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 2b8e_1_B DATA FIRST_RESID 415 DATA SEQUENCE AEKVTAVIFD KTGTLTKGKP EVTDLVPLNG DERELLRLAA IAERRSEHPI DATA SEQUENCE AEAIVKKALE HGIELGEPEK VEVIAGEGVV ADGILVGNKR LXEDFGVAVS DATA SEQUENCE NEVELALEKL EREAKTAVIV ARNGRVEGII AVSDTLKESA KPAVQELKRX DATA SEQUENCE GIKVGXITGD NWRSAEAISR ELNLDLVIAE VLPHQKSEEV KKLQAKEVVA DATA SEQUENCE FVGDGINDAP ALAQADLGIA VGXXXXXXXX XXDIVLIRDD LRDVVAAIQL DATA SEQUENCE S 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 415 A HA 0.000 nan 4.320 nan 0.000 0.244 415 A C 0.000 177.582 177.584 -0.004 0.000 1.274 415 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 415 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 416 E N -0.622 119.576 120.200 -0.003 0.000 2.399 416 E HA 0.330 4.680 4.350 0.001 0.000 0.206 416 E C 1.112 177.711 176.600 -0.002 0.000 0.812 416 E CA 0.610 57.008 56.400 -0.003 0.000 1.138 416 E CB -0.102 29.597 29.700 -0.002 0.000 1.140 416 E HN 0.377 nan 8.360 nan 0.000 0.536 417 K N 2.541 122.940 120.400 -0.001 0.000 3.358 417 K HA 0.252 4.573 4.320 0.001 0.000 0.297 417 K C 0.576 177.177 176.600 0.000 0.000 1.064 417 K CA 0.542 56.829 56.287 0.000 0.000 1.144 417 K CB -1.508 30.993 32.500 0.001 0.000 1.289 417 K HN 0.319 nan 8.250 nan 0.000 0.372 418 V N -1.272 118.641 119.914 -0.002 0.000 2.637 418 V HA 0.380 4.500 4.120 0.001 0.000 0.296 418 V C 1.087 177.182 176.094 0.001 0.000 1.046 418 V CA 0.521 62.819 62.300 -0.003 0.000 1.066 418 V CB 0.793 32.609 31.823 -0.012 0.000 0.968 418 V HN 0.557 nan 8.190 nan 0.000 0.483 419 T N 0.684 115.241 114.554 0.005 0.000 2.990 419 T HA 0.635 4.985 4.350 0.001 0.000 0.250 419 T C 0.546 175.255 174.700 0.014 0.000 1.041 419 T CA 0.458 62.563 62.100 0.010 0.000 1.010 419 T CB 0.320 69.195 68.868 0.011 0.000 1.003 419 T HN 1.697 nan 8.240 nan 0.000 0.499 420 A N 0.682 123.509 122.820 0.012 0.000 2.488 420 A HA 0.704 5.025 4.320 0.001 0.000 0.298 420 A C -1.301 176.284 177.584 0.001 0.000 1.044 420 A CA -0.648 51.400 52.037 0.019 0.000 0.693 420 A CB 1.970 20.988 19.000 0.030 0.000 1.272 420 A HN 0.214 nan 8.150 nan 0.000 0.402 421 V N 3.644 123.554 119.914 -0.006 0.000 2.448 421 V HA 0.571 4.692 4.120 0.001 0.000 0.295 421 V C -0.321 175.733 176.094 -0.068 0.000 1.025 421 V CA -0.323 61.919 62.300 -0.096 0.000 0.859 421 V CB 1.361 33.079 31.823 -0.174 0.000 0.988 421 V HN 0.817 nan 8.190 nan 0.000 0.431 422 I N 1.269 121.764 120.570 -0.125 0.000 2.436 422 I HA 0.678 4.849 4.170 0.001 0.000 0.289 422 I C -1.251 174.705 176.117 -0.267 0.000 1.010 422 I CA -0.459 60.832 61.300 -0.016 0.000 1.098 422 I CB 1.695 39.770 38.000 0.126 0.000 1.266 422 I HN 0.299 nan 8.210 nan 0.000 0.434 423 F N 3.081 122.918 119.950 -0.189 0.000 2.404 423 F HA 0.381 4.909 4.527 0.001 0.000 0.339 423 F C 0.563 176.176 175.800 -0.313 0.000 1.105 423 F CA -0.341 57.477 58.000 -0.303 0.000 1.087 423 F CB 0.867 39.758 39.000 -0.181 0.000 1.143 423 F HN 0.505 nan 8.300 nan 0.000 0.491 424 D N 2.771 122.994 120.400 -0.295 0.000 2.348 424 D HA 0.026 4.667 4.640 0.001 0.000 0.253 424 D C 1.061 177.343 176.300 -0.030 0.000 1.161 424 D CA 0.072 53.995 54.000 -0.129 0.000 0.876 424 D CB 1.072 41.800 40.800 -0.119 0.000 1.160 424 D HN 0.451 nan 8.370 nan 0.000 0.459 425 K N 2.361 122.754 120.400 -0.010 0.000 2.057 425 K HA -0.126 4.195 4.320 0.001 0.000 0.207 425 K C 1.247 177.828 176.600 -0.032 0.000 1.049 425 K CA 1.253 57.524 56.287 -0.027 0.000 0.931 425 K CB -0.068 32.407 32.500 -0.042 0.000 0.714 425 K HN 0.453 nan 8.250 nan 0.000 0.440 426 T N -0.156 114.383 114.554 -0.026 0.000 2.545 426 T HA -0.134 4.217 4.350 0.001 0.000 0.261 426 T C 1.429 176.116 174.700 -0.021 0.000 1.097 426 T CA 1.745 63.829 62.100 -0.026 0.000 1.189 426 T CB -0.551 68.302 68.868 -0.024 0.000 0.863 426 T HN 0.447 nan 8.240 nan 0.000 0.405 427 G N 0.118 108.909 108.800 -0.015 0.000 3.639 427 G HA2 0.398 4.358 3.960 0.001 0.000 0.279 427 G HA3 0.398 4.358 3.960 0.001 0.000 0.279 427 G C 0.451 175.346 174.900 -0.009 0.000 1.312 427 G CA 0.058 45.152 45.100 -0.011 0.000 1.355 427 G HN 0.478 nan 8.290 nan 0.000 0.595 428 T N -0.566 113.982 114.554 -0.009 0.000 3.631 428 T HA 0.071 4.421 4.350 0.001 0.000 0.264 428 T C 2.013 176.705 174.700 -0.013 0.000 0.974 428 T CA -0.225 61.883 62.100 0.013 0.000 1.143 428 T CB -0.182 68.714 68.868 0.047 0.000 1.149 428 T HN 0.078 nan 8.240 nan 0.000 0.410 429 L N 2.232 123.425 121.223 -0.050 0.000 2.341 429 L HA 0.206 4.547 4.340 0.001 0.000 0.214 429 L C 1.331 178.146 176.870 -0.093 0.000 1.115 429 L CA 0.763 55.526 54.840 -0.127 0.000 0.820 429 L CB -0.236 41.724 42.059 -0.165 0.000 0.944 429 L HN 0.434 nan 8.230 nan 0.000 0.452 430 T N -4.908 109.610 114.554 -0.060 0.000 2.950 430 T HA 0.427 4.777 4.350 0.001 0.000 0.288 430 T C 0.712 175.390 174.700 -0.036 0.000 1.035 430 T CA -0.250 61.820 62.100 -0.049 0.000 1.028 430 T CB 1.877 70.719 68.868 -0.042 0.000 1.109 430 T HN -0.035 nan 8.240 nan 0.000 0.514 431 K N -0.283 120.098 120.400 -0.030 0.000 2.589 431 K HA 0.385 4.705 4.320 0.001 0.000 0.192 431 K C 1.832 178.421 176.600 -0.018 0.000 1.029 431 K CA 0.819 57.093 56.287 -0.023 0.000 1.031 431 K CB -1.517 30.971 32.500 -0.020 0.000 0.821 431 K HN 1.872 nan 8.250 nan 0.000 0.502 432 G N -1.574 107.215 108.800 -0.020 0.000 2.200 432 G HA2 -0.132 3.829 3.960 0.001 0.000 0.267 432 G HA3 -0.132 3.829 3.960 0.001 0.000 0.267 432 G C 0.557 175.449 174.900 -0.013 0.000 0.993 432 G CA 1.172 46.262 45.100 -0.016 0.000 0.701 432 G HN 1.490 nan 8.290 nan 0.000 0.524 433 K N 0.923 121.315 120.400 -0.013 0.000 2.533 433 K HA 0.704 5.025 4.320 0.001 0.000 0.207 433 K C -1.488 175.105 176.600 -0.012 0.000 1.052 433 K CA -0.842 55.438 56.287 -0.011 0.000 1.030 433 K CB 0.482 32.977 32.500 -0.009 0.000 1.522 433 K HN 0.396 nan 8.250 nan 0.000 0.543 434 P HA 0.098 nan 4.420 nan 0.000 0.265 434 P C -0.723 176.568 177.300 -0.015 0.000 1.193 434 P CA 0.289 63.381 63.100 -0.014 0.000 0.765 434 P CB 0.912 32.605 31.700 -0.012 0.000 0.823 435 E N 1.786 121.976 120.200 -0.016 0.000 2.343 435 E HA 0.341 4.691 4.350 0.001 0.000 0.270 435 E C -1.102 175.484 176.600 -0.024 0.000 0.895 435 E CA -1.067 55.321 56.400 -0.020 0.000 0.767 435 E CB 2.285 31.976 29.700 -0.015 0.000 1.248 435 E HN 0.093 nan 8.360 nan 0.000 0.440 436 V N 2.788 122.681 119.914 -0.035 0.000 2.572 436 V HA 0.082 4.203 4.120 0.001 0.000 0.291 436 V C 1.136 177.214 176.094 -0.025 0.000 1.039 436 V CA 0.941 63.218 62.300 -0.038 0.000 1.055 436 V CB 0.980 32.764 31.823 -0.065 0.000 0.969 436 V HN 0.953 nan 8.190 nan 0.000 0.482 437 T N -0.422 114.123 114.554 -0.015 0.000 2.959 437 T HA 0.277 4.627 4.350 0.001 0.000 0.254 437 T C -0.007 174.693 174.700 -0.000 0.000 1.003 437 T CA -0.169 61.928 62.100 -0.005 0.000 0.950 437 T CB 0.284 69.150 68.868 -0.004 0.000 1.090 437 T HN 0.619 nan 8.240 nan 0.000 0.503 438 D N 0.447 120.844 120.400 -0.004 0.000 2.857 438 D HA 0.627 5.268 4.640 0.001 0.000 0.227 438 D C -1.459 174.839 176.300 -0.003 0.000 1.192 438 D CA -0.494 53.507 54.000 0.000 0.000 0.857 438 D CB 2.226 43.026 40.800 0.001 0.000 1.645 438 D HN 0.130 nan 8.370 nan 0.000 0.482 439 L N 1.659 122.883 121.223 0.003 0.000 2.415 439 L HA 0.515 4.855 4.340 0.001 0.000 0.268 439 L C -1.100 175.773 176.870 0.005 0.000 0.984 439 L CA -0.927 53.913 54.840 0.001 0.000 0.853 439 L CB 1.686 43.748 42.059 0.006 0.000 1.215 439 L HN 0.179 nan 8.230 nan 0.000 0.419 440 V N 4.541 124.456 119.914 0.002 0.000 2.266 440 V HA 0.316 4.437 4.120 0.001 0.000 0.271 440 V C -2.082 174.014 176.094 0.003 0.000 1.032 440 V CA -1.309 60.993 62.300 0.004 0.000 0.806 440 V CB 1.210 33.036 31.823 0.004 0.000 1.052 440 V HN 0.512 nan 8.190 nan 0.000 0.449 441 P HA 0.366 nan 4.420 nan 0.000 0.290 441 P C 0.389 177.691 177.300 0.003 0.000 1.276 441 P CA -0.301 62.801 63.100 0.003 0.000 0.808 441 P CB 2.307 34.009 31.700 0.003 0.000 0.966 442 L N 2.097 123.321 121.223 0.002 0.000 2.408 442 L HA 0.188 4.528 4.340 0.001 0.000 0.215 442 L C 0.660 177.532 176.870 0.003 0.000 1.081 442 L CA 0.739 55.581 54.840 0.003 0.000 0.840 442 L CB -0.256 41.805 42.059 0.004 0.000 1.002 442 L HN 0.414 nan 8.230 nan 0.000 0.468 443 N N -0.432 118.269 118.700 0.002 0.000 2.295 443 N HA 0.533 5.274 4.740 0.001 0.000 0.293 443 N C -0.035 175.476 175.510 0.002 0.000 1.040 443 N CA 0.050 53.101 53.050 0.002 0.000 0.840 443 N CB 2.197 40.685 38.487 0.001 0.000 1.468 443 N HN 0.124 nan 8.380 nan 0.000 0.478 444 G N 1.589 110.391 108.800 0.002 0.000 2.698 444 G HA2 -0.234 3.726 3.960 0.001 0.000 0.233 444 G HA3 -0.234 3.726 3.960 0.001 0.000 0.233 444 G C -1.113 173.789 174.900 0.004 0.000 1.352 444 G CA -0.128 44.974 45.100 0.003 0.000 0.879 444 G HN 0.758 nan 8.290 nan 0.000 0.567 445 D N -0.751 119.652 120.400 0.005 0.000 2.440 445 D HA 0.449 5.090 4.640 0.001 0.000 0.258 445 D C 1.226 177.532 176.300 0.010 0.000 1.092 445 D CA -0.061 53.944 54.000 0.008 0.000 1.016 445 D CB 0.616 41.421 40.800 0.009 0.000 1.141 445 D HN 0.605 nan 8.370 nan 0.000 0.552 446 E N -0.419 119.790 120.200 0.015 0.000 2.058 446 E HA -0.235 4.115 4.350 0.001 0.000 0.194 446 E C 1.948 178.561 176.600 0.022 0.000 0.997 446 E CA 0.988 57.400 56.400 0.019 0.000 0.801 446 E CB 0.012 29.730 29.700 0.030 0.000 0.746 446 E HN 0.436 nan 8.360 nan 0.000 0.450 447 R N 0.952 121.470 120.500 0.030 0.000 2.081 447 R HA -0.204 4.136 4.340 0.001 0.000 0.235 447 R C 2.201 178.511 176.300 0.017 0.000 1.131 447 R CA 1.628 57.748 56.100 0.035 0.000 0.960 447 R CB -0.009 30.314 30.300 0.039 0.000 0.856 447 R HN -0.019 nan 8.270 nan 0.000 0.436 448 E N 0.478 120.684 120.200 0.011 0.000 2.150 448 E HA -0.159 4.192 4.350 0.001 0.000 0.193 448 E C 1.752 178.351 176.600 -0.002 0.000 0.985 448 E CA 0.758 57.160 56.400 0.003 0.000 0.814 448 E CB -0.223 29.479 29.700 0.002 0.000 0.752 448 E HN 0.290 nan 8.360 nan 0.000 0.466 449 L N 0.081 121.303 121.223 -0.002 0.000 2.046 449 L HA -0.055 4.285 4.340 0.001 0.000 0.208 449 L C 2.227 179.088 176.870 -0.014 0.000 1.077 449 L CA 1.513 56.349 54.840 -0.008 0.000 0.747 449 L CB -0.531 41.524 42.059 -0.005 0.000 0.896 449 L HN 0.279 nan 8.230 nan 0.000 0.432 450 L N -0.688 120.527 121.223 -0.014 0.000 2.017 450 L HA -0.252 4.089 4.340 0.001 0.000 0.208 450 L C 2.858 179.713 176.870 -0.026 0.000 1.073 450 L CA 1.696 56.520 54.840 -0.027 0.000 0.745 450 L CB -0.325 41.715 42.059 -0.031 0.000 0.894 450 L HN 0.363 nan 8.230 nan 0.000 0.432 451 R N 0.002 120.494 120.500 -0.014 0.000 2.080 451 R HA -0.202 4.139 4.340 0.001 0.000 0.236 451 R C 2.360 178.649 176.300 -0.019 0.000 1.137 451 R CA 1.575 57.667 56.100 -0.013 0.000 0.943 451 R CB -0.361 29.937 30.300 -0.005 0.000 0.846 451 R HN 0.311 nan 8.270 nan 0.000 0.431 452 L N 0.412 121.624 121.223 -0.019 0.000 1.971 452 L HA -0.244 4.097 4.340 0.001 0.000 0.215 452 L C 2.781 179.633 176.870 -0.031 0.000 1.072 452 L CA 1.675 56.501 54.840 -0.023 0.000 0.758 452 L CB -0.698 41.348 42.059 -0.023 0.000 0.889 452 L HN 0.422 nan 8.230 nan 0.000 0.433 453 A N -0.215 122.586 122.820 -0.032 0.000 1.873 453 A HA -0.263 4.058 4.320 0.001 0.000 0.218 453 A C 2.479 180.039 177.584 -0.039 0.000 1.193 453 A CA 2.131 54.146 52.037 -0.037 0.000 0.629 453 A CB -0.947 18.032 19.000 -0.035 0.000 0.826 453 A HN 0.476 nan 8.150 nan 0.000 0.447 454 A N -0.416 122.382 122.820 -0.037 0.000 1.978 454 A HA -0.095 4.225 4.320 0.001 0.000 0.220 454 A C 2.126 179.689 177.584 -0.035 0.000 1.170 454 A CA 1.601 53.616 52.037 -0.037 0.000 0.636 454 A CB -0.600 18.378 19.000 -0.036 0.000 0.810 454 A HN 0.539 nan 8.150 nan 0.000 0.448 455 I N -0.620 119.930 120.570 -0.032 0.000 2.286 455 I HA -0.206 3.964 4.170 0.001 0.000 0.245 455 I C 2.857 178.951 176.117 -0.038 0.000 1.104 455 I CA 1.005 62.287 61.300 -0.031 0.000 1.397 455 I CB -0.296 37.688 38.000 -0.026 0.000 1.072 455 I HN 0.344 nan 8.210 nan 0.000 0.417 456 A N -0.110 122.683 122.820 -0.044 0.000 2.066 456 A HA -0.172 4.148 4.320 0.001 0.000 0.218 456 A C 2.053 179.600 177.584 -0.062 0.000 1.157 456 A CA 1.423 53.427 52.037 -0.055 0.000 0.670 456 A CB -0.302 18.660 19.000 -0.063 0.000 0.804 456 A HN 0.326 nan 8.150 nan 0.000 0.453 457 E N -0.754 119.412 120.200 -0.057 0.000 2.474 457 E HA 0.134 4.485 4.350 0.001 0.000 0.195 457 E C 1.806 178.369 176.600 -0.061 0.000 1.039 457 E CA -0.063 56.298 56.400 -0.064 0.000 0.881 457 E CB -0.156 29.511 29.700 -0.054 0.000 0.970 457 E HN 0.505 nan 8.360 nan 0.000 0.486 458 R N 0.160 120.630 120.500 -0.050 0.000 2.159 458 R HA -0.050 4.291 4.340 0.001 0.000 0.237 458 R C 0.628 176.901 176.300 -0.045 0.000 1.131 458 R CA 0.971 57.046 56.100 -0.042 0.000 0.982 458 R CB 0.219 30.499 30.300 -0.033 0.000 0.868 458 R HN -0.049 nan 8.270 nan 0.000 0.453 459 R N -0.647 119.819 120.500 -0.057 0.000 2.466 459 R HA 0.174 4.515 4.340 0.001 0.000 0.279 459 R C -0.085 176.162 176.300 -0.089 0.000 0.976 459 R CA 0.011 56.076 56.100 -0.058 0.000 1.081 459 R CB 0.715 30.985 30.300 -0.049 0.000 1.215 459 R HN -0.082 nan 8.270 nan 0.000 0.546 460 S N 0.675 116.302 115.700 -0.121 0.000 2.449 460 S HA 0.398 4.869 4.470 0.001 0.000 0.310 460 S C 0.322 174.831 174.600 -0.151 0.000 1.096 460 S CA -0.153 57.912 58.200 -0.225 0.000 1.095 460 S CB 1.253 64.264 63.200 -0.314 0.000 1.007 460 S HN 0.404 nan 8.310 nan 0.000 0.474 461 E N 3.401 123.541 120.200 -0.100 0.000 2.336 461 E HA 0.234 4.585 4.350 0.001 0.000 0.214 461 E C -0.296 176.445 176.600 0.237 0.000 1.144 461 E CA -0.247 56.188 56.400 0.060 0.000 1.294 461 E CB -0.425 29.322 29.700 0.078 0.000 1.263 461 E HN 0.895 nan 8.360 nan 0.000 0.439 462 H N -0.176 118.888 119.070 -0.011 0.000 2.533 462 H HA 0.253 4.810 4.556 0.001 0.000 0.343 462 H C -1.414 173.905 175.328 -0.016 0.000 1.160 462 H CA -2.525 53.515 56.048 -0.013 0.000 1.218 462 H CB 2.491 32.245 29.762 -0.014 0.000 1.566 462 H HN 0.036 nan 8.280 nan 0.000 0.522 463 P HA -0.195 nan 4.420 nan 0.000 0.216 463 P C 1.268 178.588 177.300 0.033 0.000 1.153 463 P CA 1.243 64.368 63.100 0.042 0.000 0.858 463 P CB 0.349 32.056 31.700 0.012 0.000 0.789 464 I N 0.604 121.200 120.570 0.044 0.000 2.252 464 I HA -0.164 4.006 4.170 0.001 0.000 0.245 464 I C 2.756 178.880 176.117 0.012 0.000 1.102 464 I CA 1.279 62.592 61.300 0.022 0.000 1.385 464 I CB -1.672 36.343 38.000 0.025 0.000 1.064 464 I HN -0.087 nan 8.210 nan 0.000 0.414 465 A N 0.101 122.936 122.820 0.024 0.000 1.865 465 A HA -0.256 4.064 4.320 0.001 0.000 0.217 465 A C 2.268 179.844 177.584 -0.014 0.000 1.191 465 A CA 2.008 54.038 52.037 -0.011 0.000 0.623 465 A CB -0.802 18.174 19.000 -0.041 0.000 0.826 465 A HN 0.509 nan 8.150 nan 0.000 0.444 466 E N -0.321 119.880 120.200 0.001 0.000 2.110 466 E HA -0.082 4.269 4.350 0.001 0.000 0.193 466 E C 2.303 178.895 176.600 -0.014 0.000 0.988 466 E CA 0.817 57.214 56.400 -0.005 0.000 0.804 466 E CB -0.310 29.394 29.700 0.007 0.000 0.745 466 E HN 0.628 nan 8.360 nan 0.000 0.458 467 A N 1.481 124.294 122.820 -0.013 0.000 1.883 467 A HA -0.194 4.127 4.320 0.001 0.000 0.217 467 A C 2.202 179.762 177.584 -0.039 0.000 1.186 467 A CA 1.181 53.204 52.037 -0.023 0.000 0.624 467 A CB -0.619 18.369 19.000 -0.020 0.000 0.822 467 A HN 0.133 nan 8.150 nan 0.000 0.444 468 I N -0.509 120.039 120.570 -0.037 0.000 2.179 468 I HA -0.221 3.950 4.170 0.001 0.000 0.242 468 I C 2.379 178.463 176.117 -0.055 0.000 1.088 468 I CA 1.254 62.524 61.300 -0.050 0.000 1.357 468 I CB -0.453 37.522 38.000 -0.041 0.000 1.051 468 I HN 0.156 nan 8.210 nan 0.000 0.409 469 V N 1.372 121.261 119.914 -0.042 0.000 2.287 469 V HA -0.347 3.773 4.120 0.001 0.000 0.248 469 V C 3.061 179.131 176.094 -0.041 0.000 1.053 469 V CA 2.653 64.930 62.300 -0.038 0.000 1.027 469 V CB -1.288 30.517 31.823 -0.029 0.000 0.646 469 V HN 0.548 nan 8.190 nan 0.000 0.447 470 K N 0.317 120.694 120.400 -0.038 0.000 2.020 470 K HA -0.303 4.018 4.320 0.001 0.000 0.212 470 K C 2.096 178.660 176.600 -0.060 0.000 1.050 470 K CA 2.342 58.607 56.287 -0.036 0.000 0.929 470 K CB -0.775 31.708 32.500 -0.028 0.000 0.714 470 K HN 0.429 nan 8.250 nan 0.000 0.443 471 K N 0.078 120.418 120.400 -0.100 0.000 2.147 471 K HA 0.091 4.411 4.320 0.001 0.000 0.205 471 K C 2.228 178.685 176.600 -0.240 0.000 1.049 471 K CA 1.450 57.615 56.287 -0.203 0.000 0.936 471 K CB -0.534 31.828 32.500 -0.229 0.000 0.722 471 K HN 0.422 nan 8.250 nan 0.000 0.446 472 A N 0.083 122.825 122.820 -0.130 0.000 1.968 472 A HA -0.053 4.268 4.320 0.001 0.000 0.217 472 A C 1.920 179.493 177.584 -0.019 0.000 1.169 472 A CA 0.871 52.863 52.037 -0.074 0.000 0.638 472 A CB -0.361 18.610 19.000 -0.048 0.000 0.812 472 A HN 0.222 nan 8.150 nan 0.000 0.446 473 L N -0.123 121.089 121.223 -0.018 0.000 2.044 473 L HA -0.123 4.218 4.340 0.001 0.000 0.205 473 L C 2.447 179.338 176.870 0.035 0.000 1.075 473 L CA 2.147 56.991 54.840 0.007 0.000 0.747 473 L CB -1.329 40.730 42.059 -0.000 0.000 0.903 473 L HN 0.613 nan 8.230 nan 0.000 0.435 474 E N -0.467 119.755 120.200 0.036 0.000 2.130 474 E HA -0.256 4.095 4.350 0.001 0.000 0.196 474 E C 1.199 177.938 176.600 0.233 0.000 0.998 474 E CA 1.279 57.741 56.400 0.103 0.000 0.806 474 E CB -0.033 29.720 29.700 0.089 0.000 0.738 474 E HN 0.630 nan 8.360 nan 0.000 0.459 475 H N -1.526 117.541 119.070 -0.004 0.000 2.537 475 H HA 0.178 4.735 4.556 0.001 0.000 0.295 475 H C 0.800 176.126 175.328 -0.004 0.000 1.054 475 H CA -0.155 55.890 56.048 -0.004 0.000 1.156 475 H CB 0.543 30.302 29.762 -0.005 0.000 1.468 475 H HN 0.350 nan 8.280 nan 0.000 0.551 476 G N 1.910 110.773 108.800 0.105 0.000 2.258 476 G HA2 -0.309 3.652 3.960 0.001 0.000 0.274 476 G HA3 -0.309 3.652 3.960 0.001 0.000 0.274 476 G C 0.193 175.119 174.900 0.044 0.000 1.021 476 G CA 0.120 45.252 45.100 0.054 0.000 0.798 476 G HN 0.412 nan 8.290 nan 0.000 0.507 477 I N 0.358 120.958 120.570 0.049 0.000 2.416 477 I HA 0.233 4.404 4.170 0.001 0.000 0.288 477 I C 0.834 176.960 176.117 0.015 0.000 1.051 477 I CA -0.378 60.940 61.300 0.031 0.000 1.375 477 I CB 1.031 39.047 38.000 0.027 0.000 1.407 477 I HN 0.151 nan 8.210 nan 0.000 0.516 478 E N 6.498 126.705 120.200 0.010 0.000 2.316 478 E HA 0.376 4.726 4.350 0.001 0.000 0.275 478 E C -1.138 175.462 176.600 -0.000 0.000 1.029 478 E CA -0.287 56.116 56.400 0.005 0.000 0.871 478 E CB 0.792 30.495 29.700 0.004 0.000 1.022 478 E HN 0.413 nan 8.360 nan 0.000 0.418 479 L N 3.180 124.401 121.223 -0.003 0.000 2.346 479 L HA 0.553 4.894 4.340 0.001 0.000 0.276 479 L C 0.717 177.582 176.870 -0.009 0.000 1.006 479 L CA -1.008 53.827 54.840 -0.008 0.000 0.817 479 L CB 1.808 43.860 42.059 -0.012 0.000 1.272 479 L HN 0.601 nan 8.230 nan 0.000 0.421 480 G N 1.190 109.984 108.800 -0.010 0.000 2.525 480 G HA2 0.420 4.381 3.960 0.001 0.000 0.287 480 G HA3 0.420 4.381 3.960 0.001 0.000 0.287 480 G C -0.678 174.214 174.900 -0.013 0.000 1.350 480 G CA -0.318 44.775 45.100 -0.010 0.000 1.039 480 G HN 0.514 nan 8.290 nan 0.000 0.513 481 E N 1.185 121.378 120.200 -0.013 0.000 2.165 481 E HA 0.296 4.647 4.350 0.001 0.000 0.266 481 E C -2.050 174.540 176.600 -0.016 0.000 0.889 481 E CA -1.354 55.037 56.400 -0.015 0.000 0.756 481 E CB 2.070 31.762 29.700 -0.012 0.000 1.131 481 E HN 0.340 nan 8.360 nan 0.000 0.411 482 P HA 0.167 nan 4.420 nan 0.000 0.272 482 P C 0.160 177.449 177.300 -0.018 0.000 1.223 482 P CA -0.099 62.988 63.100 -0.022 0.000 0.784 482 P CB 1.888 33.570 31.700 -0.030 0.000 0.923 483 E N 1.172 121.363 120.200 -0.015 0.000 2.033 483 E HA 0.007 4.357 4.350 0.001 0.000 0.194 483 E C 0.133 176.727 176.600 -0.010 0.000 0.960 483 E CA 0.567 56.961 56.400 -0.010 0.000 0.842 483 E CB -0.012 29.684 29.700 -0.007 0.000 0.816 483 E HN 0.489 nan 8.360 nan 0.000 0.468 484 K N 1.746 122.141 120.400 -0.009 0.000 2.276 484 K HA 0.323 4.643 4.320 0.001 0.000 0.285 484 K C -0.993 175.598 176.600 -0.015 0.000 1.062 484 K CA -0.147 56.136 56.287 -0.006 0.000 0.918 484 K CB 1.824 34.326 32.500 0.002 0.000 1.055 484 K HN -0.077 nan 8.250 nan 0.000 0.477 485 V N 2.990 122.895 119.914 -0.015 0.000 2.525 485 V HA 0.181 4.301 4.120 0.001 0.000 0.299 485 V C -0.594 175.489 176.094 -0.018 0.000 1.034 485 V CA -0.754 61.529 62.300 -0.027 0.000 0.863 485 V CB 1.585 33.387 31.823 -0.036 0.000 0.999 485 V HN 0.801 nan 8.190 nan 0.000 0.423 486 E N 4.524 124.711 120.200 -0.021 0.000 2.145 486 E HA 0.562 4.913 4.350 0.001 0.000 0.262 486 E C -1.551 175.041 176.600 -0.014 0.000 0.883 486 E CA -0.479 55.922 56.400 0.002 0.000 0.748 486 E CB 1.840 31.564 29.700 0.041 0.000 1.140 486 E HN 0.472 nan 8.360 nan 0.000 0.417 487 V N 6.670 126.575 119.914 -0.015 0.000 2.383 487 V HA 0.315 4.436 4.120 0.001 0.000 0.275 487 V C 0.199 176.311 176.094 0.030 0.000 1.036 487 V CA -0.453 61.831 62.300 -0.027 0.000 0.889 487 V CB 0.967 32.741 31.823 -0.083 0.000 0.985 487 V HN 0.684 nan 8.190 nan 0.000 0.459 488 I N 4.649 125.248 120.570 0.049 0.000 2.371 488 I HA 0.467 4.637 4.170 0.001 0.000 0.282 488 I C 0.867 177.042 176.117 0.098 0.000 1.031 488 I CA -0.510 60.838 61.300 0.080 0.000 1.180 488 I CB 1.301 39.359 38.000 0.096 0.000 1.336 488 I HN 0.685 nan 8.210 nan 0.000 0.467 489 A N 4.582 127.472 122.820 0.117 0.000 2.584 489 A HA 0.355 4.676 4.320 0.001 0.000 0.239 489 A C 1.401 179.029 177.584 0.072 0.000 1.043 489 A CA 0.881 52.990 52.037 0.120 0.000 0.756 489 A CB -0.329 18.722 19.000 0.087 0.000 0.963 489 A HN 1.271 nan 8.150 nan 0.000 0.511 490 G N 1.638 110.472 108.800 0.057 0.000 2.160 490 G HA2 -0.229 3.731 3.960 0.001 0.000 0.251 490 G HA3 -0.229 3.731 3.960 0.001 0.000 0.251 490 G C 0.272 175.202 174.900 0.049 0.000 1.008 490 G CA 0.917 46.038 45.100 0.036 0.000 0.724 490 G HN 0.887 nan 8.290 nan 0.000 0.514 491 E N -2.445 117.792 120.200 0.062 0.000 3.297 491 E HA 0.431 4.782 4.350 0.001 0.000 0.232 491 E C 1.129 177.758 176.600 0.048 0.000 1.143 491 E CA 0.444 56.881 56.400 0.061 0.000 1.741 491 E CB 0.980 30.728 29.700 0.080 0.000 1.925 491 E HN 1.306 nan 8.360 nan 0.000 0.924 492 G N 0.794 109.621 108.800 0.045 0.000 2.403 492 G HA2 0.220 4.181 3.960 0.001 0.000 0.223 492 G HA3 0.220 4.181 3.960 0.001 0.000 0.223 492 G C -1.953 172.934 174.900 -0.020 0.000 1.287 492 G CA -0.119 44.988 45.100 0.010 0.000 0.982 492 G HN 0.274 nan 8.290 nan 0.000 0.471 493 V N -0.829 119.045 119.914 -0.066 0.000 3.007 493 V HA 0.801 4.922 4.120 0.001 0.000 0.311 493 V C -1.164 174.839 176.094 -0.152 0.000 1.120 493 V CA -0.665 61.580 62.300 -0.093 0.000 0.980 493 V CB 2.054 33.820 31.823 -0.095 0.000 1.033 493 V HN 1.216 nan 8.190 nan 0.000 0.429 494 V N 5.061 124.878 119.914 -0.162 0.000 2.409 494 V HA 0.864 4.984 4.120 0.001 0.000 0.290 494 V C 0.066 176.082 176.094 -0.130 0.000 1.017 494 V CA 0.062 62.223 62.300 -0.231 0.000 0.841 494 V CB 1.296 32.911 31.823 -0.346 0.000 1.003 494 V HN 1.216 nan 8.190 nan 0.000 0.426 495 A N 3.233 125.984 122.820 -0.114 0.000 2.375 495 A HA 0.686 5.006 4.320 0.001 0.000 0.291 495 A C -0.093 177.455 177.584 -0.060 0.000 1.160 495 A CA -0.506 51.487 52.037 -0.073 0.000 0.747 495 A CB 0.394 19.355 19.000 -0.065 0.000 1.170 495 A HN 0.848 nan 8.150 nan 0.000 0.458 496 D N 2.111 122.486 120.400 -0.042 0.000 2.697 496 D HA -0.204 4.437 4.640 0.001 0.000 0.235 496 D C 1.247 177.526 176.300 -0.034 0.000 1.167 496 D CA 2.635 56.618 54.000 -0.028 0.000 0.656 496 D CB -1.205 39.581 40.800 -0.023 0.000 1.025 496 D HN 1.956 nan 8.370 nan 0.000 0.419 497 G N -1.174 107.599 108.800 -0.044 0.000 2.184 497 G HA2 -0.311 3.650 3.960 0.001 0.000 0.264 497 G HA3 -0.311 3.650 3.960 0.001 0.000 0.264 497 G C 0.309 175.167 174.900 -0.071 0.000 0.975 497 G CA 0.343 45.416 45.100 -0.046 0.000 0.642 497 G HN 0.500 nan 8.290 nan 0.000 0.536 498 I N 1.361 121.880 120.570 -0.085 0.000 2.359 498 I HA 0.521 4.691 4.170 0.001 0.000 0.294 498 I C 0.622 176.659 176.117 -0.133 0.000 0.987 498 I CA -0.870 60.377 61.300 -0.087 0.000 1.225 498 I CB 1.260 39.222 38.000 -0.064 0.000 1.366 498 I HN -0.000 nan 8.210 nan 0.000 0.466 499 L N 6.340 127.481 121.223 -0.137 0.000 2.329 499 L HA 0.694 5.034 4.340 0.001 0.000 0.279 499 L C -0.607 176.198 176.870 -0.107 0.000 1.014 499 L CA -0.891 53.845 54.840 -0.173 0.000 0.814 499 L CB 2.138 44.069 42.059 -0.214 0.000 1.257 499 L HN 0.199 nan 8.230 nan 0.000 0.424 500 V N 1.988 121.842 119.914 -0.100 0.000 2.509 500 V HA 0.848 4.968 4.120 0.001 0.000 0.289 500 V C 0.120 176.185 176.094 -0.048 0.000 1.026 500 V CA -0.259 62.003 62.300 -0.062 0.000 0.872 500 V CB 1.173 32.963 31.823 -0.056 0.000 1.017 500 V HN 1.051 nan 8.190 nan 0.000 0.436 501 G N 4.263 113.046 108.800 -0.029 0.000 2.364 501 G HA2 0.374 4.334 3.960 0.001 0.000 0.286 501 G HA3 0.374 4.334 3.960 0.001 0.000 0.286 501 G C -1.157 173.748 174.900 0.007 0.000 1.241 501 G CA -0.255 44.841 45.100 -0.006 0.000 0.887 501 G HN 0.748 nan 8.290 nan 0.000 0.484 502 N N -0.774 117.939 118.700 0.023 0.000 2.431 502 N HA 0.514 5.255 4.740 0.001 0.000 0.289 502 N C 1.395 176.928 175.510 0.038 0.000 1.277 502 N CA 0.682 53.750 53.050 0.030 0.000 0.972 502 N CB 0.095 38.603 38.487 0.036 0.000 1.143 502 N HN 0.907 nan 8.380 nan 0.000 0.578 503 K N -0.356 120.068 120.400 0.041 0.000 2.211 503 K HA -0.065 4.256 4.320 0.001 0.000 0.203 503 K C 2.136 178.770 176.600 0.056 0.000 1.050 503 K CA 1.467 57.780 56.287 0.045 0.000 0.945 503 K CB -0.916 31.608 32.500 0.041 0.000 0.732 503 K HN 0.604 nan 8.250 nan 0.000 0.451 504 R N -0.851 119.684 120.500 0.060 0.000 2.070 504 R HA 0.009 4.350 4.340 0.001 0.000 0.233 504 R C 1.310 177.669 176.300 0.099 0.000 1.137 504 R CA 0.851 56.992 56.100 0.069 0.000 0.945 504 R CB -0.601 29.738 30.300 0.065 0.000 0.845 504 R HN 0.430 nan 8.270 nan 0.000 0.430 508 D N -0.289 120.164 120.400 0.087 0.000 2.239 508 D HA -0.059 4.582 4.640 0.001 0.000 0.202 508 D C 1.022 177.224 176.300 -0.164 0.000 0.993 508 D CA 1.281 55.276 54.000 -0.010 0.000 0.874 508 D CB -0.174 40.652 40.800 0.044 0.000 0.922 508 D HN 0.508 nan 8.370 nan 0.000 0.464 509 F N -0.801 119.154 119.950 0.008 0.000 2.639 509 F HA 0.300 4.827 4.527 0.001 0.000 0.302 509 F C 1.631 177.435 175.800 0.006 0.000 1.097 509 F CA -0.064 57.940 58.000 0.006 0.000 1.294 509 F CB 0.705 39.708 39.000 0.006 0.000 1.027 509 F HN -0.058 nan 8.300 nan 0.000 0.550 510 G N 1.087 109.948 108.800 0.102 0.000 2.198 510 G HA2 -0.270 3.691 3.960 0.001 0.000 0.260 510 G HA3 -0.270 3.691 3.960 0.001 0.000 0.260 510 G C -0.081 174.866 174.900 0.078 0.000 1.025 510 G CA 0.161 45.301 45.100 0.067 0.000 0.769 510 G HN 0.151 nan 8.290 nan 0.000 0.507 511 V N 0.813 120.786 119.914 0.099 0.000 2.406 511 V HA 0.657 4.778 4.120 0.001 0.000 0.272 511 V C 1.025 177.149 176.094 0.050 0.000 1.043 511 V CA -0.286 62.056 62.300 0.070 0.000 0.915 511 V CB 1.239 33.102 31.823 0.067 0.000 0.988 511 V HN 1.031 nan 8.190 nan 0.000 0.466 512 A N 5.418 128.260 122.820 0.036 0.000 2.440 512 A HA 0.556 4.876 4.320 0.001 0.000 0.251 512 A C -0.271 177.329 177.584 0.025 0.000 1.089 512 A CA -0.145 51.909 52.037 0.028 0.000 0.779 512 A CB 0.349 19.363 19.000 0.022 0.000 1.022 512 A HN 0.703 nan 8.150 nan 0.000 0.492 513 V N 3.615 123.543 119.914 0.024 0.000 2.378 513 V HA 0.383 4.504 4.120 0.001 0.000 0.288 513 V C 0.570 176.675 176.094 0.018 0.000 1.016 513 V CA -0.185 62.128 62.300 0.021 0.000 0.840 513 V CB 1.229 33.067 31.823 0.025 0.000 0.994 513 V HN 1.111 nan 8.190 nan 0.000 0.431 514 S N 2.956 118.665 115.700 0.015 0.000 2.632 514 S HA 0.241 4.712 4.470 0.001 0.000 0.267 514 S C 0.875 175.483 174.600 0.013 0.000 1.276 514 S CA -0.300 57.908 58.200 0.013 0.000 0.998 514 S CB 0.624 63.830 63.200 0.011 0.000 0.953 514 S HN 0.675 nan 8.310 nan 0.000 0.547 515 N N 0.688 119.395 118.700 0.011 0.000 2.244 515 N HA -0.093 4.648 4.740 0.001 0.000 0.183 515 N C 1.395 176.911 175.510 0.011 0.000 1.016 515 N CA 1.254 54.311 53.050 0.011 0.000 0.866 515 N CB -0.182 38.311 38.487 0.009 0.000 0.980 515 N HN 0.655 nan 8.380 nan 0.000 0.430 516 E N 0.318 120.524 120.200 0.010 0.000 2.051 516 E HA -0.105 4.246 4.350 0.001 0.000 0.192 516 E C 2.027 178.633 176.600 0.010 0.000 0.991 516 E CA 0.695 57.100 56.400 0.009 0.000 0.799 516 E CB -0.339 29.366 29.700 0.008 0.000 0.748 516 E HN 0.099 nan 8.360 nan 0.000 0.449 517 V N 0.847 120.768 119.914 0.011 0.000 2.261 517 V HA -0.262 3.858 4.120 0.001 0.000 0.246 517 V C 2.337 178.439 176.094 0.013 0.000 1.047 517 V CA 2.037 64.344 62.300 0.011 0.000 1.015 517 V CB -0.515 31.316 31.823 0.012 0.000 0.642 517 V HN 0.227 nan 8.190 nan 0.000 0.446 518 E N 0.512 120.721 120.200 0.015 0.000 2.049 518 E HA -0.232 4.119 4.350 0.001 0.000 0.198 518 E C 2.062 178.672 176.600 0.017 0.000 1.007 518 E CA 1.778 58.189 56.400 0.017 0.000 0.809 518 E CB -0.458 29.252 29.700 0.018 0.000 0.749 518 E HN 0.530 nan 8.360 nan 0.000 0.450 519 L N -0.146 121.086 121.223 0.014 0.000 2.012 519 L HA -0.211 4.129 4.340 0.001 0.000 0.210 519 L C 2.576 179.454 176.870 0.013 0.000 1.073 519 L CA 1.268 56.117 54.840 0.013 0.000 0.748 519 L CB -0.706 41.360 42.059 0.011 0.000 0.891 519 L HN 0.277 nan 8.230 nan 0.000 0.431 520 A N -0.157 122.670 122.820 0.012 0.000 1.917 520 A HA -0.262 4.059 4.320 0.001 0.000 0.219 520 A C 2.206 179.798 177.584 0.012 0.000 1.182 520 A CA 1.897 53.940 52.037 0.011 0.000 0.633 520 A CB -0.768 18.237 19.000 0.009 0.000 0.819 520 A HN 0.329 nan 8.150 nan 0.000 0.448 521 L N -0.170 121.062 121.223 0.014 0.000 2.017 521 L HA -0.100 4.241 4.340 0.001 0.000 0.208 521 L C 2.821 179.702 176.870 0.020 0.000 1.073 521 L CA 2.918 57.767 54.840 0.016 0.000 0.745 521 L CB -0.968 41.102 42.059 0.019 0.000 0.894 521 L HN 0.553 nan 8.230 nan 0.000 0.432 522 E N -0.131 120.082 120.200 0.022 0.000 2.072 522 E HA -0.299 4.052 4.350 0.001 0.000 0.191 522 E C 2.310 178.924 176.600 0.023 0.000 0.985 522 E CA 1.573 57.989 56.400 0.026 0.000 0.801 522 E CB -0.753 28.962 29.700 0.026 0.000 0.750 522 E HN 0.623 nan 8.360 nan 0.000 0.452 523 K N -0.218 120.192 120.400 0.018 0.000 2.032 523 K HA -0.085 4.235 4.320 0.001 0.000 0.209 523 K C 2.359 178.967 176.600 0.014 0.000 1.048 523 K CA 1.508 57.804 56.287 0.015 0.000 0.927 523 K CB -0.371 32.136 32.500 0.012 0.000 0.712 523 K HN 0.378 nan 8.250 nan 0.000 0.441 524 L N 0.964 122.195 121.223 0.012 0.000 2.079 524 L HA -0.205 4.135 4.340 0.001 0.000 0.210 524 L C 2.411 179.288 176.870 0.011 0.000 1.081 524 L CA 1.525 56.371 54.840 0.010 0.000 0.752 524 L CB -0.393 41.671 42.059 0.008 0.000 0.896 524 L HN 0.339 nan 8.230 nan 0.000 0.433 525 E N -0.261 119.949 120.200 0.017 0.000 2.077 525 E HA -0.245 4.106 4.350 0.001 0.000 0.193 525 E C 2.290 178.903 176.600 0.022 0.000 0.989 525 E CA 0.885 57.298 56.400 0.020 0.000 0.800 525 E CB -0.084 29.635 29.700 0.032 0.000 0.746 525 E HN 0.329 nan 8.360 nan 0.000 0.452 526 R N 1.186 121.700 120.500 0.024 0.000 2.127 526 R HA -0.121 4.220 4.340 0.001 0.000 0.238 526 R C 1.320 177.629 176.300 0.015 0.000 1.134 526 R CA 1.021 57.135 56.100 0.024 0.000 0.975 526 R CB 0.062 30.375 30.300 0.022 0.000 0.865 526 R HN 0.133 nan 8.270 nan 0.000 0.447 527 E N -0.189 120.017 120.200 0.010 0.000 2.382 527 E HA 0.101 4.451 4.350 0.001 0.000 0.190 527 E C -0.290 176.310 176.600 0.000 0.000 1.125 527 E CA 0.324 56.727 56.400 0.005 0.000 0.929 527 E CB 0.278 29.980 29.700 0.004 0.000 1.053 527 E HN 0.381 nan 8.360 nan 0.000 0.475 528 A N 1.375 124.196 122.820 0.001 0.000 2.578 528 A HA -0.267 4.054 4.320 0.001 0.000 0.298 528 A C -0.299 177.280 177.584 -0.010 0.000 1.472 528 A CA 1.163 53.196 52.037 -0.006 0.000 0.734 528 A CB -1.515 17.477 19.000 -0.012 0.000 1.091 528 A HN 0.251 nan 8.150 nan 0.000 0.426 529 K N -0.661 119.736 120.400 -0.005 0.000 2.482 529 K HA 0.681 5.001 4.320 0.001 0.000 0.257 529 K C -0.495 176.102 176.600 -0.006 0.000 0.969 529 K CA -0.639 55.644 56.287 -0.007 0.000 0.842 529 K CB 1.945 34.443 32.500 -0.004 0.000 1.359 529 K HN 0.255 nan 8.250 nan 0.000 0.441 530 T N 1.195 115.744 114.554 -0.008 0.000 2.767 530 T HA 0.564 4.915 4.350 0.001 0.000 0.284 530 T C -0.889 173.810 174.700 -0.002 0.000 0.973 530 T CA -0.576 61.520 62.100 -0.006 0.000 0.996 530 T CB 1.257 70.119 68.868 -0.010 0.000 0.927 530 T HN 0.611 nan 8.240 nan 0.000 0.456 531 A N 2.787 125.608 122.820 0.003 0.000 2.365 531 A HA 0.854 5.175 4.320 0.001 0.000 0.318 531 A C -0.224 177.363 177.584 0.005 0.000 1.091 531 A CA -0.792 51.246 52.037 0.003 0.000 0.763 531 A CB 1.088 20.092 19.000 0.006 0.000 1.248 531 A HN 0.866 nan 8.150 nan 0.000 0.442 532 V N 0.180 120.094 119.914 0.000 0.000 2.864 532 V HA 0.777 4.898 4.120 0.001 0.000 0.314 532 V C -0.356 175.736 176.094 -0.003 0.000 1.073 532 V CA -0.865 61.434 62.300 -0.000 0.000 0.956 532 V CB 1.376 33.196 31.823 -0.005 0.000 1.023 532 V HN 0.712 nan 8.190 nan 0.000 0.435 533 I N 2.497 123.065 120.570 -0.003 0.000 2.428 533 I HA 0.570 4.741 4.170 0.001 0.000 0.296 533 I C -0.572 175.535 176.117 -0.016 0.000 0.985 533 I CA -0.906 60.392 61.300 -0.005 0.000 1.260 533 I CB 1.896 39.897 38.000 0.002 0.000 1.389 533 I HN 0.432 nan 8.210 nan 0.000 0.484 534 V N 4.791 124.694 119.914 -0.018 0.000 2.448 534 V HA 0.711 4.831 4.120 0.001 0.000 0.295 534 V C 0.088 176.166 176.094 -0.025 0.000 1.025 534 V CA -0.492 61.791 62.300 -0.027 0.000 0.859 534 V CB 1.365 33.173 31.823 -0.025 0.000 0.988 534 V HN 0.861 nan 8.190 nan 0.000 0.431 535 A N 5.238 128.035 122.820 -0.037 0.000 2.374 535 A HA 0.972 5.293 4.320 0.001 0.000 0.317 535 A C -0.438 177.124 177.584 -0.037 0.000 1.094 535 A CA -0.837 51.182 52.037 -0.031 0.000 0.765 535 A CB 1.717 20.698 19.000 -0.030 0.000 1.268 535 A HN 0.819 nan 8.150 nan 0.000 0.438 536 R N 1.614 122.100 120.500 -0.023 0.000 2.548 536 R HA 0.388 4.729 4.340 0.001 0.000 0.280 536 R C -0.813 175.481 176.300 -0.009 0.000 1.061 536 R CA -0.191 55.896 56.100 -0.021 0.000 0.915 536 R CB 0.674 30.964 30.300 -0.018 0.000 1.210 536 R HN 1.023 nan 8.270 nan 0.000 0.442 537 N N 2.474 121.170 118.700 -0.006 0.000 2.747 537 N HA -0.219 4.521 4.740 0.001 0.000 0.249 537 N C 0.396 175.913 175.510 0.012 0.000 1.107 537 N CA 0.680 53.732 53.050 0.004 0.000 0.707 537 N CB -0.737 37.752 38.487 0.003 0.000 1.054 537 N HN 1.070 nan 8.380 nan 0.000 0.555 538 G N -2.242 106.567 108.800 0.015 0.000 2.153 538 G HA2 -0.218 3.742 3.960 0.001 0.000 0.252 538 G HA3 -0.218 3.742 3.960 0.001 0.000 0.252 538 G C 0.075 174.989 174.900 0.023 0.000 0.994 538 G CA 1.092 46.209 45.100 0.029 0.000 0.698 538 G HN 0.892 nan 8.290 nan 0.000 0.521 539 R N -1.078 119.429 120.500 0.012 0.000 2.771 539 R HA 0.876 5.217 4.340 0.001 0.000 0.274 539 R C -0.056 176.247 176.300 0.004 0.000 0.987 539 R CA 0.011 56.117 56.100 0.011 0.000 0.908 539 R CB 1.200 31.506 30.300 0.009 0.000 1.213 539 R HN 1.091 nan 8.270 nan 0.000 0.468 540 V N 2.728 122.646 119.914 0.006 0.000 2.521 540 V HA 0.110 4.230 4.120 0.001 0.000 0.286 540 V C 0.601 176.695 176.094 -0.000 0.000 1.034 540 V CA -0.038 62.264 62.300 0.002 0.000 1.045 540 V CB 1.415 33.242 31.823 0.006 0.000 0.974 540 V HN 1.003 nan 8.190 nan 0.000 0.480 541 E N 2.912 123.110 120.200 -0.005 0.000 2.201 541 E HA 0.287 4.638 4.350 0.001 0.000 0.193 541 E C 0.863 177.461 176.600 -0.003 0.000 0.957 541 E CA 0.989 57.386 56.400 -0.005 0.000 0.858 541 E CB 0.957 30.651 29.700 -0.009 0.000 0.816 541 E HN 0.906 nan 8.360 nan 0.000 0.475 542 G N 0.131 108.928 108.800 -0.004 0.000 2.317 542 G HA2 0.406 4.366 3.960 0.001 0.000 0.293 542 G HA3 0.406 4.366 3.960 0.001 0.000 0.293 542 G C -1.565 173.333 174.900 -0.003 0.000 1.287 542 G CA -0.882 44.216 45.100 -0.002 0.000 0.850 542 G HN -0.019 nan 8.290 nan 0.000 0.515 543 I N 0.277 120.846 120.570 -0.002 0.000 2.569 543 I HA 0.595 4.765 4.170 0.001 0.000 0.296 543 I C -0.532 175.582 176.117 -0.005 0.000 1.028 543 I CA -0.905 60.394 61.300 -0.002 0.000 1.082 543 I CB 2.287 40.288 38.000 0.002 0.000 1.264 543 I HN 0.282 nan 8.210 nan 0.000 0.429 544 I N 4.280 124.846 120.570 -0.008 0.000 2.466 544 I HA 0.589 4.759 4.170 0.001 0.000 0.289 544 I C -0.348 175.763 176.117 -0.010 0.000 1.026 544 I CA -0.574 60.719 61.300 -0.012 0.000 1.078 544 I CB 2.032 40.020 38.000 -0.019 0.000 1.249 544 I HN 0.601 nan 8.210 nan 0.000 0.429 545 A N 6.318 129.132 122.820 -0.010 0.000 2.330 545 A HA 0.840 5.161 4.320 0.001 0.000 0.327 545 A C -0.875 176.702 177.584 -0.012 0.000 1.155 545 A CA -0.505 51.527 52.037 -0.008 0.000 0.803 545 A CB 1.562 20.560 19.000 -0.004 0.000 1.208 545 A HN 0.435 nan 8.150 nan 0.000 0.477 546 V N 1.377 121.285 119.914 -0.012 0.000 2.628 546 V HA 0.717 4.838 4.120 0.001 0.000 0.306 546 V C 0.272 176.358 176.094 -0.013 0.000 1.045 546 V CA -0.339 61.952 62.300 -0.014 0.000 0.905 546 V CB 1.986 33.800 31.823 -0.014 0.000 0.997 546 V HN 1.003 nan 8.190 nan 0.000 0.436 547 S N 2.189 117.881 115.700 -0.014 0.000 2.566 547 S HA 0.615 5.086 4.470 0.001 0.000 0.298 547 S C -1.333 173.257 174.600 -0.017 0.000 1.083 547 S CA -0.518 57.673 58.200 -0.015 0.000 0.978 547 S CB 1.756 64.948 63.200 -0.013 0.000 1.073 547 S HN 0.820 nan 8.310 nan 0.000 0.491 548 D N 2.430 122.818 120.400 -0.021 0.000 2.400 548 D HA 0.231 4.871 4.640 0.001 0.000 0.272 548 D C -0.144 176.140 176.300 -0.027 0.000 1.220 548 D CA -0.187 53.799 54.000 -0.023 0.000 0.897 548 D CB 0.768 41.553 40.800 -0.026 0.000 1.134 548 D HN 0.695 nan 8.370 nan 0.000 0.507 549 T N 0.588 115.128 114.554 -0.024 0.000 2.819 549 T HA -0.010 4.340 4.350 0.001 0.000 0.282 549 T C 1.016 175.695 174.700 -0.034 0.000 1.013 549 T CA -0.189 61.895 62.100 -0.026 0.000 1.159 549 T CB 0.204 69.059 68.868 -0.021 0.000 1.007 549 T HN 0.292 nan 8.240 nan 0.000 0.514 550 L N 2.888 124.086 121.223 -0.041 0.000 2.483 550 L HA 0.188 4.528 4.340 0.001 0.000 0.276 550 L C 1.373 178.211 176.870 -0.052 0.000 1.213 550 L CA -0.321 54.486 54.840 -0.055 0.000 0.843 550 L CB 0.270 42.291 42.059 -0.063 0.000 1.107 550 L HN 0.714 nan 8.230 nan 0.000 0.487 551 K N 1.425 121.788 120.400 -0.062 0.000 2.319 551 K HA 0.048 4.369 4.320 0.001 0.000 0.265 551 K C 1.190 177.758 176.600 -0.055 0.000 1.000 551 K CA 0.459 56.714 56.287 -0.053 0.000 0.943 551 K CB 0.714 33.179 32.500 -0.058 0.000 0.950 551 K HN 0.710 nan 8.250 nan 0.000 0.485 552 E N 0.878 121.053 120.200 -0.041 0.000 2.153 552 E HA -0.157 4.194 4.350 0.001 0.000 0.194 552 E C 1.658 178.231 176.600 -0.044 0.000 0.988 552 E CA 1.907 58.284 56.400 -0.038 0.000 0.811 552 E CB -0.528 29.156 29.700 -0.027 0.000 0.746 552 E HN 0.682 nan 8.360 nan 0.000 0.466 553 S N -0.659 115.013 115.700 -0.046 0.000 2.607 553 S HA 0.439 4.910 4.470 0.001 0.000 0.224 553 S C 2.273 176.823 174.600 -0.083 0.000 0.969 553 S CA 0.799 58.969 58.200 -0.049 0.000 0.927 553 S CB 0.229 63.409 63.200 -0.034 0.000 0.772 553 S HN 0.773 nan 8.310 nan 0.000 0.533 554 A N 2.826 125.580 122.820 -0.109 0.000 1.841 554 A HA -0.107 4.214 4.320 0.001 0.000 0.216 554 A C 2.213 179.695 177.584 -0.169 0.000 1.199 554 A CA 1.779 53.711 52.037 -0.176 0.000 0.621 554 A CB -0.858 18.042 19.000 -0.167 0.000 0.835 554 A HN 0.562 nan 8.150 nan 0.000 0.445 555 K N -0.380 119.952 120.400 -0.113 0.000 2.002 555 K HA -0.109 4.211 4.320 0.001 0.000 0.209 555 K C -0.601 175.957 176.600 -0.071 0.000 1.048 555 K CA 1.520 57.754 56.287 -0.089 0.000 0.930 555 K CB -0.833 31.631 32.500 -0.061 0.000 0.714 555 K HN 0.409 nan 8.250 nan 0.000 0.438 556 P HA -0.196 nan 4.420 nan 0.000 0.215 556 P C 1.084 178.365 177.300 -0.031 0.000 1.157 556 P CA 2.046 65.124 63.100 -0.035 0.000 0.868 556 P CB -0.099 31.584 31.700 -0.028 0.000 0.788 557 A N -0.238 122.555 122.820 -0.045 0.000 1.978 557 A HA -0.113 4.208 4.320 0.001 0.000 0.220 557 A C 2.506 180.085 177.584 -0.009 0.000 1.170 557 A CA 1.843 53.869 52.037 -0.018 0.000 0.636 557 A CB -1.609 17.373 19.000 -0.029 0.000 0.810 557 A HN 0.099 nan 8.150 nan 0.000 0.448 558 V N -0.461 119.409 119.914 -0.074 0.000 2.323 558 V HA -0.244 3.876 4.120 0.001 0.000 0.244 558 V C 3.268 179.362 176.094 -0.001 0.000 1.041 558 V CA 2.466 64.736 62.300 -0.050 0.000 1.025 558 V CB -1.435 30.322 31.823 -0.110 0.000 0.656 558 V HN 0.780 nan 8.190 nan 0.000 0.451 559 Q N -0.252 119.540 119.800 -0.013 0.000 2.014 559 Q HA -0.332 4.009 4.340 0.001 0.000 0.207 559 Q C 2.219 178.226 176.000 0.012 0.000 0.993 559 Q CA 2.151 57.954 55.803 -0.001 0.000 0.850 559 Q CB -0.946 27.788 28.738 -0.007 0.000 0.916 559 Q HN 0.629 nan 8.270 nan 0.000 0.417 560 E N 0.332 120.540 120.200 0.014 0.000 2.065 560 E HA -0.154 4.196 4.350 0.001 0.000 0.201 560 E C 2.115 178.734 176.600 0.031 0.000 1.016 560 E CA 1.516 57.928 56.400 0.020 0.000 0.818 560 E CB -0.357 29.355 29.700 0.021 0.000 0.749 560 E HN 0.677 nan 8.360 nan 0.000 0.453 561 L N 0.396 121.648 121.223 0.048 0.000 2.131 561 L HA -0.203 4.138 4.340 0.001 0.000 0.210 561 L C 2.522 179.420 176.870 0.047 0.000 1.092 561 L CA 1.204 56.080 54.840 0.059 0.000 0.759 561 L CB -0.248 41.874 42.059 0.104 0.000 0.903 561 L HN 0.073 nan 8.230 nan 0.000 0.435 562 K N 0.123 120.548 120.400 0.042 0.000 2.057 562 K HA -0.089 4.231 4.320 0.001 0.000 0.206 562 K C 1.578 178.193 176.600 0.025 0.000 1.050 562 K CA 0.807 57.114 56.287 0.034 0.000 0.935 562 K CB -0.324 32.193 32.500 0.028 0.000 0.715 562 K HN 0.269 nan 8.250 nan 0.000 0.439 566 I N 2.502 123.087 120.570 0.025 0.000 2.416 566 I HA 0.221 4.391 4.170 0.001 0.000 0.288 566 I C 0.313 176.453 176.117 0.039 0.000 1.051 566 I CA -0.320 60.997 61.300 0.028 0.000 1.375 566 I CB 1.141 39.157 38.000 0.026 0.000 1.407 566 I HN -0.102 nan 8.210 nan 0.000 0.516 567 K N 5.211 125.634 120.400 0.038 0.000 2.382 567 K HA 0.357 4.678 4.320 0.001 0.000 0.275 567 K C -0.829 175.811 176.600 0.068 0.000 1.009 567 K CA -0.303 56.013 56.287 0.048 0.000 0.970 567 K CB 1.085 33.611 32.500 0.043 0.000 0.934 567 K HN 0.318 nan 8.250 nan 0.000 0.479 568 V N 1.889 121.854 119.914 0.084 0.000 2.444 568 V HA 0.538 4.658 4.120 0.001 0.000 0.294 568 V C 0.328 176.497 176.094 0.124 0.000 1.022 568 V CA -0.738 61.642 62.300 0.133 0.000 0.850 568 V CB 1.593 33.507 31.823 0.152 0.000 0.992 568 V HN 1.004 nan 8.190 nan 0.000 0.426 572 T N 2.280 116.786 114.554 -0.080 0.000 2.868 572 T HA 0.562 4.913 4.350 0.001 0.000 0.306 572 T C 0.552 175.171 174.700 -0.134 0.000 1.224 572 T CA 0.255 62.297 62.100 -0.096 0.000 1.012 572 T CB 1.848 70.644 68.868 -0.119 0.000 1.221 572 T HN 0.782 nan 8.240 nan 0.000 0.499 573 G N 1.178 109.914 108.800 -0.107 0.000 2.939 573 G HA2 0.195 4.155 3.960 0.001 0.000 0.210 573 G HA3 0.195 4.155 3.960 0.001 0.000 0.210 573 G C 0.111 174.937 174.900 -0.122 0.000 1.160 573 G CA -0.093 44.941 45.100 -0.109 0.000 0.770 573 G HN 0.663 nan 8.290 nan 0.000 0.543 574 D N 0.722 121.044 120.400 -0.130 0.000 2.363 574 D HA 0.191 4.831 4.640 0.001 0.000 0.240 574 D C 0.744 176.945 176.300 -0.166 0.000 1.236 574 D CA -0.261 53.669 54.000 -0.117 0.000 0.927 574 D CB 0.470 41.213 40.800 -0.095 0.000 1.150 574 D HN 0.424 nan 8.370 nan 0.000 0.458 575 N N -0.716 117.927 118.700 -0.094 0.000 2.416 575 N HA -0.035 4.706 4.740 0.001 0.000 0.246 575 N C 0.352 175.814 175.510 -0.079 0.000 1.260 575 N CA -0.373 52.644 53.050 -0.055 0.000 0.897 575 N CB 0.417 38.922 38.487 0.030 0.000 1.110 575 N HN 0.476 nan 8.380 nan 0.000 0.439 576 W N 0.483 121.788 121.300 0.008 0.000 2.335 576 W HA -0.082 4.578 4.660 0.000 0.000 0.311 576 W C 2.478 179.001 176.519 0.006 0.000 1.213 576 W CA 0.898 58.248 57.345 0.008 0.000 1.274 576 W CB -0.204 29.262 29.460 0.009 0.000 1.148 576 W HN 0.572 nan 8.180 nan 0.000 0.498 577 R N -0.273 120.365 120.500 0.230 0.000 2.103 577 R HA -0.201 4.139 4.340 0.001 0.000 0.242 577 R C 2.483 178.830 176.300 0.079 0.000 1.142 577 R CA 1.814 57.995 56.100 0.134 0.000 0.960 577 R CB -0.813 29.545 30.300 0.096 0.000 0.858 577 R HN 0.090 nan 8.270 nan 0.000 0.439 578 S N -0.293 115.434 115.700 0.045 0.000 2.371 578 S HA -0.075 4.396 4.470 0.001 0.000 0.224 578 S C 1.963 176.558 174.600 -0.009 0.000 1.029 578 S CA 1.072 59.276 58.200 0.007 0.000 0.978 578 S CB -0.074 63.117 63.200 -0.015 0.000 0.833 578 S HN 0.453 nan 8.310 nan 0.000 0.466 579 A N 1.126 123.927 122.820 -0.033 0.000 1.902 579 A HA -0.073 4.247 4.320 0.001 0.000 0.217 579 A C 2.000 179.590 177.584 0.010 0.000 1.181 579 A CA 2.029 54.030 52.037 -0.060 0.000 0.623 579 A CB -0.951 17.938 19.000 -0.186 0.000 0.818 579 A HN 0.599 nan 8.150 nan 0.000 0.443 580 E N 0.551 120.797 120.200 0.078 0.000 2.038 580 E HA -0.124 4.227 4.350 0.001 0.000 0.195 580 E C 2.077 178.707 176.600 0.050 0.000 1.000 580 E CA 1.900 58.358 56.400 0.098 0.000 0.803 580 E CB -0.669 29.110 29.700 0.132 0.000 0.750 580 E HN 0.443 nan 8.360 nan 0.000 0.448 581 A N 1.043 123.885 122.820 0.037 0.000 1.892 581 A HA -0.216 4.104 4.320 0.001 0.000 0.218 581 A C 2.267 179.853 177.584 0.003 0.000 1.188 581 A CA 1.979 54.027 52.037 0.018 0.000 0.631 581 A CB -0.837 18.171 19.000 0.013 0.000 0.822 581 A HN 0.387 nan 8.150 nan 0.000 0.447 582 I N -0.125 120.440 120.570 -0.007 0.000 2.208 582 I HA -0.181 3.989 4.170 0.001 0.000 0.245 582 I C 2.732 178.836 176.117 -0.023 0.000 1.097 582 I CA 1.954 63.239 61.300 -0.025 0.000 1.363 582 I CB -1.514 36.462 38.000 -0.040 0.000 1.051 582 I HN 0.434 nan 8.210 nan 0.000 0.413 583 S N 0.637 116.334 115.700 -0.005 0.000 2.382 583 S HA -0.158 4.313 4.470 0.001 0.000 0.228 583 S C 2.123 176.726 174.600 0.005 0.000 1.027 583 S CA 1.107 59.310 58.200 0.005 0.000 0.991 583 S CB -0.100 63.120 63.200 0.034 0.000 0.823 583 S HN 0.394 nan 8.310 nan 0.000 0.469 584 R N 0.252 120.757 120.500 0.008 0.000 2.148 584 R HA 0.030 4.370 4.340 0.001 0.000 0.223 584 R C 2.360 178.657 176.300 -0.005 0.000 1.088 584 R CA 1.301 57.404 56.100 0.007 0.000 0.985 584 R CB -0.173 30.134 30.300 0.011 0.000 0.880 584 R HN 0.605 nan 8.270 nan 0.000 0.451 585 E N 0.850 121.042 120.200 -0.013 0.000 2.122 585 E HA -0.038 4.313 4.350 0.001 0.000 0.190 585 E C 1.245 177.825 176.600 -0.032 0.000 0.977 585 E CA 0.503 56.889 56.400 -0.022 0.000 0.820 585 E CB 0.277 29.961 29.700 -0.027 0.000 0.770 585 E HN 0.205 nan 8.360 nan 0.000 0.462 586 L N 1.145 122.343 121.223 -0.041 0.000 2.653 586 L HA 0.175 4.516 4.340 0.001 0.000 0.231 586 L C 0.124 176.972 176.870 -0.038 0.000 1.153 586 L CA -0.282 54.523 54.840 -0.057 0.000 0.933 586 L CB -0.174 41.829 42.059 -0.094 0.000 1.175 586 L HN 0.119 nan 8.230 nan 0.000 0.473 587 N N 1.835 120.523 118.700 -0.019 0.000 2.698 587 N HA -0.189 4.552 4.740 0.001 0.000 0.258 587 N C -0.056 175.456 175.510 0.002 0.000 0.978 587 N CA 0.709 53.756 53.050 -0.004 0.000 0.777 587 N CB -0.809 37.675 38.487 -0.004 0.000 0.907 587 N HN 0.389 nan 8.380 nan 0.000 0.543 588 L N 0.126 121.351 121.223 0.004 0.000 2.452 588 L HA 0.071 4.411 4.340 0.001 0.000 0.267 588 L C 1.596 178.487 176.870 0.036 0.000 1.188 588 L CA -0.160 54.692 54.840 0.019 0.000 0.821 588 L CB 0.410 42.480 42.059 0.019 0.000 1.102 588 L HN 0.030 nan 8.230 nan 0.000 0.470 589 D N 0.965 121.393 120.400 0.047 0.000 2.327 589 D HA 0.143 4.784 4.640 0.001 0.000 0.205 589 D C -0.052 176.283 176.300 0.060 0.000 0.989 589 D CA 0.712 54.742 54.000 0.049 0.000 0.873 589 D CB 0.729 41.557 40.800 0.048 0.000 0.955 589 D HN 0.107 nan 8.370 nan 0.000 0.515 590 L N 0.353 121.617 121.223 0.070 0.000 2.445 590 L HA 0.428 4.769 4.340 0.001 0.000 0.262 590 L C -1.761 175.162 176.870 0.087 0.000 0.974 590 L CA -0.843 54.047 54.840 0.084 0.000 0.822 590 L CB 2.558 44.666 42.059 0.082 0.000 1.339 590 L HN -0.305 nan 8.230 nan 0.000 0.409 591 V N 5.309 125.290 119.914 0.113 0.000 2.567 591 V HA 0.511 4.632 4.120 0.001 0.000 0.298 591 V C -1.004 175.144 176.094 0.090 0.000 1.047 591 V CA -0.295 62.056 62.300 0.086 0.000 0.880 591 V CB 1.626 33.512 31.823 0.105 0.000 1.009 591 V HN 0.557 nan 8.190 nan 0.000 0.429 592 I N 4.396 124.942 120.570 -0.041 0.000 2.437 592 I HA 0.764 4.934 4.170 0.001 0.000 0.279 592 I C 0.518 176.393 176.117 -0.403 0.000 1.028 592 I CA -0.009 61.223 61.300 -0.114 0.000 1.142 592 I CB 1.552 39.562 38.000 0.017 0.000 1.266 592 I HN 0.711 nan 8.210 nan 0.000 0.461 593 A N 3.522 125.708 122.820 -1.057 0.000 2.261 593 A HA 0.750 5.071 4.320 0.001 0.000 0.323 593 A C 0.527 177.657 177.584 -0.756 0.000 1.107 593 A CA -0.406 51.027 52.037 -1.007 0.000 0.883 593 A CB 0.344 18.547 19.000 -1.329 0.000 1.251 593 A HN 0.733 nan 8.150 nan 0.000 0.502 594 E N -1.588 118.327 120.200 -0.474 0.000 2.440 594 E HA -0.141 4.209 4.350 0.001 0.000 0.246 594 E C -0.793 175.747 176.600 -0.100 0.000 1.165 594 E CA 0.503 56.776 56.400 -0.213 0.000 0.726 594 E CB -1.567 28.068 29.700 -0.109 0.000 1.271 594 E HN 0.376 nan 8.360 nan 0.000 0.397 595 V N 1.819 121.664 119.914 -0.114 0.000 2.383 595 V HA 0.157 4.277 4.120 0.001 0.000 0.275 595 V C 0.744 176.805 176.094 -0.054 0.000 1.036 595 V CA -0.674 61.593 62.300 -0.054 0.000 0.889 595 V CB 1.217 33.013 31.823 -0.046 0.000 0.985 595 V HN 0.180 nan 8.190 nan 0.000 0.459 596 L N 8.405 129.605 121.223 -0.039 0.000 2.461 596 L HA 0.204 4.545 4.340 0.001 0.000 0.272 596 L C -0.479 176.324 176.870 -0.111 0.000 1.197 596 L CA -1.232 53.565 54.840 -0.072 0.000 0.836 596 L CB 0.666 42.700 42.059 -0.041 0.000 1.105 596 L HN 0.424 nan 8.230 nan 0.000 0.477 597 P HA -0.218 nan 4.420 nan 0.000 0.217 597 P C 1.025 178.207 177.300 -0.197 0.000 1.151 597 P CA 1.687 64.643 63.100 -0.241 0.000 0.849 597 P CB 0.058 31.539 31.700 -0.365 0.000 0.787 598 H N -0.540 118.515 119.070 -0.024 0.000 2.535 598 H HA 0.115 4.672 4.556 0.001 0.000 0.273 598 H C 2.085 177.393 175.328 -0.034 0.000 0.983 598 H CA 0.730 56.761 56.048 -0.028 0.000 1.238 598 H CB -0.365 29.385 29.762 -0.020 0.000 1.412 598 H HN 0.364 nan 8.280 nan 0.000 0.562 599 Q N 0.648 120.479 119.800 0.052 0.000 2.331 599 Q HA -0.028 4.313 4.340 0.001 0.000 0.203 599 Q C 1.834 177.825 176.000 -0.016 0.000 0.944 599 Q CA 0.306 56.122 55.803 0.022 0.000 0.892 599 Q CB 0.289 29.038 28.738 0.018 0.000 0.983 599 Q HN 0.373 nan 8.270 nan 0.000 0.482 600 K N 0.363 120.740 120.400 -0.038 0.000 2.044 600 K HA -0.173 4.148 4.320 0.001 0.000 0.210 600 K C 2.251 178.747 176.600 -0.172 0.000 1.049 600 K CA 1.772 58.008 56.287 -0.084 0.000 0.927 600 K CB -0.115 32.338 32.500 -0.078 0.000 0.713 600 K HN 0.032 nan 8.250 nan 0.000 0.443 601 S N 0.683 116.288 115.700 -0.159 0.000 2.359 601 S HA -0.227 4.244 4.470 0.001 0.000 0.224 601 S C 2.450 176.979 174.600 -0.119 0.000 1.035 601 S CA 1.849 59.942 58.200 -0.178 0.000 1.018 601 S CB -0.578 62.555 63.200 -0.111 0.000 0.876 601 S HN 0.618 nan 8.310 nan 0.000 0.448 602 E N 1.989 122.150 120.200 -0.065 0.000 2.051 602 E HA -0.197 4.154 4.350 0.001 0.000 0.192 602 E C 1.841 178.421 176.600 -0.034 0.000 0.991 602 E CA 1.412 57.789 56.400 -0.038 0.000 0.799 602 E CB -0.867 nan 29.700 nan 0.000 0.748 602 E HN 0.479 nan 8.360 nan 0.000 0.449 603 E N 0.173 120.354 120.200 -0.031 0.000 2.160 603 E HA -0.106 4.245 4.350 0.001 0.000 0.195 603 E C 2.328 178.915 176.600 -0.021 0.000 0.991 603 E CA 1.212 57.607 56.400 -0.009 0.000 0.810 603 E CB -0.296 29.408 29.700 0.006 0.000 0.742 603 E HN 0.455 nan 8.360 nan 0.000 0.466 604 V N 1.636 121.504 119.914 -0.076 0.000 2.270 604 V HA -0.257 3.864 4.120 0.001 0.000 0.245 604 V C 2.736 178.800 176.094 -0.050 0.000 1.043 604 V CA 2.675 64.923 62.300 -0.086 0.000 1.014 604 V CB -0.900 30.786 31.823 -0.228 0.000 0.645 604 V HN 0.333 nan 8.190 nan 0.000 0.447 605 K N 0.474 120.839 120.400 -0.059 0.000 2.211 605 K HA -0.233 4.088 4.320 0.001 0.000 0.204 605 K C 2.128 178.718 176.600 -0.016 0.000 1.047 605 K CA 2.103 58.368 56.287 -0.036 0.000 0.935 605 K CB -0.691 31.787 32.500 -0.037 0.000 0.728 605 K HN 0.616 nan 8.250 nan 0.000 0.452 606 K N -0.047 120.348 120.400 -0.009 0.000 2.103 606 K HA 0.044 4.365 4.320 0.001 0.000 0.204 606 K C 2.081 178.689 176.600 0.013 0.000 1.052 606 K CA 1.037 57.328 56.287 0.006 0.000 0.945 606 K CB -0.159 32.350 32.500 0.015 0.000 0.722 606 K HN 0.379 nan 8.250 nan 0.000 0.443 607 L N 0.702 121.934 121.223 0.015 0.000 2.179 607 L HA -0.069 4.272 4.340 0.001 0.000 0.208 607 L C 2.218 179.097 176.870 0.016 0.000 1.096 607 L CA 0.800 55.654 54.840 0.024 0.000 0.779 607 L CB -0.193 41.887 42.059 0.036 0.000 0.922 607 L HN 0.245 nan 8.230 nan 0.000 0.443 608 Q N -0.085 119.719 119.800 0.006 0.000 2.561 608 Q HA -0.079 4.262 4.340 0.001 0.000 0.217 608 Q C 1.532 177.534 176.000 0.004 0.000 0.980 608 Q CA 0.751 56.556 55.803 0.003 0.000 0.927 608 Q CB 0.044 28.777 28.738 -0.007 0.000 0.980 608 Q HN 0.494 nan 8.270 nan 0.000 0.525 609 A N -0.771 122.053 122.820 0.006 0.000 2.460 609 A HA 0.289 4.609 4.320 0.001 0.000 0.258 609 A C 1.388 178.978 177.584 0.010 0.000 1.300 609 A CA 0.678 52.719 52.037 0.007 0.000 0.913 609 A CB 0.049 19.053 19.000 0.007 0.000 1.031 609 A HN 0.240 nan 8.150 nan 0.000 0.512 610 K N -0.631 119.777 120.400 0.012 0.000 3.010 610 K HA 0.441 4.762 4.320 0.001 0.000 0.205 610 K C 0.252 176.861 176.600 0.015 0.000 1.704 610 K CA 0.796 57.092 56.287 0.014 0.000 1.297 610 K CB 0.244 32.756 32.500 0.019 0.000 2.032 610 K HN 0.312 nan 8.250 nan 0.000 0.573 611 E N -0.396 119.814 120.200 0.017 0.000 2.281 611 E HA 0.582 4.933 4.350 0.001 0.000 0.262 611 E C -1.291 175.318 176.600 0.014 0.000 0.933 611 E CA -0.682 55.728 56.400 0.016 0.000 0.809 611 E CB 2.366 32.079 29.700 0.022 0.000 1.242 611 E HN 0.110 nan 8.360 nan 0.000 0.418 612 V N 2.604 122.525 119.914 0.011 0.000 2.372 612 V HA 0.184 4.304 4.120 0.001 0.000 0.261 612 V C -0.101 175.999 176.094 0.010 0.000 1.055 612 V CA -0.430 61.875 62.300 0.008 0.000 0.930 612 V CB 0.878 32.704 31.823 0.005 0.000 1.031 612 V HN 0.423 nan 8.190 nan 0.000 0.479 613 V N 5.698 125.621 119.914 0.014 0.000 2.607 613 V HA 0.797 4.917 4.120 0.001 0.000 0.289 613 V C 0.487 176.594 176.094 0.021 0.000 1.053 613 V CA -0.129 62.185 62.300 0.023 0.000 0.996 613 V CB 1.629 33.478 31.823 0.044 0.000 0.995 613 V HN 0.958 nan 8.190 nan 0.000 0.476 614 A N 6.644 129.466 122.820 0.002 0.000 2.285 614 A HA 0.668 4.989 4.320 0.001 0.000 0.310 614 A C -0.988 176.577 177.584 -0.031 0.000 1.266 614 A CA -0.446 51.575 52.037 -0.027 0.000 0.832 614 A CB 0.517 19.466 19.000 -0.085 0.000 1.163 614 A HN 0.864 nan 8.150 nan 0.000 0.499 615 F N 3.840 123.709 119.950 -0.134 0.000 2.405 615 F HA 0.544 5.072 4.527 0.001 0.000 0.355 615 F C -0.387 175.308 175.800 -0.175 0.000 1.121 615 F CA -0.538 57.377 58.000 -0.143 0.000 1.112 615 F CB 1.496 40.447 39.000 -0.081 0.000 1.126 615 F HN 0.290 nan 8.300 nan 0.000 0.481 616 V N 6.683 126.103 119.914 -0.823 0.000 2.328 616 V HA 0.726 4.847 4.120 0.001 0.000 0.278 616 V C 0.385 176.080 176.094 -0.665 0.000 1.021 616 V CA -0.255 61.672 62.300 -0.622 0.000 0.838 616 V CB 0.451 31.851 31.823 -0.705 0.000 0.999 616 V HN 0.962 nan 8.190 nan 0.000 0.447 617 G N 2.834 111.416 108.800 -0.363 0.000 3.042 617 G HA2 0.542 4.503 3.960 0.001 0.000 0.278 617 G HA3 0.542 4.503 3.960 0.001 0.000 0.278 617 G C -0.152 174.718 174.900 -0.050 0.000 1.371 617 G CA -0.251 44.733 45.100 -0.194 0.000 1.009 617 G HN 0.649 nan 8.290 nan 0.000 0.523 618 D N -1.786 118.613 120.400 -0.002 0.000 2.319 618 D HA 0.268 4.909 4.640 0.001 0.000 0.230 618 D C 1.633 177.945 176.300 0.021 0.000 1.094 618 D CA 0.860 54.864 54.000 0.007 0.000 0.856 618 D CB 0.128 40.932 40.800 0.008 0.000 0.915 618 D HN 1.193 nan 8.370 nan 0.000 0.517 619 G N 1.134 109.956 108.800 0.038 0.000 2.708 619 G HA2 -0.436 3.525 3.960 0.001 0.000 0.229 619 G HA3 -0.436 3.525 3.960 0.001 0.000 0.229 619 G C 1.036 175.961 174.900 0.042 0.000 1.236 619 G CA 0.791 45.915 45.100 0.041 0.000 0.749 619 G HN 0.540 nan 8.290 nan 0.000 0.515 620 I N -1.788 118.803 120.570 0.034 0.000 2.731 620 I HA 0.285 4.456 4.170 0.001 0.000 0.235 620 I C 2.166 178.303 176.117 0.033 0.000 1.064 620 I CA 1.303 62.620 61.300 0.029 0.000 1.439 620 I CB -0.802 37.210 38.000 0.020 0.000 1.255 620 I HN 0.054 nan 8.210 nan 0.000 0.446 621 N N 1.798 120.515 118.700 0.028 0.000 2.184 621 N HA -0.204 4.537 4.740 0.001 0.000 0.190 621 N C 0.356 175.889 175.510 0.038 0.000 1.011 621 N CA 1.860 54.923 53.050 0.022 0.000 0.867 621 N CB -0.487 38.006 38.487 0.009 0.000 0.993 621 N HN 0.716 nan 8.380 nan 0.000 0.433 622 D N -1.661 118.784 120.400 0.074 0.000 2.772 622 D HA 0.361 5.002 4.640 0.001 0.000 0.272 622 D C 0.889 177.247 176.300 0.096 0.000 1.314 622 D CA -0.280 53.786 54.000 0.109 0.000 0.835 622 D CB -0.294 40.657 40.800 0.252 0.000 1.080 622 D HN 0.085 nan 8.370 nan 0.000 0.482 623 A N 2.431 125.285 122.820 0.057 0.000 1.859 623 A HA -0.120 4.201 4.320 0.001 0.000 0.217 623 A C 0.019 177.608 177.584 0.008 0.000 1.198 623 A CA 1.534 53.595 52.037 0.040 0.000 0.629 623 A CB -1.633 17.383 19.000 0.027 0.000 0.830 623 A HN 0.348 nan 8.150 nan 0.000 0.446 624 P HA -0.199 nan 4.420 nan 0.000 0.217 624 P C 1.450 178.679 177.300 -0.118 0.000 1.148 624 P CA 2.127 65.199 63.100 -0.046 0.000 0.828 624 P CB -0.188 31.496 31.700 -0.028 0.000 0.783 625 A N -0.911 121.790 122.820 -0.200 0.000 1.968 625 A HA -0.066 4.255 4.320 0.001 0.000 0.217 625 A C 2.206 179.543 177.584 -0.412 0.000 1.169 625 A CA 0.974 52.707 52.037 -0.507 0.000 0.638 625 A CB -1.300 17.106 19.000 -0.991 0.000 0.812 625 A HN 0.080 nan 8.150 nan 0.000 0.446 626 L N -0.463 120.714 121.223 -0.077 0.000 2.056 626 L HA -0.038 4.302 4.340 0.001 0.000 0.207 626 L C 2.915 179.794 176.870 0.014 0.000 1.078 626 L CA 1.842 56.742 54.840 0.100 0.000 0.749 626 L CB -0.745 41.398 42.059 0.140 0.000 0.901 626 L HN 0.367 nan 8.230 nan 0.000 0.433 627 A N -1.309 121.500 122.820 -0.019 0.000 1.969 627 A HA -0.230 4.090 4.320 0.001 0.000 0.218 627 A C 2.247 179.807 177.584 -0.040 0.000 1.169 627 A CA 1.506 53.530 52.037 -0.022 0.000 0.635 627 A CB -0.455 18.533 19.000 -0.021 0.000 0.810 627 A HN 0.429 nan 8.150 nan 0.000 0.445 628 Q N 0.408 120.161 119.800 -0.079 0.000 2.119 628 Q HA 0.166 4.507 4.340 0.001 0.000 0.201 628 Q C 1.060 177.018 176.000 -0.070 0.000 0.972 628 Q CA 1.078 56.829 55.803 -0.087 0.000 0.847 628 Q CB -0.635 28.023 28.738 -0.134 0.000 0.903 628 Q HN 0.577 nan 8.270 nan 0.000 0.433 629 A N 0.670 123.448 122.820 -0.071 0.000 2.406 629 A HA 0.035 4.356 4.320 0.001 0.000 0.243 629 A C 0.586 178.168 177.584 -0.003 0.000 1.082 629 A CA 0.179 52.203 52.037 -0.022 0.000 0.786 629 A CB 0.060 19.085 19.000 0.042 0.000 1.029 629 A HN 0.456 nan 8.150 nan 0.000 0.495 630 D N -0.510 119.892 120.400 0.002 0.000 2.104 630 D HA -0.113 4.527 4.640 0.001 0.000 0.194 630 D C 0.323 176.626 176.300 0.005 0.000 0.994 630 D CA 1.554 55.555 54.000 0.001 0.000 0.830 630 D CB -0.080 40.721 40.800 0.001 0.000 0.959 630 D HN 0.317 nan 8.370 nan 0.000 0.452 631 L N 0.629 121.859 121.223 0.011 0.000 2.319 631 L HA 0.516 4.857 4.340 0.001 0.000 0.281 631 L C -0.274 176.612 176.870 0.026 0.000 1.005 631 L CA -0.459 54.386 54.840 0.008 0.000 0.828 631 L CB 1.858 43.913 42.059 -0.006 0.000 1.227 631 L HN -0.130 nan 8.230 nan 0.000 0.415 632 G N 6.455 115.273 108.800 0.029 0.000 2.335 632 G HA2 0.609 4.570 3.960 0.001 0.000 0.314 632 G HA3 0.609 4.570 3.960 0.001 0.000 0.314 632 G C -0.817 174.098 174.900 0.025 0.000 1.129 632 G CA -0.347 44.787 45.100 0.057 0.000 0.912 632 G HN 0.588 nan 8.290 nan 0.000 0.443 633 I N 2.042 122.614 120.570 0.003 0.000 2.447 633 I HA 0.506 4.676 4.170 0.001 0.000 0.287 633 I C 0.347 176.439 176.117 -0.042 0.000 1.023 633 I CA -0.783 60.495 61.300 -0.036 0.000 1.083 633 I CB 2.107 40.055 38.000 -0.086 0.000 1.245 633 I HN 0.540 nan 8.210 nan 0.000 0.434 634 A N 6.333 129.143 122.820 -0.017 0.000 2.320 634 A HA 0.922 5.243 4.320 0.001 0.000 0.334 634 A C -0.700 176.876 177.584 -0.013 0.000 1.147 634 A CA -0.493 51.537 52.037 -0.011 0.000 0.820 634 A CB 1.445 20.450 19.000 0.009 0.000 1.218 634 A HN 0.448 nan 8.150 nan 0.000 0.482 635 V N 0.447 120.355 119.914 -0.009 0.000 2.925 635 V HA 0.856 4.976 4.120 0.001 0.000 0.311 635 V C 0.556 176.652 176.094 0.002 0.000 1.104 635 V CA 0.382 62.682 62.300 0.000 0.000 0.954 635 V CB 1.125 32.954 31.823 0.010 0.000 1.022 635 V HN 2.348 nan 8.190 nan 0.000 0.427 648 I N 1.891 122.460 120.570 -0.001 0.000 2.686 648 I HA 0.429 4.599 4.170 0.001 0.000 0.295 648 I C -0.500 175.615 176.117 -0.004 0.000 1.114 648 I CA -1.078 60.220 61.300 -0.004 0.000 1.038 648 I CB 2.494 40.488 38.000 -0.010 0.000 1.238 648 I HN 0.140 nan 8.210 nan 0.000 0.420 649 V N 6.563 126.477 119.914 -0.001 0.000 2.409 649 V HA 0.450 4.570 4.120 0.001 0.000 0.291 649 V C -0.322 175.772 176.094 -0.000 0.000 1.020 649 V CA -0.474 61.827 62.300 -0.000 0.000 0.848 649 V CB 1.889 33.714 31.823 0.003 0.000 0.990 649 V HN 0.442 nan 8.190 nan 0.000 0.430 650 L N 5.712 126.934 121.223 -0.001 0.000 2.295 650 L HA 0.414 4.755 4.340 0.001 0.000 0.281 650 L C 0.865 177.737 176.870 0.003 0.000 1.018 650 L CA -0.507 54.334 54.840 0.001 0.000 0.841 650 L CB 1.540 43.600 42.059 0.003 0.000 1.218 650 L HN 0.519 nan 8.230 nan 0.000 0.424 651 I N 1.229 121.801 120.570 0.003 0.000 2.163 651 I HA -0.174 3.997 4.170 0.001 0.000 0.243 651 I C 1.630 177.749 176.117 0.003 0.000 1.085 651 I CA 1.171 62.472 61.300 0.003 0.000 1.347 651 I CB -0.359 37.643 38.000 0.003 0.000 1.044 651 I HN 0.548 nan 8.210 nan 0.000 0.408 652 R N 1.623 122.125 120.500 0.004 0.000 2.590 652 R HA -0.042 4.299 4.340 0.001 0.000 0.274 652 R C 0.855 177.158 176.300 0.005 0.000 1.061 652 R CA 0.250 56.352 56.100 0.003 0.000 1.081 652 R CB 0.420 30.722 30.300 0.004 0.000 0.984 652 R HN 0.299 nan 8.270 nan 0.000 0.448 653 D N 0.994 121.396 120.400 0.003 0.000 2.355 653 D HA -0.110 4.531 4.640 0.001 0.000 0.218 653 D C -0.152 176.151 176.300 0.004 0.000 1.004 653 D CA 0.113 54.115 54.000 0.004 0.000 0.880 653 D CB -0.121 40.678 40.800 -0.002 0.000 0.911 653 D HN 0.366 nan 8.370 nan 0.000 0.528 654 D N 0.926 121.328 120.400 0.004 0.000 2.363 654 D HA -0.028 4.612 4.640 0.001 0.000 0.263 654 D C 1.370 177.679 176.300 0.015 0.000 1.258 654 D CA -0.093 53.909 54.000 0.002 0.000 0.907 654 D CB 0.682 41.483 40.800 0.001 0.000 1.107 654 D HN 0.075 nan 8.370 nan 0.000 0.495 655 L N 3.927 125.160 121.223 0.017 0.000 2.353 655 L HA -0.144 4.197 4.340 0.001 0.000 0.220 655 L C 2.406 179.311 176.870 0.058 0.000 1.133 655 L CA 0.676 55.548 54.840 0.054 0.000 0.798 655 L CB -0.209 41.868 42.059 0.031 0.000 0.922 655 L HN 0.370 nan 8.230 nan 0.000 0.445 656 R N 0.015 120.532 120.500 0.028 0.000 2.127 656 R HA -0.173 4.168 4.340 0.001 0.000 0.238 656 R C 1.702 178.018 176.300 0.028 0.000 1.134 656 R CA 1.476 57.591 56.100 0.025 0.000 0.975 656 R CB -0.392 29.915 30.300 0.011 0.000 0.865 656 R HN 0.348 nan 8.270 nan 0.000 0.447 657 D N 0.114 120.529 120.400 0.025 0.000 2.117 657 D HA -0.120 4.520 4.640 0.001 0.000 0.197 657 D C 1.917 178.230 176.300 0.022 0.000 0.987 657 D CA 0.970 54.982 54.000 0.019 0.000 0.829 657 D CB -0.153 40.656 40.800 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