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_A DATA FIRST_RESID 410 DATA SEQUENCE DALEVAEKVT AVIFDKTGTL TKGKPEVTDL VPLNGDEREL LRLAAIAERR DATA SEQUENCE SEHPIAEAIV KKALEHGIEL GEPEKVEVIA GEGVVADGIL VGNKRLXEDF DATA SEQUENCE GVAVSNEVEL ALEKLEREAK TAVIVARNGR VEGIIAVSDT LKESAKPAVQ DATA SEQUENCE ELKRXGIKVG XITGDNWRSA EAISRELNLD LVIAEVLPHQ KSEEVKKLQA DATA SEQUENCE KEVVAFVGDG INDAPALAQA DLGIAVGXXX XXXXXSGDIV LIRDDLRDVV DATA SEQUENCE AAIQ 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 410 D HA 0.000 nan 4.640 nan 0.000 0.175 410 D C 0.000 176.300 176.300 0.001 0.000 2.045 410 D CA 0.000 54.000 54.000 0.001 0.000 0.868 410 D CB 0.000 40.800 40.800 0.000 0.000 0.688 411 A N 0.037 122.858 122.820 0.001 0.000 1.845 411 A HA 0.101 4.421 4.320 0.001 0.000 0.215 411 A C 2.265 179.850 177.584 0.001 0.000 1.195 411 A CA 1.749 53.786 52.037 0.002 0.000 0.616 411 A CB -0.383 18.618 19.000 0.003 0.000 0.832 411 A HN 0.830 nan 8.150 nan 0.000 0.443 412 L N -0.832 120.391 121.223 0.001 0.000 2.201 412 L HA -0.106 4.235 4.340 0.001 0.000 0.212 412 L C 3.069 179.939 176.870 0.000 0.000 1.105 412 L CA 1.223 56.064 54.840 0.001 0.000 0.775 412 L CB -0.901 41.158 42.059 0.001 0.000 0.913 412 L HN 0.647 nan 8.230 nan 0.000 0.440 413 E N 0.353 120.553 120.200 0.000 0.000 2.047 413 E HA -0.145 4.205 4.350 0.001 0.000 0.191 413 E C 2.233 178.832 176.600 -0.000 0.000 0.987 413 E CA 1.718 58.118 56.400 0.000 0.000 0.799 413 E CB -1.003 28.698 29.700 0.000 0.000 0.752 413 E HN 0.240 nan 8.360 nan 0.000 0.449 414 V N 1.277 121.190 119.914 -0.001 0.000 2.332 414 V HA -0.194 3.927 4.120 0.001 0.000 0.248 414 V C 2.982 179.075 176.094 -0.003 0.000 1.055 414 V CA 1.896 64.195 62.300 -0.001 0.000 1.038 414 V CB -1.013 30.809 31.823 -0.001 0.000 0.651 414 V HN 0.681 nan 8.190 nan 0.000 0.450 415 A N 0.195 123.013 122.820 -0.003 0.000 1.903 415 A HA -0.327 3.994 4.320 0.001 0.000 0.219 415 A C 2.369 179.950 177.584 -0.005 0.000 1.191 415 A CA 2.835 54.868 52.037 -0.006 0.000 0.638 415 A CB -0.982 18.015 19.000 -0.005 0.000 0.823 415 A HN 0.671 nan 8.150 nan 0.000 0.451 416 E N -1.037 119.162 120.200 -0.002 0.000 2.219 416 E HA -0.167 4.183 4.350 0.001 0.000 0.198 416 E C 1.977 178.577 176.600 -0.001 0.000 0.998 416 E CA 2.555 58.955 56.400 -0.001 0.000 0.818 416 E CB -1.178 28.522 29.700 0.000 0.000 0.741 416 E HN 0.960 nan 8.360 nan 0.000 0.477 417 K N -0.043 120.356 120.400 -0.001 0.000 2.367 417 K HA 0.510 4.831 4.320 0.001 0.000 0.194 417 K C 1.071 177.670 176.600 -0.002 0.000 1.027 417 K CA 0.402 56.689 56.287 -0.001 0.000 1.075 417 K CB -0.423 32.077 32.500 -0.000 0.000 0.845 417 K HN 0.318 nan 8.250 nan 0.000 0.529 418 V N 2.992 122.903 119.914 -0.005 0.000 2.599 418 V HA 0.010 4.130 4.120 0.001 0.000 0.300 418 V C 1.635 177.725 176.094 -0.007 0.000 1.034 418 V CA 1.129 63.424 62.300 -0.009 0.000 1.115 418 V CB 0.941 32.754 31.823 -0.018 0.000 0.934 418 V HN 0.703 nan 8.190 nan 0.000 0.485 419 T N 0.911 115.462 114.554 -0.005 0.000 2.971 419 T HA 0.560 4.910 4.350 0.001 0.000 0.252 419 T C 0.331 175.030 174.700 -0.002 0.000 1.022 419 T CA 0.463 62.563 62.100 -0.001 0.000 0.980 419 T CB 0.568 69.438 68.868 0.004 0.000 1.044 419 T HN 0.968 nan 8.240 nan 0.000 0.501 420 A N 0.854 123.668 122.820 -0.010 0.000 2.459 420 A HA 0.701 5.022 4.320 0.001 0.000 0.296 420 A C -1.224 176.329 177.584 -0.051 0.000 1.039 420 A CA -0.647 51.381 52.037 -0.015 0.000 0.698 420 A CB 1.874 20.875 19.000 0.002 0.000 1.261 420 A HN 0.202 nan 8.150 nan 0.000 0.405 421 V N 4.055 123.915 119.914 -0.091 0.000 2.384 421 V HA 0.441 4.562 4.120 0.001 0.000 0.287 421 V C -0.621 175.296 176.094 -0.294 0.000 1.020 421 V CA -0.481 61.680 62.300 -0.231 0.000 0.850 421 V CB 1.284 32.925 31.823 -0.305 0.000 0.987 421 V HN 0.694 nan 8.190 nan 0.000 0.436 422 I N 5.171 125.536 120.570 -0.341 0.000 2.378 422 I HA 0.480 4.650 4.170 0.001 0.000 0.291 422 I C -0.443 175.310 176.117 -0.606 0.000 0.992 422 I CA -0.639 60.489 61.300 -0.286 0.000 1.154 422 I CB 1.317 39.285 38.000 -0.053 0.000 1.315 422 I HN 0.374 nan 8.210 nan 0.000 0.448 423 F N 3.487 123.269 119.950 -0.279 0.000 2.404 423 F HA 0.283 4.810 4.527 -0.000 0.000 0.339 423 F C 0.896 176.469 175.800 -0.379 0.000 1.105 423 F CA -0.541 57.248 58.000 -0.351 0.000 1.087 423 F CB 0.850 39.732 39.000 -0.196 0.000 1.143 423 F HN 0.364 nan 8.300 nan 0.000 0.491 424 D N 3.164 123.373 120.400 -0.318 0.000 2.351 424 D HA 0.038 4.679 4.640 0.001 0.000 0.251 424 D C 0.986 177.268 176.300 -0.030 0.000 1.137 424 D CA 0.088 54.000 54.000 -0.148 0.000 0.879 424 D CB 1.105 41.867 40.800 -0.065 0.000 1.181 424 D HN 0.505 nan 8.370 nan 0.000 0.448 425 K N 2.044 122.435 120.400 -0.015 0.000 1.978 425 K HA -0.081 4.239 4.320 0.001 0.000 0.214 425 K C 0.102 176.683 176.600 -0.032 0.000 1.049 425 K CA 0.899 57.170 56.287 -0.028 0.000 0.939 425 K CB -0.297 32.179 32.500 -0.040 0.000 0.721 425 K HN 0.436 nan 8.250 nan 0.000 0.441 426 T N 0.274 114.813 114.554 -0.025 0.000 2.853 426 T HA 0.250 4.601 4.350 0.001 0.000 0.298 426 T C 0.743 175.433 174.700 -0.017 0.000 0.978 426 T CA 0.552 62.637 62.100 -0.025 0.000 1.152 426 T CB 0.883 69.736 68.868 -0.025 0.000 0.914 426 T HN 0.585 nan 8.240 nan 0.000 0.539 427 G N 3.168 111.956 108.800 -0.020 0.000 2.234 427 G HA2 -0.319 3.641 3.960 0.001 0.000 0.260 427 G HA3 -0.319 3.641 3.960 0.001 0.000 0.260 427 G C 0.934 175.827 174.900 -0.012 0.000 0.987 427 G CA 0.705 45.797 45.100 -0.014 0.000 0.625 427 G HN 0.703 nan 8.290 nan 0.000 0.532 428 T N -0.583 113.961 114.554 -0.016 0.000 3.058 428 T HA 0.365 4.715 4.350 0.001 0.000 0.247 428 T C 2.201 176.871 174.700 -0.049 0.000 0.987 428 T CA 0.891 62.987 62.100 -0.006 0.000 1.062 428 T CB 0.191 69.072 68.868 0.022 0.000 1.048 428 T HN 0.168 nan 8.240 nan 0.000 0.468 429 L N 1.498 122.673 121.223 -0.079 0.000 2.408 429 L HA 0.237 4.577 4.340 0.001 0.000 0.215 429 L C 1.034 177.837 176.870 -0.111 0.000 1.081 429 L CA 0.457 55.204 54.840 -0.155 0.000 0.840 429 L CB 0.209 42.161 42.059 -0.178 0.000 1.002 429 L HN 0.317 nan 8.230 nan 0.000 0.468 430 T N -3.962 110.548 114.554 -0.072 0.000 2.925 430 T HA 0.396 4.747 4.350 0.001 0.000 0.285 430 T C 0.469 175.143 174.700 -0.043 0.000 1.021 430 T CA -0.516 61.551 62.100 -0.056 0.000 1.042 430 T CB 1.800 70.642 68.868 -0.044 0.000 1.037 430 T HN 0.013 nan 8.240 nan 0.000 0.481 431 K N 0.407 120.785 120.400 -0.037 0.000 2.706 431 K HA 0.429 4.749 4.320 0.001 0.000 0.217 431 K C 1.744 178.332 176.600 -0.020 0.000 1.019 431 K CA 0.332 56.602 56.287 -0.028 0.000 1.181 431 K CB -1.531 30.954 32.500 -0.025 0.000 0.940 431 K HN 1.687 nan 8.250 nan 0.000 0.491 432 G N -1.157 107.631 108.800 -0.021 0.000 2.291 432 G HA2 -0.196 3.764 3.960 0.001 0.000 0.287 432 G HA3 -0.196 3.764 3.960 0.001 0.000 0.287 432 G C 0.611 175.504 174.900 -0.011 0.000 0.998 432 G CA 1.122 46.213 45.100 -0.015 0.000 0.728 432 G HN 1.432 nan 8.290 nan 0.000 0.519 433 K N 1.025 121.418 120.400 -0.011 0.000 2.360 433 K HA 0.676 4.997 4.320 0.001 0.000 0.235 433 K C -1.715 174.880 176.600 -0.008 0.000 1.077 433 K CA -1.091 55.191 56.287 -0.008 0.000 1.035 433 K CB 0.531 33.027 32.500 -0.007 0.000 1.623 433 K HN 0.372 nan 8.250 nan 0.000 0.462 434 P HA 0.197 nan 4.420 nan 0.000 0.271 434 P C -0.880 176.418 177.300 -0.004 0.000 1.220 434 P CA 0.181 63.278 63.100 -0.006 0.000 0.768 434 P CB 0.872 32.570 31.700 -0.003 0.000 0.848 435 E N 1.197 121.394 120.200 -0.005 0.000 2.293 435 E HA 0.309 4.660 4.350 0.001 0.000 0.270 435 E C -0.612 175.984 176.600 -0.006 0.000 0.879 435 E CA -1.311 55.087 56.400 -0.004 0.000 0.756 435 E CB 2.432 32.132 29.700 -0.000 0.000 1.208 435 E HN 0.136 nan 8.360 nan 0.000 0.428 436 V N 2.327 122.235 119.914 -0.010 0.000 2.599 436 V HA -0.041 4.079 4.120 0.001 0.000 0.300 436 V C 1.326 177.417 176.094 -0.005 0.000 1.034 436 V CA 1.233 63.523 62.300 -0.016 0.000 1.115 436 V CB 0.777 32.579 31.823 -0.035 0.000 0.934 436 V HN 0.966 nan 8.190 nan 0.000 0.485 437 T N -0.573 113.979 114.554 -0.004 0.000 2.971 437 T HA 0.247 4.598 4.350 0.001 0.000 0.252 437 T C 0.184 174.888 174.700 0.006 0.000 1.022 437 T CA -0.118 61.984 62.100 0.003 0.000 0.980 437 T CB 0.388 69.257 68.868 0.001 0.000 1.044 437 T HN 0.628 nan 8.240 nan 0.000 0.501 438 D N 0.793 121.193 120.400 -0.001 0.000 2.927 438 D HA 0.408 5.048 4.640 0.001 0.000 0.219 438 D C -1.413 174.882 176.300 -0.008 0.000 1.248 438 D CA -0.441 53.560 54.000 0.002 0.000 0.861 438 D CB 2.554 43.356 40.800 0.003 0.000 1.677 438 D HN 0.198 nan 8.370 nan 0.000 0.511 439 L N 1.314 122.535 121.223 -0.002 0.000 2.325 439 L HA 0.476 4.817 4.340 0.001 0.000 0.281 439 L C -0.377 176.493 176.870 0.000 0.000 1.004 439 L CA -0.896 53.936 54.840 -0.012 0.000 0.823 439 L CB 2.137 44.186 42.059 -0.016 0.000 1.236 439 L HN 0.111 nan 8.230 nan 0.000 0.415 440 V N 4.397 124.308 119.914 -0.004 0.000 2.313 440 V HA 0.239 4.360 4.120 0.001 0.000 0.262 440 V C -2.079 174.015 176.094 -0.000 0.000 1.011 440 V CA -1.328 60.973 62.300 0.001 0.000 0.858 440 V CB 0.880 32.704 31.823 0.002 0.000 1.104 440 V HN 0.573 nan 8.190 nan 0.000 0.456 441 P HA 0.229 nan 4.420 nan 0.000 0.271 441 P C 0.337 177.638 177.300 0.003 0.000 1.216 441 P CA 0.079 63.180 63.100 0.001 0.000 0.776 441 P CB 1.984 33.688 31.700 0.005 0.000 0.881 442 L N 1.749 122.972 121.223 0.001 0.000 2.701 442 L HA 0.201 4.541 4.340 0.001 0.000 0.238 442 L C 1.185 178.057 176.870 0.003 0.000 1.106 442 L CA 0.323 55.164 54.840 0.002 0.000 0.898 442 L CB -0.146 41.914 42.059 0.002 0.000 1.188 442 L HN 0.269 nan 8.230 nan 0.000 0.508 443 N N 0.655 119.356 118.700 0.002 0.000 2.320 443 N HA 0.147 4.887 4.740 0.001 0.000 0.237 443 N C 1.237 176.749 175.510 0.003 0.000 1.129 443 N CA 0.705 53.756 53.050 0.002 0.000 0.854 443 N CB 0.933 39.420 38.487 -0.000 0.000 1.083 443 N HN 0.278 nan 8.380 nan 0.000 0.504 444 G N 1.060 109.863 108.800 0.005 0.000 2.180 444 G HA2 -0.273 3.687 3.960 0.001 0.000 0.263 444 G HA3 -0.273 3.687 3.960 0.001 0.000 0.263 444 G C -0.163 174.742 174.900 0.008 0.000 0.989 444 G CA 0.626 45.730 45.100 0.006 0.000 0.692 444 G HN 0.438 nan 8.290 nan 0.000 0.526 445 D N -0.342 120.062 120.400 0.008 0.000 2.375 445 D HA 0.333 4.974 4.640 0.001 0.000 0.259 445 D C 1.084 177.391 176.300 0.012 0.000 1.235 445 D CA -0.176 53.831 54.000 0.011 0.000 0.924 445 D CB 0.566 41.370 40.800 0.007 0.000 1.143 445 D HN 0.305 nan 8.370 nan 0.000 0.529 446 E N 3.333 123.546 120.200 0.022 0.000 2.058 446 E HA -0.237 4.113 4.350 0.001 0.000 0.194 446 E C 1.666 178.278 176.600 0.020 0.000 0.997 446 E CA 0.745 57.159 56.400 0.025 0.000 0.801 446 E CB 0.235 29.967 29.700 0.053 0.000 0.746 446 E HN 0.379 nan 8.360 nan 0.000 0.450 447 R N 0.346 120.872 120.500 0.045 0.000 2.091 447 R HA -0.220 4.121 4.340 0.001 0.000 0.238 447 R C 2.282 178.588 176.300 0.010 0.000 1.136 447 R CA 1.936 58.064 56.100 0.046 0.000 0.959 447 R CB -0.161 30.175 30.300 0.060 0.000 0.856 447 R HN 0.100 nan 8.270 nan 0.000 0.437 448 E N 0.486 120.689 120.200 0.006 0.000 2.106 448 E HA -0.171 4.180 4.350 0.001 0.000 0.192 448 E C 1.777 178.367 176.600 -0.016 0.000 0.984 448 E CA 1.000 57.397 56.400 -0.005 0.000 0.806 448 E CB -0.287 29.411 29.700 -0.003 0.000 0.750 448 E HN 0.307 nan 8.360 nan 0.000 0.458 449 L N 0.204 121.416 121.223 -0.017 0.000 1.955 449 L HA -0.143 4.198 4.340 0.001 0.000 0.213 449 L C 2.235 179.079 176.870 -0.043 0.000 1.072 449 L CA 2.023 56.846 54.840 -0.028 0.000 0.755 449 L CB -1.169 40.874 42.059 -0.026 0.000 0.888 449 L HN 0.360 nan 8.230 nan 0.000 0.432 450 L N -0.137 121.050 121.223 -0.061 0.000 2.127 450 L HA -0.206 4.135 4.340 0.001 0.000 0.211 450 L C 2.753 179.584 176.870 -0.066 0.000 1.089 450 L CA 2.060 56.844 54.840 -0.092 0.000 0.757 450 L CB -0.795 41.161 42.059 -0.172 0.000 0.899 450 L HN 0.482 nan 8.230 nan 0.000 0.434 451 R N -0.923 119.552 120.500 -0.043 0.000 2.075 451 R HA -0.078 4.263 4.340 0.001 0.000 0.226 451 R C 2.255 178.536 176.300 -0.032 0.000 1.114 451 R CA 1.379 57.461 56.100 -0.030 0.000 0.972 451 R CB -0.272 30.019 30.300 -0.016 0.000 0.869 451 R HN 0.428 nan 8.270 nan 0.000 0.437 452 L N 0.592 121.796 121.223 -0.032 0.000 2.046 452 L HA -0.119 4.221 4.340 0.001 0.000 0.208 452 L C 2.791 179.636 176.870 -0.043 0.000 1.077 452 L CA 1.400 56.219 54.840 -0.035 0.000 0.747 452 L CB -0.610 41.428 42.059 -0.035 0.000 0.896 452 L HN 0.309 nan 8.230 nan 0.000 0.432 453 A N 0.130 122.922 122.820 -0.046 0.000 1.877 453 A HA -0.191 4.130 4.320 0.001 0.000 0.216 453 A C 2.535 180.090 177.584 -0.049 0.000 1.186 453 A CA 1.829 53.837 52.037 -0.050 0.000 0.620 453 A CB -0.783 18.186 19.000 -0.051 0.000 0.822 453 A HN 0.404 nan 8.150 nan 0.000 0.443 454 A N -0.229 122.563 122.820 -0.047 0.000 1.972 454 A HA -0.071 4.250 4.320 0.001 0.000 0.219 454 A C 2.116 179.676 177.584 -0.040 0.000 1.169 454 A CA 1.446 53.457 52.037 -0.043 0.000 0.635 454 A CB -0.577 18.399 19.000 -0.039 0.000 0.810 454 A HN 0.519 nan 8.150 nan 0.000 0.446 455 I N -0.320 120.227 120.570 -0.038 0.000 2.113 455 I HA -0.303 3.868 4.170 0.001 0.000 0.238 455 I C 2.955 179.045 176.117 -0.044 0.000 1.070 455 I CA 1.288 62.566 61.300 -0.036 0.000 1.332 455 I CB -0.418 37.562 38.000 -0.033 0.000 1.044 455 I HN 0.360 nan 8.210 nan 0.000 0.402 456 A N -0.176 122.613 122.820 -0.051 0.000 2.070 456 A HA -0.154 4.167 4.320 0.001 0.000 0.220 456 A C 1.819 179.363 177.584 -0.067 0.000 1.159 456 A CA 1.398 53.398 52.037 -0.061 0.000 0.656 456 A CB -0.320 18.637 19.000 -0.071 0.000 0.800 456 A HN 0.429 nan 8.150 nan 0.000 0.453 457 E N -1.164 118.999 120.200 -0.063 0.000 2.451 457 E HA 0.106 4.456 4.350 0.001 0.000 0.194 457 E C 1.988 178.551 176.600 -0.061 0.000 1.027 457 E CA 0.525 56.883 56.400 -0.070 0.000 0.914 457 E CB -0.073 29.591 29.700 -0.061 0.000 1.054 457 E HN 0.669 nan 8.360 nan 0.000 0.461 458 R N 1.371 121.840 120.500 -0.051 0.000 2.073 458 R HA 0.047 4.388 4.340 0.001 0.000 0.229 458 R C 1.846 178.121 176.300 -0.041 0.000 1.120 458 R CA 0.982 57.059 56.100 -0.040 0.000 0.967 458 R CB -0.781 29.500 30.300 -0.032 0.000 0.862 458 R HN 0.013 nan 8.270 nan 0.000 0.436 459 R N 0.845 121.316 120.500 -0.049 0.000 3.179 459 R HA 0.321 4.661 4.340 0.001 0.000 0.317 459 R C -0.778 175.480 176.300 -0.070 0.000 1.331 459 R CA -0.054 56.018 56.100 -0.046 0.000 1.184 459 R CB 0.515 30.793 30.300 -0.037 0.000 1.408 459 R HN 0.246 nan 8.270 nan 0.000 0.598 460 S N -0.173 115.470 115.700 -0.094 0.000 2.557 460 S HA 0.266 4.737 4.470 0.001 0.000 0.291 460 S C 0.742 175.285 174.600 -0.095 0.000 1.116 460 S CA -0.538 57.561 58.200 -0.169 0.000 0.992 460 S CB 1.857 64.877 63.200 -0.300 0.000 1.028 460 S HN 0.478 nan 8.310 nan 0.000 0.484 461 E N 0.676 120.865 120.200 -0.018 0.000 2.442 461 E HA 0.029 4.380 4.350 0.001 0.000 0.195 461 E C 0.219 176.918 176.600 0.166 0.000 1.030 461 E CA 0.461 56.908 56.400 0.079 0.000 0.869 461 E CB -0.589 29.170 29.700 0.098 0.000 0.857 461 E HN 0.865 nan 8.360 nan 0.000 0.505 462 H N 0.891 119.957 119.070 -0.007 0.000 3.016 462 H HA 0.008 4.565 4.556 0.001 0.000 0.345 462 H C -1.164 174.157 175.328 -0.011 0.000 1.066 462 H CA -1.217 54.825 56.048 -0.009 0.000 1.390 462 H CB 1.098 30.855 29.762 -0.008 0.000 1.344 462 H HN 0.180 nan 8.280 nan 0.000 0.605 463 P HA -0.225 nan 4.420 nan 0.000 0.215 463 P C 1.659 178.984 177.300 0.040 0.000 1.153 463 P CA 1.175 64.305 63.100 0.050 0.000 0.853 463 P CB 0.255 31.968 31.700 0.022 0.000 0.788 464 I N 0.264 120.865 120.570 0.052 0.000 2.226 464 I HA -0.206 3.965 4.170 0.001 0.000 0.245 464 I C 2.134 178.261 176.117 0.017 0.000 1.100 464 I CA 1.773 63.091 61.300 0.030 0.000 1.374 464 I CB -1.107 36.916 38.000 0.037 0.000 1.057 464 I HN -0.123 nan 8.210 nan 0.000 0.413 465 A N 0.716 123.550 122.820 0.023 0.000 1.902 465 A HA -0.211 4.110 4.320 0.001 0.000 0.217 465 A C 2.409 179.986 177.584 -0.011 0.000 1.181 465 A CA 2.329 54.359 52.037 -0.012 0.000 0.623 465 A CB -1.204 17.769 19.000 -0.046 0.000 0.818 465 A HN 0.559 nan 8.150 nan 0.000 0.443 466 E N -0.259 119.943 120.200 0.004 0.000 2.058 466 E HA -0.051 4.300 4.350 0.001 0.000 0.194 466 E C 2.322 178.919 176.600 -0.004 0.000 0.997 466 E CA 2.183 58.584 56.400 0.001 0.000 0.801 466 E CB -1.260 28.446 29.700 0.011 0.000 0.746 466 E HN 1.082 nan 8.360 nan 0.000 0.450 467 A N 0.198 123.017 122.820 -0.003 0.000 1.978 467 A HA 0.017 4.338 4.320 0.001 0.000 0.220 467 A C 2.478 180.050 177.584 -0.019 0.000 1.170 467 A CA 1.486 53.518 52.037 -0.008 0.000 0.636 467 A CB -0.377 18.619 19.000 -0.006 0.000 0.810 467 A HN 0.536 nan 8.150 nan 0.000 0.448 468 I N -0.667 119.889 120.570 -0.024 0.000 2.286 468 I HA -0.174 3.996 4.170 0.001 0.000 0.245 468 I C 2.287 178.378 176.117 -0.044 0.000 1.104 468 I CA 0.953 62.229 61.300 -0.040 0.000 1.397 468 I CB -0.205 37.772 38.000 -0.039 0.000 1.072 468 I HN 0.157 nan 8.210 nan 0.000 0.417 469 V N 1.420 121.315 119.914 -0.031 0.000 2.358 469 V HA -0.299 3.822 4.120 0.001 0.000 0.246 469 V C 3.002 179.085 176.094 -0.019 0.000 1.047 469 V CA 2.420 64.704 62.300 -0.026 0.000 1.035 469 V CB -1.237 30.574 31.823 -0.020 0.000 0.658 469 V HN 0.520 nan 8.190 nan 0.000 0.452 470 K N 0.419 120.811 120.400 -0.013 0.000 2.147 470 K HA -0.229 4.092 4.320 0.001 0.000 0.205 470 K C 2.051 178.653 176.600 0.003 0.000 1.049 470 K CA 2.044 58.330 56.287 -0.002 0.000 0.936 470 K CB -0.519 31.982 32.500 0.001 0.000 0.722 470 K HN 0.471 nan 8.250 nan 0.000 0.446 471 K N 0.088 120.476 120.400 -0.021 0.000 2.103 471 K HA 0.213 4.533 4.320 0.001 0.000 0.204 471 K C 2.302 178.869 176.600 -0.054 0.000 1.052 471 K CA 1.204 57.470 56.287 -0.035 0.000 0.945 471 K CB -0.439 31.996 32.500 -0.108 0.000 0.722 471 K HN 0.319 nan 8.250 nan 0.000 0.443 472 A N 0.573 123.352 122.820 -0.067 0.000 1.865 472 A HA -0.160 4.161 4.320 0.001 0.000 0.217 472 A C 1.896 179.509 177.584 0.049 0.000 1.191 472 A CA 1.722 53.736 52.037 -0.039 0.000 0.623 472 A CB -0.748 18.232 19.000 -0.034 0.000 0.826 472 A HN 0.254 nan 8.150 nan 0.000 0.444 473 L N 0.173 121.418 121.223 0.037 0.000 2.046 473 L HA -0.147 4.194 4.340 0.001 0.000 0.208 473 L C 2.244 179.158 176.870 0.072 0.000 1.077 473 L CA 1.959 56.826 54.840 0.045 0.000 0.747 473 L CB -1.106 40.968 42.059 0.025 0.000 0.896 473 L HN 0.499 nan 8.230 nan 0.000 0.432 474 E N -1.368 118.891 120.200 0.098 0.000 2.463 474 E HA -0.160 4.190 4.350 0.001 0.000 0.201 474 E C 1.012 177.704 176.600 0.153 0.000 1.045 474 E CA 0.618 57.087 56.400 0.115 0.000 0.872 474 E CB -0.147 29.634 29.700 0.135 0.000 0.797 474 E HN 0.653 nan 8.360 nan 0.000 0.538 475 H N -0.665 118.402 119.070 -0.005 0.000 2.592 475 H HA 0.158 4.714 4.556 0.001 0.000 0.279 475 H C 0.755 176.080 175.328 -0.005 0.000 1.089 475 H CA 0.053 56.098 56.048 -0.005 0.000 1.150 475 H CB 0.987 30.746 29.762 -0.005 0.000 1.575 475 H HN 0.224 nan 8.280 nan 0.000 0.547 476 G N 2.306 111.159 108.800 0.088 0.000 2.390 476 G HA2 -0.290 3.671 3.960 0.001 0.000 0.299 476 G HA3 -0.290 3.671 3.960 0.001 0.000 0.299 476 G C 0.072 175.000 174.900 0.046 0.000 1.002 476 G CA 0.306 45.433 45.100 0.046 0.000 0.979 476 G HN 0.371 nan 8.290 nan 0.000 0.513 477 I N 0.451 121.053 120.570 0.054 0.000 2.385 477 I HA 0.347 4.517 4.170 0.001 0.000 0.294 477 I C 0.631 176.759 176.117 0.018 0.000 0.988 477 I CA -1.071 60.250 61.300 0.035 0.000 1.265 477 I CB 1.316 39.335 38.000 0.032 0.000 1.388 477 I HN 0.297 nan 8.210 nan 0.000 0.480 478 E N 7.849 128.055 120.200 0.011 0.000 2.289 478 E HA 0.320 4.671 4.350 0.001 0.000 0.278 478 E C -1.285 175.315 176.600 -0.000 0.000 1.032 478 E CA -0.327 56.076 56.400 0.005 0.000 0.854 478 E CB 1.550 31.252 29.700 0.003 0.000 1.046 478 E HN 0.518 nan 8.360 nan 0.000 0.409 479 L N 3.001 124.222 121.223 -0.003 0.000 2.296 479 L HA 0.467 4.807 4.340 0.001 0.000 0.286 479 L C 0.883 177.747 176.870 -0.009 0.000 1.023 479 L CA -0.927 53.908 54.840 -0.008 0.000 0.812 479 L CB 1.746 43.798 42.059 -0.011 0.000 1.223 479 L HN 0.740 nan 8.230 nan 0.000 0.421 480 G N 1.731 110.524 108.800 -0.012 0.000 2.616 480 G HA2 0.310 4.270 3.960 0.001 0.000 0.268 480 G HA3 0.310 4.270 3.960 0.001 0.000 0.268 480 G C -0.776 174.115 174.900 -0.015 0.000 1.213 480 G CA -0.172 44.920 45.100 -0.012 0.000 0.926 480 G HN 0.560 nan 8.290 nan 0.000 0.523 481 E N 0.471 120.663 120.200 -0.014 0.000 2.176 481 E HA 0.441 4.792 4.350 0.001 0.000 0.267 481 E C -2.029 174.561 176.600 -0.017 0.000 0.893 481 E CA -1.711 54.679 56.400 -0.015 0.000 0.761 481 E CB 1.620 31.312 29.700 -0.012 0.000 1.133 481 E HN 0.319 nan 8.360 nan 0.000 0.409 482 P HA 0.142 nan 4.420 nan 0.000 0.277 482 P C -0.443 176.846 177.300 -0.019 0.000 1.240 482 P CA -0.107 62.979 63.100 -0.024 0.000 0.798 482 P CB 1.489 33.170 31.700 -0.032 0.000 0.979 483 E N 2.518 122.708 120.200 -0.017 0.000 2.075 483 E HA 0.058 4.409 4.350 0.001 0.000 0.193 483 E C -0.145 176.448 176.600 -0.012 0.000 0.950 483 E CA -0.057 56.336 56.400 -0.012 0.000 0.859 483 E CB -0.221 29.474 29.700 -0.008 0.000 0.846 483 E HN 0.366 nan 8.360 nan 0.000 0.467 484 K N 2.037 122.430 120.400 -0.012 0.000 2.284 484 K HA 0.354 4.675 4.320 0.001 0.000 0.287 484 K C -1.082 175.508 176.600 -0.017 0.000 1.081 484 K CA -0.287 55.995 56.287 -0.009 0.000 0.910 484 K CB 1.957 34.456 32.500 -0.002 0.000 1.088 484 K HN -0.003 nan 8.250 nan 0.000 0.478 485 V N 3.092 122.996 119.914 -0.017 0.000 2.350 485 V HA 0.159 4.279 4.120 0.001 0.000 0.285 485 V C -0.146 175.940 176.094 -0.014 0.000 1.014 485 V CA -0.745 61.539 62.300 -0.027 0.000 0.831 485 V CB 1.177 32.977 31.823 -0.037 0.000 1.000 485 V HN 0.741 nan 8.190 nan 0.000 0.433 486 E N 4.107 124.302 120.200 -0.009 0.000 2.081 486 E HA 0.493 4.844 4.350 0.001 0.000 0.276 486 E C -1.168 175.442 176.600 0.016 0.000 0.950 486 E CA -0.427 55.985 56.400 0.020 0.000 0.776 486 E CB 1.581 31.316 29.700 0.058 0.000 1.094 486 E HN 0.530 nan 8.360 nan 0.000 0.402 487 V N 6.560 126.486 119.914 0.020 0.000 2.407 487 V HA 0.321 4.441 4.120 0.001 0.000 0.278 487 V C 0.177 176.313 176.094 0.070 0.000 1.037 487 V CA -0.428 61.887 62.300 0.025 0.000 0.900 487 V CB 1.142 32.972 31.823 0.011 0.000 0.983 487 V HN 0.645 nan 8.190 nan 0.000 0.459 488 I N 4.452 125.073 120.570 0.085 0.000 2.437 488 I HA 0.491 4.662 4.170 0.001 0.000 0.279 488 I C 0.730 176.909 176.117 0.102 0.000 1.028 488 I CA -0.462 60.898 61.300 0.099 0.000 1.142 488 I CB 1.435 39.509 38.000 0.123 0.000 1.266 488 I HN 0.706 nan 8.210 nan 0.000 0.461 489 A N 4.270 127.152 122.820 0.103 0.000 2.561 489 A HA 0.393 4.714 4.320 0.001 0.000 0.234 489 A C 1.480 179.110 177.584 0.076 0.000 1.055 489 A CA 0.954 53.048 52.037 0.096 0.000 0.756 489 A CB -0.230 18.821 19.000 0.085 0.000 0.986 489 A HN 1.272 nan 8.150 nan 0.000 0.505 490 G N 1.293 110.132 108.800 0.065 0.000 2.212 490 G HA2 -0.286 3.675 3.960 0.001 0.000 0.266 490 G HA3 -0.286 3.675 3.960 0.001 0.000 0.266 490 G C 0.524 175.461 174.900 0.062 0.000 0.978 490 G CA 1.113 46.245 45.100 0.054 0.000 0.632 490 G HN 0.826 nan 8.290 nan 0.000 0.537 491 E N -1.383 118.862 120.200 0.075 0.000 2.870 491 E HA 0.486 4.837 4.350 0.001 0.000 0.185 491 E C 1.286 177.929 176.600 0.072 0.000 1.084 491 E CA 0.371 56.818 56.400 0.079 0.000 1.246 491 E CB 0.908 30.668 29.700 0.099 0.000 1.382 491 E HN 1.063 nan 8.360 nan 0.000 0.492 492 G N 0.397 109.241 108.800 0.074 0.000 2.455 492 G HA2 0.283 4.244 3.960 0.001 0.000 0.223 492 G HA3 0.283 4.244 3.960 0.001 0.000 0.223 492 G C -1.648 173.266 174.900 0.022 0.000 1.226 492 G CA -0.420 44.706 45.100 0.045 0.000 0.948 492 G HN 0.064 nan 8.290 nan 0.000 0.478 493 V N -0.481 119.418 119.914 -0.025 0.000 2.914 493 V HA 0.780 4.901 4.120 0.001 0.000 0.314 493 V C -0.445 175.584 176.094 -0.109 0.000 1.084 493 V CA -0.814 61.453 62.300 -0.055 0.000 0.963 493 V CB 1.881 33.657 31.823 -0.077 0.000 1.025 493 V HN 0.868 nan 8.190 nan 0.000 0.432 494 V N 2.316 122.163 119.914 -0.113 0.000 2.357 494 V HA 0.771 4.891 4.120 0.001 0.000 0.281 494 V C 0.034 176.061 176.094 -0.112 0.000 1.015 494 V CA -0.305 61.881 62.300 -0.189 0.000 0.827 494 V CB 1.351 33.031 31.823 -0.240 0.000 1.018 494 V HN 1.060 nan 8.190 nan 0.000 0.432 495 A N 3.157 125.910 122.820 -0.111 0.000 2.409 495 A HA 0.683 5.004 4.320 0.001 0.000 0.300 495 A C 0.242 177.784 177.584 -0.070 0.000 1.273 495 A CA -0.389 51.604 52.037 -0.074 0.000 0.774 495 A CB 0.280 19.243 19.000 -0.062 0.000 1.144 495 A HN 0.835 nan 8.150 nan 0.000 0.472 496 D N 1.705 122.070 120.400 -0.057 0.000 2.945 496 D HA -0.210 4.430 4.640 0.001 0.000 0.225 496 D C 1.020 177.288 176.300 -0.052 0.000 1.158 496 D CA 2.492 56.466 54.000 -0.043 0.000 0.805 496 D CB -1.290 39.490 40.800 -0.033 0.000 1.098 496 D HN 1.978 nan 8.370 nan 0.000 0.426 497 G N -0.625 108.125 108.800 -0.083 0.000 2.179 497 G HA2 -0.265 3.696 3.960 0.001 0.000 0.220 497 G HA3 -0.265 3.696 3.960 0.001 0.000 0.220 497 G C 0.207 175.052 174.900 -0.092 0.000 0.990 497 G CA 0.010 45.062 45.100 -0.080 0.000 0.646 497 G HN 0.462 nan 8.290 nan 0.000 0.517 498 I N 1.485 121.992 120.570 -0.105 0.000 2.312 498 I HA 0.497 4.668 4.170 0.001 0.000 0.290 498 I C -0.167 175.855 176.117 -0.158 0.000 1.008 498 I CA -0.980 60.256 61.300 -0.106 0.000 1.226 498 I CB 1.237 39.189 38.000 -0.079 0.000 1.371 498 I HN -0.105 nan 8.210 nan 0.000 0.468 499 L N 7.868 128.991 121.223 -0.167 0.000 2.309 499 L HA 0.553 4.894 4.340 0.001 0.000 0.282 499 L C -0.235 176.564 176.870 -0.118 0.000 1.036 499 L CA -0.512 54.206 54.840 -0.203 0.000 0.806 499 L CB 1.786 43.704 42.059 -0.235 0.000 1.220 499 L HN 0.254 nan 8.230 nan 0.000 0.429 500 V N 2.964 122.818 119.914 -0.100 0.000 2.501 500 V HA 0.890 5.011 4.120 0.001 0.000 0.277 500 V C 0.183 176.256 176.094 -0.034 0.000 1.004 500 V CA -0.062 62.203 62.300 -0.059 0.000 0.862 500 V CB 0.800 32.589 31.823 -0.057 0.000 1.035 500 V HN 0.939 nan 8.190 nan 0.000 0.448 501 G N 4.170 112.962 108.800 -0.015 0.000 2.450 501 G HA2 0.280 4.241 3.960 0.001 0.000 0.273 501 G HA3 0.280 4.241 3.960 0.001 0.000 0.273 501 G C -1.042 173.872 174.900 0.023 0.000 1.221 501 G CA -0.273 44.834 45.100 0.011 0.000 0.900 501 G HN 0.647 nan 8.290 nan 0.000 0.483 502 N N -0.279 118.445 118.700 0.040 0.000 2.418 502 N HA 0.206 4.947 4.740 0.001 0.000 0.283 502 N C 1.011 176.552 175.510 0.052 0.000 1.267 502 N CA -0.335 52.742 53.050 0.045 0.000 0.975 502 N CB 1.961 40.479 38.487 0.051 0.000 1.167 502 N HN 0.555 nan 8.380 nan 0.000 0.581 503 K N -0.268 120.162 120.400 0.051 0.000 2.147 503 K HA -0.223 4.097 4.320 0.001 0.000 0.205 503 K C 2.628 179.265 176.600 0.063 0.000 1.049 503 K CA 1.704 58.022 56.287 0.052 0.000 0.936 503 K CB -0.262 32.267 32.500 0.047 0.000 0.722 503 K HN 0.613 nan 8.250 nan 0.000 0.446 504 R N 1.071 121.611 120.500 0.066 0.000 2.081 504 R HA -0.063 4.278 4.340 0.001 0.000 0.235 504 R C 1.459 177.817 176.300 0.097 0.000 1.131 504 R CA 1.518 57.660 56.100 0.070 0.000 0.960 504 R CB -1.379 28.961 30.300 0.067 0.000 0.856 504 R HN 0.271 nan 8.270 nan 0.000 0.436 508 D N -0.592 119.835 120.400 0.045 0.000 2.351 508 D HA 0.057 4.697 4.640 0.001 0.000 0.216 508 D C 0.753 176.884 176.300 -0.282 0.000 0.968 508 D CA 0.788 54.731 54.000 -0.095 0.000 0.899 508 D CB -0.109 40.629 40.800 -0.104 0.000 0.907 508 D HN 0.501 nan 8.370 nan 0.000 0.514 509 F N -0.978 118.977 119.950 0.009 0.000 2.706 509 F HA 0.290 4.818 4.527 0.001 0.000 0.313 509 F C 1.569 177.373 175.800 0.006 0.000 1.096 509 F CA 0.005 58.009 58.000 0.007 0.000 1.219 509 F CB 0.956 39.959 39.000 0.006 0.000 1.051 509 F HN -0.051 nan 8.300 nan 0.000 0.568 510 G N 1.352 110.224 108.800 0.120 0.000 2.182 510 G HA2 -0.211 3.749 3.960 0.001 0.000 0.248 510 G HA3 -0.211 3.749 3.960 0.001 0.000 0.248 510 G C -0.443 174.507 174.900 0.084 0.000 1.042 510 G CA 0.060 45.207 45.100 0.078 0.000 0.775 510 G HN 0.119 nan 8.290 nan 0.000 0.501 511 V N 0.746 120.719 119.914 0.097 0.000 2.347 511 V HA 0.738 4.858 4.120 0.001 0.000 0.280 511 V C 0.909 177.034 176.094 0.051 0.000 1.021 511 V CA -0.441 61.901 62.300 0.069 0.000 0.847 511 V CB 1.348 33.211 31.823 0.067 0.000 0.990 511 V HN 1.172 nan 8.190 nan 0.000 0.444 512 A N 5.177 128.020 122.820 0.037 0.000 2.488 512 A HA 0.476 4.797 4.320 0.001 0.000 0.249 512 A C -0.052 177.548 177.584 0.026 0.000 1.083 512 A CA -0.080 51.975 52.037 0.029 0.000 0.768 512 A CB 0.213 19.227 19.000 0.023 0.000 1.017 512 A HN 0.727 nan 8.150 nan 0.000 0.496 513 V N 4.476 124.406 119.914 0.026 0.000 2.334 513 V HA 0.266 4.387 4.120 0.001 0.000 0.267 513 V C 0.976 177.081 176.094 0.019 0.000 1.040 513 V CA 0.074 62.388 62.300 0.024 0.000 0.866 513 V CB 0.285 32.124 31.823 0.027 0.000 1.019 513 V HN 1.090 nan 8.190 nan 0.000 0.468 514 S N 3.446 119.156 115.700 0.016 0.000 2.596 514 S HA 0.109 4.579 4.470 0.001 0.000 0.260 514 S C 1.016 175.625 174.600 0.014 0.000 1.336 514 S CA 0.189 58.397 58.200 0.014 0.000 0.993 514 S CB 0.317 63.524 63.200 0.012 0.000 0.923 514 S HN 0.699 nan 8.310 nan 0.000 0.567 515 N N 1.131 119.838 118.700 0.012 0.000 2.188 515 N HA -0.148 4.593 4.740 0.001 0.000 0.184 515 N C 1.917 177.434 175.510 0.011 0.000 1.018 515 N CA 1.385 54.442 53.050 0.012 0.000 0.858 515 N CB -0.176 38.317 38.487 0.010 0.000 0.989 515 N HN 0.897 nan 8.380 nan 0.000 0.426 516 E N 0.661 120.867 120.200 0.010 0.000 2.150 516 E HA -0.095 4.255 4.350 0.001 0.000 0.193 516 E C 1.832 178.439 176.600 0.011 0.000 0.985 516 E CA 0.860 57.265 56.400 0.010 0.000 0.814 516 E CB -0.203 29.502 29.700 0.008 0.000 0.752 516 E HN 0.077 nan 8.360 nan 0.000 0.466 517 V N 1.754 121.675 119.914 0.011 0.000 2.307 517 V HA -0.211 3.910 4.120 0.001 0.000 0.245 517 V C 2.462 178.565 176.094 0.015 0.000 1.045 517 V CA 1.969 64.276 62.300 0.012 0.000 1.024 517 V CB -0.445 31.386 31.823 0.013 0.000 0.651 517 V HN 0.240 nan 8.190 nan 0.000 0.449 518 E N 0.064 120.273 120.200 0.016 0.000 2.058 518 E HA -0.187 4.163 4.350 0.001 0.000 0.194 518 E C 2.215 178.826 176.600 0.018 0.000 0.997 518 E CA 1.352 57.764 56.400 0.019 0.000 0.801 518 E CB -0.323 29.389 29.700 0.019 0.000 0.746 518 E HN 0.514 nan 8.360 nan 0.000 0.450 519 L N 0.232 121.464 121.223 0.016 0.000 1.994 519 L HA -0.202 4.139 4.340 0.001 0.000 0.208 519 L C 2.589 179.467 176.870 0.015 0.000 1.071 519 L CA 1.388 56.237 54.840 0.015 0.000 0.745 519 L CB -0.548 41.518 42.059 0.012 0.000 0.892 519 L HN 0.075 nan 8.230 nan 0.000 0.431 520 A N -0.215 122.612 122.820 0.013 0.000 1.917 520 A HA -0.263 4.058 4.320 0.001 0.000 0.219 520 A C 2.303 179.895 177.584 0.013 0.000 1.182 520 A CA 1.985 54.029 52.037 0.012 0.000 0.633 520 A CB -0.855 18.151 19.000 0.010 0.000 0.819 520 A HN 0.452 nan 8.150 nan 0.000 0.448 521 L N -0.571 120.661 121.223 0.016 0.000 1.994 521 L HA -0.200 4.141 4.340 0.001 0.000 0.208 521 L C 2.484 179.368 176.870 0.023 0.000 1.071 521 L CA 2.163 57.014 54.840 0.019 0.000 0.745 521 L CB -0.417 41.655 42.059 0.021 0.000 0.892 521 L HN 0.508 nan 8.230 nan 0.000 0.431 522 E N -0.277 119.937 120.200 0.024 0.000 2.153 522 E HA -0.288 4.063 4.350 0.001 0.000 0.194 522 E C 2.048 178.663 176.600 0.025 0.000 0.988 522 E CA 1.250 57.667 56.400 0.028 0.000 0.811 522 E CB -0.049 29.668 29.700 0.028 0.000 0.746 522 E HN 0.444 nan 8.360 nan 0.000 0.466 523 K N 1.241 121.653 120.400 0.020 0.000 2.025 523 K HA -0.152 4.169 4.320 0.001 0.000 0.207 523 K C 2.130 178.740 176.600 0.016 0.000 1.049 523 K CA 0.927 57.224 56.287 0.017 0.000 0.933 523 K CB -0.055 32.453 32.500 0.013 0.000 0.714 523 K HN 0.047 nan 8.250 nan 0.000 0.438 524 L N 1.184 122.416 121.223 0.015 0.000 1.989 524 L HA -0.202 4.139 4.340 0.001 0.000 0.211 524 L C 2.429 179.308 176.870 0.014 0.000 1.071 524 L CA 1.694 56.541 54.840 0.012 0.000 0.749 524 L CB -0.540 41.525 42.059 0.010 0.000 0.890 524 L HN 0.283 nan 8.230 nan 0.000 0.431 525 E N -0.094 120.118 120.200 0.019 0.000 2.130 525 E HA -0.263 4.087 4.350 0.001 0.000 0.196 525 E C 2.255 178.870 176.600 0.026 0.000 0.998 525 E CA 1.060 57.474 56.400 0.024 0.000 0.806 525 E CB -0.193 29.528 29.700 0.035 0.000 0.738 525 E HN 0.367 nan 8.360 nan 0.000 0.459 526 R N 0.705 121.221 120.500 0.027 0.000 2.316 526 R HA -0.062 4.279 4.340 0.001 0.000 0.202 526 R C 0.911 177.222 176.300 0.019 0.000 1.029 526 R CA 0.538 56.655 56.100 0.027 0.000 1.018 526 R CB 0.145 30.461 30.300 0.026 0.000 0.888 526 R HN 0.176 nan 8.270 nan 0.000 0.471 527 E N -0.203 120.005 120.200 0.014 0.000 2.394 527 E HA 0.142 4.493 4.350 0.001 0.000 0.191 527 E C -0.122 176.481 176.600 0.005 0.000 1.044 527 E CA 0.182 56.587 56.400 0.009 0.000 0.939 527 E CB 0.750 30.454 29.700 0.007 0.000 1.089 527 E HN 0.287 nan 8.360 nan 0.000 0.456 528 A N 1.257 124.081 122.820 0.006 0.000 2.914 528 A HA -0.262 4.058 4.320 0.001 0.000 0.280 528 A C -0.201 177.380 177.584 -0.005 0.000 1.447 528 A CA 1.135 53.172 52.037 -0.000 0.000 0.759 528 A CB -1.760 17.237 19.000 -0.006 0.000 1.034 528 A HN 0.228 nan 8.150 nan 0.000 0.529 529 K N -0.723 119.677 120.400 -0.000 0.000 2.395 529 K HA 0.699 5.020 4.320 0.001 0.000 0.247 529 K C -0.356 176.243 176.600 -0.001 0.000 0.973 529 K CA -0.596 55.690 56.287 -0.002 0.000 0.828 529 K CB 1.714 34.215 32.500 0.001 0.000 1.272 529 K HN 0.196 nan 8.250 nan 0.000 0.439 530 T N 1.224 115.776 114.554 -0.004 0.000 2.767 530 T HA 0.499 4.849 4.350 0.001 0.000 0.284 530 T C -0.932 173.770 174.700 0.002 0.000 0.973 530 T CA -0.555 61.544 62.100 -0.001 0.000 0.996 530 T CB 1.115 69.981 68.868 -0.005 0.000 0.927 530 T HN 0.611 nan 8.240 nan 0.000 0.456 531 A N 3.224 126.048 122.820 0.008 0.000 2.318 531 A HA 0.778 5.099 4.320 0.001 0.000 0.317 531 A C -0.080 177.509 177.584 0.009 0.000 1.159 531 A CA -0.766 51.276 52.037 0.007 0.000 0.799 531 A CB 0.757 19.764 19.000 0.010 0.000 1.194 531 A HN 0.826 nan 8.150 nan 0.000 0.479 532 V N 0.836 120.751 119.914 0.003 0.000 2.667 532 V HA 0.778 4.899 4.120 0.001 0.000 0.308 532 V C -0.258 175.835 176.094 -0.002 0.000 1.048 532 V CA -0.838 61.464 62.300 0.003 0.000 0.928 532 V CB 1.237 33.058 31.823 -0.003 0.000 1.004 532 V HN 0.681 nan 8.190 nan 0.000 0.444 533 I N 2.908 123.478 120.570 -0.000 0.000 2.428 533 I HA 0.556 4.727 4.170 0.001 0.000 0.296 533 I C -0.501 175.606 176.117 -0.016 0.000 0.985 533 I CA -0.781 60.517 61.300 -0.004 0.000 1.260 533 I CB 1.989 39.993 38.000 0.005 0.000 1.389 533 I HN 0.449 nan 8.210 nan 0.000 0.484 534 V N 5.129 125.031 119.914 -0.021 0.000 2.409 534 V HA 0.791 4.912 4.120 0.001 0.000 0.291 534 V C -0.054 176.021 176.094 -0.032 0.000 1.020 534 V CA -0.390 61.890 62.300 -0.032 0.000 0.848 534 V CB 1.329 33.132 31.823 -0.033 0.000 0.990 534 V HN 0.862 nan 8.190 nan 0.000 0.430 535 A N 5.095 127.888 122.820 -0.045 0.000 2.469 535 A HA 0.998 5.319 4.320 0.001 0.000 0.299 535 A C -0.695 176.857 177.584 -0.054 0.000 1.098 535 A CA -0.913 51.099 52.037 -0.042 0.000 0.737 535 A CB 2.115 21.093 19.000 -0.036 0.000 1.312 535 A HN 0.798 nan 8.150 nan 0.000 0.414 536 R N 1.275 121.752 120.500 -0.039 0.000 2.564 536 R HA 0.387 4.727 4.340 0.001 0.000 0.284 536 R C -0.910 175.375 176.300 -0.026 0.000 1.031 536 R CA -0.479 55.598 56.100 -0.039 0.000 0.904 536 R CB 0.760 31.041 30.300 -0.032 0.000 1.199 536 R HN 0.831 nan 8.270 nan 0.000 0.443 537 N N 2.746 121.431 118.700 -0.026 0.000 2.714 537 N HA -0.224 4.517 4.740 0.001 0.000 0.252 537 N C 0.511 176.022 175.510 0.001 0.000 1.014 537 N CA 1.764 54.809 53.050 -0.009 0.000 0.735 537 N CB -0.849 37.634 38.487 -0.006 0.000 0.924 537 N HN 1.102 nan 8.380 nan 0.000 0.540 538 G N -0.839 107.962 108.800 0.002 0.000 2.205 538 G HA2 -0.365 3.596 3.960 0.001 0.000 0.261 538 G HA3 -0.365 3.596 3.960 0.001 0.000 0.261 538 G C 0.081 174.989 174.900 0.012 0.000 0.980 538 G CA 0.681 45.792 45.100 0.017 0.000 0.632 538 G HN 0.691 nan 8.290 nan 0.000 0.533 539 R N 0.136 120.636 120.500 0.001 0.000 2.562 539 R HA 0.599 4.940 4.340 0.001 0.000 0.298 539 R C 0.045 176.342 176.300 -0.005 0.000 0.961 539 R CA -0.645 55.455 56.100 0.001 0.000 0.881 539 R CB 1.590 31.890 30.300 0.000 0.000 1.159 539 R HN 0.059 nan 8.270 nan 0.000 0.450 540 V N 4.471 124.384 119.914 -0.001 0.000 2.572 540 V HA 0.021 4.142 4.120 0.001 0.000 0.291 540 V C 0.972 177.062 176.094 -0.006 0.000 1.039 540 V CA 0.251 62.548 62.300 -0.004 0.000 1.055 540 V CB 1.419 33.244 31.823 0.002 0.000 0.969 540 V HN 0.887 nan 8.190 nan 0.000 0.482 541 E N 2.482 122.675 120.200 -0.011 0.000 2.201 541 E HA 0.288 4.638 4.350 0.001 0.000 0.193 541 E C 0.799 177.394 176.600 -0.009 0.000 0.957 541 E CA 0.963 57.357 56.400 -0.011 0.000 0.858 541 E CB 1.205 30.895 29.700 -0.016 0.000 0.816 541 E HN 0.932 nan 8.360 nan 0.000 0.475 542 G N 0.093 108.887 108.800 -0.010 0.000 2.323 542 G HA2 0.371 4.331 3.960 0.001 0.000 0.291 542 G HA3 0.371 4.331 3.960 0.001 0.000 0.291 542 G C -1.574 173.320 174.900 -0.010 0.000 1.278 542 G CA -0.836 44.259 45.100 -0.008 0.000 0.860 542 G HN -0.010 nan 8.290 nan 0.000 0.504 543 I N 0.260 120.825 120.570 -0.009 0.000 2.608 543 I HA 0.585 4.756 4.170 0.001 0.000 0.295 543 I C -0.646 175.463 176.117 -0.014 0.000 1.049 543 I CA -0.877 60.418 61.300 -0.008 0.000 1.063 543 I CB 2.399 40.398 38.000 -0.001 0.000 1.248 543 I HN 0.309 nan 8.210 nan 0.000 0.424 544 I N 4.193 124.753 120.570 -0.016 0.000 2.466 544 I HA 0.619 4.790 4.170 0.001 0.000 0.289 544 I C -0.280 175.829 176.117 -0.015 0.000 1.026 544 I CA -0.568 60.718 61.300 -0.023 0.000 1.078 544 I CB 2.033 40.013 38.000 -0.034 0.000 1.249 544 I HN 0.598 nan 8.210 nan 0.000 0.429 545 A N 6.217 129.030 122.820 -0.013 0.000 2.337 545 A HA 0.893 5.213 4.320 0.001 0.000 0.329 545 A C -0.877 176.702 177.584 -0.009 0.000 1.146 545 A CA -0.502 51.530 52.037 -0.007 0.000 0.800 545 A CB 1.560 20.558 19.000 -0.002 0.000 1.220 545 A HN 0.444 nan 8.150 nan 0.000 0.472 546 V N 0.773 120.682 119.914 -0.007 0.000 2.876 546 V HA 0.781 4.901 4.120 0.001 0.000 0.312 546 V C 0.008 176.098 176.094 -0.007 0.000 1.085 546 V CA -0.416 61.880 62.300 -0.008 0.000 0.945 546 V CB 2.197 34.015 31.823 -0.007 0.000 1.017 546 V HN 1.008 nan 8.190 nan 0.000 0.428 547 S N 1.508 117.203 115.700 -0.008 0.000 2.569 547 S HA 0.626 5.096 4.470 0.001 0.000 0.280 547 S C -1.917 172.675 174.600 -0.013 0.000 1.111 547 S CA -0.502 57.691 58.200 -0.011 0.000 0.887 547 S CB 1.869 65.064 63.200 -0.010 0.000 1.095 547 S HN 0.852 nan 8.310 nan 0.000 0.476 548 D N 2.191 122.581 120.400 -0.018 0.000 2.389 548 D HA 0.318 4.959 4.640 0.001 0.000 0.256 548 D C -0.615 175.669 176.300 -0.026 0.000 1.239 548 D CA -0.093 53.895 54.000 -0.020 0.000 0.925 548 D CB 1.168 41.955 40.800 -0.022 0.000 1.145 548 D HN 0.501 nan 8.370 nan 0.000 0.542 549 T N 3.604 118.143 114.554 -0.024 0.000 2.891 549 T HA 0.036 4.387 4.350 0.001 0.000 0.296 549 T C 1.005 175.682 174.700 -0.039 0.000 1.025 549 T CA 0.072 62.155 62.100 -0.028 0.000 1.149 549 T CB 0.191 69.045 68.868 -0.024 0.000 1.007 549 T HN 0.249 nan 8.240 nan 0.000 0.528 550 L N 3.394 124.589 121.223 -0.047 0.000 2.485 550 L HA 0.167 4.508 4.340 0.001 0.000 0.275 550 L C 1.040 177.871 176.870 -0.064 0.000 1.207 550 L CA -0.223 54.578 54.840 -0.065 0.000 0.855 550 L CB 0.101 42.117 42.059 -0.072 0.000 1.114 550 L HN 0.541 nan 8.230 nan 0.000 0.485 551 K N 1.484 121.838 120.400 -0.076 0.000 2.380 551 K HA -0.039 4.282 4.320 0.001 0.000 0.267 551 K C 1.035 177.594 176.600 -0.070 0.000 0.990 551 K CA -0.066 56.180 56.287 -0.068 0.000 0.946 551 K CB 0.566 33.020 32.500 -0.075 0.000 0.937 551 K HN 0.616 nan 8.250 nan 0.000 0.491 552 E N 0.770 120.938 120.200 -0.053 0.000 2.153 552 E HA -0.216 4.135 4.350 0.001 0.000 0.194 552 E C 1.217 177.782 176.600 -0.058 0.000 0.988 552 E CA 1.939 58.310 56.400 -0.049 0.000 0.811 552 E CB -0.174 29.505 29.700 -0.035 0.000 0.746 552 E HN 0.508 nan 8.360 nan 0.000 0.466 553 S N -0.129 115.531 115.700 -0.066 0.000 2.522 553 S HA 0.259 4.729 4.470 0.001 0.000 0.227 553 S C 2.029 176.560 174.600 -0.116 0.000 0.986 553 S CA 0.161 58.318 58.200 -0.073 0.000 0.929 553 S CB -0.033 63.131 63.200 -0.059 0.000 0.769 553 S HN 0.466 nan 8.310 nan 0.000 0.529 554 A N 2.993 125.724 122.820 -0.148 0.000 1.849 554 A HA -0.165 4.155 4.320 0.001 0.000 0.217 554 A C 2.181 179.650 177.584 -0.191 0.000 1.202 554 A CA 2.046 53.946 52.037 -0.227 0.000 0.629 554 A CB -1.014 17.859 19.000 -0.211 0.000 0.834 554 A HN 0.559 nan 8.150 nan 0.000 0.447 555 K N -0.041 120.284 120.400 -0.123 0.000 2.020 555 K HA -0.124 4.197 4.320 0.001 0.000 0.212 555 K C -0.641 175.918 176.600 -0.068 0.000 1.050 555 K CA 1.939 58.174 56.287 -0.087 0.000 0.929 555 K CB -0.866 31.598 32.500 -0.060 0.000 0.714 555 K HN 0.453 nan 8.250 nan 0.000 0.443 556 P HA -0.131 nan 4.420 nan 0.000 0.217 556 P C 0.941 178.222 177.300 -0.032 0.000 1.150 556 P CA 1.823 64.900 63.100 -0.037 0.000 0.832 556 P CB -0.030 31.651 31.700 -0.032 0.000 0.787 557 A N 0.233 123.020 122.820 -0.054 0.000 1.902 557 A HA -0.119 4.201 4.320 0.001 0.000 0.217 557 A C 2.503 180.092 177.584 0.009 0.000 1.181 557 A CA 1.946 53.968 52.037 -0.025 0.000 0.623 557 A CB -1.662 17.299 19.000 -0.065 0.000 0.818 557 A HN 0.067 nan 8.150 nan 0.000 0.443 558 V N -0.208 119.683 119.914 -0.038 0.000 2.295 558 V HA -0.288 3.833 4.120 0.001 0.000 0.246 558 V C 3.295 179.405 176.094 0.027 0.000 1.049 558 V CA 2.653 64.963 62.300 0.017 0.000 1.024 558 V CB -1.516 30.290 31.823 -0.029 0.000 0.648 558 V HN 0.797 nan 8.190 nan 0.000 0.447 559 Q N 0.066 119.869 119.800 0.004 0.000 2.061 559 Q HA -0.326 4.015 4.340 0.001 0.000 0.204 559 Q C 2.103 178.113 176.000 0.017 0.000 0.984 559 Q CA 2.238 58.047 55.803 0.009 0.000 0.846 559 Q CB -0.783 27.954 28.738 -0.001 0.000 0.902 559 Q HN 0.727 nan 8.270 nan 0.000 0.421 560 E N 0.105 120.315 120.200 0.017 0.000 2.058 560 E HA -0.132 4.219 4.350 0.001 0.000 0.194 560 E C 1.867 178.486 176.600 0.032 0.000 0.997 560 E CA 1.267 57.680 56.400 0.022 0.000 0.801 560 E CB -0.266 29.447 29.700 0.021 0.000 0.746 560 E HN 0.461 nan 8.360 nan 0.000 0.450 561 L N 1.001 122.254 121.223 0.051 0.000 2.042 561 L HA -0.181 4.160 4.340 0.001 0.000 0.210 561 L C 2.188 179.083 176.870 0.041 0.000 1.076 561 L CA 1.879 56.752 54.840 0.056 0.000 0.749 561 L CB -1.123 40.993 42.059 0.096 0.000 0.893 561 L HN 0.226 nan 8.230 nan 0.000 0.432 562 K N -0.844 119.581 120.400 0.041 0.000 2.057 562 K HA -0.130 4.190 4.320 0.001 0.000 0.206 562 K C 1.415 178.028 176.600 0.022 0.000 1.050 562 K CA 0.362 56.668 56.287 0.031 0.000 0.935 562 K CB -0.027 32.490 32.500 0.029 0.000 0.715 562 K HN 0.228 nan 8.250 nan 0.000 0.439 566 I N 1.390 121.970 120.570 0.016 0.000 2.428 566 I HA 0.324 4.495 4.170 0.001 0.000 0.296 566 I C 0.132 176.261 176.117 0.021 0.000 0.985 566 I CA -0.685 60.624 61.300 0.014 0.000 1.260 566 I CB 1.654 39.660 38.000 0.010 0.000 1.389 566 I HN -0.162 nan 8.210 nan 0.000 0.484 567 K N 4.609 125.020 120.400 0.018 0.000 2.297 567 K HA 0.403 4.724 4.320 0.001 0.000 0.286 567 K C -0.944 175.674 176.600 0.031 0.000 1.053 567 K CA -0.383 55.919 56.287 0.026 0.000 0.940 567 K CB 1.267 33.781 32.500 0.023 0.000 1.019 567 K HN 0.300 nan 8.250 nan 0.000 0.475 568 V N 2.147 122.094 119.914 0.054 0.000 2.483 568 V HA 0.601 4.721 4.120 0.001 0.000 0.295 568 V C 0.572 176.722 176.094 0.093 0.000 1.035 568 V CA -0.685 61.669 62.300 0.090 0.000 0.896 568 V CB 1.572 33.483 31.823 0.147 0.000 0.986 568 V HN 0.986 nan 8.190 nan 0.000 0.447 572 T N 2.224 116.730 114.554 -0.080 0.000 2.843 572 T HA 0.563 4.914 4.350 0.001 0.000 0.302 572 T C 0.517 175.139 174.700 -0.130 0.000 1.232 572 T CA 0.258 62.301 62.100 -0.095 0.000 1.009 572 T CB 1.848 70.646 68.868 -0.117 0.000 1.254 572 T HN 0.775 nan 8.240 nan 0.000 0.504 573 G N 1.047 109.786 108.800 -0.101 0.000 2.939 573 G HA2 0.199 4.159 3.960 0.001 0.000 0.210 573 G HA3 0.199 4.159 3.960 0.001 0.000 0.210 573 G C 0.076 174.906 174.900 -0.118 0.000 1.160 573 G CA -0.135 44.905 45.100 -0.100 0.000 0.770 573 G HN 0.671 nan 8.290 nan 0.000 0.543 574 D N 1.039 121.360 120.400 -0.132 0.000 2.368 574 D HA 0.130 4.771 4.640 0.001 0.000 0.240 574 D C 0.789 176.986 176.300 -0.172 0.000 1.169 574 D CA -0.196 53.732 54.000 -0.120 0.000 0.906 574 D CB 0.535 41.274 40.800 -0.102 0.000 1.187 574 D HN 0.441 nan 8.370 nan 0.000 0.435 575 N N -0.396 118.248 118.700 -0.093 0.000 2.374 575 N HA -0.091 4.650 4.740 0.001 0.000 0.241 575 N C 0.462 175.922 175.510 -0.082 0.000 1.262 575 N CA -0.254 52.765 53.050 -0.053 0.000 0.880 575 N CB 0.387 38.890 38.487 0.027 0.000 1.105 575 N HN 0.502 nan 8.380 nan 0.000 0.438 576 W N 0.137 121.447 121.300 0.017 0.000 2.338 576 W HA -0.046 4.614 4.660 0.001 0.000 0.304 576 W C 2.440 178.967 176.519 0.013 0.000 1.212 576 W CA 0.737 58.091 57.345 0.016 0.000 1.264 576 W CB -0.095 29.374 29.460 0.016 0.000 1.142 576 W HN 0.551 nan 8.180 nan 0.000 0.512 577 R N -0.451 120.188 120.500 0.232 0.000 2.081 577 R HA -0.162 4.179 4.340 0.001 0.000 0.235 577 R C 2.465 178.816 176.300 0.086 0.000 1.131 577 R CA 1.684 57.869 56.100 0.143 0.000 0.960 577 R CB -0.874 29.488 30.300 0.102 0.000 0.856 577 R HN 0.080 nan 8.270 nan 0.000 0.436 578 S N 0.180 115.909 115.700 0.050 0.000 2.355 578 S HA -0.113 4.358 4.470 0.001 0.000 0.222 578 S C 2.050 176.653 174.600 0.004 0.000 1.031 578 S CA 1.167 59.376 58.200 0.016 0.000 0.993 578 S CB -0.118 63.078 63.200 -0.005 0.000 0.859 578 S HN 0.431 nan 8.310 nan 0.000 0.453 579 A N 0.876 123.683 122.820 -0.022 0.000 1.917 579 A HA -0.141 4.180 4.320 0.001 0.000 0.219 579 A C 2.017 179.616 177.584 0.024 0.000 1.182 579 A CA 2.129 54.138 52.037 -0.048 0.000 0.633 579 A CB -0.962 17.933 19.000 -0.175 0.000 0.819 579 A HN 0.595 nan 8.150 nan 0.000 0.448 580 E N -0.299 119.955 120.200 0.089 0.000 2.072 580 E HA -0.018 4.333 4.350 0.001 0.000 0.191 580 E C 2.170 178.807 176.600 0.062 0.000 0.985 580 E CA 1.318 57.784 56.400 0.110 0.000 0.801 580 E CB -0.394 29.396 29.700 0.149 0.000 0.750 580 E HN 0.540 nan 8.360 nan 0.000 0.452 581 A N 0.583 123.430 122.820 0.046 0.000 1.898 581 A HA -0.147 4.174 4.320 0.001 0.000 0.216 581 A C 2.102 179.695 177.584 0.014 0.000 1.181 581 A CA 1.156 53.209 52.037 0.028 0.000 0.620 581 A CB -0.491 18.522 19.000 0.021 0.000 0.819 581 A HN 0.234 nan 8.150 nan 0.000 0.442 582 I N -0.125 120.449 120.570 0.006 0.000 2.226 582 I HA -0.167 4.003 4.170 0.001 0.000 0.245 582 I C 2.742 178.857 176.117 -0.004 0.000 1.100 582 I CA 1.855 63.150 61.300 -0.009 0.000 1.374 582 I CB -1.252 36.734 38.000 -0.023 0.000 1.057 582 I HN 0.427 nan 8.210 nan 0.000 0.413 583 S N 0.751 116.460 115.700 0.014 0.000 2.383 583 S HA -0.186 4.285 4.470 0.001 0.000 0.229 583 S C 2.167 176.780 174.600 0.021 0.000 1.030 583 S CA 1.237 59.451 58.200 0.025 0.000 1.002 583 S CB -0.090 63.142 63.200 0.053 0.000 0.829 583 S HN 0.380 nan 8.310 nan 0.000 0.467 584 R N 0.435 120.949 120.500 0.022 0.000 2.092 584 R HA 0.001 4.342 4.340 0.001 0.000 0.231 584 R C 2.440 178.743 176.300 0.006 0.000 1.119 584 R CA 1.483 57.593 56.100 0.017 0.000 0.970 584 R CB -0.317 29.995 30.300 0.019 0.000 0.864 584 R HN 0.578 nan 8.270 nan 0.000 0.440 585 E N 0.683 120.882 120.200 -0.001 0.000 2.077 585 E HA -0.155 4.195 4.350 0.001 0.000 0.193 585 E C 1.792 178.381 176.600 -0.019 0.000 0.989 585 E CA 1.037 57.430 56.400 -0.011 0.000 0.800 585 E CB 0.022 29.711 29.700 -0.018 0.000 0.746 585 E HN 0.286 nan 8.360 nan 0.000 0.452 586 L N 0.186 121.396 121.223 -0.022 0.000 2.558 586 L HA 0.060 4.401 4.340 0.001 0.000 0.225 586 L C 0.728 177.591 176.870 -0.011 0.000 1.128 586 L CA 0.008 54.829 54.840 -0.031 0.000 0.868 586 L CB -0.333 41.697 42.059 -0.048 0.000 1.006 586 L HN 0.272 nan 8.230 nan 0.000 0.454 587 N N 0.667 119.368 118.700 0.001 0.000 2.758 587 N HA -0.182 4.559 4.740 0.001 0.000 0.248 587 N C -0.264 175.259 175.510 0.022 0.000 1.076 587 N CA -0.339 52.718 53.050 0.011 0.000 0.696 587 N CB -0.387 38.104 38.487 0.007 0.000 0.979 587 N HN 0.034 nan 8.380 nan 0.000 0.550 588 L N 1.086 122.326 121.223 0.028 0.000 2.467 588 L HA 0.086 4.426 4.340 0.001 0.000 0.270 588 L C 1.527 178.426 176.870 0.049 0.000 1.205 588 L CA 0.711 55.577 54.840 0.044 0.000 0.828 588 L CB 0.760 42.848 42.059 0.048 0.000 1.101 588 L HN 0.169 nan 8.230 nan 0.000 0.479 589 D N 1.561 121.994 120.400 0.055 0.000 2.301 589 D HA 0.177 4.817 4.640 0.001 0.000 0.206 589 D C 0.027 176.363 176.300 0.061 0.000 0.979 589 D CA 0.844 54.874 54.000 0.051 0.000 0.874 589 D CB 0.515 41.342 40.800 0.045 0.000 0.968 589 D HN 0.232 nan 8.370 nan 0.000 0.510 590 L N 0.295 121.560 121.223 0.071 0.000 2.445 590 L HA 0.492 4.833 4.340 0.001 0.000 0.262 590 L C -1.168 175.760 176.870 0.096 0.000 0.974 590 L CA -0.880 54.012 54.840 0.086 0.000 0.822 590 L CB 3.278 45.383 42.059 0.077 0.000 1.339 590 L HN -0.385 nan 8.230 nan 0.000 0.409 591 V N 3.374 123.367 119.914 0.132 0.000 2.569 591 V HA 0.468 4.589 4.120 0.001 0.000 0.301 591 V C -0.431 175.747 176.094 0.140 0.000 1.044 591 V CA -0.281 62.087 62.300 0.113 0.000 0.874 591 V CB 2.121 34.032 31.823 0.146 0.000 1.002 591 V HN 0.534 nan 8.190 nan 0.000 0.424 592 I N 4.393 124.963 120.570 0.000 0.000 2.428 592 I HA 0.696 4.867 4.170 0.001 0.000 0.279 592 I C 0.575 176.482 176.117 -0.348 0.000 1.040 592 I CA -0.232 61.048 61.300 -0.034 0.000 1.171 592 I CB 1.416 39.448 38.000 0.053 0.000 1.312 592 I HN 0.736 nan 8.210 nan 0.000 0.470 593 A N 4.032 126.237 122.820 -1.025 0.000 2.247 593 A HA 0.547 4.867 4.320 0.001 0.000 0.313 593 A C 0.614 177.745 177.584 -0.756 0.000 1.109 593 A CA -0.339 51.028 52.037 -1.117 0.000 0.890 593 A CB 0.351 18.308 19.000 -1.738 0.000 1.239 593 A HN 0.767 nan 8.150 nan 0.000 0.506 594 E N -1.758 118.117 120.200 -0.542 0.000 2.328 594 E HA -0.148 4.203 4.350 0.001 0.000 0.233 594 E C -0.839 175.705 176.600 -0.094 0.000 1.219 594 E CA 0.511 56.774 56.400 -0.229 0.000 0.717 594 E CB -1.441 28.190 29.700 -0.116 0.000 1.210 594 E HN 0.346 nan 8.360 nan 0.000 0.381 595 V N 1.744 121.596 119.914 -0.104 0.000 2.350 595 V HA 0.244 4.365 4.120 0.001 0.000 0.276 595 V C 0.722 176.802 176.094 -0.023 0.000 1.028 595 V CA -0.481 61.799 62.300 -0.035 0.000 0.860 595 V CB 1.142 32.949 31.823 -0.026 0.000 0.990 595 V HN 0.185 nan 8.190 nan 0.000 0.453 596 L N 7.847 129.071 121.223 0.002 0.000 2.467 596 L HA 0.206 4.547 4.340 0.001 0.000 0.270 596 L C -0.641 176.221 176.870 -0.014 0.000 1.205 596 L CA -1.295 53.546 54.840 0.001 0.000 0.828 596 L CB 0.603 42.686 42.059 0.041 0.000 1.101 596 L HN 0.420 nan 8.230 nan 0.000 0.479 597 P HA -0.241 nan 4.420 nan 0.000 0.216 597 P C 1.216 178.448 177.300 -0.113 0.000 1.153 597 P CA 1.651 64.682 63.100 -0.114 0.000 0.858 597 P CB -0.067 31.515 31.700 -0.197 0.000 0.789 598 H N 0.333 119.388 119.070 -0.025 0.000 2.518 598 H HA -0.068 4.488 4.556 0.001 0.000 0.289 598 H C 2.011 177.322 175.328 -0.029 0.000 1.051 598 H CA 1.380 57.412 56.048 -0.026 0.000 1.280 598 H CB -0.149 29.602 29.762 -0.017 0.000 1.380 598 H HN 0.481 nan 8.280 nan 0.000 0.566 599 Q N 0.055 119.904 119.800 0.082 0.000 2.319 599 Q HA 0.078 4.419 4.340 0.001 0.000 0.209 599 Q C 1.490 177.495 176.000 0.008 0.000 0.884 599 Q CA -0.120 55.709 55.803 0.044 0.000 0.938 599 Q CB 0.307 29.073 28.738 0.048 0.000 1.098 599 Q HN 0.191 nan 8.270 nan 0.000 0.517 600 K N 1.339 121.731 120.400 -0.012 0.000 2.032 600 K HA -0.155 4.165 4.320 0.001 0.000 0.209 600 K C 2.288 178.826 176.600 -0.102 0.000 1.048 600 K CA 1.627 57.896 56.287 -0.031 0.000 0.927 600 K CB -0.185 32.297 32.500 -0.029 0.000 0.712 600 K HN 0.125 nan 8.250 nan 0.000 0.441 601 S N 1.067 116.685 115.700 -0.138 0.000 2.374 601 S HA -0.234 4.236 4.470 0.001 0.000 0.227 601 S C 2.029 176.574 174.600 -0.091 0.000 1.037 601 S CA 1.861 59.963 58.200 -0.162 0.000 1.024 601 S CB -0.189 62.942 63.200 -0.115 0.000 0.861 601 S HN 0.292 nan 8.310 nan 0.000 0.456 602 E N 1.019 121.193 120.200 -0.043 0.000 2.150 602 E HA -0.081 4.270 4.350 0.001 0.000 0.193 602 E C 1.998 178.596 176.600 -0.004 0.000 0.985 602 E CA 1.247 57.637 56.400 -0.017 0.000 0.814 602 E CB -0.333 29.368 29.700 0.002 0.000 0.752 602 E HN 0.422 nan 8.360 nan 0.000 0.466 603 E N -0.107 120.095 120.200 0.004 0.000 2.106 603 E HA -0.094 4.257 4.350 0.001 0.000 0.192 603 E C 2.175 178.792 176.600 0.028 0.000 0.984 603 E CA 0.870 57.289 56.400 0.032 0.000 0.806 603 E CB -0.264 29.468 29.700 0.053 0.000 0.750 603 E HN 0.204 nan 8.360 nan 0.000 0.458 604 V N 1.411 121.321 119.914 -0.007 0.000 2.295 604 V HA -0.248 3.873 4.120 0.001 0.000 0.246 604 V C 2.531 178.622 176.094 -0.005 0.000 1.049 604 V CA 1.868 64.164 62.300 -0.006 0.000 1.024 604 V CB -0.400 31.362 31.823 -0.102 0.000 0.648 604 V HN 0.213 nan 8.190 nan 0.000 0.447 605 K N 0.196 120.583 120.400 -0.021 0.000 2.063 605 K HA -0.246 4.074 4.320 0.001 0.000 0.208 605 K C 2.191 178.793 176.600 0.003 0.000 1.048 605 K CA 1.732 58.011 56.287 -0.013 0.000 0.928 605 K CB -0.129 32.361 32.500 -0.017 0.000 0.713 605 K HN 0.435 nan 8.250 nan 0.000 0.442 606 K N 0.351 120.758 120.400 0.012 0.000 2.103 606 K HA -0.139 4.182 4.320 0.001 0.000 0.207 606 K C 2.069 178.685 176.600 0.026 0.000 1.048 606 K CA 1.307 57.606 56.287 0.021 0.000 0.930 606 K CB -0.117 32.402 32.500 0.032 0.000 0.716 606 K HN 0.175 nan 8.250 nan 0.000 0.444 607 L N 1.142 122.383 121.223 0.031 0.000 2.217 607 L HA -0.145 4.195 4.340 0.001 0.000 0.211 607 L C 1.906 178.791 176.870 0.024 0.000 1.107 607 L CA 0.947 55.808 54.840 0.035 0.000 0.783 607 L CB -0.176 41.911 42.059 0.047 0.000 0.919 607 L HN 0.211 nan 8.230 nan 0.000 0.442 608 Q N -0.372 119.438 119.800 0.017 0.000 2.515 608 Q HA -0.010 4.330 4.340 0.001 0.000 0.214 608 Q C 1.876 177.881 176.000 0.009 0.000 0.971 608 Q CA 0.588 56.398 55.803 0.011 0.000 0.952 608 Q CB 0.053 28.794 28.738 0.004 0.000 0.999 608 Q HN 0.481 nan 8.270 nan 0.000 0.524 609 A N 0.405 123.232 122.820 0.012 0.000 2.178 609 A HA 0.005 4.326 4.320 0.001 0.000 0.211 609 A C 1.671 179.262 177.584 0.011 0.000 1.157 609 A CA 0.565 52.609 52.037 0.011 0.000 0.780 609 A CB 0.419 19.426 19.000 0.012 0.000 0.828 609 A HN -0.019 nan 8.150 nan 0.000 0.476 610 K N -0.974 119.434 120.400 0.014 0.000 2.538 610 K HA 0.295 4.616 4.320 0.001 0.000 0.215 610 K C -0.447 176.160 176.600 0.012 0.000 1.345 610 K CA 0.468 56.763 56.287 0.013 0.000 0.985 610 K CB 0.963 33.472 32.500 0.016 0.000 1.116 610 K HN 0.464 nan 8.250 nan 0.000 0.582 611 E N -0.464 119.744 120.200 0.013 0.000 2.458 611 E HA 0.335 4.685 4.350 0.001 0.000 0.278 611 E C -1.359 175.246 176.600 0.009 0.000 1.004 611 E CA -0.711 55.695 56.400 0.011 0.000 0.823 611 E CB 2.588 32.295 29.700 0.012 0.000 1.396 611 E HN -0.282 nan 8.360 nan 0.000 0.463 612 V N 1.898 121.815 119.914 0.005 0.000 2.385 612 V HA 0.244 4.364 4.120 0.001 0.000 0.269 612 V C -0.528 175.568 176.094 0.003 0.000 1.043 612 V CA -0.513 61.789 62.300 0.004 0.000 0.906 612 V CB 0.848 32.671 31.823 0.001 0.000 0.995 612 V HN 0.362 nan 8.190 nan 0.000 0.467 613 V N 4.834 124.754 119.914 0.009 0.000 2.407 613 V HA 0.669 4.789 4.120 0.001 0.000 0.278 613 V C 0.539 176.643 176.094 0.017 0.000 1.037 613 V CA -0.452 61.857 62.300 0.015 0.000 0.900 613 V CB 1.538 33.384 31.823 0.038 0.000 0.983 613 V HN 0.934 nan 8.190 nan 0.000 0.459 614 A N 5.410 128.223 122.820 -0.012 0.000 2.260 614 A HA 0.734 5.054 4.320 0.001 0.000 0.314 614 A C -0.975 176.589 177.584 -0.033 0.000 1.257 614 A CA -0.347 51.672 52.037 -0.029 0.000 0.871 614 A CB 0.331 19.280 19.000 -0.084 0.000 1.166 614 A HN 0.731 nan 8.150 nan 0.000 0.522 615 F N 3.603 123.478 119.950 -0.124 0.000 2.415 615 F HA 0.573 5.101 4.527 0.002 0.000 0.348 615 F C -0.530 175.183 175.800 -0.145 0.000 1.119 615 F CA -0.496 57.424 58.000 -0.133 0.000 1.069 615 F CB 1.656 40.610 39.000 -0.077 0.000 1.124 615 F HN 0.285 nan 8.300 nan 0.000 0.472 616 V N 6.675 126.153 119.914 -0.726 0.000 2.313 616 V HA 0.743 4.863 4.120 0.001 0.000 0.278 616 V C 0.245 176.052 176.094 -0.478 0.000 1.017 616 V CA -0.132 61.890 62.300 -0.463 0.000 0.823 616 V CB 0.456 31.975 31.823 -0.507 0.000 1.010 616 V HN 1.000 nan 8.190 nan 0.000 0.443 617 G N 2.874 111.580 108.800 -0.158 0.000 3.135 617 G HA2 0.417 4.378 3.960 0.001 0.000 0.278 617 G HA3 0.417 4.378 3.960 0.001 0.000 0.278 617 G C 0.078 175.008 174.900 0.052 0.000 1.302 617 G CA 0.129 45.218 45.100 -0.018 0.000 0.880 617 G HN 0.553 nan 8.290 nan 0.000 0.574 618 D N -0.979 119.464 120.400 0.073 0.000 2.339 618 D HA 0.180 4.821 4.640 0.001 0.000 0.217 618 D C 1.572 177.901 176.300 0.050 0.000 1.050 618 D CA 1.056 55.085 54.000 0.048 0.000 0.856 618 D CB 0.468 41.288 40.800 0.034 0.000 0.922 618 D HN 1.238 nan 8.370 nan 0.000 0.518 619 G N 1.387 110.230 108.800 0.072 0.000 2.458 619 G HA2 -0.348 3.613 3.960 0.001 0.000 0.237 619 G HA3 -0.348 3.613 3.960 0.001 0.000 0.237 619 G C 1.013 175.935 174.900 0.037 0.000 1.113 619 G CA 0.570 45.703 45.100 0.054 0.000 0.655 619 G HN 0.345 nan 8.290 nan 0.000 0.513 620 I N 0.546 121.134 120.570 0.029 0.000 2.522 620 I HA 0.116 4.286 4.170 0.001 0.000 0.240 620 I C 2.013 178.132 176.117 0.003 0.000 1.078 620 I CA 1.451 62.758 61.300 0.013 0.000 1.422 620 I CB -1.568 36.436 38.000 0.007 0.000 1.188 620 I HN 0.298 nan 8.210 nan 0.000 0.442 621 N N 1.054 119.755 118.700 0.002 0.000 2.398 621 N HA -0.077 4.664 4.740 0.001 0.000 0.188 621 N C -0.043 175.449 175.510 -0.029 0.000 1.122 621 N CA 0.446 53.482 53.050 -0.024 0.000 0.866 621 N CB 0.322 38.790 38.487 -0.032 0.000 0.970 621 N HN 0.490 nan 8.380 nan 0.000 0.462 622 D N -0.979 119.424 120.400 0.005 0.000 2.636 622 D HA 0.156 4.796 4.640 0.001 0.000 0.270 622 D C 1.035 177.329 176.300 -0.010 0.000 1.430 622 D CA -0.340 53.670 54.000 0.017 0.000 0.796 622 D CB -0.336 40.547 40.800 0.138 0.000 1.117 622 D HN -0.057 nan 8.370 nan 0.000 0.480 623 A N 2.202 125.012 122.820 -0.017 0.000 1.892 623 A HA -0.094 4.226 4.320 0.001 0.000 0.218 623 A C 0.014 177.555 177.584 -0.072 0.000 1.188 623 A CA 1.691 53.714 52.037 -0.023 0.000 0.631 623 A CB -1.569 17.422 19.000 -0.015 0.000 0.822 623 A HN 0.358 nan 8.150 nan 0.000 0.447 624 P HA -0.128 nan 4.420 nan 0.000 0.219 624 P C 1.463 178.639 177.300 -0.206 0.000 1.146 624 P CA 1.820 64.853 63.100 -0.111 0.000 0.808 624 P CB -0.135 31.520 31.700 -0.075 0.000 0.779 625 A N -0.378 122.229 122.820 -0.355 0.000 1.929 625 A HA -0.092 4.229 4.320 0.001 0.000 0.216 625 A C 2.235 179.435 177.584 -0.640 0.000 1.176 625 A CA 1.111 52.713 52.037 -0.724 0.000 0.628 625 A CB -1.455 16.667 19.000 -1.463 0.000 0.816 625 A HN 0.085 nan 8.150 nan 0.000 0.444 626 L N -0.307 120.714 121.223 -0.336 0.000 2.046 626 L HA -0.132 4.209 4.340 0.001 0.000 0.208 626 L C 2.989 179.823 176.870 -0.059 0.000 1.077 626 L CA 1.832 56.641 54.840 -0.051 0.000 0.747 626 L CB -0.638 41.461 42.059 0.066 0.000 0.896 626 L HN 0.381 nan 8.230 nan 0.000 0.432 627 A N -1.146 121.627 122.820 -0.079 0.000 1.902 627 A HA -0.266 4.054 4.320 0.001 0.000 0.217 627 A C 2.263 179.809 177.584 -0.063 0.000 1.181 627 A CA 1.730 53.734 52.037 -0.054 0.000 0.623 627 A CB -0.558 18.412 19.000 -0.049 0.000 0.818 627 A HN 0.434 nan 8.150 nan 0.000 0.443 628 Q N 0.424 120.161 119.800 -0.104 0.000 2.084 628 Q HA 0.118 4.459 4.340 0.001 0.000 0.202 628 Q C 1.191 177.150 176.000 -0.070 0.000 0.978 628 Q CA 1.177 56.924 55.803 -0.093 0.000 0.844 628 Q CB -0.760 27.900 28.738 -0.130 0.000 0.898 628 Q HN 0.617 nan 8.270 nan 0.000 0.426 629 A N 0.591 123.365 122.820 -0.077 0.000 2.433 629 A HA -0.045 4.276 4.320 0.001 0.000 0.250 629 A C 0.723 178.306 177.584 -0.002 0.000 1.113 629 A CA 0.492 52.520 52.037 -0.015 0.000 0.794 629 A CB -0.117 18.917 19.000 0.056 0.000 1.067 629 A HN 0.491 nan 8.150 nan 0.000 0.510 630 D N -1.406 119.000 120.400 0.009 0.000 2.194 630 D HA 0.039 4.679 4.640 0.001 0.000 0.204 630 D C -0.114 176.190 176.300 0.007 0.000 0.964 630 D CA 1.237 55.239 54.000 0.004 0.000 0.846 630 D CB 0.085 40.888 40.800 0.004 0.000 0.962 630 D HN 0.235 nan 8.370 nan 0.000 0.490 631 L N 0.492 121.724 121.223 0.015 0.000 2.446 631 L HA 0.484 4.824 4.340 0.001 0.000 0.268 631 L C -0.525 176.367 176.870 0.036 0.000 0.975 631 L CA -0.512 54.337 54.840 0.014 0.000 0.848 631 L CB 1.928 43.987 42.059 0.000 0.000 1.225 631 L HN -0.156 nan 8.230 nan 0.000 0.410 632 G N 6.094 114.919 108.800 0.042 0.000 2.319 632 G HA2 0.591 4.551 3.960 0.001 0.000 0.308 632 G HA3 0.591 4.551 3.960 0.001 0.000 0.308 632 G C -0.704 174.230 174.900 0.056 0.000 1.117 632 G CA -0.336 44.812 45.100 0.079 0.000 0.903 632 G HN 0.569 nan 8.290 nan 0.000 0.436 633 I N 2.213 122.816 120.570 0.055 0.000 2.382 633 I HA 0.454 4.624 4.170 0.001 0.000 0.286 633 I C 0.432 176.569 176.117 0.033 0.000 1.002 633 I CA -0.752 60.560 61.300 0.019 0.000 1.135 633 I CB 1.970 39.954 38.000 -0.025 0.000 1.288 633 I HN 0.518 nan 8.210 nan 0.000 0.448 634 A N 6.544 129.386 122.820 0.037 0.000 2.306 634 A HA 0.834 5.155 4.320 0.001 0.000 0.314 634 A C -0.540 177.061 177.584 0.029 0.000 1.164 634 A CA -0.430 51.632 52.037 0.041 0.000 0.822 634 A CB 1.231 20.256 19.000 0.041 0.000 1.130 634 A HN 0.468 nan 8.150 nan 0.000 0.496 635 V N 1.234 121.166 119.914 0.030 0.000 2.914 635 V HA 0.810 4.931 4.120 0.001 0.000 0.314 635 V C 0.819 176.926 176.094 0.021 0.000 1.084 635 V CA 0.570 62.887 62.300 0.027 0.000 0.963 635 V CB 1.383 33.228 31.823 0.037 0.000 1.025 635 V HN 2.193 nan 8.190 nan 0.000 0.432 646 G N 0.625 109.435 108.800 0.016 0.000 2.632 646 G HA2 0.439 4.400 3.960 0.001 0.000 0.292 646 G HA3 0.439 4.400 3.960 0.001 0.000 0.292 646 G C -0.749 174.161 174.900 0.016 0.000 1.465 646 G CA 0.058 45.171 45.100 0.022 0.000 0.824 646 G HN 0.035 nan 8.290 nan 0.000 0.509 647 D N -0.360 120.050 120.400 0.016 0.000 2.106 647 D HA -0.105 4.536 4.640 0.001 0.000 0.191 647 D C 0.998 177.305 176.300 0.011 0.000 0.997 647 D CA 1.516 55.523 54.000 0.011 0.000 0.834 647 D CB 0.226 41.032 40.800 0.011 0.000 0.956 647 D HN 0.325 nan 8.370 nan 0.000 0.448 648 I N 0.735 121.313 120.570 0.013 0.000 2.465 648 I HA 0.231 4.401 4.170 0.001 0.000 0.291 648 I C -0.742 175.384 176.117 0.015 0.000 1.014 648 I CA -0.720 60.587 61.300 0.011 0.000 1.093 648 I CB 2.798 40.802 38.000 0.007 0.000 1.267 648 I HN -0.343 nan 8.210 nan 0.000 0.431 649 V N 7.190 127.112 119.914 0.013 0.000 2.531 649 V HA 0.463 4.584 4.120 0.001 0.000 0.301 649 V C -0.307 175.795 176.094 0.013 0.000 1.034 649 V CA -0.509 61.800 62.300 0.015 0.000 0.865 649 V CB 2.121 33.953 31.823 0.014 0.000 0.995 649 V HN 0.476 nan 8.190 nan 0.000 0.424 650 L N 5.544 126.776 121.223 0.015 0.000 2.325 650 L HA 0.502 4.843 4.340 0.001 0.000 0.281 650 L C 1.328 178.206 176.870 0.013 0.000 1.004 650 L CA -0.507 54.342 54.840 0.014 0.000 0.823 650 L CB 1.805 43.875 42.059 0.018 0.000 1.236 650 L HN 0.796 nan 8.230 nan 0.000 0.415 651 I N -0.372 120.204 120.570 0.010 0.000 2.493 651 I HA -0.045 4.126 4.170 0.001 0.000 0.254 651 I C 1.037 177.158 176.117 0.008 0.000 1.160 651 I CA 0.581 61.887 61.300 0.009 0.000 1.445 651 I CB -0.179 37.825 38.000 0.007 0.000 1.086 651 I HN 0.563 nan 8.210 nan 0.000 0.433 652 R N 2.319 122.824 120.500 0.008 0.000 2.560 652 R HA 0.091 4.431 4.340 0.001 0.000 0.270 652 R C 0.853 177.156 176.300 0.006 0.000 1.074 652 R CA 0.249 56.352 56.100 0.005 0.000 1.140 652 R CB 0.436 30.738 30.300 0.004 0.000 1.073 652 R HN 0.368 nan 8.270 nan 0.000 0.527 653 D N -0.303 120.098 120.400 0.001 0.000 2.350 653 D HA -0.104 4.537 4.640 0.001 0.000 0.213 653 D C -0.324 175.972 176.300 -0.007 0.000 1.031 653 D CA 0.126 54.125 54.000 -0.002 0.000 0.861 653 D CB 0.118 40.913 40.800 -0.008 0.000 0.926 653 D HN 0.315 nan 8.370 nan 0.000 0.520 654 D N 1.535 121.931 120.400 -0.005 0.000 2.363 654 D HA -0.001 4.640 4.640 0.001 0.000 0.263 654 D C 1.620 177.919 176.300 -0.001 0.000 1.258 654 D CA -0.194 53.800 54.000 -0.010 0.000 0.907 654 D CB 0.922 41.718 40.800 -0.007 0.000 1.107 654 D HN 0.141 nan 8.370 nan 0.000 0.495 655 L N 3.891 125.106 121.223 -0.013 0.000 2.450 655 L HA -0.119 4.222 4.340 0.001 0.000 0.224 655 L C 2.394 179.280 176.870 0.027 0.000 1.149 655 L CA 0.552 55.397 54.840 0.008 0.000 0.816 655 L CB -0.204 41.814 42.059 -0.068 0.000 0.932 655 L HN 0.296 nan 8.230 nan 0.000 0.449 656 R N 0.070 120.574 120.500 0.008 0.000 2.115 656 R HA -0.129 4.212 4.340 0.001 0.000 0.230 656 R C 1.557 177.871 176.300 0.022 0.000 1.111 656 R CA 1.240 57.348 56.100 0.013 0.000 0.976 656 R CB -0.258 30.043 30.300 0.002 0.000 0.870 656 R HN 0.348 nan 8.270 nan 0.000 0.445 657 D N 0.089 120.502 120.400 0.021 0.000 2.219 657 D HA -0.092 4.548 4.640 0.001 0.000 0.205 657 D C 1.847 178.165 176.300 0.031 0.000 0.970 657 D CA 0.733 54.745 54.000 0.021 0.000 0.851 657 D CB 0.006 40.816 40.800 0.017 0.000 0.943 657 D HN -0.020 nan 8.370 nan 0.000 0.488 658 V N 0.300 120.244 119.914 0.050 0.000 2.379 658 V HA -0.165 3.956 4.120 0.001 0.000 0.245 658 V C 2.469 178.595 176.094 0.054 0.000 1.044 658 V CA 0.937 63.273 62.300 0.061 0.000 1.036 658 V CB -0.284 31.613 31.823 0.123 0.000 0.664 658 V HN 0.081 nan 8.190 nan 0.000 0.453 659 V N 0.392 120.346 119.914 0.067 0.000 2.626 659 V HA -0.192 3.928 4.120 0.001 0.000 0.252 659 V C 2.572 178.684 176.094 0.030 0.000 1.067 659 V CA 1.744 64.076 62.300 0.054 0.000 1.081 659 V CB -1.047 30.809 31.823 0.055 0.000 0.686 659 V HN 0.542 nan 8.190 nan 0.000 0.468 660 A N 0.103 122.938 122.820 0.025 0.000 1.898 660 A HA 0.062 4.383 4.320 0.001 0.000 0.214 660 A C 2.457 180.049 177.584 0.013 0.000 1.183 660 A CA 1.565 53.612 52.037 0.016 0.000 0.622 660 A CB -0.702 18.307 19.000 0.014 0.000 0.824 660 A HN 0.513 nan 8.150 nan 0.000 0.444 661 A N 0.081 122.909 122.820 0.014 0.000 1.892 661 A HA -0.148 4.172 4.320 0.001 0.000 0.218 661 A C 1.965 179.553 177.584 0.006 0.000 1.188 661 A CA 1.934 53.977 52.037 0.009 0.000 0.631 661 A CB -0.647 18.358 19.000 0.009 0.000 0.822 661 A HN 0.406 nan 8.150 nan 0.000 0.447 662 I N 0.180 120.753 120.570 0.005 0.000 2.286 662 I HA -0.093 4.077 4.170 0.001 0.000 0.248 662 I C 2.262 178.381 176.117 0.004 0.000 1.115 662 I CA 1.257 62.557 61.300 0.001 0.000 1.392 662 I CB -1.050 36.948 38.000 -0.002 0.000 1.065 662 I HN 0.563 nan 8.210 nan 0.000 0.418 663 Q N 0.000 119.805 119.800 0.008 0.000 2.315 663 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 663 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 663 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 663 Q HN 0.000 nan 8.270 nan 0.000 0.481