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 2wmk_1_A DATA FIRST_RESID 422 DATA SEQUENCE VDKRREINNE HPLLMMPLYA NGEEFNQGKY TFWGGDTLTG KWENIPDDLK DATA SEQUENCE PYTVIQLHPD DLPKRDGAAR DFYEHMLEEA AKYVNPKTGK NEPIPVILTV DATA SEQUENCE YTAGNMPYYT SAHWLSTSWI DKMYQKYPNL HGIFSTANYW IWANDIENKA DATA SEQUENCE ADYLKVSAKN GGYFIWAEQN NGSAIEKAFG KNGKIAFQKS VDKYWKNLIF DATA SEQUENCE MFKNTPAAEG NDSTTESYMK GLWLSNHTYQ WGGLMDTWKW YETGKWKLFA DATA SEQUENCE SGNIGKSQGD RQWLTEPESM LGEEALGVYL NGGVVYNFEH PAYTYGVNNK DATA SEQUENCE ESLLFSEVIK EFFRYVIAHP APSKEKVLED TKVFIHGDYS NKGNGKFFVN DATA SEQUENCE VNTDREQTPL YMTGRYNVIP AIPGVLKTDX XXXXXXXXXX XIQIKEITSP DATA SEQUENCE EFSSTQARKE YLNKLYPMNY EGDIFAQKLD NRWFVYNYKV NENVKQTGKL DATA SEQUENCE KFNSLEMNVE FEPHTYGIFE RISNGLKVNL NNFRTNKDSL WSNAQDANQA DATA SEQUENCE KKLPQLTKKG AIKWIEEHYI KDTQFGEKRV TKIVLRGIDK LPTIHSLSGT DATA SEQUENCE NNSYDQPSLN FDQKNHMVTI TINSNGNLEF ELHF 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 422 V HA 0.000 nan 4.120 nan 0.000 0.244 422 V C 0.000 175.995 176.094 -0.165 0.000 1.182 422 V CA 0.000 62.212 62.300 -0.146 0.000 1.235 422 V CB 0.000 31.761 31.823 -0.103 0.000 1.184 423 D N 3.549 123.865 120.400 -0.139 0.000 2.450 423 D HA 0.173 4.813 4.640 0.000 0.000 0.247 423 D C 0.149 176.341 176.300 -0.180 0.000 1.162 423 D CA 0.460 54.378 54.000 -0.136 0.000 0.879 423 D CB 0.582 41.322 40.800 -0.100 0.000 1.163 423 D HN 0.214 nan 8.370 nan 0.000 0.472 424 K N 2.576 122.859 120.400 -0.196 0.000 2.382 424 K HA 0.079 4.399 4.320 0.000 0.000 0.275 424 K C 1.296 177.782 176.600 -0.190 0.000 1.009 424 K CA -0.023 56.117 56.287 -0.246 0.000 0.970 424 K CB 0.906 33.283 32.500 -0.205 0.000 0.934 424 K HN 0.359 nan 8.250 nan 0.000 0.479 425 R N 1.366 121.726 120.500 -0.234 0.000 2.193 425 R HA -0.082 4.258 4.340 0.000 0.000 0.213 425 R C 0.621 176.703 176.300 -0.363 0.000 1.055 425 R CA 0.972 56.890 56.100 -0.303 0.000 0.995 425 R CB 0.089 30.154 30.300 -0.391 0.000 0.893 425 R HN 0.622 nan 8.270 nan 0.000 0.459 426 R N -0.397 120.022 120.500 -0.135 0.000 2.734 426 R HA 0.327 4.667 4.340 0.000 0.000 0.271 426 R C -1.603 174.786 176.300 0.148 0.000 1.021 426 R CA -0.979 55.116 56.100 -0.009 0.000 0.893 426 R CB 1.024 31.359 30.300 0.057 0.000 1.244 426 R HN -0.283 nan 8.270 nan 0.000 0.464 427 E N 1.453 121.693 120.200 0.066 0.000 2.266 427 E HA 0.470 4.820 4.350 0.000 0.000 0.277 427 E C -1.069 175.633 176.600 0.170 0.000 1.018 427 E CA -0.640 55.816 56.400 0.094 0.000 0.840 427 E CB 1.167 30.730 29.700 -0.229 0.000 1.082 427 E HN 0.551 nan 8.360 nan 0.000 0.395 428 I N 5.125 125.840 120.570 0.243 0.000 2.476 428 I HA 0.405 4.575 4.170 0.000 0.000 0.281 428 I C -0.642 175.576 176.117 0.168 0.000 1.040 428 I CA -0.689 60.705 61.300 0.157 0.000 1.094 428 I CB 0.894 38.840 38.000 -0.089 0.000 1.219 428 I HN 0.563 nan 8.210 nan 0.000 0.450 429 N N 3.764 122.572 118.700 0.180 0.000 3.378 429 N HA 0.143 4.883 4.740 0.000 0.000 0.294 429 N C 0.162 175.744 175.510 0.120 0.000 1.544 429 N CA -0.762 52.355 53.050 0.112 0.000 0.872 429 N CB -0.039 38.538 38.487 0.151 0.000 1.670 429 N HN 0.302 nan 8.380 nan 0.000 0.551 430 N N -0.151 118.608 118.700 0.099 0.000 2.223 430 N HA -0.171 4.569 4.740 0.000 0.000 0.185 430 N C 0.502 176.031 175.510 0.032 0.000 1.016 430 N CA 1.667 54.754 53.050 0.061 0.000 0.863 430 N CB -0.409 38.122 38.487 0.074 0.000 0.983 430 N HN 0.756 nan 8.380 nan 0.000 0.429 431 E N -0.925 119.309 120.200 0.056 0.000 2.299 431 E HA -0.027 4.323 4.350 0.000 0.000 0.193 431 E C -0.078 176.371 176.600 -0.252 0.000 0.998 431 E CA 0.497 56.842 56.400 -0.092 0.000 0.851 431 E CB -0.049 29.619 29.700 -0.052 0.000 0.795 431 E HN 0.634 nan 8.360 nan 0.000 0.492 432 H N 0.296 119.465 119.070 0.166 0.000 2.336 432 H HA 0.184 4.740 4.556 0.000 0.000 0.230 432 H C -2.363 173.136 175.328 0.285 0.000 1.426 432 H CA -1.938 54.309 56.048 0.332 0.000 1.359 432 H CB 0.383 30.318 29.762 0.289 0.000 1.555 432 H HN 0.097 nan 8.280 nan 0.000 0.512 433 P HA 0.070 nan 4.420 nan 0.000 0.274 433 P C -0.509 177.106 177.300 0.525 0.000 1.260 433 P CA -0.567 62.704 63.100 0.285 0.000 0.793 433 P CB 1.669 33.478 31.700 0.183 0.000 1.048 434 L N 0.591 122.141 121.223 0.544 0.000 2.409 434 L HA 0.522 4.862 4.340 0.000 0.000 0.272 434 L C -1.484 175.604 176.870 0.364 0.000 0.980 434 L CA -0.928 54.186 54.840 0.457 0.000 0.826 434 L CB 1.464 43.643 42.059 0.200 0.000 1.268 434 L HN 0.132 nan 8.230 nan 0.000 0.407 435 L N 5.453 126.752 121.223 0.127 0.000 2.280 435 L HA 0.604 4.944 4.340 0.000 0.000 0.287 435 L C -0.627 176.258 176.870 0.026 0.000 1.023 435 L CA -0.153 54.570 54.840 -0.195 0.000 0.819 435 L CB 1.256 42.799 42.059 -0.859 0.000 1.212 435 L HN 0.716 nan 8.230 nan 0.000 0.420 436 M N 6.021 125.651 119.600 0.049 0.000 2.211 436 M HA 0.370 4.850 4.480 0.000 0.000 0.356 436 M C -0.489 175.817 176.300 0.010 0.000 1.216 436 M CA 0.289 55.584 55.300 -0.010 0.000 1.134 436 M CB 1.024 33.546 32.600 -0.131 0.000 1.564 436 M HN 0.464 nan 8.290 nan 0.000 0.463 437 M N 5.558 125.092 119.600 -0.109 0.000 2.016 437 M HA 0.364 4.844 4.480 0.000 0.000 0.315 437 M C -2.495 173.591 176.300 -0.356 0.000 0.930 437 M CA -1.853 53.254 55.300 -0.321 0.000 0.899 437 M CB 0.698 33.209 32.600 -0.149 0.000 1.401 437 M HN 0.223 nan 8.290 nan 0.000 0.386 438 P HA 0.416 nan 4.420 nan 0.000 0.279 438 P C -1.012 176.223 177.300 -0.107 0.000 1.239 438 P CA -0.295 62.729 63.100 -0.126 0.000 0.789 438 P CB 1.425 33.172 31.700 0.078 0.000 0.933 439 L N 3.697 124.919 121.223 -0.003 0.000 2.404 439 L HA 0.368 4.708 4.340 0.000 0.000 0.272 439 L C -0.687 176.383 176.870 0.332 0.000 0.980 439 L CA -0.868 53.883 54.840 -0.149 0.000 0.836 439 L CB 1.362 42.889 42.059 -0.886 0.000 1.238 439 L HN 0.317 nan 8.230 nan 0.000 0.408 440 Y N 2.054 122.531 120.300 0.295 0.000 2.335 440 Y HA 0.477 5.027 4.550 0.000 0.000 0.339 440 Y C 0.791 177.031 175.900 0.567 0.000 0.987 440 Y CA -0.838 57.502 58.100 0.400 0.000 1.140 440 Y CB 1.710 40.300 38.460 0.217 0.000 1.173 440 Y HN 0.607 nan 8.280 nan 0.000 0.486 441 A N 3.728 126.755 122.820 0.346 0.000 2.540 441 A HA 0.027 4.347 4.320 0.000 0.000 0.239 441 A C 0.488 177.998 177.584 -0.124 0.000 1.061 441 A CA -0.278 51.595 52.037 -0.273 0.000 0.758 441 A CB -0.069 18.161 19.000 -1.283 0.000 0.991 441 A HN 0.741 nan 8.150 nan 0.000 0.502 442 N N 2.486 120.972 118.700 -0.356 0.000 2.439 442 N HA 0.172 4.912 4.740 0.000 0.000 0.243 442 N C 1.251 176.598 175.510 -0.271 0.000 1.088 442 N CA 0.605 53.310 53.050 -0.574 0.000 0.940 442 N CB 1.027 38.965 38.487 -0.914 0.000 1.180 442 N HN 0.631 nan 8.380 nan 0.000 0.505 443 G N 2.983 111.746 108.800 -0.061 0.000 2.418 443 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 443 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 443 G C 1.180 176.095 174.900 0.025 0.000 1.158 443 G CA 0.558 45.644 45.100 -0.023 0.000 0.771 443 G HN 0.646 nan 8.290 nan 0.000 0.545 444 E N 0.427 120.638 120.200 0.018 0.000 2.049 444 E HA -0.160 4.190 4.350 0.000 0.000 0.198 444 E C 2.451 179.007 176.600 -0.073 0.000 1.007 444 E CA 1.368 57.765 56.400 -0.005 0.000 0.809 444 E CB -0.142 29.566 29.700 0.013 0.000 0.749 444 E HN 0.555 nan 8.360 nan 0.000 0.450 445 E N -0.029 120.083 120.200 -0.146 0.000 2.110 445 E HA -0.184 4.166 4.350 0.000 0.000 0.193 445 E C 1.914 178.412 176.600 -0.170 0.000 0.988 445 E CA 0.658 56.959 56.400 -0.165 0.000 0.804 445 E CB -0.192 29.382 29.700 -0.211 0.000 0.745 445 E HN 0.201 nan 8.360 nan 0.000 0.458 446 F N 2.631 122.413 119.950 -0.279 0.000 2.126 446 F HA -0.225 4.302 4.527 0.000 0.000 0.299 446 F C 1.897 177.535 175.800 -0.269 0.000 1.096 446 F CA 1.352 59.151 58.000 -0.335 0.000 1.255 446 F CB -0.134 38.688 39.000 -0.296 0.000 0.997 446 F HN -0.074 nan 8.300 nan 0.000 0.479 447 N N 0.150 118.754 118.700 -0.161 0.000 2.205 447 N HA -0.157 4.583 4.740 0.000 0.000 0.186 447 N C 1.419 176.772 175.510 -0.263 0.000 1.015 447 N CA 1.041 53.968 53.050 -0.206 0.000 0.862 447 N CB -0.377 38.071 38.487 -0.066 0.000 0.986 447 N HN 0.427 nan 8.380 nan 0.000 0.429 448 Q N -0.387 119.272 119.800 -0.235 0.000 2.415 448 Q HA 0.173 4.513 4.340 0.000 0.000 0.206 448 Q C 0.744 176.597 176.000 -0.243 0.000 0.946 448 Q CA 0.209 55.894 55.803 -0.198 0.000 0.951 448 Q CB -0.067 28.589 28.738 -0.136 0.000 1.026 448 Q HN 0.406 nan 8.270 nan 0.000 0.510 449 G N 1.238 109.799 108.800 -0.398 0.000 2.147 449 G HA2 -0.222 3.738 3.960 0.000 0.000 0.244 449 G HA3 -0.222 3.738 3.960 0.000 0.000 0.244 449 G C -0.067 174.614 174.900 -0.366 0.000 1.005 449 G CA 0.108 44.953 45.100 -0.425 0.000 0.713 449 G HN 0.093 nan 8.290 nan 0.000 0.515 450 K N -0.501 119.667 120.400 -0.386 0.000 2.203 450 K HA 0.589 4.909 4.320 0.000 0.000 0.251 450 K C -0.904 175.480 176.600 -0.360 0.000 0.944 450 K CA -0.854 55.288 56.287 -0.242 0.000 0.829 450 K CB 1.440 33.858 32.500 -0.137 0.000 1.125 450 K HN 0.181 nan 8.250 nan 0.000 0.430 451 Y N 0.954 121.143 120.300 -0.185 0.000 2.575 451 Y HA 0.218 4.768 4.550 0.000 0.000 0.326 451 Y C 0.452 176.208 175.900 -0.240 0.000 0.979 451 Y CA -0.479 57.469 58.100 -0.253 0.000 1.286 451 Y CB 1.329 39.289 38.460 -0.832 0.000 1.093 451 Y HN 0.549 nan 8.280 nan 0.000 0.501 452 T N -1.332 113.171 114.554 -0.085 0.000 2.864 452 T HA 0.730 5.080 4.350 0.000 0.000 0.299 452 T C -1.089 173.393 174.700 -0.364 0.000 1.166 452 T CA -0.892 61.085 62.100 -0.204 0.000 1.007 452 T CB 1.619 70.415 68.868 -0.119 0.000 1.219 452 T HN 0.065 nan 8.240 nan 0.000 0.506 453 F N -0.209 119.819 119.950 0.131 0.000 2.508 453 F HA 0.591 5.118 4.527 0.000 0.000 0.325 453 F C -0.194 175.645 175.800 0.066 0.000 1.090 453 F CA -1.378 56.709 58.000 0.145 0.000 0.945 453 F CB 1.173 40.313 39.000 0.233 0.000 1.156 453 F HN 0.638 nan 8.300 nan 0.000 0.463 454 W N 1.808 123.307 121.300 0.332 0.000 2.295 454 W HA 0.364 5.024 4.660 0.000 0.000 0.335 454 W C 1.188 177.842 176.519 0.224 0.000 1.351 454 W CA 1.505 58.988 57.345 0.230 0.000 1.273 454 W CB 0.162 29.738 29.460 0.194 0.000 1.214 454 W HN 0.867 nan 8.180 nan 0.000 0.563 455 G N 1.130 110.209 108.800 0.464 0.000 2.194 455 G HA2 -0.084 3.876 3.960 0.000 0.000 0.236 455 G HA3 -0.084 3.876 3.960 0.000 0.000 0.236 455 G C 0.986 176.031 174.900 0.241 0.000 0.987 455 G CA 0.202 45.501 45.100 0.331 0.000 0.635 455 G HN 1.797 nan 8.290 nan 0.000 0.520 456 G N -0.507 108.431 108.800 0.230 0.000 2.179 456 G HA2 -0.253 3.707 3.960 0.000 0.000 0.260 456 G HA3 -0.253 3.707 3.960 0.000 0.000 0.260 456 G C 0.131 175.143 174.900 0.187 0.000 0.977 456 G CA 0.875 46.082 45.100 0.178 0.000 0.641 456 G HN 0.969 nan 8.290 nan 0.000 0.533 457 D N 1.246 121.768 120.400 0.204 0.000 2.400 457 D HA 0.466 5.106 4.640 0.000 0.000 0.238 457 D C 1.178 177.643 176.300 0.276 0.000 1.157 457 D CA 1.370 55.466 54.000 0.160 0.000 0.889 457 D CB 0.962 41.794 40.800 0.055 0.000 1.199 457 D HN 0.566 nan 8.370 nan 0.000 0.436 458 T N -1.797 112.883 114.554 0.211 0.000 2.932 458 T HA 0.352 4.702 4.350 0.000 0.000 0.289 458 T C 1.195 176.006 174.700 0.185 0.000 1.039 458 T CA -0.950 61.329 62.100 0.299 0.000 1.024 458 T CB 1.281 70.278 68.868 0.215 0.000 1.090 458 T HN 0.281 nan 8.240 nan 0.000 0.496 459 L N 1.006 122.387 121.223 0.264 0.000 1.994 459 L HA -0.067 4.273 4.340 0.000 0.000 0.208 459 L C 2.648 179.545 176.870 0.044 0.000 1.071 459 L CA 1.915 56.808 54.840 0.088 0.000 0.745 459 L CB -0.755 41.387 42.059 0.137 0.000 0.892 459 L HN 0.929 nan 8.230 nan 0.000 0.431 460 T N -0.653 113.948 114.554 0.078 0.000 2.737 460 T HA -0.112 4.238 4.350 0.000 0.000 0.265 460 T C 1.609 176.367 174.700 0.096 0.000 1.038 460 T CA 1.207 63.346 62.100 0.065 0.000 1.144 460 T CB -0.692 68.279 68.868 0.171 0.000 0.866 460 T HN 0.629 nan 8.240 nan 0.000 0.434 461 G N 1.440 110.304 108.800 0.106 0.000 2.418 461 G HA2 -0.250 3.710 3.960 0.000 0.000 0.217 461 G HA3 -0.250 3.710 3.960 0.000 0.000 0.217 461 G C 1.602 176.532 174.900 0.050 0.000 1.158 461 G CA 1.347 46.499 45.100 0.087 0.000 0.771 461 G HN 0.399 nan 8.290 nan 0.000 0.545 462 K N 0.005 120.428 120.400 0.039 0.000 2.002 462 K HA -0.104 4.216 4.320 0.000 0.000 0.209 462 K C 2.106 178.712 176.600 0.010 0.000 1.048 462 K CA 1.319 57.603 56.287 -0.005 0.000 0.930 462 K CB -0.658 31.814 32.500 -0.046 0.000 0.714 462 K HN 0.470 nan 8.250 nan 0.000 0.438 463 W N 1.806 123.009 121.300 -0.162 0.000 2.318 463 W HA -0.248 4.412 4.660 -0.000 0.000 0.313 463 W C 1.335 177.771 176.519 -0.137 0.000 1.221 463 W CA 2.003 59.231 57.345 -0.194 0.000 1.266 463 W CB -0.020 29.227 29.460 -0.354 0.000 1.150 463 W HN 0.265 nan 8.180 nan 0.000 0.496 464 E N -0.390 119.775 120.200 -0.059 0.000 2.153 464 E HA -0.248 4.102 4.350 0.000 0.000 0.194 464 E C 1.885 178.417 176.600 -0.113 0.000 0.988 464 E CA 1.031 57.393 56.400 -0.063 0.000 0.811 464 E CB -0.667 29.091 29.700 0.097 0.000 0.746 464 E HN 0.391 nan 8.360 nan 0.000 0.466 465 N N 0.785 119.428 118.700 -0.096 0.000 2.467 465 N HA -0.028 4.712 4.740 0.000 0.000 0.184 465 N C 0.234 175.672 175.510 -0.119 0.000 1.106 465 N CA -0.112 52.891 53.050 -0.080 0.000 0.892 465 N CB 0.292 38.749 38.487 -0.049 0.000 0.969 465 N HN 0.052 nan 8.380 nan 0.000 0.454 466 I N 2.993 123.431 120.570 -0.220 0.000 2.598 466 I HA 0.067 4.237 4.170 0.000 0.000 0.284 466 I C -2.068 173.948 176.117 -0.169 0.000 1.140 466 I CA -1.538 59.633 61.300 -0.215 0.000 1.420 466 I CB 0.661 38.422 38.000 -0.398 0.000 1.387 466 I HN -0.075 nan 8.210 nan 0.000 0.553 467 P HA -0.034 nan 4.420 nan 0.000 0.264 467 P C 0.047 177.315 177.300 -0.053 0.000 1.183 467 P CA 0.052 63.142 63.100 -0.017 0.000 0.763 467 P CB 0.508 32.239 31.700 0.052 0.000 0.807 468 D N 1.770 122.140 120.400 -0.050 0.000 2.149 468 D HA -0.186 4.454 4.640 0.000 0.000 0.198 468 D C 1.372 177.677 176.300 0.008 0.000 0.990 468 D CA 1.375 55.348 54.000 -0.045 0.000 0.839 468 D CB -0.350 40.441 40.800 -0.015 0.000 0.948 468 D HN 0.561 nan 8.370 nan 0.000 0.460 469 D N 0.225 120.650 120.400 0.042 0.000 2.264 469 D HA -0.143 4.497 4.640 0.000 0.000 0.208 469 D C 2.028 178.443 176.300 0.192 0.000 0.966 469 D CA 0.440 54.496 54.000 0.094 0.000 0.864 469 D CB -0.412 40.428 40.800 0.066 0.000 0.933 469 D HN 0.294 nan 8.370 nan 0.000 0.499 470 L N -0.263 121.063 121.223 0.172 0.000 2.477 470 L HA 0.092 4.432 4.340 0.000 0.000 0.220 470 L C 2.487 179.501 176.870 0.241 0.000 1.106 470 L CA 0.044 55.069 54.840 0.308 0.000 0.851 470 L CB -0.051 42.185 42.059 0.294 0.000 0.994 470 L HN -0.127 nan 8.230 nan 0.000 0.462 471 K N 0.741 121.151 120.400 0.017 0.000 2.103 471 K HA -0.162 4.158 4.320 0.000 0.000 0.207 471 K C -0.608 176.051 176.600 0.099 0.000 1.048 471 K CA 1.337 57.556 56.287 -0.114 0.000 0.930 471 K CB -0.896 31.427 32.500 -0.295 0.000 0.716 471 K HN 0.284 nan 8.250 nan 0.000 0.444 472 P HA -0.099 nan 4.420 nan 0.000 0.234 472 P C 0.012 177.110 177.300 -0.337 0.000 1.167 472 P CA 1.067 64.029 63.100 -0.229 0.000 0.763 472 P CB 0.090 31.471 31.700 -0.531 0.000 0.835 473 Y N -2.516 117.956 120.300 0.287 0.000 2.588 473 Y HA 0.295 4.845 4.550 0.000 0.000 0.247 473 Y C 0.486 176.630 175.900 0.407 0.000 1.157 473 Y CA -0.162 58.159 58.100 0.369 0.000 1.215 473 Y CB -0.010 38.684 38.460 0.389 0.000 1.245 473 Y HN -0.273 nan 8.280 nan 0.000 0.534 474 T N 1.120 115.923 114.554 0.416 0.000 2.841 474 T HA 0.686 5.036 4.350 0.000 0.000 0.283 474 T C -0.786 174.114 174.700 0.334 0.000 1.000 474 T CA -0.549 61.746 62.100 0.326 0.000 0.977 474 T CB 2.148 71.170 68.868 0.256 0.000 0.979 474 T HN -0.245 nan 8.240 nan 0.000 0.446 475 V N 4.057 124.095 119.914 0.206 0.000 2.709 475 V HA 0.429 4.549 4.120 0.000 0.000 0.308 475 V C -0.352 175.759 176.094 0.029 0.000 1.062 475 V CA -1.070 61.295 62.300 0.108 0.000 0.901 475 V CB 2.034 33.886 31.823 0.050 0.000 1.003 475 V HN 0.760 nan 8.190 nan 0.000 0.425 476 I N 4.017 124.565 120.570 -0.038 0.000 2.533 476 I HA 0.162 4.332 4.170 0.000 0.000 0.284 476 I C 0.445 176.491 176.117 -0.118 0.000 1.109 476 I CA 0.591 61.839 61.300 -0.087 0.000 1.412 476 I CB 0.773 38.692 38.000 -0.136 0.000 1.396 476 I HN 0.755 nan 8.210 nan 0.000 0.543 477 Q N 7.717 127.450 119.800 -0.112 0.000 2.400 477 Q HA 0.383 4.723 4.340 0.000 0.000 0.255 477 Q C -1.254 174.742 176.000 -0.006 0.000 1.008 477 Q CA -0.635 55.115 55.803 -0.089 0.000 0.841 477 Q CB 0.989 29.648 28.738 -0.131 0.000 1.220 477 Q HN 0.571 nan 8.270 nan 0.000 0.474 478 L N 3.737 124.967 121.223 0.012 0.000 2.380 478 L HA 0.319 4.659 4.340 0.000 0.000 0.273 478 L C 0.234 177.264 176.870 0.266 0.000 1.138 478 L CA -0.251 54.702 54.840 0.188 0.000 0.832 478 L CB 0.565 42.743 42.059 0.199 0.000 1.124 478 L HN 0.539 nan 8.230 nan 0.000 0.454 479 H N 5.293 124.460 119.070 0.163 0.000 2.679 479 H HA 0.302 4.858 4.556 0.000 0.000 0.360 479 H C -2.292 172.983 175.328 -0.090 0.000 1.105 479 H CA -1.884 54.112 56.048 -0.086 0.000 1.196 479 H CB 3.018 32.321 29.762 -0.764 0.000 1.636 479 H HN 0.300 nan 8.280 nan 0.000 0.531 480 P HA 0.009 nan 4.420 nan 0.000 0.249 480 P C 0.561 177.797 177.300 -0.106 0.000 1.229 480 P CA 0.324 63.273 63.100 -0.252 0.000 0.788 480 P CB 0.888 32.342 31.700 -0.410 0.000 1.072 481 D N 2.123 122.647 120.400 0.205 0.000 3.945 481 D HA -0.237 4.403 4.640 0.000 0.000 0.166 481 D C 0.334 176.697 176.300 0.105 0.000 0.775 481 D CA 2.517 56.638 54.000 0.201 0.000 0.954 481 D CB -1.329 39.658 40.800 0.312 0.000 0.433 481 D HN 0.274 nan 8.370 nan 0.000 0.385 482 D N 0.723 121.209 120.400 0.143 0.000 2.525 482 D HA 0.139 4.779 4.640 0.000 0.000 0.229 482 D C 0.567 176.878 176.300 0.017 0.000 1.202 482 D CA -0.348 53.717 54.000 0.109 0.000 0.828 482 D CB -1.057 39.858 40.800 0.192 0.000 1.008 482 D HN 0.417 nan 8.370 nan 0.000 0.493 483 L N 0.516 121.660 121.223 -0.133 0.000 2.554 483 L HA 0.052 4.392 4.340 0.000 0.000 0.293 483 L C -1.718 175.056 176.870 -0.161 0.000 1.252 483 L CA -1.001 53.674 54.840 -0.275 0.000 0.862 483 L CB -0.244 41.493 42.059 -0.537 0.000 1.113 483 L HN -0.147 nan 8.230 nan 0.000 0.510 484 P HA -0.079 nan 4.420 nan 0.000 0.261 484 P C -0.965 176.242 177.300 -0.155 0.000 1.165 484 P CA 0.446 63.488 63.100 -0.097 0.000 0.759 484 P CB 0.227 31.892 31.700 -0.059 0.000 0.772 485 K N 4.875 125.211 120.400 -0.108 0.000 2.187 485 K HA 0.179 4.500 4.320 0.000 0.000 0.242 485 K C 0.595 176.853 176.600 -0.571 0.000 1.179 485 K CA -0.176 56.064 56.287 -0.079 0.000 1.097 485 K CB -0.129 32.450 32.500 0.132 0.000 1.634 485 K HN 0.488 nan 8.250 nan 0.000 0.335 486 R N -0.885 119.017 120.500 -0.997 0.000 2.716 486 R HA 0.263 4.603 4.340 0.000 0.000 0.271 486 R C -1.504 173.903 176.300 -1.487 0.000 1.028 486 R CA -1.130 54.124 56.100 -1.409 0.000 0.883 486 R CB 0.522 30.441 30.300 -0.634 0.000 1.250 486 R HN 0.052 nan 8.270 nan 0.000 0.465 487 D N -0.441 119.074 120.400 -1.475 0.000 2.443 487 D HA 0.314 4.954 4.640 0.000 0.000 0.239 487 D C 1.209 177.292 176.300 -0.361 0.000 1.136 487 D CA 2.400 55.928 54.000 -0.787 0.000 0.879 487 D CB 0.722 41.295 40.800 -0.378 0.000 1.195 487 D HN 0.783 nan 8.370 nan 0.000 0.443 488 G N 2.232 110.907 108.800 -0.208 0.000 2.299 488 G HA2 -0.343 3.617 3.960 0.000 0.000 0.237 488 G HA3 -0.343 3.617 3.960 0.000 0.000 0.237 488 G C 1.234 176.063 174.900 -0.117 0.000 1.027 488 G CA 0.531 45.552 45.100 -0.131 0.000 0.619 488 G HN 0.877 nan 8.290 nan 0.000 0.513 489 A N 0.818 123.520 122.820 -0.198 0.000 1.858 489 A HA 0.414 4.734 4.320 0.000 0.000 0.216 489 A C 2.869 180.147 177.584 -0.509 0.000 1.190 489 A CA 3.285 55.123 52.037 -0.333 0.000 0.617 489 A CB -1.013 17.739 19.000 -0.413 0.000 0.827 489 A HN 1.819 nan 8.150 nan 0.000 0.443 490 A N -0.534 122.012 122.820 -0.457 0.000 1.898 490 A HA -0.113 4.207 4.320 0.000 0.000 0.216 490 A C 2.241 179.528 177.584 -0.495 0.000 1.181 490 A CA 1.373 53.057 52.037 -0.589 0.000 0.620 490 A CB -0.464 18.175 19.000 -0.603 0.000 0.819 490 A HN 0.529 nan 8.150 nan 0.000 0.442 491 R N -0.429 119.799 120.500 -0.455 0.000 2.083 491 R HA -0.165 4.175 4.340 0.000 0.000 0.237 491 R C 2.028 178.365 176.300 0.062 0.000 1.137 491 R CA 1.544 57.398 56.100 -0.410 0.000 0.951 491 R CB -0.451 29.538 30.300 -0.518 0.000 0.851 491 R HN 0.638 nan 8.270 nan 0.000 0.434 492 D N 0.321 120.775 120.400 0.090 0.000 2.084 492 D HA -0.201 4.439 4.640 0.000 0.000 0.194 492 D C 1.711 178.272 176.300 0.436 0.000 0.990 492 D CA 1.234 55.418 54.000 0.307 0.000 0.826 492 D CB -0.152 40.905 40.800 0.428 0.000 0.971 492 D HN 0.092 nan 8.370 nan 0.000 0.453 493 F N 0.221 120.272 119.950 0.169 0.000 2.102 493 F HA -0.259 4.268 4.527 0.000 0.000 0.298 493 F C 2.198 178.193 175.800 0.324 0.000 1.105 493 F CA 1.364 59.503 58.000 0.232 0.000 1.239 493 F CB -0.362 38.501 39.000 -0.228 0.000 0.991 493 F HN -0.024 nan 8.300 nan 0.000 0.474 494 Y N 1.098 121.601 120.300 0.338 0.000 2.181 494 Y HA -0.184 4.366 4.550 0.000 0.000 0.288 494 Y C 2.472 178.485 175.900 0.188 0.000 1.146 494 Y CA 1.456 59.729 58.100 0.289 0.000 1.164 494 Y CB -1.260 37.441 38.460 0.402 0.000 0.982 494 Y HN 0.243 nan 8.280 nan 0.000 0.515 495 E N -1.206 119.258 120.200 0.439 0.000 2.085 495 E HA -0.262 4.088 4.350 0.000 0.000 0.194 495 E C 2.224 178.880 176.600 0.093 0.000 0.994 495 E CA 1.166 57.731 56.400 0.276 0.000 0.801 495 E CB -0.356 29.555 29.700 0.351 0.000 0.743 495 E HN 0.480 nan 8.360 nan 0.000 0.453 496 H N 0.371 119.407 119.070 -0.057 0.000 2.319 496 H HA -0.130 4.426 4.556 0.000 0.000 0.299 496 H C 1.946 177.116 175.328 -0.264 0.000 1.092 496 H CA 1.457 57.335 56.048 -0.284 0.000 1.302 496 H CB 0.163 29.519 29.762 -0.677 0.000 1.373 496 H HN 0.120 nan 8.280 nan 0.000 0.497 497 M N 0.283 119.846 119.600 -0.061 0.000 2.200 497 M HA -0.083 4.397 4.480 0.000 0.000 0.265 497 M C 2.791 178.992 176.300 -0.165 0.000 1.066 497 M CA 0.684 55.945 55.300 -0.065 0.000 1.127 497 M CB -0.874 31.749 32.600 0.039 0.000 1.379 497 M HN 0.249 nan 8.290 nan 0.000 0.420 498 L N -0.332 120.733 121.223 -0.263 0.000 2.093 498 L HA -0.182 4.158 4.340 0.000 0.000 0.208 498 L C 2.556 179.116 176.870 -0.517 0.000 1.085 498 L CA 0.900 55.391 54.840 -0.583 0.000 0.755 498 L CB -0.476 40.946 42.059 -1.062 0.000 0.904 498 L HN 0.277 nan 8.230 nan 0.000 0.435 499 E N 0.017 120.043 120.200 -0.289 0.000 2.051 499 E HA -0.282 4.068 4.350 0.000 0.000 0.192 499 E C 1.969 178.488 176.600 -0.134 0.000 0.991 499 E CA 1.313 57.644 56.400 -0.114 0.000 0.799 499 E CB -0.067 29.564 29.700 -0.116 0.000 0.748 499 E HN 0.527 nan 8.360 nan 0.000 0.449 500 E N 0.685 120.768 120.200 -0.195 0.000 2.085 500 E HA -0.184 4.166 4.350 0.000 0.000 0.194 500 E C 2.016 178.568 176.600 -0.080 0.000 0.994 500 E CA 1.155 57.477 56.400 -0.129 0.000 0.801 500 E CB -0.037 29.595 29.700 -0.113 0.000 0.743 500 E HN 0.167 nan 8.360 nan 0.000 0.453 501 A N 1.225 123.959 122.820 -0.144 0.000 1.877 501 A HA -0.105 4.215 4.320 0.000 0.000 0.216 501 A C 2.434 179.946 177.584 -0.120 0.000 1.186 501 A CA 1.947 53.870 52.037 -0.190 0.000 0.620 501 A CB -0.898 17.935 19.000 -0.279 0.000 0.822 501 A HN 0.436 nan 8.150 nan 0.000 0.443 502 A N 0.410 123.180 122.820 -0.083 0.000 1.933 502 A HA -0.135 4.185 4.320 0.000 0.000 0.218 502 A C 1.916 179.518 177.584 0.030 0.000 1.175 502 A CA 1.645 53.691 52.037 0.015 0.000 0.628 502 A CB -0.390 18.705 19.000 0.157 0.000 0.814 502 A HN 0.627 nan 8.150 nan 0.000 0.444 503 K N -1.316 119.098 120.400 0.023 0.000 2.417 503 K HA 0.094 4.414 4.320 0.000 0.000 0.196 503 K C -0.033 176.589 176.600 0.037 0.000 1.023 503 K CA -0.482 55.816 56.287 0.019 0.000 1.122 503 K CB -0.268 32.229 32.500 -0.004 0.000 0.850 503 K HN 0.439 nan 8.250 nan 0.000 0.521 504 Y N 2.206 122.471 120.300 -0.058 0.000 2.712 504 Y HA -0.023 4.527 4.550 0.000 0.000 0.333 504 Y C -0.289 175.609 175.900 -0.003 0.000 1.225 504 Y CA -0.086 57.993 58.100 -0.035 0.000 1.499 504 Y CB 0.550 38.969 38.460 -0.068 0.000 1.288 504 Y HN -0.224 nan 8.280 nan 0.000 0.575 505 V N 7.543 126.996 119.914 -0.768 0.000 2.409 505 V HA 0.120 4.240 4.120 0.000 0.000 0.291 505 V C -0.188 175.370 176.094 -0.895 0.000 1.020 505 V CA -1.341 60.599 62.300 -0.601 0.000 0.848 505 V CB 1.288 32.945 31.823 -0.276 0.000 0.990 505 V HN 0.821 nan 8.190 nan 0.000 0.430 506 N N 7.464 125.839 118.700 -0.541 0.000 2.417 506 N HA 0.064 4.804 4.740 0.000 0.000 0.272 506 N C -1.614 173.822 175.510 -0.124 0.000 1.304 506 N CA -1.240 51.685 53.050 -0.208 0.000 0.906 506 N CB 1.586 40.092 38.487 0.032 0.000 1.135 506 N HN 0.276 nan 8.380 nan 0.000 0.483 507 P HA -0.225 nan 4.420 nan 0.000 0.211 507 P C 0.491 177.780 177.300 -0.019 0.000 1.181 507 P CA 1.793 64.874 63.100 -0.031 0.000 0.929 507 P CB 0.098 31.820 31.700 0.037 0.000 0.789 508 K N -3.977 116.423 120.400 0.001 0.000 7.391 508 K HA -0.200 4.120 4.320 0.000 0.000 0.269 508 K C 1.143 177.746 176.600 0.004 0.000 1.207 508 K CA 2.210 58.504 56.287 0.012 0.000 1.026 508 K CB -2.296 30.224 32.500 0.033 0.000 0.623 508 K HN 0.254 nan 8.250 nan 0.000 0.718 509 T N -1.002 113.553 114.554 0.003 0.000 3.086 509 T HA 0.365 4.715 4.350 0.000 0.000 0.250 509 T C 1.494 176.186 174.700 -0.013 0.000 1.074 509 T CA 1.073 63.174 62.100 0.002 0.000 0.988 509 T CB 0.410 69.288 68.868 0.017 0.000 0.988 509 T HN 1.403 nan 8.240 nan 0.000 0.530 510 G N 2.121 110.901 108.800 -0.034 0.000 2.216 510 G HA2 -0.297 3.663 3.960 0.000 0.000 0.269 510 G HA3 -0.297 3.663 3.960 0.000 0.000 0.269 510 G C 0.133 175.003 174.900 -0.051 0.000 0.981 510 G CA 0.454 45.525 45.100 -0.047 0.000 0.658 510 G HN 0.626 nan 8.290 nan 0.000 0.539 511 K N 0.602 120.978 120.400 -0.040 0.000 2.298 511 K HA 0.187 4.507 4.320 0.000 0.000 0.280 511 K C 0.189 176.756 176.600 -0.054 0.000 1.032 511 K CA -0.737 55.534 56.287 -0.027 0.000 0.958 511 K CB 0.804 33.307 32.500 0.005 0.000 0.978 511 K HN 0.231 nan 8.250 nan 0.000 0.472 512 N N 2.846 121.521 118.700 -0.041 0.000 2.427 512 N HA -0.073 4.667 4.740 0.000 0.000 0.269 512 N C -1.008 174.510 175.510 0.014 0.000 1.235 512 N CA 0.447 53.474 53.050 -0.038 0.000 0.934 512 N CB 0.335 38.809 38.487 -0.022 0.000 1.121 512 N HN 0.379 nan 8.380 nan 0.000 0.480 513 E N 4.329 124.563 120.200 0.057 0.000 2.593 513 E HA 0.255 4.605 4.350 0.000 0.000 0.232 513 E C -2.392 174.306 176.600 0.163 0.000 1.026 513 E CA -1.872 54.613 56.400 0.143 0.000 0.772 513 E CB 1.027 30.865 29.700 0.230 0.000 1.310 513 E HN 0.526 nan 8.360 nan 0.000 0.413 514 P HA -0.061 nan 4.420 nan 0.000 0.262 514 P C -0.326 176.841 177.300 -0.222 0.000 1.182 514 P CA 0.502 63.578 63.100 -0.040 0.000 0.761 514 P CB 0.461 32.148 31.700 -0.022 0.000 0.795 515 I N 6.240 126.553 120.570 -0.428 0.000 2.416 515 I HA 0.159 4.329 4.170 0.000 0.000 0.288 515 I C -1.692 174.005 176.117 -0.700 0.000 1.051 515 I CA -2.230 58.523 61.300 -0.912 0.000 1.375 515 I CB 0.803 38.160 38.000 -1.071 0.000 1.407 515 I HN 0.181 nan 8.210 nan 0.000 0.516 516 P HA 0.165 nan 4.420 nan 0.000 0.276 516 P C -0.796 176.206 177.300 -0.498 0.000 1.230 516 P CA -0.024 62.675 63.100 -0.667 0.000 0.776 516 P CB 1.444 32.783 31.700 -0.601 0.000 0.888 517 V N 4.596 124.264 119.914 -0.410 0.000 2.876 517 V HA 0.474 4.594 4.120 0.000 0.000 0.312 517 V C 0.294 176.282 176.094 -0.177 0.000 1.085 517 V CA -0.747 61.389 62.300 -0.273 0.000 0.945 517 V CB 2.344 33.995 31.823 -0.286 0.000 1.017 517 V HN 0.415 nan 8.190 nan 0.000 0.428 518 I N 3.612 124.096 120.570 -0.144 0.000 2.509 518 I HA 0.486 4.656 4.170 0.000 0.000 0.293 518 I C -0.904 175.122 176.117 -0.151 0.000 1.020 518 I CA -0.462 60.780 61.300 -0.096 0.000 1.088 518 I CB 1.951 39.905 38.000 -0.076 0.000 1.267 518 I HN 0.333 nan 8.210 nan 0.000 0.430 519 L N 5.049 126.165 121.223 -0.179 0.000 2.309 519 L HA 0.452 4.792 4.340 0.000 0.000 0.282 519 L C -0.081 176.762 176.870 -0.045 0.000 1.036 519 L CA -0.627 54.031 54.840 -0.304 0.000 0.806 519 L CB 1.615 43.406 42.059 -0.446 0.000 1.220 519 L HN 0.512 nan 8.230 nan 0.000 0.429 520 T N 2.346 116.933 114.554 0.055 0.000 2.737 520 T HA 0.155 4.505 4.350 0.000 0.000 0.296 520 T C 0.981 175.719 174.700 0.063 0.000 0.922 520 T CA -0.401 61.761 62.100 0.103 0.000 1.079 520 T CB 0.977 69.819 68.868 -0.043 0.000 0.892 520 T HN 0.561 nan 8.240 nan 0.000 0.514 521 V N 1.162 121.049 119.914 -0.046 0.000 3.645 521 V HA 0.484 4.604 4.120 0.000 0.000 0.275 521 V C -0.193 175.807 176.094 -0.156 0.000 1.356 521 V CA -0.060 62.189 62.300 -0.086 0.000 1.051 521 V CB -0.569 31.144 31.823 -0.184 0.000 0.828 521 V HN 0.743 nan 8.190 nan 0.000 0.441 522 Y N 0.090 120.178 120.300 -0.353 0.000 2.358 522 Y HA 0.659 5.209 4.550 0.000 0.000 0.324 522 Y C -0.641 175.064 175.900 -0.324 0.000 1.123 522 Y CA 0.105 58.008 58.100 -0.328 0.000 1.067 522 Y CB 1.915 40.159 38.460 -0.360 0.000 1.230 522 Y HN 0.118 nan 8.280 nan 0.000 0.429 523 T N 3.686 117.960 114.554 -0.467 0.000 2.840 523 T HA 0.551 4.901 4.350 0.000 0.000 0.317 523 T C -0.590 173.879 174.700 -0.386 0.000 1.401 523 T CA 0.111 62.033 62.100 -0.297 0.000 1.028 523 T CB 1.129 69.880 68.868 -0.195 0.000 1.317 523 T HN 1.707 nan 8.240 nan 0.000 0.495 524 A N 0.973 123.616 122.820 -0.294 0.000 2.704 524 A HA 0.116 4.436 4.320 0.000 0.000 0.299 524 A C 1.777 179.030 177.584 -0.551 0.000 1.507 524 A CA 1.941 53.686 52.037 -0.486 0.000 0.776 524 A CB -2.238 16.627 19.000 -0.225 0.000 1.027 524 A HN 2.752 nan 8.150 nan 0.000 0.475 525 G N -0.792 107.668 108.800 -0.565 0.000 2.186 525 G HA2 -0.379 3.581 3.960 0.000 0.000 0.266 525 G HA3 -0.379 3.581 3.960 0.000 0.000 0.266 525 G C 0.509 174.961 174.900 -0.747 0.000 0.982 525 G CA 0.908 45.699 45.100 -0.515 0.000 0.670 525 G HN 2.090 nan 8.290 nan 0.000 0.533 526 N N -1.392 116.727 118.700 -0.969 0.000 2.696 526 N HA -0.178 4.562 4.740 0.000 0.000 0.249 526 N C 0.609 175.847 175.510 -0.452 0.000 1.090 526 N CA 0.742 53.355 53.050 -0.728 0.000 0.716 526 N CB -0.344 37.648 38.487 -0.824 0.000 1.020 526 N HN 0.445 nan 8.380 nan 0.000 0.548 527 M N 0.509 119.803 119.600 -0.510 0.000 2.252 527 M HA 0.029 4.509 4.480 0.000 0.000 0.348 527 M C -1.003 174.817 176.300 -0.801 0.000 1.334 527 M CA -1.524 53.318 55.300 -0.764 0.000 1.071 527 M CB -0.278 31.587 32.600 -1.225 0.000 1.763 527 M HN -0.009 nan 8.290 nan 0.000 0.452 528 P HA -0.132 nan 4.420 nan 0.000 0.230 528 P C 0.570 177.778 177.300 -0.154 0.000 1.158 528 P CA 1.450 64.182 63.100 -0.613 0.000 0.769 528 P CB -0.315 30.986 31.700 -0.665 0.000 0.807 529 Y N -4.841 115.319 120.300 -0.233 0.000 2.466 529 Y HA 0.266 4.816 4.550 0.000 0.000 0.272 529 Y C 1.429 177.228 175.900 -0.168 0.000 1.169 529 Y CA -0.300 57.670 58.100 -0.216 0.000 1.285 529 Y CB -0.915 37.343 38.460 -0.335 0.000 1.078 529 Y HN -0.207 nan 8.280 nan 0.000 0.523 530 Y N -0.023 120.169 120.300 -0.181 0.000 2.589 530 Y HA 0.329 4.879 4.550 0.000 0.000 0.271 530 Y C 0.583 176.455 175.900 -0.046 0.000 1.107 530 Y CA -0.296 57.767 58.100 -0.061 0.000 1.273 530 Y CB 0.638 39.019 38.460 -0.132 0.000 1.266 530 Y HN 0.046 nan 8.280 nan 0.000 0.504 531 T N -1.001 113.588 114.554 0.059 0.000 2.982 531 T HA 0.284 4.634 4.350 0.000 0.000 0.321 531 T C 0.730 175.493 174.700 0.105 0.000 1.229 531 T CA 0.072 62.188 62.100 0.028 0.000 1.044 531 T CB 1.043 69.861 68.868 -0.083 0.000 1.184 531 T HN 0.082 nan 8.240 nan 0.000 0.477 532 S N 2.566 118.324 115.700 0.096 0.000 2.469 532 S HA 0.004 4.474 4.470 0.000 0.000 0.238 532 S C 2.225 176.891 174.600 0.109 0.000 0.998 532 S CA 0.901 59.203 58.200 0.170 0.000 0.957 532 S CB -0.455 62.676 63.200 -0.115 0.000 0.764 532 S HN 0.906 nan 8.310 nan 0.000 0.514 533 A N 1.712 124.487 122.820 -0.074 0.000 2.121 533 A HA -0.111 4.209 4.320 0.000 0.000 0.218 533 A C 1.990 179.467 177.584 -0.179 0.000 1.154 533 A CA 1.193 53.140 52.037 -0.151 0.000 0.679 533 A CB -1.197 17.677 19.000 -0.209 0.000 0.795 533 A HN 0.771 nan 8.150 nan 0.000 0.458 534 H N -0.888 117.975 119.070 -0.346 0.000 2.394 534 H HA -0.181 4.375 4.556 0.000 0.000 0.297 534 H C 0.393 175.364 175.328 -0.594 0.000 1.113 534 H CA 1.644 57.286 56.048 -0.678 0.000 1.277 534 H CB -0.086 28.886 29.762 -1.317 0.000 1.370 534 H HN 0.707 nan 8.280 nan 0.000 0.506 535 W N 0.936 122.149 121.300 -0.144 0.000 3.121 535 W HA 0.280 4.940 4.660 -0.000 0.000 0.441 535 W C -0.564 175.798 176.519 -0.263 0.000 0.878 535 W CA -0.274 56.971 57.345 -0.167 0.000 2.101 535 W CB -0.158 29.242 29.460 -0.101 0.000 1.067 535 W HN 0.024 nan 8.180 nan 0.000 0.834 536 L N 2.114 123.261 121.223 -0.127 0.000 2.324 536 L HA 0.206 4.546 4.340 0.000 0.000 0.274 536 L C 0.976 177.874 176.870 0.047 0.000 1.012 536 L CA -0.309 54.452 54.840 -0.131 0.000 0.859 536 L CB 0.988 43.000 42.059 -0.078 0.000 1.224 536 L HN -0.177 nan 8.230 nan 0.000 0.429 537 S N 0.485 116.249 115.700 0.106 0.000 2.614 537 S HA 0.198 4.668 4.470 0.000 0.000 0.265 537 S C 1.066 175.800 174.600 0.223 0.000 1.303 537 S CA -0.425 57.849 58.200 0.123 0.000 1.000 537 S CB 1.456 64.719 63.200 0.106 0.000 0.935 537 S HN 0.552 nan 8.310 nan 0.000 0.551 538 T N 1.725 116.348 114.554 0.116 0.000 2.867 538 T HA -0.098 4.252 4.350 0.000 0.000 0.268 538 T C 2.080 176.850 174.700 0.116 0.000 1.057 538 T CA 1.538 63.703 62.100 0.108 0.000 1.136 538 T CB -0.593 68.258 68.868 -0.029 0.000 0.874 538 T HN 0.723 nan 8.240 nan 0.000 0.466 539 S N -0.047 115.717 115.700 0.107 0.000 2.359 539 S HA -0.178 4.292 4.470 0.000 0.000 0.224 539 S C 1.756 176.447 174.600 0.151 0.000 1.035 539 S CA 1.635 59.897 58.200 0.104 0.000 1.018 539 S CB -0.575 62.682 63.200 0.095 0.000 0.876 539 S HN 0.719 nan 8.310 nan 0.000 0.448 540 W N 1.771 123.096 121.300 0.042 0.000 2.338 540 W HA -0.071 4.589 4.660 0.000 0.000 0.304 540 W C 1.821 178.374 176.519 0.057 0.000 1.212 540 W CA 1.672 59.051 57.345 0.057 0.000 1.264 540 W CB -0.475 29.027 29.460 0.070 0.000 1.142 540 W HN 0.326 nan 8.180 nan 0.000 0.512 541 I N 0.298 120.945 120.570 0.128 0.000 2.179 541 I HA -0.320 3.850 4.170 0.000 0.000 0.242 541 I C 2.299 178.335 176.117 -0.135 0.000 1.088 541 I CA 1.934 63.162 61.300 -0.120 0.000 1.357 541 I CB -0.818 37.250 38.000 0.112 0.000 1.051 541 I HN -0.043 nan 8.210 nan 0.000 0.409 542 D N 1.242 121.655 120.400 0.023 0.000 2.104 542 D HA -0.253 4.387 4.640 0.000 0.000 0.194 542 D C 2.131 178.421 176.300 -0.017 0.000 0.994 542 D CA 1.463 55.504 54.000 0.069 0.000 0.830 542 D CB -0.065 40.757 40.800 0.037 0.000 0.959 542 D HN 0.184 nan 8.370 nan 0.000 0.452 543 K N -0.668 119.666 120.400 -0.111 0.000 2.057 543 K HA -0.138 4.182 4.320 0.000 0.000 0.207 543 K C 2.110 178.571 176.600 -0.231 0.000 1.049 543 K CA 1.038 57.232 56.287 -0.156 0.000 0.931 543 K CB -0.003 32.406 32.500 -0.151 0.000 0.714 543 K HN 0.075 nan 8.250 nan 0.000 0.440 544 M N -0.261 119.094 119.600 -0.409 0.000 2.099 544 M HA -0.151 4.329 4.480 0.000 0.000 0.262 544 M C 2.029 178.271 176.300 -0.097 0.000 1.067 544 M CA 1.577 56.675 55.300 -0.336 0.000 1.124 544 M CB -1.161 31.004 32.600 -0.724 0.000 1.353 544 M HN 0.210 nan 8.290 nan 0.000 0.410 545 Y N 0.998 121.215 120.300 -0.138 0.000 2.128 545 Y HA -0.298 4.252 4.550 0.000 0.000 0.284 545 Y C 2.707 178.559 175.900 -0.081 0.000 1.154 545 Y CA 1.250 59.306 58.100 -0.074 0.000 1.149 545 Y CB -0.178 38.234 38.460 -0.081 0.000 0.976 545 Y HN 0.382 nan 8.280 nan 0.000 0.505 546 Q N -0.126 119.706 119.800 0.055 0.000 2.167 546 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 546 Q C 2.113 178.048 176.000 -0.108 0.000 0.970 546 Q CA 1.385 57.168 55.803 -0.033 0.000 0.855 546 Q CB -0.082 28.624 28.738 -0.053 0.000 0.911 546 Q HN 0.373 nan 8.270 nan 0.000 0.438 547 K N -0.262 120.016 120.400 -0.204 0.000 2.186 547 K HA -0.051 4.269 4.320 0.000 0.000 0.202 547 K C -0.431 175.831 176.600 -0.563 0.000 1.052 547 K CA 0.587 56.607 56.287 -0.445 0.000 0.965 547 K CB 0.431 32.534 32.500 -0.663 0.000 0.746 547 K HN 0.038 nan 8.250 nan 0.000 0.457 548 Y N 0.231 120.500 120.300 -0.052 0.000 2.555 548 Y HA 0.288 4.838 4.550 0.000 0.000 0.326 548 Y C -2.130 173.775 175.900 0.009 0.000 0.984 548 Y CA -2.710 55.364 58.100 -0.044 0.000 1.298 548 Y CB 1.787 40.194 38.460 -0.088 0.000 1.094 548 Y HN 0.057 nan 8.280 nan 0.000 0.500 549 P HA -0.150 nan 4.420 nan 0.000 0.222 549 P C 0.968 178.400 177.300 0.220 0.000 1.147 549 P CA 1.365 64.547 63.100 0.137 0.000 0.790 549 P CB 0.340 32.090 31.700 0.083 0.000 0.780 550 N N -0.439 118.352 118.700 0.151 0.000 2.521 550 N HA -0.057 4.683 4.740 0.000 0.000 0.188 550 N C 0.360 175.817 175.510 -0.088 0.000 1.146 550 N CA 0.217 53.266 53.050 -0.002 0.000 0.893 550 N CB -0.602 37.814 38.487 -0.120 0.000 0.975 550 N HN 0.146 nan 8.380 nan 0.000 0.451 551 L N 2.112 123.397 121.223 0.103 0.000 2.342 551 L HA 0.176 4.516 4.340 0.000 0.000 0.285 551 L C 0.318 177.400 176.870 0.354 0.000 1.095 551 L CA -0.010 54.871 54.840 0.068 0.000 0.843 551 L CB 0.242 42.285 42.059 -0.026 0.000 1.201 551 L HN -0.016 nan 8.230 nan 0.000 0.445 552 H N 3.334 122.474 119.070 0.117 0.000 2.595 552 H HA 0.573 5.129 4.556 0.000 0.000 0.265 552 H C 0.759 176.280 175.328 0.322 0.000 0.953 552 H CA 0.031 56.205 56.048 0.209 0.000 1.197 552 H CB 0.691 30.548 29.762 0.159 0.000 1.438 552 H HN 0.664 nan 8.280 nan 0.000 0.531 553 G N -0.263 108.764 108.800 0.378 0.000 2.506 553 G HA2 0.465 4.425 3.960 0.000 0.000 0.292 553 G HA3 0.465 4.425 3.960 0.000 0.000 0.292 553 G C -1.410 173.604 174.900 0.190 0.000 1.425 553 G CA -0.515 44.814 45.100 0.381 0.000 0.788 553 G HN 0.168 nan 8.290 nan 0.000 0.490 554 I N -2.798 117.929 120.570 0.262 0.000 2.828 554 I HA 0.905 5.075 4.170 0.000 0.000 0.302 554 I C -1.800 174.510 176.117 0.323 0.000 1.101 554 I CA -1.272 60.133 61.300 0.173 0.000 1.031 554 I CB 2.694 40.731 38.000 0.061 0.000 1.231 554 I HN 0.402 nan 8.210 nan 0.000 0.427 555 F N 3.030 122.985 119.950 0.009 0.000 2.529 555 F HA 0.676 5.203 4.527 0.000 0.000 0.320 555 F C -0.502 175.262 175.800 -0.061 0.000 1.118 555 F CA -0.741 57.246 58.000 -0.022 0.000 0.915 555 F CB 2.025 41.020 39.000 -0.009 0.000 1.161 555 F HN 0.635 nan 8.300 nan 0.000 0.445 556 S N 4.020 119.484 115.700 -0.394 0.000 2.472 556 S HA 0.756 5.227 4.470 0.000 0.000 0.303 556 S C -0.861 173.319 174.600 -0.699 0.000 1.099 556 S CA -0.199 57.690 58.200 -0.520 0.000 1.077 556 S CB 1.240 64.060 63.200 -0.634 0.000 1.031 556 S HN 0.906 nan 8.310 nan 0.000 0.487 557 T N 2.553 116.830 114.554 -0.461 0.000 2.993 557 T HA 0.587 4.937 4.350 0.000 0.000 0.312 557 T C -0.511 174.236 174.700 0.077 0.000 1.115 557 T CA 0.521 62.470 62.100 -0.252 0.000 1.027 557 T CB 0.822 69.386 68.868 -0.506 0.000 1.116 557 T HN 2.090 nan 8.240 nan 0.000 0.464 558 A N 4.024 127.021 122.820 0.294 0.000 2.734 558 A HA -0.110 4.210 4.320 0.000 0.000 0.294 558 A C 0.824 178.445 177.584 0.062 0.000 1.455 558 A CA 0.799 53.019 52.037 0.304 0.000 0.730 558 A CB -2.183 17.003 19.000 0.310 0.000 1.077 558 A HN 0.854 nan 8.150 nan 0.000 0.448 559 N N -0.753 118.039 118.700 0.152 0.000 2.236 559 N HA 0.062 4.802 4.740 0.000 0.000 0.196 559 N C 1.390 176.935 175.510 0.059 0.000 1.114 559 N CA 1.039 54.065 53.050 -0.041 0.000 0.859 559 N CB -0.145 38.435 38.487 0.155 0.000 0.982 559 N HN 0.974 nan 8.380 nan 0.000 0.493 560 Y N 0.579 121.147 120.300 0.447 0.000 2.241 560 Y HA -0.151 4.399 4.550 0.000 0.000 0.286 560 Y C 2.117 178.224 175.900 0.345 0.000 1.166 560 Y CA 0.795 59.146 58.100 0.418 0.000 1.203 560 Y CB -1.223 37.425 38.460 0.314 0.000 0.977 560 Y HN 0.169 nan 8.280 nan 0.000 0.529 561 W N 0.289 121.528 121.300 -0.101 0.000 3.256 561 W HA 0.399 5.059 4.660 0.000 0.000 0.269 561 W C -0.299 176.278 176.519 0.096 0.000 1.310 561 W CA -0.337 57.035 57.345 0.045 0.000 1.673 561 W CB -0.228 29.177 29.460 -0.092 0.000 1.115 561 W HN 0.204 nan 8.180 nan 0.000 0.686 562 I N 0.560 120.879 120.570 -0.420 0.000 2.834 562 I HA 0.241 4.411 4.170 0.000 0.000 0.276 562 I C -1.316 174.729 176.117 -0.119 0.000 1.522 562 I CA -1.623 59.474 61.300 -0.339 0.000 0.858 562 I CB -0.058 37.466 38.000 -0.793 0.000 1.585 562 I HN 0.137 nan 8.210 nan 0.000 0.574 563 W N 7.596 128.846 121.300 -0.084 0.000 2.081 563 W HA 0.616 5.276 4.660 0.000 0.000 0.433 563 W C 0.238 176.769 176.519 0.019 0.000 0.876 563 W CA -0.467 56.880 57.345 0.004 0.000 1.631 563 W CB 0.664 30.164 29.460 0.066 0.000 1.757 563 W HN 0.624 nan 8.180 nan 0.000 0.298 564 A N 3.736 126.437 122.820 -0.197 0.000 2.507 564 A HA -0.090 4.230 4.320 0.000 0.000 0.235 564 A C 1.399 178.901 177.584 -0.137 0.000 1.070 564 A CA 0.200 52.155 52.037 -0.136 0.000 0.768 564 A CB 0.403 19.320 19.000 -0.139 0.000 1.011 564 A HN 0.695 nan 8.150 nan 0.000 0.502 565 N N 1.011 119.680 118.700 -0.052 0.000 2.132 565 N HA -0.167 4.573 4.740 0.000 0.000 0.191 565 N C 0.458 175.936 175.510 -0.053 0.000 1.015 565 N CA 1.896 54.933 53.050 -0.021 0.000 0.864 565 N CB -0.111 38.373 38.487 -0.005 0.000 1.006 565 N HN 0.822 nan 8.380 nan 0.000 0.430 566 D N -0.642 119.698 120.400 -0.099 0.000 2.593 566 D HA 0.087 4.727 4.640 0.000 0.000 0.241 566 D C 1.362 177.529 176.300 -0.222 0.000 1.257 566 D CA -0.309 53.617 54.000 -0.124 0.000 0.828 566 D CB -0.618 40.113 40.800 -0.115 0.000 1.049 566 D HN 0.220 nan 8.370 nan 0.000 0.490 567 I N 0.507 120.889 120.570 -0.313 0.000 2.208 567 I HA -0.323 3.847 4.170 0.000 0.000 0.245 567 I C 1.466 177.279 176.117 -0.506 0.000 1.097 567 I CA 1.591 62.563 61.300 -0.546 0.000 1.363 567 I CB 0.406 37.885 38.000 -0.870 0.000 1.051 567 I HN -0.138 nan 8.210 nan 0.000 0.413 568 E N 0.765 120.817 120.200 -0.246 0.000 2.106 568 E HA -0.176 4.174 4.350 0.000 0.000 0.192 568 E C 1.902 178.447 176.600 -0.091 0.000 0.984 568 E CA 1.107 57.463 56.400 -0.072 0.000 0.806 568 E CB -0.244 29.534 29.700 0.129 0.000 0.750 568 E HN 0.470 nan 8.360 nan 0.000 0.458 569 N N 0.584 119.210 118.700 -0.124 0.000 2.120 569 N HA -0.126 4.614 4.740 0.000 0.000 0.188 569 N C 1.413 176.758 175.510 -0.274 0.000 1.024 569 N CA 0.901 53.871 53.050 -0.134 0.000 0.852 569 N CB -0.030 38.385 38.487 -0.120 0.000 1.003 569 N HN 0.041 nan 8.380 nan 0.000 0.424 570 K N 0.991 121.132 120.400 -0.431 0.000 2.097 570 K HA 0.092 4.412 4.320 0.000 0.000 0.205 570 K C 1.900 177.926 176.600 -0.957 0.000 1.050 570 K CA 0.695 56.539 56.287 -0.737 0.000 0.938 570 K CB -0.351 31.704 32.500 -0.742 0.000 0.718 570 K HN 0.141 nan 8.250 nan 0.000 0.442 571 A N 1.453 123.849 122.820 -0.707 0.000 1.930 571 A HA -0.036 4.284 4.320 0.000 0.000 0.217 571 A C 2.406 179.860 177.584 -0.218 0.000 1.175 571 A CA 1.798 53.451 52.037 -0.640 0.000 0.627 571 A CB -0.497 17.967 19.000 -0.894 0.000 0.815 571 A HN 0.272 nan 8.150 nan 0.000 0.443 572 A N 0.257 123.096 122.820 0.032 0.000 1.902 572 A HA -0.202 4.118 4.320 0.000 0.000 0.217 572 A C 1.760 179.295 177.584 -0.082 0.000 1.181 572 A CA 1.925 54.057 52.037 0.159 0.000 0.623 572 A CB -0.589 18.497 19.000 0.143 0.000 0.818 572 A HN 0.455 nan 8.150 nan 0.000 0.443 573 D N -1.206 119.019 120.400 -0.293 0.000 2.144 573 D HA -0.138 4.502 4.640 0.000 0.000 0.199 573 D C 1.689 177.776 176.300 -0.355 0.000 0.984 573 D CA 1.330 55.123 54.000 -0.345 0.000 0.834 573 D CB -0.419 40.109 40.800 -0.452 0.000 0.955 573 D HN 0.578 nan 8.370 nan 0.000 0.465 574 Y N 0.508 120.531 120.300 -0.462 0.000 2.200 574 Y HA -0.074 4.476 4.550 0.000 0.000 0.290 574 Y C 2.213 177.802 175.900 -0.518 0.000 1.137 574 Y CA 0.136 57.859 58.100 -0.628 0.000 1.163 574 Y CB -0.879 36.804 38.460 -1.295 0.000 0.988 574 Y HN -0.038 nan 8.280 nan 0.000 0.518 575 L N 0.718 121.769 121.223 -0.287 0.000 2.046 575 L HA -0.162 4.178 4.340 0.000 0.000 0.208 575 L C 2.324 179.100 176.870 -0.156 0.000 1.077 575 L CA 1.883 56.754 54.840 0.052 0.000 0.747 575 L CB -0.801 41.481 42.059 0.371 0.000 0.896 575 L HN 0.138 nan 8.230 nan 0.000 0.432 576 K N -1.351 118.893 120.400 -0.261 0.000 2.057 576 K HA -0.151 4.169 4.320 0.000 0.000 0.207 576 K C 2.098 178.450 176.600 -0.414 0.000 1.049 576 K CA 1.601 57.550 56.287 -0.563 0.000 0.931 576 K CB -0.283 32.033 32.500 -0.307 0.000 0.714 576 K HN 0.259 nan 8.250 nan 0.000 0.440 577 V N 0.548 120.335 119.914 -0.211 0.000 2.515 577 V HA -0.200 3.920 4.120 0.000 0.000 0.250 577 V C 1.806 177.795 176.094 -0.175 0.000 1.058 577 V CA 2.091 64.320 62.300 -0.119 0.000 1.064 577 V CB -0.108 31.731 31.823 0.026 0.000 0.675 577 V HN 0.380 nan 8.190 nan 0.000 0.461 578 S N 0.301 115.925 115.700 -0.127 0.000 2.345 578 S HA -0.090 4.380 4.470 0.000 0.000 0.220 578 S C 2.173 176.524 174.600 -0.414 0.000 1.031 578 S CA 1.390 59.445 58.200 -0.241 0.000 0.996 578 S CB -0.551 62.703 63.200 0.089 0.000 0.882 578 S HN 0.787 nan 8.310 nan 0.000 0.445 579 A N 1.855 124.452 122.820 -0.372 0.000 1.908 579 A HA -0.173 4.147 4.320 0.000 0.000 0.218 579 A C 1.992 179.353 177.584 -0.372 0.000 1.181 579 A CA 1.941 53.740 52.037 -0.396 0.000 0.627 579 A CB -0.602 18.086 19.000 -0.520 0.000 0.818 579 A HN 0.501 nan 8.150 nan 0.000 0.445 580 K N -0.406 119.765 120.400 -0.382 0.000 2.152 580 K HA -0.183 4.137 4.320 0.000 0.000 0.206 580 K C 0.834 177.260 176.600 -0.289 0.000 1.048 580 K CA 1.899 58.019 56.287 -0.278 0.000 0.933 580 K CB -0.208 32.155 32.500 -0.229 0.000 0.721 580 K HN 0.588 nan 8.250 nan 0.000 0.447 581 N N -1.341 117.101 118.700 -0.430 0.000 2.184 581 N HA 0.135 4.875 4.740 0.000 0.000 0.206 581 N C 0.123 175.362 175.510 -0.452 0.000 1.151 581 N CA 0.458 53.222 53.050 -0.477 0.000 0.878 581 N CB 1.489 39.518 38.487 -0.764 0.000 1.014 581 N HN 0.336 nan 8.380 nan 0.000 0.512 582 G N -0.055 108.489 108.800 -0.427 0.000 2.153 582 G HA2 -0.228 3.732 3.960 0.000 0.000 0.252 582 G HA3 -0.228 3.732 3.960 0.000 0.000 0.252 582 G C 0.429 175.056 174.900 -0.455 0.000 0.994 582 G CA 0.117 44.980 45.100 -0.394 0.000 0.698 582 G HN 0.515 nan 8.290 nan 0.000 0.521 583 G N -1.435 107.057 108.800 -0.513 0.000 2.535 583 G HA2 0.624 4.585 3.960 0.000 0.000 0.303 583 G HA3 0.624 4.585 3.960 0.000 0.000 0.303 583 G C -0.667 174.057 174.900 -0.293 0.000 1.237 583 G CA -1.031 43.909 45.100 -0.267 0.000 0.986 583 G HN 0.265 nan 8.290 nan 0.000 0.494 584 Y N -1.103 119.292 120.300 0.159 0.000 2.409 584 Y HA 0.454 5.004 4.550 0.000 0.000 0.339 584 Y C -0.431 175.669 175.900 0.332 0.000 1.033 584 Y CA -0.695 57.528 58.100 0.204 0.000 1.094 584 Y CB 2.097 40.670 38.460 0.188 0.000 1.210 584 Y HN 0.395 nan 8.280 nan 0.000 0.456 585 F N 4.963 125.107 119.950 0.323 0.000 2.411 585 F HA 0.581 5.108 4.527 0.000 0.000 0.355 585 F C -0.903 175.086 175.800 0.315 0.000 1.117 585 F CA -1.706 56.459 58.000 0.275 0.000 1.139 585 F CB 0.066 39.215 39.000 0.248 0.000 1.120 585 F HN 0.297 nan 8.300 nan 0.000 0.493 586 I N 6.535 127.079 120.570 -0.042 0.000 2.378 586 I HA 0.206 4.376 4.170 0.000 0.000 0.291 586 I C -1.358 174.628 176.117 -0.218 0.000 0.992 586 I CA -0.616 60.671 61.300 -0.022 0.000 1.154 586 I CB 1.309 39.434 38.000 0.208 0.000 1.315 586 I HN 0.586 nan 8.210 nan 0.000 0.448 587 W N 7.072 128.044 121.300 -0.547 0.000 2.475 587 W HA 0.705 5.365 4.660 0.000 0.000 0.320 587 W C -1.010 175.455 176.519 -0.089 0.000 1.022 587 W CA -1.640 55.355 57.345 -0.583 0.000 1.240 587 W CB 1.651 30.459 29.460 -1.085 0.000 1.328 587 W HN 0.470 nan 8.180 nan 0.000 0.439 588 A N 4.595 127.669 122.820 0.424 0.000 2.249 588 A HA 0.637 4.957 4.320 0.000 0.000 0.314 588 A C -0.876 176.981 177.584 0.456 0.000 1.290 588 A CA -0.184 52.108 52.037 0.425 0.000 0.893 588 A CB 0.878 20.143 19.000 0.442 0.000 1.165 588 A HN 0.496 nan 8.150 nan 0.000 0.530 589 E N 0.976 121.422 120.200 0.410 0.000 2.390 589 E HA 0.566 4.916 4.350 0.000 0.000 0.277 589 E C -1.229 175.567 176.600 0.326 0.000 0.939 589 E CA -0.415 56.231 56.400 0.411 0.000 0.769 589 E CB 1.700 31.514 29.700 0.189 0.000 1.251 589 E HN 0.565 nan 8.360 nan 0.000 0.450 590 Q N 1.216 121.195 119.800 0.298 0.000 2.342 590 Q HA 0.447 4.787 4.340 0.000 0.000 0.267 590 Q C -0.592 175.417 176.000 0.015 0.000 1.038 590 Q CA -0.484 55.353 55.803 0.057 0.000 0.832 590 Q CB 1.420 30.016 28.738 -0.236 0.000 1.323 590 Q HN 0.453 nan 8.270 nan 0.000 0.448 591 N N 1.997 120.694 118.700 -0.006 0.000 2.530 591 N HA -0.006 4.734 4.740 0.000 0.000 0.216 591 N C -0.883 174.609 175.510 -0.030 0.000 1.315 591 N CA 0.144 53.195 53.050 0.001 0.000 0.858 591 N CB -0.233 38.300 38.487 0.078 0.000 1.138 591 N HN 0.418 nan 8.380 nan 0.000 0.473 592 N N -0.124 118.548 118.700 -0.046 0.000 2.479 592 N HA 0.214 4.954 4.740 0.000 0.000 0.257 592 N C 0.953 176.484 175.510 0.036 0.000 1.232 592 N CA 0.945 53.997 53.050 0.002 0.000 0.920 592 N CB 0.491 39.011 38.487 0.055 0.000 1.105 592 N HN 0.248 nan 8.380 nan 0.000 0.444 593 G N 1.063 109.880 108.800 0.028 0.000 2.379 593 G HA2 -0.343 3.617 3.960 0.000 0.000 0.297 593 G HA3 -0.343 3.617 3.960 0.000 0.000 0.297 593 G C 0.250 175.082 174.900 -0.115 0.000 1.004 593 G CA 0.931 46.024 45.100 -0.012 0.000 0.921 593 G HN 0.787 nan 8.290 nan 0.000 0.511 594 S N -3.098 112.544 115.700 -0.095 0.000 3.476 594 S HA -0.266 4.204 4.470 0.000 0.000 0.309 594 S C 2.240 176.674 174.600 -0.278 0.000 1.222 594 S CA 1.483 59.608 58.200 -0.125 0.000 0.922 594 S CB -1.673 61.459 63.200 -0.112 0.000 1.023 594 S HN 2.249 nan 8.310 nan 0.000 0.591 595 A N 1.275 123.873 122.820 -0.370 0.000 1.892 595 A HA -0.139 4.181 4.320 0.000 0.000 0.218 595 A C 1.953 179.253 177.584 -0.473 0.000 1.188 595 A CA 1.881 53.463 52.037 -0.759 0.000 0.631 595 A CB -0.414 18.311 19.000 -0.458 0.000 0.822 595 A HN 0.579 nan 8.150 nan 0.000 0.447 596 I N -0.057 120.383 120.570 -0.218 0.000 2.315 596 I HA -0.184 3.986 4.170 0.000 0.000 0.248 596 I C 2.255 178.286 176.117 -0.142 0.000 1.117 596 I CA 1.445 62.631 61.300 -0.190 0.000 1.404 596 I CB -1.786 36.097 38.000 -0.195 0.000 1.071 596 I HN 0.470 nan 8.210 nan 0.000 0.419 597 E N 1.260 121.343 120.200 -0.194 0.000 2.031 597 E HA -0.208 4.142 4.350 0.000 0.000 0.193 597 E C 2.163 178.753 176.600 -0.017 0.000 0.994 597 E CA 1.221 57.530 56.400 -0.152 0.000 0.800 597 E CB -0.129 29.493 29.700 -0.130 0.000 0.752 597 E HN 0.449 nan 8.360 nan 0.000 0.447 598 K N 0.674 121.034 120.400 -0.067 0.000 2.063 598 K HA -0.169 4.151 4.320 0.000 0.000 0.208 598 K C 2.273 179.029 176.600 0.260 0.000 1.048 598 K CA 1.160 57.474 56.287 0.046 0.000 0.928 598 K CB -0.271 32.135 32.500 -0.157 0.000 0.713 598 K HN 0.085 nan 8.250 nan 0.000 0.442 599 A N 0.680 123.675 122.820 0.291 0.000 1.948 599 A HA -0.172 4.148 4.320 0.000 0.000 0.220 599 A C 1.687 179.374 177.584 0.173 0.000 1.177 599 A CA 1.522 53.755 52.037 0.328 0.000 0.636 599 A CB -0.565 18.465 19.000 0.049 0.000 0.815 599 A HN 0.272 nan 8.150 nan 0.000 0.449 600 F N -1.779 118.335 119.950 0.273 0.000 2.727 600 F HA 0.396 4.923 4.527 0.000 0.000 0.302 600 F C 1.707 177.591 175.800 0.139 0.000 1.097 600 F CA 0.723 58.850 58.000 0.212 0.000 1.330 600 F CB 0.700 39.719 39.000 0.031 0.000 1.084 600 F HN 0.360 nan 8.300 nan 0.000 0.578 601 G N -0.096 108.858 108.800 0.256 0.000 2.198 601 G HA2 -0.234 3.726 3.960 0.000 0.000 0.156 601 G HA3 -0.234 3.726 3.960 0.000 0.000 0.156 601 G C 1.231 176.208 174.900 0.128 0.000 1.012 601 G CA 0.179 45.392 45.100 0.188 0.000 0.692 601 G HN 0.241 nan 8.290 nan 0.000 0.492 602 K N 0.292 120.753 120.400 0.100 0.000 2.077 602 K HA -0.179 4.141 4.320 0.000 0.000 0.213 602 K C 1.473 178.107 176.600 0.055 0.000 1.051 602 K CA 1.929 58.245 56.287 0.048 0.000 0.929 602 K CB -0.128 32.376 32.500 0.007 0.000 0.715 602 K HN 0.304 nan 8.250 nan 0.000 0.451 603 N N -0.814 117.931 118.700 0.077 0.000 2.276 603 N HA 0.106 4.846 4.740 0.000 0.000 0.212 603 N C 0.312 175.874 175.510 0.087 0.000 1.127 603 N CA 0.854 53.950 53.050 0.076 0.000 0.834 603 N CB 1.153 39.690 38.487 0.083 0.000 1.014 603 N HN 0.517 nan 8.380 nan 0.000 0.491 604 G N 0.262 109.117 108.800 0.092 0.000 2.176 604 G HA2 -0.230 3.730 3.960 0.000 0.000 0.232 604 G HA3 -0.230 3.730 3.960 0.000 0.000 0.232 604 G C -0.131 174.828 174.900 0.100 0.000 0.986 604 G CA -0.313 44.839 45.100 0.086 0.000 0.643 604 G HN 0.139 nan 8.290 nan 0.000 0.522 605 K N 1.229 121.706 120.400 0.128 0.000 2.257 605 K HA 0.496 4.816 4.320 0.000 0.000 0.270 605 K C 1.301 177.996 176.600 0.159 0.000 1.098 605 K CA -0.314 56.054 56.287 0.136 0.000 0.943 605 K CB 0.449 33.046 32.500 0.161 0.000 1.316 605 K HN 0.699 nan 8.250 nan 0.000 0.447 606 I N -1.359 119.293 120.570 0.136 0.000 3.976 606 I HA 0.194 4.364 4.170 0.000 0.000 0.337 606 I C 1.386 177.596 176.117 0.155 0.000 1.359 606 I CA -0.134 61.257 61.300 0.152 0.000 1.098 606 I CB 0.552 38.625 38.000 0.121 0.000 1.027 606 I HN 0.219 nan 8.210 nan 0.000 0.394 607 A N 1.744 124.652 122.820 0.148 0.000 1.902 607 A HA -0.190 4.130 4.320 0.000 0.000 0.217 607 A C 2.079 179.785 177.584 0.203 0.000 1.181 607 A CA 1.657 53.776 52.037 0.137 0.000 0.623 607 A CB -0.852 18.204 19.000 0.094 0.000 0.818 607 A HN 0.586 nan 8.150 nan 0.000 0.443 608 F N 0.467 120.468 119.950 0.085 0.000 2.163 608 F HA -0.108 4.419 4.527 0.000 0.000 0.297 608 F C 2.444 178.341 175.800 0.162 0.000 1.094 608 F CA 1.809 59.877 58.000 0.114 0.000 1.290 608 F CB -0.482 38.586 39.000 0.113 0.000 1.017 608 F HN 0.419 nan 8.300 nan 0.000 0.483 609 Q N 0.661 120.553 119.800 0.154 0.000 2.133 609 Q HA -0.286 4.054 4.340 0.000 0.000 0.208 609 Q C 1.964 178.044 176.000 0.132 0.000 0.991 609 Q CA 2.385 58.309 55.803 0.202 0.000 0.867 609 Q CB -0.157 28.745 28.738 0.274 0.000 0.911 609 Q HN 0.447 nan 8.270 nan 0.000 0.417 610 K N -0.318 120.145 120.400 0.105 0.000 2.167 610 K HA -0.031 4.289 4.320 0.000 0.000 0.203 610 K C 2.305 178.933 176.600 0.046 0.000 1.052 610 K CA 0.946 57.277 56.287 0.073 0.000 0.956 610 K CB -0.106 32.435 32.500 0.068 0.000 0.735 610 K HN 0.055 nan 8.250 nan 0.000 0.451 611 S N 0.792 116.530 115.700 0.064 0.000 2.356 611 S HA -0.124 4.346 4.470 0.000 0.000 0.223 611 S C 2.024 176.687 174.600 0.104 0.000 1.032 611 S CA 1.123 59.402 58.200 0.132 0.000 1.005 611 S CB -0.180 63.137 63.200 0.194 0.000 0.867 611 S HN 0.071 nan 8.310 nan 0.000 0.449 612 V N 2.458 122.369 119.914 -0.004 0.000 2.407 612 V HA -0.159 3.961 4.120 0.000 0.000 0.248 612 V C 2.200 178.437 176.094 0.238 0.000 1.055 612 V CA 2.077 64.460 62.300 0.138 0.000 1.049 612 V CB -0.831 31.070 31.823 0.130 0.000 0.662 612 V HN 0.470 nan 8.190 nan 0.000 0.455 613 D N 0.055 120.538 120.400 0.139 0.000 2.172 613 D HA -0.197 4.443 4.640 0.000 0.000 0.196 613 D C 2.233 178.588 176.300 0.091 0.000 0.999 613 D CA 1.495 55.553 54.000 0.096 0.000 0.856 613 D CB -0.105 40.721 40.800 0.042 0.000 0.934 613 D HN 0.470 nan 8.370 nan 0.000 0.453 614 K N -0.955 119.394 120.400 -0.085 0.000 2.128 614 K HA -0.017 4.303 4.320 0.000 0.000 0.202 614 K C 0.867 177.278 176.600 -0.315 0.000 1.050 614 K CA 0.558 56.626 56.287 -0.366 0.000 0.966 614 K CB 0.261 32.172 32.500 -0.982 0.000 0.759 614 K HN 0.185 nan 8.250 nan 0.000 0.454 615 Y N -0.100 120.270 120.300 0.117 0.000 2.682 615 Y HA 0.056 4.606 4.550 0.000 0.000 0.251 615 Y C 1.194 177.128 175.900 0.057 0.000 1.172 615 Y CA -1.432 56.680 58.100 0.020 0.000 1.186 615 Y CB -0.340 38.141 38.460 0.035 0.000 1.216 615 Y HN 0.239 nan 8.280 nan 0.000 0.540 616 W N 0.872 122.300 121.300 0.213 0.000 2.364 616 W HA -0.150 4.510 4.660 0.000 0.000 0.281 616 W C 0.753 177.458 176.519 0.310 0.000 1.219 616 W CA 0.952 58.461 57.345 0.273 0.000 1.220 616 W CB -0.576 29.022 29.460 0.229 0.000 1.127 616 W HN 0.091 nan 8.180 nan 0.000 0.556 617 K N 0.782 120.720 120.400 -0.770 0.000 2.442 617 K HA -0.098 4.222 4.320 0.000 0.000 0.198 617 K C 1.075 177.459 176.600 -0.360 0.000 1.044 617 K CA 1.018 56.860 56.287 -0.741 0.000 0.948 617 K CB -0.273 31.658 32.500 -0.948 0.000 0.762 617 K HN 0.289 nan 8.250 nan 0.000 0.472 618 N N 0.728 119.370 118.700 -0.098 0.000 2.214 618 N HA 0.026 4.766 4.740 0.000 0.000 0.214 618 N C -0.689 175.028 175.510 0.345 0.000 1.132 618 N CA -0.034 52.982 53.050 -0.058 0.000 0.856 618 N CB 0.560 38.944 38.487 -0.171 0.000 1.020 618 N HN 0.015 nan 8.380 nan 0.000 0.509 619 L N 1.730 123.244 121.223 0.485 0.000 2.317 619 L HA 0.512 4.852 4.340 0.000 0.000 0.281 619 L C -0.992 176.225 176.870 0.577 0.000 1.024 619 L CA -0.487 54.691 54.840 0.562 0.000 0.810 619 L CB 1.179 43.608 42.059 0.617 0.000 1.240 619 L HN -0.128 nan 8.230 nan 0.000 0.427 620 I N 5.351 126.171 120.570 0.416 0.000 2.436 620 I HA 0.319 4.489 4.170 0.000 0.000 0.289 620 I C -0.862 175.427 176.117 0.286 0.000 1.010 620 I CA -0.294 61.212 61.300 0.343 0.000 1.098 620 I CB 1.342 39.456 38.000 0.191 0.000 1.266 620 I HN 0.525 nan 8.210 nan 0.000 0.434 621 F N 6.462 126.622 119.950 0.351 0.000 2.458 621 F HA 0.611 5.138 4.527 0.000 0.000 0.336 621 F C -0.152 175.812 175.800 0.273 0.000 1.114 621 F CA -0.585 57.608 58.000 0.321 0.000 0.987 621 F CB 1.639 40.862 39.000 0.372 0.000 1.130 621 F HN 0.295 nan 8.300 nan 0.000 0.458 622 M N 5.677 125.624 119.600 0.578 0.000 2.530 622 M HA 0.369 4.849 4.480 0.000 0.000 0.307 622 M C -0.808 175.706 176.300 0.356 0.000 1.161 622 M CA -1.058 54.434 55.300 0.320 0.000 0.903 622 M CB 2.077 34.750 32.600 0.123 0.000 1.711 622 M HN 0.457 nan 8.290 nan 0.000 0.451 623 F N 0.449 120.577 119.950 0.298 0.000 2.435 623 F HA 0.682 5.209 4.527 0.000 0.000 0.316 623 F C -0.162 175.768 175.800 0.215 0.000 1.220 623 F CA -0.806 57.324 58.000 0.216 0.000 1.241 623 F CB 0.317 39.413 39.000 0.160 0.000 1.234 623 F HN 0.453 nan 8.300 nan 0.000 0.569 624 K N 1.814 122.567 120.400 0.588 0.000 2.723 624 K HA 0.239 4.559 4.320 0.000 0.000 0.229 624 K C -0.763 176.068 176.600 0.384 0.000 1.022 624 K CA -0.441 56.122 56.287 0.460 0.000 1.045 624 K CB -0.245 32.513 32.500 0.430 0.000 1.227 624 K HN 0.713 nan 8.250 nan 0.000 0.516 625 N N 1.673 120.630 118.700 0.427 0.000 2.370 625 N HA -0.042 4.698 4.740 0.000 0.000 0.198 625 N C 0.187 175.803 175.510 0.177 0.000 1.156 625 N CA 0.405 53.580 53.050 0.208 0.000 0.839 625 N CB 0.022 38.568 38.487 0.098 0.000 0.989 625 N HN 0.484 nan 8.380 nan 0.000 0.468 626 T N 1.173 115.871 114.554 0.241 0.000 2.620 626 T HA -0.113 4.237 4.350 0.000 0.000 0.267 626 T C -1.502 173.308 174.700 0.184 0.000 1.044 626 T CA 1.518 63.774 62.100 0.260 0.000 1.161 626 T CB -1.276 67.770 68.868 0.297 0.000 0.862 626 T HN 0.465 nan 8.240 nan 0.000 0.438 627 P HA 0.446 nan 4.420 nan 0.000 0.220 627 P C 0.159 177.454 177.300 -0.008 0.000 1.806 627 P CA 0.056 63.168 63.100 0.019 0.000 0.976 627 P CB -0.029 31.581 31.700 -0.149 0.000 1.952 628 A N 2.130 124.973 122.820 0.039 0.000 2.066 628 A HA 0.057 4.377 4.320 0.000 0.000 0.218 628 A C 2.180 179.754 177.584 -0.017 0.000 1.157 628 A CA 1.303 53.346 52.037 0.010 0.000 0.670 628 A CB -0.840 18.189 19.000 0.050 0.000 0.804 628 A HN 0.374 nan 8.150 nan 0.000 0.453 629 A N -0.143 122.670 122.820 -0.012 0.000 2.070 629 A HA -0.072 4.248 4.320 0.000 0.000 0.220 629 A C 1.727 179.295 177.584 -0.027 0.000 1.159 629 A CA 1.727 53.747 52.037 -0.028 0.000 0.656 629 A CB -0.269 18.712 19.000 -0.032 0.000 0.800 629 A HN 0.465 nan 8.150 nan 0.000 0.453 630 E N -1.335 118.849 120.200 -0.027 0.000 2.442 630 E HA 0.286 4.636 4.350 0.000 0.000 0.195 630 E C 1.214 177.786 176.600 -0.048 0.000 1.030 630 E CA 0.681 57.064 56.400 -0.029 0.000 0.869 630 E CB -0.119 29.567 29.700 -0.022 0.000 0.857 630 E HN 0.689 nan 8.360 nan 0.000 0.505 631 G N 1.257 110.020 108.800 -0.061 0.000 2.176 631 G HA2 -0.371 3.589 3.960 0.000 0.000 0.252 631 G HA3 -0.371 3.589 3.960 0.000 0.000 0.252 631 G C 0.232 175.075 174.900 -0.096 0.000 1.024 631 G CA 0.496 45.552 45.100 -0.073 0.000 0.755 631 G HN 0.391 nan 8.290 nan 0.000 0.507 632 N N -0.039 118.593 118.700 -0.112 0.000 2.295 632 N HA 0.281 5.021 4.740 0.000 0.000 0.221 632 N C 1.138 176.544 175.510 -0.173 0.000 1.129 632 N CA 0.143 53.113 53.050 -0.133 0.000 0.836 632 N CB 0.224 38.644 38.487 -0.112 0.000 1.040 632 N HN 0.356 nan 8.380 nan 0.000 0.494 633 D N 0.165 120.447 120.400 -0.198 0.000 2.092 633 D HA -0.201 4.439 4.640 0.000 0.000 0.193 633 D C 2.136 178.256 176.300 -0.300 0.000 0.994 633 D CA 1.564 55.391 54.000 -0.288 0.000 0.828 633 D CB -0.128 40.480 40.800 -0.320 0.000 0.963 633 D HN 0.259 nan 8.370 nan 0.000 0.450 634 S N -0.335 115.215 115.700 -0.249 0.000 2.371 634 S HA -0.154 4.316 4.470 0.000 0.000 0.224 634 S C 2.111 176.543 174.600 -0.280 0.000 1.029 634 S CA 1.714 59.784 58.200 -0.216 0.000 0.978 634 S CB -1.022 62.105 63.200 -0.122 0.000 0.833 634 S HN 0.389 nan 8.310 nan 0.000 0.466 635 T N -0.366 113.983 114.554 -0.342 0.000 2.857 635 T HA -0.059 4.291 4.350 0.000 0.000 0.266 635 T C 1.914 176.347 174.700 -0.445 0.000 1.048 635 T CA 1.671 63.368 62.100 -0.673 0.000 1.139 635 T CB -1.426 66.925 68.868 -0.861 0.000 0.874 635 T HN 0.428 nan 8.240 nan 0.000 0.455 636 T N 1.864 116.283 114.554 -0.225 0.000 2.708 636 T HA -0.077 4.273 4.350 0.000 0.000 0.266 636 T C 1.863 176.536 174.700 -0.045 0.000 1.037 636 T CA 1.612 63.680 62.100 -0.054 0.000 1.146 636 T CB -0.367 68.501 68.868 -0.001 0.000 0.865 636 T HN 0.631 nan 8.240 nan 0.000 0.435 637 E N 0.652 120.782 120.200 -0.116 0.000 2.110 637 E HA -0.137 4.213 4.350 0.000 0.000 0.193 637 E C 2.394 178.847 176.600 -0.246 0.000 0.988 637 E CA 1.110 57.469 56.400 -0.067 0.000 0.804 637 E CB -0.188 29.486 29.700 -0.044 0.000 0.745 637 E HN 0.367 nan 8.360 nan 0.000 0.458 638 S N -0.846 114.694 115.700 -0.266 0.000 2.365 638 S HA -0.212 4.258 4.470 0.000 0.000 0.225 638 S C 1.820 176.289 174.600 -0.218 0.000 1.039 638 S CA 1.413 59.444 58.200 -0.280 0.000 1.033 638 S CB -0.430 62.632 63.200 -0.230 0.000 0.887 638 S HN 0.422 nan 8.310 nan 0.000 0.447 639 Y N 1.444 121.658 120.300 -0.144 0.000 2.145 639 Y HA -0.036 4.514 4.550 0.000 0.000 0.286 639 Y C 2.655 178.387 175.900 -0.279 0.000 1.145 639 Y CA 1.021 59.001 58.100 -0.200 0.000 1.148 639 Y CB -0.805 37.553 38.460 -0.171 0.000 0.981 639 Y HN 0.271 nan 8.280 nan 0.000 0.507 640 M N 0.118 119.643 119.600 -0.125 0.000 2.073 640 M HA -0.264 4.216 4.480 0.000 0.000 0.258 640 M C 2.224 178.173 176.300 -0.585 0.000 1.070 640 M CA 1.679 56.840 55.300 -0.230 0.000 1.103 640 M CB -1.263 31.296 32.600 -0.069 0.000 1.321 640 M HN 0.203 nan 8.290 nan 0.000 0.405 641 K N -0.217 119.596 120.400 -0.978 0.000 2.026 641 K HA -0.114 4.206 4.320 0.000 0.000 0.208 641 K C 2.063 178.534 176.600 -0.214 0.000 1.048 641 K CA 1.640 57.409 56.287 -0.864 0.000 0.929 641 K CB -0.439 31.659 32.500 -0.670 0.000 0.713 641 K HN 0.391 nan 8.250 nan 0.000 0.439 642 G N 1.472 110.127 108.800 -0.240 0.000 2.440 642 G HA2 -0.241 3.719 3.960 0.000 0.000 0.218 642 G HA3 -0.241 3.719 3.960 0.000 0.000 0.218 642 G C 1.511 176.507 174.900 0.159 0.000 1.154 642 G CA 0.842 45.852 45.100 -0.149 0.000 0.767 642 G HN 0.229 nan 8.290 nan 0.000 0.552 643 L N -1.337 119.923 121.223 0.062 0.000 2.083 643 L HA -0.047 4.293 4.340 0.000 0.000 0.209 643 L C 2.599 179.655 176.870 0.310 0.000 1.083 643 L CA 1.220 56.133 54.840 0.122 0.000 0.752 643 L CB -0.366 41.710 42.059 0.029 0.000 0.899 643 L HN 0.442 nan 8.230 nan 0.000 0.433 644 W N 0.882 122.250 121.300 0.112 0.000 2.379 644 W HA -0.165 4.495 4.660 -0.000 0.000 0.307 644 W C 2.182 178.797 176.519 0.160 0.000 1.200 644 W CA 1.252 58.721 57.345 0.207 0.000 1.297 644 W CB -0.364 29.255 29.460 0.264 0.000 1.140 644 W HN -0.050 nan 8.180 nan 0.000 0.507 645 L N 0.988 122.240 121.223 0.048 0.000 2.201 645 L HA -0.160 4.180 4.340 0.000 0.000 0.212 645 L C 2.331 179.143 176.870 -0.097 0.000 1.105 645 L CA 1.670 56.427 54.840 -0.138 0.000 0.775 645 L CB -0.948 41.199 42.059 0.147 0.000 0.913 645 L HN 0.111 nan 8.230 nan 0.000 0.440 646 S N -1.830 113.885 115.700 0.025 0.000 2.614 646 S HA 0.078 4.548 4.470 0.000 0.000 0.230 646 S C 0.553 174.951 174.600 -0.337 0.000 0.952 646 S CA -0.372 57.776 58.200 -0.088 0.000 0.949 646 S CB -0.158 63.110 63.200 0.115 0.000 0.786 646 S HN 0.465 nan 8.310 nan 0.000 0.478 647 N N 1.725 120.173 118.700 -0.420 0.000 2.747 647 N HA -0.155 4.585 4.740 0.000 0.000 0.249 647 N C -0.188 174.748 175.510 -0.956 0.000 1.107 647 N CA 1.020 53.492 53.050 -0.964 0.000 0.707 647 N CB -2.115 35.566 38.487 -1.343 0.000 1.054 647 N HN 0.676 nan 8.380 nan 0.000 0.555 648 H N -1.749 117.220 119.070 -0.169 0.000 2.586 648 H HA 0.248 4.804 4.556 0.000 0.000 0.273 648 H C 0.494 176.099 175.328 0.461 0.000 0.997 648 H CA 0.822 56.919 56.048 0.081 0.000 1.177 648 H CB 1.217 30.947 29.762 -0.054 0.000 1.471 648 H HN 0.209 nan 8.280 nan 0.000 0.538 649 T N -1.022 113.937 114.554 0.674 0.000 2.942 649 T HA 0.077 4.427 4.350 0.000 0.000 0.327 649 T C 0.050 175.364 174.700 1.024 0.000 1.360 649 T CA -0.611 62.007 62.100 0.863 0.000 1.055 649 T CB 1.172 70.532 68.868 0.821 0.000 1.261 649 T HN 0.042 nan 8.240 nan 0.000 0.485 650 Y N 3.050 123.841 120.300 0.819 0.000 2.145 650 Y HA 0.202 4.752 4.550 0.000 0.000 0.286 650 Y C 1.009 177.355 175.900 0.743 0.000 1.145 650 Y CA 1.578 60.117 58.100 0.732 0.000 1.148 650 Y CB 0.346 39.089 38.460 0.473 0.000 0.981 650 Y HN 0.533 nan 8.280 nan 0.000 0.507 651 Q N -1.252 118.839 119.800 0.485 0.000 2.626 651 Q HA 0.234 4.574 4.340 0.000 0.000 0.300 651 Q C -1.140 174.966 176.000 0.176 0.000 0.988 651 Q CA -0.651 55.200 55.803 0.080 0.000 0.761 651 Q CB 1.995 30.668 28.738 -0.107 0.000 1.494 651 Q HN 0.442 nan 8.270 nan 0.000 0.439 652 W N -0.822 120.286 121.300 -0.320 0.000 3.032 652 W HA 0.867 5.527 4.660 0.000 0.000 0.341 652 W C -0.950 175.425 176.519 -0.240 0.000 1.202 652 W CA -0.586 56.676 57.345 -0.137 0.000 1.132 652 W CB 1.001 30.426 29.460 -0.058 0.000 1.465 652 W HN 0.778 nan 8.180 nan 0.000 0.576 653 G N -0.446 108.304 108.800 -0.084 0.000 2.500 653 G HA2 0.583 4.543 3.960 0.000 0.000 0.299 653 G HA3 0.583 4.543 3.960 0.000 0.000 0.299 653 G C -1.496 173.107 174.900 -0.496 0.000 1.242 653 G CA -0.066 44.699 45.100 -0.559 0.000 0.859 653 G HN 1.133 nan 8.290 nan 0.000 0.481 654 G N -0.969 107.316 108.800 -0.858 0.000 2.746 654 G HA2 0.621 4.581 3.960 0.000 0.000 0.297 654 G HA3 0.621 4.581 3.960 0.000 0.000 0.297 654 G C -1.740 172.615 174.900 -0.908 0.000 1.426 654 G CA -0.540 43.551 45.100 -1.681 0.000 0.989 654 G HN 0.983 nan 8.290 nan 0.000 0.520 655 L N 2.035 122.907 121.223 -0.586 0.000 2.265 655 L HA 0.750 5.090 4.340 0.000 0.000 0.289 655 L C -0.218 176.683 176.870 0.052 0.000 1.033 655 L CA -0.798 53.937 54.840 -0.175 0.000 0.814 655 L CB 0.976 43.101 42.059 0.111 0.000 1.203 655 L HN 0.500 nan 8.230 nan 0.000 0.423 656 M N 4.929 124.502 119.600 -0.045 0.000 2.268 656 M HA 0.356 4.836 4.480 0.000 0.000 0.344 656 M C -1.171 175.306 176.300 0.295 0.000 1.106 656 M CA -0.343 55.080 55.300 0.205 0.000 1.010 656 M CB 1.547 34.239 32.600 0.155 0.000 1.649 656 M HN 0.408 nan 8.290 nan 0.000 0.443 657 D N 1.117 121.717 120.400 0.334 0.000 2.696 657 D HA 0.209 4.849 4.640 0.000 0.000 0.251 657 D C 0.787 177.320 176.300 0.388 0.000 1.188 657 D CA -0.332 53.894 54.000 0.377 0.000 0.876 657 D CB 1.633 42.668 40.800 0.391 0.000 1.334 657 D HN 0.709 nan 8.370 nan 0.000 0.540 658 T N 0.269 115.044 114.554 0.368 0.000 3.051 658 T HA -0.089 4.261 4.350 0.000 0.000 0.269 658 T C 1.568 176.506 174.700 0.396 0.000 1.127 658 T CA 0.396 62.703 62.100 0.345 0.000 1.107 658 T CB -0.404 68.674 68.868 0.351 0.000 0.898 658 T HN 0.481 nan 8.240 nan 0.000 0.517 659 W N 2.852 124.371 121.300 0.365 0.000 2.468 659 W HA 0.026 4.686 4.660 0.000 0.000 0.262 659 W C 2.378 179.142 176.519 0.410 0.000 1.241 659 W CA 0.712 58.293 57.345 0.393 0.000 1.232 659 W CB -0.102 29.519 29.460 0.267 0.000 1.124 659 W HN 0.447 nan 8.180 nan 0.000 0.597 660 K N -0.388 120.332 120.400 0.533 0.000 2.218 660 K HA -0.260 4.060 4.320 0.000 0.000 0.205 660 K C 1.897 178.724 176.600 0.379 0.000 1.046 660 K CA 1.455 57.974 56.287 0.387 0.000 0.933 660 K CB -1.258 31.418 32.500 0.293 0.000 0.728 660 K HN 0.280 nan 8.250 nan 0.000 0.454 661 W N 1.176 122.618 121.300 0.236 0.000 2.388 661 W HA -0.207 4.453 4.660 0.000 0.000 0.294 661 W C 1.891 178.545 176.519 0.225 0.000 1.212 661 W CA 1.306 58.753 57.345 0.170 0.000 1.271 661 W CB -0.180 29.353 29.460 0.122 0.000 1.126 661 W HN 0.195 nan 8.180 nan 0.000 0.535 662 Y N 1.802 122.351 120.300 0.416 0.000 2.184 662 Y HA -0.187 4.363 4.550 0.000 0.000 0.290 662 Y C 2.344 178.391 175.900 0.246 0.000 1.129 662 Y CA 2.112 60.425 58.100 0.354 0.000 1.144 662 Y CB -0.778 38.011 38.460 0.548 0.000 0.995 662 Y HN -0.228 nan 8.280 nan 0.000 0.513 663 E N -0.198 120.111 120.200 0.181 0.000 2.160 663 E HA -0.163 4.187 4.350 0.000 0.000 0.195 663 E C 2.022 178.567 176.600 -0.092 0.000 0.991 663 E CA 1.884 58.265 56.400 -0.031 0.000 0.810 663 E CB -0.571 29.210 29.700 0.134 0.000 0.742 663 E HN 0.690 nan 8.360 nan 0.000 0.466 664 T N -3.502 111.016 114.554 -0.060 0.000 3.086 664 T HA 0.329 4.679 4.350 0.000 0.000 0.250 664 T C 1.356 175.960 174.700 -0.159 0.000 1.074 664 T CA 0.560 62.588 62.100 -0.119 0.000 0.988 664 T CB 0.454 69.234 68.868 -0.147 0.000 0.988 664 T HN 0.203 nan 8.240 nan 0.000 0.530 665 G N 1.676 110.389 108.800 -0.145 0.000 2.147 665 G HA2 -0.253 3.707 3.960 0.000 0.000 0.244 665 G HA3 -0.253 3.707 3.960 0.000 0.000 0.244 665 G C -0.072 174.761 174.900 -0.112 0.000 1.005 665 G CA 0.113 45.147 45.100 -0.111 0.000 0.713 665 G HN 0.665 nan 8.290 nan 0.000 0.515 666 K N -0.480 119.756 120.400 -0.273 0.000 2.138 666 K HA 0.568 4.888 4.320 0.000 0.000 0.251 666 K C 1.159 177.735 176.600 -0.039 0.000 1.015 666 K CA -0.038 56.014 56.287 -0.392 0.000 0.917 666 K CB 0.870 32.582 32.500 -1.313 0.000 1.021 666 K HN 0.501 nan 8.250 nan 0.000 0.485 667 W N 0.843 121.919 121.300 -0.374 0.000 4.444 667 W HA 0.327 4.987 4.660 0.000 0.000 0.635 667 W C -0.468 175.527 176.519 -0.873 0.000 3.433 667 W CA -0.378 56.440 57.345 -0.879 0.000 1.129 667 W CB -0.755 27.928 29.460 -1.295 0.000 2.158 667 W HN 0.329 nan 8.180 nan 0.000 0.364 668 K N 1.766 121.021 120.400 -1.908 0.000 2.485 668 K HA 0.150 4.470 4.320 0.000 0.000 0.277 668 K C -0.092 176.021 176.600 -0.812 0.000 0.990 668 K CA -0.375 55.059 56.287 -1.422 0.000 0.994 668 K CB 0.484 32.123 32.500 -1.435 0.000 0.906 668 K HN 0.291 nan 8.250 nan 0.000 0.488 669 L N 6.293 127.237 121.223 -0.465 0.000 2.559 669 L HA -0.016 4.324 4.340 0.000 0.000 0.274 669 L C -0.321 176.327 176.870 -0.371 0.000 1.205 669 L CA 1.099 55.681 54.840 -0.430 0.000 0.907 669 L CB -0.758 40.952 42.059 -0.583 0.000 1.153 669 L HN 0.918 nan 8.230 nan 0.000 0.490 670 F N 1.443 121.331 119.950 -0.103 0.000 2.748 670 F HA -0.263 4.264 4.527 0.000 0.000 0.370 670 F C 1.100 176.773 175.800 -0.212 0.000 0.620 670 F CA 0.621 58.556 58.000 -0.108 0.000 1.233 670 F CB -2.420 36.546 39.000 -0.055 0.000 1.708 670 F HN 0.687 nan 8.300 nan 0.000 0.298 671 A N 0.770 123.419 122.820 -0.285 0.000 2.407 671 A HA 0.532 4.852 4.320 0.000 0.000 0.248 671 A C 0.816 178.298 177.584 -0.170 0.000 1.082 671 A CA 0.490 52.287 52.037 -0.401 0.000 0.785 671 A CB 0.432 18.717 19.000 -1.193 0.000 1.020 671 A HN 0.726 nan 8.150 nan 0.000 0.489 672 S N 1.396 117.112 115.700 0.027 0.000 2.617 672 S HA 0.633 5.103 4.470 0.000 0.000 0.269 672 S C 0.433 175.202 174.600 0.283 0.000 1.292 672 S CA 0.506 58.773 58.200 0.110 0.000 1.010 672 S CB 0.366 63.611 63.200 0.076 0.000 0.944 672 S HN 2.719 nan 8.310 nan 0.000 0.536 673 G N 1.935 110.844 108.800 0.182 0.000 2.675 673 G HA2 -0.073 3.887 3.960 0.000 0.000 0.686 673 G HA3 -0.073 3.887 3.960 0.000 0.000 0.686 673 G C -1.030 173.957 174.900 0.144 0.000 1.215 673 G CA -0.542 44.645 45.100 0.146 0.000 0.777 673 G HN 0.964 nan 8.290 nan 0.000 0.638 674 N N -0.026 118.680 118.700 0.009 0.000 2.321 674 N HA 0.563 5.303 4.740 0.000 0.000 0.299 674 N C 1.245 176.694 175.510 -0.101 0.000 1.048 674 N CA -0.386 52.650 53.050 -0.024 0.000 0.836 674 N CB 1.493 39.954 38.487 -0.043 0.000 1.269 674 N HN 1.015 nan 8.380 nan 0.000 0.486 675 I N 0.293 120.797 120.570 -0.110 0.000 3.976 675 I HA 0.409 4.579 4.170 0.000 0.000 0.337 675 I C 1.064 177.139 176.117 -0.070 0.000 1.359 675 I CA -0.333 60.881 61.300 -0.145 0.000 1.098 675 I CB -0.037 37.839 38.000 -0.206 0.000 1.027 675 I HN 0.588 nan 8.210 nan 0.000 0.394 676 G N 2.846 111.603 108.800 -0.071 0.000 2.582 676 G HA2 -0.345 3.615 3.960 0.000 0.000 0.300 676 G HA3 -0.345 3.615 3.960 0.000 0.000 0.300 676 G C -0.011 174.829 174.900 -0.101 0.000 1.300 676 G CA 0.358 45.406 45.100 -0.088 0.000 0.959 676 G HN 0.555 nan 8.290 nan 0.000 0.548 677 K N 1.259 121.568 120.400 -0.152 0.000 2.518 677 K HA 0.412 4.732 4.320 0.000 0.000 0.244 677 K C 1.061 177.757 176.600 0.160 0.000 1.232 677 K CA 0.527 56.663 56.287 -0.253 0.000 1.189 677 K CB 0.239 32.447 32.500 -0.486 0.000 1.737 677 K HN 0.596 nan 8.250 nan 0.000 0.333 678 S N -0.410 115.423 115.700 0.223 0.000 2.649 678 S HA 0.071 4.541 4.470 0.000 0.000 0.246 678 S C 0.679 175.406 174.600 0.212 0.000 1.057 678 S CA -0.439 57.874 58.200 0.189 0.000 1.051 678 S CB 0.483 63.735 63.200 0.086 0.000 1.018 678 S HN 0.254 nan 8.310 nan 0.000 0.569 679 Q N 1.117 121.096 119.800 0.298 0.000 2.366 679 Q HA 0.354 4.694 4.340 0.000 0.000 0.356 679 Q C 1.192 177.286 176.000 0.156 0.000 0.866 679 Q CA 0.210 56.129 55.803 0.193 0.000 1.109 679 Q CB 0.643 29.527 28.738 0.245 0.000 1.361 679 Q HN 0.474 nan 8.270 nan 0.000 0.404 680 G N 1.606 110.529 108.800 0.204 0.000 2.649 680 G HA2 -0.304 3.656 3.960 0.000 0.000 0.220 680 G HA3 -0.304 3.656 3.960 0.000 0.000 0.220 680 G C 0.968 175.693 174.900 -0.291 0.000 1.189 680 G CA 1.250 46.368 45.100 0.029 0.000 0.777 680 G HN 0.354 nan 8.290 nan 0.000 0.602 681 D N -0.075 120.104 120.400 -0.369 0.000 2.277 681 D HA 0.008 4.648 4.640 0.000 0.000 0.208 681 D C 2.686 178.240 176.300 -1.244 0.000 0.962 681 D CA 0.298 53.766 54.000 -0.886 0.000 0.865 681 D CB -0.038 40.523 40.800 -0.399 0.000 0.939 681 D HN 0.326 nan 8.370 nan 0.000 0.510 682 R N 0.605 120.603 120.500 -0.836 0.000 2.090 682 R HA -0.030 4.310 4.340 0.000 0.000 0.228 682 R C 2.312 178.218 176.300 -0.657 0.000 1.110 682 R CA 0.786 56.301 56.100 -0.974 0.000 0.973 682 R CB -0.034 29.561 30.300 -1.174 0.000 0.869 682 R HN 0.230 nan 8.270 nan 0.000 0.440 683 Q N -0.025 119.629 119.800 -0.243 0.000 2.079 683 Q HA -0.148 4.192 4.340 0.000 0.000 0.200 683 Q C 1.941 177.905 176.000 -0.060 0.000 0.974 683 Q CA 1.472 57.380 55.803 0.175 0.000 0.840 683 Q CB -0.145 28.887 28.738 0.490 0.000 0.898 683 Q HN 0.610 nan 8.270 nan 0.000 0.430 684 W N 0.139 121.201 121.300 -0.397 0.000 2.611 684 W HA -0.014 4.646 4.660 0.000 0.000 0.251 684 W C 0.660 176.861 176.519 -0.530 0.000 1.265 684 W CA 0.276 57.293 57.345 -0.547 0.000 1.295 684 W CB -0.231 28.499 29.460 -1.217 0.000 1.129 684 W HN 0.094 nan 8.180 nan 0.000 0.630 685 L N 1.245 121.948 121.223 -0.866 0.000 2.509 685 L HA 0.016 4.356 4.340 0.000 0.000 0.222 685 L C 2.260 178.492 176.870 -1.063 0.000 1.123 685 L CA 0.954 55.081 54.840 -1.188 0.000 0.856 685 L CB -0.359 40.843 42.059 -1.428 0.000 0.985 685 L HN -0.152 nan 8.230 nan 0.000 0.456 686 T N -1.676 112.413 114.554 -0.776 0.000 3.054 686 T HA -0.066 4.284 4.350 0.000 0.000 0.259 686 T C 0.761 174.784 174.700 -1.130 0.000 1.092 686 T CA -0.065 61.531 62.100 -0.841 0.000 1.121 686 T CB -0.021 68.472 68.868 -0.626 0.000 0.912 686 T HN 0.244 nan 8.240 nan 0.000 0.489 687 E N 2.958 122.539 120.200 -1.031 0.000 2.558 687 E HA 0.002 4.352 4.350 0.000 0.000 0.255 687 E C -2.546 173.757 176.600 -0.495 0.000 0.968 687 E CA -1.654 54.214 56.400 -0.886 0.000 0.939 687 E CB 0.452 30.026 29.700 -0.210 0.000 0.921 687 E HN 0.077 nan 8.360 nan 0.000 0.477 688 P HA -0.096 nan 4.420 nan 0.000 0.263 688 P C -0.251 176.947 177.300 -0.169 0.000 1.175 688 P CA 0.321 63.164 63.100 -0.427 0.000 0.761 688 P CB 0.623 31.886 31.700 -0.727 0.000 0.794 689 E N 1.607 121.761 120.200 -0.077 0.000 2.070 689 E HA -0.217 4.133 4.350 0.000 0.000 0.197 689 E C 1.899 178.530 176.600 0.052 0.000 1.004 689 E CA 2.321 58.730 56.400 0.014 0.000 0.805 689 E CB -0.575 29.230 29.700 0.175 0.000 0.744 689 E HN 0.535 nan 8.360 nan 0.000 0.451 690 S N 0.144 115.911 115.700 0.113 0.000 2.442 690 S HA -0.168 4.302 4.470 0.000 0.000 0.236 690 S C 1.977 176.690 174.600 0.190 0.000 1.007 690 S CA 1.128 59.460 58.200 0.220 0.000 0.965 690 S CB -0.239 63.089 63.200 0.213 0.000 0.773 690 S HN 0.245 nan 8.310 nan 0.000 0.504 691 M N 0.732 120.384 119.600 0.088 0.000 2.296 691 M HA 0.027 4.507 4.480 0.000 0.000 0.265 691 M C 1.393 177.683 176.300 -0.016 0.000 1.064 691 M CA 1.055 56.390 55.300 0.059 0.000 1.109 691 M CB -0.201 32.453 32.600 0.090 0.000 1.396 691 M HN 0.250 nan 8.290 nan 0.000 0.430 692 L N -0.058 121.154 121.223 -0.018 0.000 2.083 692 L HA -0.098 4.242 4.340 0.000 0.000 0.209 692 L C 2.591 179.380 176.870 -0.134 0.000 1.083 692 L CA 2.059 56.890 54.840 -0.016 0.000 0.752 692 L CB -2.342 39.669 42.059 -0.081 0.000 0.899 692 L HN 0.441 nan 8.230 nan 0.000 0.433 693 G N -0.645 108.021 108.800 -0.222 0.000 2.422 693 G HA2 -0.220 3.740 3.960 0.000 0.000 0.218 693 G HA3 -0.220 3.740 3.960 0.000 0.000 0.218 693 G C 1.507 175.952 174.900 -0.757 0.000 1.140 693 G CA 0.386 45.132 45.100 -0.590 0.000 0.775 693 G HN 0.445 nan 8.290 nan 0.000 0.545 694 E N 0.470 120.357 120.200 -0.521 0.000 2.106 694 E HA -0.088 4.262 4.350 0.000 0.000 0.192 694 E C 2.379 178.750 176.600 -0.383 0.000 0.984 694 E CA 0.978 57.023 56.400 -0.591 0.000 0.806 694 E CB -0.081 29.141 29.700 -0.797 0.000 0.750 694 E HN 0.571 nan 8.360 nan 0.000 0.458 695 E N 0.884 120.950 120.200 -0.223 0.000 2.051 695 E HA -0.167 4.183 4.350 0.000 0.000 0.192 695 E C 2.116 178.733 176.600 0.028 0.000 0.991 695 E CA 0.977 57.349 56.400 -0.047 0.000 0.799 695 E CB -0.145 29.587 29.700 0.052 0.000 0.748 695 E HN 0.218 nan 8.360 nan 0.000 0.449 696 A N 1.102 123.852 122.820 -0.116 0.000 2.070 696 A HA -0.116 4.204 4.320 0.000 0.000 0.220 696 A C 2.141 179.752 177.584 0.044 0.000 1.159 696 A CA 0.800 52.755 52.037 -0.136 0.000 0.656 696 A CB -0.520 18.039 19.000 -0.736 0.000 0.800 696 A HN 0.134 nan 8.150 nan 0.000 0.453 697 L N -0.820 120.409 121.223 0.010 0.000 2.131 697 L HA -0.137 4.203 4.340 0.000 0.000 0.210 697 L C 2.719 179.773 176.870 0.306 0.000 1.092 697 L CA 1.004 56.022 54.840 0.296 0.000 0.759 697 L CB -0.562 41.660 42.059 0.270 0.000 0.903 697 L HN 0.495 nan 8.230 nan 0.000 0.435 698 G N -0.825 108.134 108.800 0.265 0.000 2.443 698 G HA2 -0.131 3.829 3.960 0.000 0.000 0.219 698 G HA3 -0.131 3.829 3.960 0.000 0.000 0.219 698 G C 1.529 176.646 174.900 0.360 0.000 1.131 698 G CA 0.713 45.996 45.100 0.305 0.000 0.775 698 G HN 0.197 nan 8.290 nan 0.000 0.547 699 V N -0.098 120.006 119.914 0.316 0.000 2.255 699 V HA -0.149 3.971 4.120 0.000 0.000 0.243 699 V C 2.219 178.309 176.094 -0.007 0.000 1.038 699 V CA 1.637 63.947 62.300 0.017 0.000 1.008 699 V CB -0.876 30.827 31.823 -0.200 0.000 0.645 699 V HN 0.431 nan 8.190 nan 0.000 0.449 700 Y N 0.862 121.261 120.300 0.165 0.000 2.128 700 Y HA -0.224 4.326 4.550 0.000 0.000 0.284 700 Y C 2.159 178.082 175.900 0.038 0.000 1.154 700 Y CA 1.708 59.904 58.100 0.160 0.000 1.149 700 Y CB -0.418 38.236 38.460 0.323 0.000 0.976 700 Y HN 0.133 nan 8.280 nan 0.000 0.505 701 L N 0.180 121.400 121.223 -0.006 0.000 2.456 701 L HA -0.164 4.176 4.340 0.000 0.000 0.224 701 L C 0.590 177.420 176.870 -0.067 0.000 1.148 701 L CA 1.361 56.091 54.840 -0.182 0.000 0.825 701 L CB -0.441 41.587 42.059 -0.051 0.000 0.937 701 L HN 0.302 nan 8.230 nan 0.000 0.450 702 N N -0.796 117.953 118.700 0.082 0.000 2.234 702 N HA 0.213 4.953 4.740 0.000 0.000 0.227 702 N C 0.933 176.682 175.510 0.398 0.000 1.151 702 N CA 0.568 53.785 53.050 0.278 0.000 0.865 702 N CB 1.266 40.001 38.487 0.413 0.000 1.066 702 N HN 0.176 nan 8.380 nan 0.000 0.515 703 G N -0.365 108.472 108.800 0.062 0.000 2.176 703 G HA2 -0.232 3.728 3.960 0.000 0.000 0.253 703 G HA3 -0.232 3.728 3.960 0.000 0.000 0.253 703 G C 0.481 174.958 174.900 -0.705 0.000 0.979 703 G CA -0.192 44.861 45.100 -0.079 0.000 0.641 703 G HN 0.521 nan 8.290 nan 0.000 0.530 704 G N -0.800 107.369 108.800 -1.051 0.000 2.483 704 G HA2 0.586 4.546 3.960 0.000 0.000 0.248 704 G HA3 0.586 4.546 3.960 0.000 0.000 0.248 704 G C 1.023 175.355 174.900 -0.946 0.000 1.248 704 G CA 0.768 44.720 45.100 -1.913 0.000 0.838 704 G HN 1.553 nan 8.290 nan 0.000 0.566 705 V N -0.722 118.691 119.914 -0.836 0.000 3.372 705 V HA 0.397 4.517 4.120 0.000 0.000 0.304 705 V C -0.152 175.774 176.094 -0.279 0.000 1.530 705 V CA -0.261 61.826 62.300 -0.355 0.000 1.080 705 V CB 0.056 31.773 31.823 -0.177 0.000 0.929 705 V HN 0.398 nan 8.190 nan 0.000 0.455 706 V N 1.417 120.966 119.914 -0.610 0.000 2.540 706 V HA 0.672 4.792 4.120 0.000 0.000 0.302 706 V C -1.137 174.560 176.094 -0.662 0.000 1.035 706 V CA -0.578 61.493 62.300 -0.381 0.000 0.873 706 V CB 1.570 33.246 31.823 -0.246 0.000 0.992 706 V HN 0.394 nan 8.190 nan 0.000 0.428 707 Y N 2.939 123.166 120.300 -0.122 0.000 2.442 707 Y HA 0.695 5.245 4.550 0.000 0.000 0.344 707 Y C 0.115 175.868 175.900 -0.244 0.000 0.976 707 Y CA -0.636 57.325 58.100 -0.231 0.000 1.040 707 Y CB 2.220 40.644 38.460 -0.060 0.000 1.228 707 Y HN 0.639 nan 8.280 nan 0.000 0.451 708 N N 1.654 120.159 118.700 -0.325 0.000 2.396 708 N HA 0.572 5.312 4.740 0.000 0.000 0.275 708 N C -2.072 173.216 175.510 -0.371 0.000 1.218 708 N CA -0.901 52.083 53.050 -0.109 0.000 0.812 708 N CB 1.637 40.101 38.487 -0.038 0.000 1.592 708 N HN 0.449 nan 8.380 nan 0.000 0.480 709 F N 0.102 120.255 119.950 0.339 0.000 2.599 709 F HA 0.518 5.045 4.527 0.000 0.000 0.311 709 F C 0.303 176.295 175.800 0.320 0.000 1.076 709 F CA -0.584 57.573 58.000 0.263 0.000 0.937 709 F CB 2.132 41.160 39.000 0.045 0.000 1.282 709 F HN 0.228 nan 8.300 nan 0.000 0.460 710 E N -0.469 119.985 120.200 0.423 0.000 2.392 710 E HA 0.200 4.550 4.350 0.000 0.000 0.269 710 E C -1.392 175.391 176.600 0.306 0.000 0.924 710 E CA -1.087 55.490 56.400 0.296 0.000 0.784 710 E CB 2.056 31.917 29.700 0.269 0.000 1.292 710 E HN 0.492 nan 8.360 nan 0.000 0.447 711 H N 2.174 121.274 119.070 0.049 0.000 2.803 711 H HA 0.077 4.633 4.556 0.000 0.000 0.330 711 H C -1.919 173.349 175.328 -0.100 0.000 1.057 711 H CA -1.596 54.308 56.048 -0.241 0.000 1.458 711 H CB 1.189 30.312 29.762 -1.065 0.000 1.470 711 H HN 0.217 nan 8.280 nan 0.000 0.560 712 P HA -0.110 nan 4.420 nan 0.000 0.218 712 P C 1.058 178.551 177.300 0.322 0.000 1.148 712 P CA 1.862 65.087 63.100 0.208 0.000 0.822 712 P CB 0.103 31.728 31.700 -0.125 0.000 0.784 713 A N -1.634 121.426 122.820 0.400 0.000 1.969 713 A HA -0.216 4.104 4.320 0.000 0.000 0.218 713 A C 2.214 180.038 177.584 0.399 0.000 1.169 713 A CA 1.359 53.603 52.037 0.345 0.000 0.635 713 A CB -1.597 17.587 19.000 0.306 0.000 0.810 713 A HN 0.164 nan 8.150 nan 0.000 0.445 714 Y N 1.316 121.771 120.300 0.259 0.000 2.262 714 Y HA -0.057 4.493 4.550 0.000 0.000 0.295 714 Y C 2.731 178.730 175.900 0.165 0.000 1.121 714 Y CA 1.913 60.135 58.100 0.204 0.000 1.144 714 Y CB -0.853 37.732 38.460 0.207 0.000 1.043 714 Y HN 0.380 nan 8.280 nan 0.000 0.528 715 T N -2.229 112.317 114.554 -0.014 0.000 2.942 715 T HA -0.104 4.246 4.350 0.000 0.000 0.265 715 T C 1.401 175.927 174.700 -0.289 0.000 1.062 715 T CA 1.608 63.519 62.100 -0.315 0.000 1.139 715 T CB -0.627 68.062 68.868 -0.299 0.000 0.883 715 T HN 0.378 nan 8.240 nan 0.000 0.468 716 Y N 1.401 121.742 120.300 0.067 0.000 2.576 716 Y HA 0.560 5.110 4.550 0.000 0.000 0.282 716 Y C 1.680 177.540 175.900 -0.066 0.000 1.139 716 Y CA 0.243 58.308 58.100 -0.058 0.000 1.265 716 Y CB 0.436 38.812 38.460 -0.140 0.000 1.376 716 Y HN 0.621 nan 8.280 nan 0.000 0.511 717 G N -0.212 108.717 108.800 0.215 0.000 2.346 717 G HA2 0.325 4.285 3.960 0.000 0.000 0.294 717 G HA3 0.325 4.285 3.960 0.000 0.000 0.294 717 G C -1.785 173.216 174.900 0.168 0.000 1.294 717 G CA -0.542 44.664 45.100 0.177 0.000 0.962 717 G HN 0.523 nan 8.290 nan 0.000 0.508 718 V N -3.703 116.297 119.914 0.143 0.000 3.130 718 V HA 0.853 4.973 4.120 0.000 0.000 0.310 718 V C 0.473 176.628 176.094 0.102 0.000 1.158 718 V CA -0.234 62.152 62.300 0.143 0.000 1.029 718 V CB 1.728 33.651 31.823 0.167 0.000 1.057 718 V HN 1.647 nan 8.190 nan 0.000 0.436 719 N N 2.260 121.025 118.700 0.107 0.000 2.721 719 N HA -0.222 4.518 4.740 0.000 0.000 0.249 719 N C 0.463 176.010 175.510 0.062 0.000 1.072 719 N CA 1.216 54.318 53.050 0.086 0.000 0.710 719 N CB -1.292 37.237 38.487 0.070 0.000 0.993 719 N HN 1.054 nan 8.380 nan 0.000 0.547 720 N N -2.217 116.514 118.700 0.052 0.000 2.778 720 N HA -0.201 4.539 4.740 0.000 0.000 0.249 720 N C -0.532 174.982 175.510 0.005 0.000 1.069 720 N CA 1.448 54.513 53.050 0.024 0.000 0.831 720 N CB -0.775 37.736 38.487 0.040 0.000 1.142 720 N HN 0.643 nan 8.380 nan 0.000 0.573 721 K N 0.977 121.386 120.400 0.014 0.000 2.203 721 K HA 0.342 4.662 4.320 0.000 0.000 0.251 721 K C 0.029 176.631 176.600 0.004 0.000 0.944 721 K CA -0.582 55.711 56.287 0.010 0.000 0.829 721 K CB 1.664 34.177 32.500 0.022 0.000 1.125 721 K HN 0.083 nan 8.250 nan 0.000 0.430 722 E N 1.463 121.665 120.200 0.003 0.000 2.316 722 E HA 0.028 4.378 4.350 0.000 0.000 0.275 722 E C -0.094 176.564 176.600 0.095 0.000 1.029 722 E CA -0.322 56.095 56.400 0.029 0.000 0.871 722 E CB 0.941 30.721 29.700 0.133 0.000 1.022 722 E HN 0.567 nan 8.360 nan 0.000 0.418 723 S N 2.527 118.324 115.700 0.162 0.000 2.600 723 S HA 0.100 4.570 4.470 0.000 0.000 0.265 723 S C 1.101 175.807 174.600 0.177 0.000 1.325 723 S CA -0.615 57.721 58.200 0.225 0.000 1.002 723 S CB 0.663 64.111 63.200 0.413 0.000 0.921 723 S HN 0.544 nan 8.310 nan 0.000 0.554 724 L N 0.883 122.146 121.223 0.068 0.000 2.141 724 L HA -0.034 4.306 4.340 0.000 0.000 0.209 724 L C 2.505 179.517 176.870 0.237 0.000 1.094 724 L CA 0.869 55.761 54.840 0.087 0.000 0.763 724 L CB -0.521 41.585 42.059 0.080 0.000 0.908 724 L HN 0.746 nan 8.230 nan 0.000 0.437 725 L N -1.069 120.383 121.223 0.382 0.000 2.012 725 L HA -0.291 4.049 4.340 0.000 0.000 0.210 725 L C 2.535 179.374 176.870 -0.051 0.000 1.073 725 L CA 1.624 56.550 54.840 0.145 0.000 0.748 725 L CB -0.238 41.710 42.059 -0.185 0.000 0.891 725 L HN 0.173 nan 8.230 nan 0.000 0.431 726 F N 0.388 120.251 119.950 -0.144 0.000 2.102 726 F HA -0.270 4.257 4.527 0.000 0.000 0.298 726 F C 2.849 178.570 175.800 -0.132 0.000 1.105 726 F CA 1.920 59.796 58.000 -0.206 0.000 1.239 726 F CB -0.294 38.615 39.000 -0.151 0.000 0.991 726 F HN 0.279 nan 8.300 nan 0.000 0.474 727 S N -0.698 115.036 115.700 0.057 0.000 2.387 727 S HA -0.115 4.355 4.470 0.000 0.000 0.226 727 S C 1.671 176.161 174.600 -0.183 0.000 1.026 727 S CA 1.131 59.316 58.200 -0.026 0.000 0.972 727 S CB -0.457 62.759 63.200 0.027 0.000 0.814 727 S HN 0.412 nan 8.310 nan 0.000 0.477 728 E N 0.667 120.712 120.200 -0.258 0.000 2.318 728 E HA 0.229 4.579 4.350 0.000 0.000 0.193 728 E C 1.874 178.336 176.600 -0.231 0.000 0.998 728 E CA 0.413 56.588 56.400 -0.374 0.000 0.859 728 E CB 0.028 29.175 29.700 -0.921 0.000 0.812 728 E HN 0.532 nan 8.360 nan 0.000 0.492 729 V N 0.206 120.015 119.914 -0.175 0.000 3.097 729 V HA 0.086 4.206 4.120 0.000 0.000 0.223 729 V C 2.183 178.176 176.094 -0.169 0.000 1.199 729 V CA 0.080 62.331 62.300 -0.082 0.000 1.260 729 V CB -0.267 31.545 31.823 -0.018 0.000 1.155 729 V HN 0.012 nan 8.190 nan 0.000 0.509 730 I N 0.796 121.115 120.570 -0.418 0.000 2.179 730 I HA -0.253 3.917 4.170 0.000 0.000 0.242 730 I C 2.536 178.352 176.117 -0.501 0.000 1.088 730 I CA 2.101 63.058 61.300 -0.572 0.000 1.357 730 I CB -0.291 37.117 38.000 -0.988 0.000 1.051 730 I HN 0.301 nan 8.210 nan 0.000 0.409 731 K N 0.781 120.714 120.400 -0.778 0.000 2.057 731 K HA -0.210 4.110 4.320 0.000 0.000 0.207 731 K C 2.134 178.642 176.600 -0.154 0.000 1.049 731 K CA 1.380 57.369 56.287 -0.496 0.000 0.931 731 K CB 0.033 32.278 32.500 -0.425 0.000 0.714 731 K HN 0.130 nan 8.250 nan 0.000 0.440 732 E N 0.213 120.335 120.200 -0.130 0.000 2.051 732 E HA -0.201 4.149 4.350 0.000 0.000 0.192 732 E C 1.794 178.412 176.600 0.029 0.000 0.991 732 E CA 1.108 57.485 56.400 -0.039 0.000 0.799 732 E CB -0.341 29.338 29.700 -0.035 0.000 0.748 732 E HN 0.364 nan 8.360 nan 0.000 0.449 733 F N 0.370 120.275 119.950 -0.074 0.000 2.102 733 F HA -0.233 4.294 4.527 0.000 0.000 0.298 733 F C 2.215 177.978 175.800 -0.062 0.000 1.105 733 F CA 1.281 59.245 58.000 -0.060 0.000 1.239 733 F CB -0.326 38.610 39.000 -0.106 0.000 0.991 733 F HN -0.017 nan 8.300 nan 0.000 0.474 734 F N 1.248 121.125 119.950 -0.122 0.000 2.186 734 F HA -0.055 4.472 4.527 0.000 0.000 0.299 734 F C 2.484 178.135 175.800 -0.248 0.000 1.090 734 F CA 1.493 59.353 58.000 -0.233 0.000 1.307 734 F CB -0.617 38.306 39.000 -0.128 0.000 1.019 734 F HN -0.178 nan 8.300 nan 0.000 0.489 735 R N -1.396 119.018 120.500 -0.145 0.000 2.091 735 R HA -0.259 4.081 4.340 0.000 0.000 0.238 735 R C 2.179 178.313 176.300 -0.276 0.000 1.136 735 R CA 1.997 57.961 56.100 -0.226 0.000 0.959 735 R CB -0.972 29.268 30.300 -0.100 0.000 0.856 735 R HN 0.417 nan 8.270 nan 0.000 0.437 736 Y N 1.032 121.128 120.300 -0.341 0.000 2.128 736 Y HA -0.253 4.297 4.550 0.000 0.000 0.284 736 Y C 2.159 177.822 175.900 -0.394 0.000 1.154 736 Y CA 1.788 59.695 58.100 -0.321 0.000 1.149 736 Y CB -0.123 38.090 38.460 -0.412 0.000 0.976 736 Y HN -0.038 nan 8.280 nan 0.000 0.505 737 V N -1.605 117.983 119.914 -0.543 0.000 2.970 737 V HA -0.152 3.968 4.120 0.000 0.000 0.260 737 V C 1.890 177.734 176.094 -0.417 0.000 1.100 737 V CA 1.579 63.601 62.300 -0.464 0.000 1.122 737 V CB -0.823 30.749 31.823 -0.419 0.000 0.721 737 V HN 0.453 nan 8.190 nan 0.000 0.483 738 I N 1.352 121.548 120.570 -0.624 0.000 2.233 738 I HA -0.043 4.127 4.170 0.000 0.000 0.243 738 I C 2.925 178.759 176.117 -0.472 0.000 1.093 738 I CA 1.585 62.485 61.300 -0.667 0.000 1.380 738 I CB -0.604 36.870 38.000 -0.876 0.000 1.067 738 I HN 0.347 nan 8.210 nan 0.000 0.413 739 A N -0.293 122.250 122.820 -0.461 0.000 1.969 739 A HA -0.137 4.183 4.320 0.000 0.000 0.218 739 A C 0.517 177.686 177.584 -0.692 0.000 1.169 739 A CA 1.342 53.068 52.037 -0.518 0.000 0.635 739 A CB -0.699 17.995 19.000 -0.510 0.000 0.810 739 A HN 0.517 nan 8.150 nan 0.000 0.445 740 H N -0.914 117.884 119.070 -0.453 0.000 2.675 740 H HA 0.393 4.949 4.556 0.000 0.000 0.258 740 H C -2.873 172.424 175.328 -0.051 0.000 1.271 740 H CA -2.188 53.695 56.048 -0.274 0.000 1.462 740 H CB 0.248 29.768 29.762 -0.403 0.000 1.467 740 H HN 0.147 nan 8.280 nan 0.000 0.501 741 P HA -0.025 nan 4.420 nan 0.000 0.264 741 P C 0.091 177.469 177.300 0.130 0.000 1.183 741 P CA 0.118 63.251 63.100 0.055 0.000 0.763 741 P CB 0.648 32.344 31.700 -0.006 0.000 0.807 742 A N 6.374 129.258 122.820 0.108 0.000 2.536 742 A HA 0.215 4.535 4.320 0.000 0.000 0.234 742 A C -1.855 175.664 177.584 -0.107 0.000 1.076 742 A CA -0.734 51.174 52.037 -0.214 0.000 0.769 742 A CB -1.385 17.491 19.000 -0.206 0.000 1.020 742 A HN 0.441 nan 8.150 nan 0.000 0.508 743 P HA 0.084 nan 4.420 nan 0.000 0.265 743 P C 0.185 177.577 177.300 0.153 0.000 1.193 743 P CA 0.202 63.310 63.100 0.012 0.000 0.765 743 P CB 0.381 32.086 31.700 0.007 0.000 0.823 744 S N 2.227 118.024 115.700 0.160 0.000 2.589 744 S HA 0.066 4.536 4.470 0.000 0.000 0.265 744 S C 1.410 176.164 174.600 0.256 0.000 1.342 744 S CA -0.432 57.903 58.200 0.224 0.000 1.005 744 S CB 0.749 64.031 63.200 0.136 0.000 0.909 744 S HN 0.497 nan 8.310 nan 0.000 0.555 745 K N 0.631 121.144 120.400 0.189 0.000 2.074 745 K HA -0.215 4.105 4.320 0.000 0.000 0.209 745 K C 1.747 178.260 176.600 -0.145 0.000 1.048 745 K CA 2.052 58.160 56.287 -0.298 0.000 0.926 745 K CB -0.317 31.867 32.500 -0.526 0.000 0.713 745 K HN 0.723 nan 8.250 nan 0.000 0.444 746 E N 0.549 120.727 120.200 -0.037 0.000 2.077 746 E HA -0.193 4.157 4.350 0.000 0.000 0.193 746 E C 1.842 178.449 176.600 0.011 0.000 0.989 746 E CA 1.508 57.898 56.400 -0.017 0.000 0.800 746 E CB -0.043 29.663 29.700 0.010 0.000 0.746 746 E HN 0.300 nan 8.360 nan 0.000 0.452 747 K N 0.419 120.844 120.400 0.043 0.000 2.097 747 K HA -0.082 4.238 4.320 0.000 0.000 0.205 747 K C 1.833 178.476 176.600 0.071 0.000 1.050 747 K CA 1.008 57.328 56.287 0.056 0.000 0.938 747 K CB -0.057 32.482 32.500 0.065 0.000 0.718 747 K HN -0.018 nan 8.250 nan 0.000 0.442 748 V N 1.210 121.186 119.914 0.104 0.000 2.343 748 V HA -0.212 3.908 4.120 0.000 0.000 0.247 748 V C 2.255 178.408 176.094 0.098 0.000 1.051 748 V CA 1.319 63.704 62.300 0.142 0.000 1.036 748 V CB -0.461 31.535 31.823 0.288 0.000 0.654 748 V HN 0.320 nan 8.190 nan 0.000 0.451 749 L N 0.104 121.350 121.223 0.039 0.000 2.056 749 L HA -0.116 4.224 4.340 0.000 0.000 0.207 749 L C 2.404 179.301 176.870 0.045 0.000 1.078 749 L CA 1.774 56.633 54.840 0.032 0.000 0.749 749 L CB -0.894 41.144 42.059 -0.036 0.000 0.901 749 L HN 0.388 nan 8.230 nan 0.000 0.433 750 E N -0.544 119.676 120.200 0.033 0.000 2.070 750 E HA -0.251 4.099 4.350 0.000 0.000 0.197 750 E C 1.468 178.094 176.600 0.044 0.000 1.004 750 E CA 1.575 57.993 56.400 0.031 0.000 0.805 750 E CB -0.129 29.587 29.700 0.026 0.000 0.744 750 E HN 0.487 nan 8.360 nan 0.000 0.451 751 D N 0.070 120.509 120.400 0.066 0.000 2.371 751 D HA -0.029 4.611 4.640 0.000 0.000 0.221 751 D C 0.016 176.397 176.300 0.136 0.000 0.986 751 D CA 0.630 54.683 54.000 0.087 0.000 0.899 751 D CB -0.065 40.795 40.800 0.100 0.000 0.902 751 D HN -0.016 nan 8.370 nan 0.000 0.530 752 T N 1.125 115.762 114.554 0.138 0.000 2.794 752 T HA 0.129 4.479 4.350 0.000 0.000 0.296 752 T C 1.264 176.043 174.700 0.132 0.000 0.949 752 T CA -0.368 61.854 62.100 0.202 0.000 1.101 752 T CB 1.528 70.523 68.868 0.212 0.000 0.905 752 T HN -0.181 nan 8.240 nan 0.000 0.516 753 K N 1.908 122.364 120.400 0.093 0.000 2.335 753 K HA 0.269 4.589 4.320 0.000 0.000 0.195 753 K C 0.249 176.880 176.600 0.051 0.000 1.058 753 K CA 0.340 56.549 56.287 -0.129 0.000 0.988 753 K CB 0.644 32.727 32.500 -0.695 0.000 0.880 753 K HN 0.363 nan 8.250 nan 0.000 0.513 754 V N 1.431 121.508 119.914 0.272 0.000 2.638 754 V HA 0.415 4.535 4.120 0.000 0.000 0.306 754 V C -1.433 174.896 176.094 0.391 0.000 1.052 754 V CA -0.969 61.562 62.300 0.385 0.000 0.885 754 V CB 2.135 34.274 31.823 0.527 0.000 0.999 754 V HN 0.053 nan 8.190 nan 0.000 0.424 755 F N 5.139 125.220 119.950 0.217 0.000 2.499 755 F HA 0.651 5.178 4.527 0.000 0.000 0.333 755 F C -0.258 175.629 175.800 0.145 0.000 1.138 755 F CA -0.567 57.521 58.000 0.147 0.000 0.945 755 F CB 1.170 40.227 39.000 0.095 0.000 1.181 755 F HN 0.341 nan 8.300 nan 0.000 0.435 756 I N 5.078 125.742 120.570 0.157 0.000 2.396 756 I HA 0.153 4.323 4.170 0.000 0.000 0.292 756 I C -0.775 175.429 176.117 0.145 0.000 0.999 756 I CA -0.516 60.831 61.300 0.079 0.000 1.310 756 I CB 1.235 39.061 38.000 -0.291 0.000 1.404 756 I HN 0.592 nan 8.210 nan 0.000 0.496 757 H N 4.913 124.019 119.070 0.059 0.000 2.638 757 H HA 0.701 5.257 4.556 0.000 0.000 0.317 757 H C -0.367 174.914 175.328 -0.078 0.000 1.006 757 H CA -0.062 55.999 56.048 0.022 0.000 1.222 757 H CB 0.916 30.707 29.762 0.049 0.000 1.419 757 H HN 0.784 nan 8.280 nan 0.000 0.489 758 G N 3.213 111.697 108.800 -0.527 0.000 2.337 758 G HA2 0.076 4.036 3.960 0.000 0.000 0.298 758 G HA3 0.076 4.036 3.960 0.000 0.000 0.298 758 G C -1.781 172.887 174.900 -0.386 0.000 1.335 758 G CA -0.991 43.847 45.100 -0.435 0.000 0.875 758 G HN 0.491 nan 8.290 nan 0.000 0.579 759 D N 0.384 120.625 120.400 -0.265 0.000 2.359 759 D HA 0.358 4.998 4.640 0.000 0.000 0.230 759 D C 0.564 176.770 176.300 -0.155 0.000 1.118 759 D CA -0.298 53.619 54.000 -0.139 0.000 0.844 759 D CB 1.077 41.830 40.800 -0.078 0.000 1.059 759 D HN 0.308 nan 8.370 nan 0.000 0.493 760 Y N 1.282 121.517 120.300 -0.107 0.000 2.315 760 Y HA -0.247 4.303 4.550 0.000 0.000 0.288 760 Y C 2.592 178.421 175.900 -0.117 0.000 1.154 760 Y CA 1.094 59.046 58.100 -0.247 0.000 1.229 760 Y CB -0.499 37.721 38.460 -0.399 0.000 0.980 760 Y HN 0.357 nan 8.280 nan 0.000 0.540 761 S N -0.414 115.341 115.700 0.092 0.000 2.419 761 S HA -0.172 4.298 4.470 0.000 0.000 0.233 761 S C 1.509 176.127 174.600 0.029 0.000 1.016 761 S CA 1.412 59.640 58.200 0.047 0.000 0.974 761 S CB -0.366 62.850 63.200 0.027 0.000 0.786 761 S HN 0.425 nan 8.310 nan 0.000 0.492 762 N N 1.022 119.734 118.700 0.019 0.000 2.398 762 N HA 0.157 4.897 4.740 0.000 0.000 0.188 762 N C 0.203 175.735 175.510 0.037 0.000 1.122 762 N CA 0.401 53.461 53.050 0.017 0.000 0.866 762 N CB 0.213 38.700 38.487 0.000 0.000 0.970 762 N HN 0.333 nan 8.380 nan 0.000 0.462 763 K N -0.329 120.109 120.400 0.064 0.000 2.934 763 K HA 0.310 4.630 4.320 0.000 0.000 0.210 763 K C 0.505 177.177 176.600 0.120 0.000 1.122 763 K CA -0.291 56.068 56.287 0.120 0.000 1.033 763 K CB 0.610 33.247 32.500 0.229 0.000 0.779 763 K HN 0.121 nan 8.250 nan 0.000 0.459 764 G N 1.526 110.364 108.800 0.063 0.000 2.157 764 G HA2 -0.335 3.625 3.960 0.000 0.000 0.248 764 G HA3 -0.335 3.625 3.960 0.000 0.000 0.248 764 G C 0.443 175.355 174.900 0.020 0.000 0.979 764 G CA 0.289 45.410 45.100 0.035 0.000 0.650 764 G HN 0.390 nan 8.290 nan 0.000 0.529 765 N N -1.214 117.502 118.700 0.026 0.000 1.192 765 N HA -0.298 4.442 4.740 0.000 0.000 0.127 765 N C 1.874 177.324 175.510 -0.100 0.000 0.811 765 N CA 2.547 55.578 53.050 -0.031 0.000 0.897 765 N CB -1.409 37.061 38.487 -0.029 0.000 1.110 765 N HN 1.266 nan 8.380 nan 0.000 0.573 766 G N 0.630 109.370 108.800 -0.100 0.000 2.499 766 G HA2 -0.271 3.689 3.960 0.000 0.000 0.221 766 G HA3 -0.271 3.689 3.960 0.000 0.000 0.221 766 G C 1.474 176.359 174.900 -0.025 0.000 1.109 766 G CA 1.782 46.834 45.100 -0.080 0.000 0.749 766 G HN 0.587 nan 8.290 nan 0.000 0.568 767 K N -0.574 119.811 120.400 -0.025 0.000 2.209 767 K HA -0.026 4.294 4.320 0.000 0.000 0.204 767 K C 1.946 178.516 176.600 -0.049 0.000 1.048 767 K CA 0.700 56.972 56.287 -0.024 0.000 0.940 767 K CB -0.298 32.188 32.500 -0.023 0.000 0.729 767 K HN 0.372 nan 8.250 nan 0.000 0.451 768 F N 0.329 120.128 119.950 -0.252 0.000 2.147 768 F HA -0.247 4.280 4.527 0.000 0.000 0.301 768 F C 1.303 176.796 175.800 -0.511 0.000 1.084 768 F CA 1.511 59.250 58.000 -0.435 0.000 1.268 768 F CB 0.058 38.674 39.000 -0.640 0.000 1.009 768 F HN -0.072 nan 8.300 nan 0.000 0.486 769 F N -0.608 119.377 119.950 0.058 0.000 2.749 769 F HA 0.207 4.734 4.527 0.000 0.000 0.300 769 F C 0.626 176.414 175.800 -0.020 0.000 1.103 769 F CA -0.347 57.666 58.000 0.023 0.000 1.342 769 F CB -0.637 38.395 39.000 0.053 0.000 1.098 769 F HN -0.423 nan 8.300 nan 0.000 0.586 770 V N 1.717 121.683 119.914 0.086 0.000 2.599 770 V HA -0.059 4.061 4.120 0.000 0.000 0.300 770 V C 0.622 176.730 176.094 0.023 0.000 1.034 770 V CA 0.258 62.582 62.300 0.041 0.000 1.115 770 V CB -0.392 31.433 31.823 0.004 0.000 0.934 770 V HN 0.602 nan 8.190 nan 0.000 0.485 771 N N 1.500 120.221 118.700 0.036 0.000 2.778 771 N HA -0.188 4.552 4.740 0.000 0.000 0.249 771 N C 0.452 175.998 175.510 0.060 0.000 1.069 771 N CA 0.791 53.862 53.050 0.035 0.000 0.831 771 N CB -0.831 37.665 38.487 0.015 0.000 1.142 771 N HN 0.488 nan 8.380 nan 0.000 0.573 772 V N -0.134 119.843 119.914 0.105 0.000 2.784 772 V HA 0.102 4.222 4.120 0.000 0.000 0.231 772 V C 1.374 177.646 176.094 0.297 0.000 1.128 772 V CA 1.695 64.094 62.300 0.165 0.000 1.178 772 V CB 0.031 31.934 31.823 0.133 0.000 0.943 772 V HN 0.577 nan 8.190 nan 0.000 0.500 773 N N 0.159 119.043 118.700 0.307 0.000 2.184 773 N HA 0.066 4.806 4.740 0.000 0.000 0.234 773 N C 0.005 175.656 175.510 0.237 0.000 1.282 773 N CA 0.451 53.676 53.050 0.292 0.000 0.877 773 N CB 0.193 38.887 38.487 0.345 0.000 1.184 773 N HN 0.550 nan 8.380 nan 0.000 0.510 774 T N -2.340 112.295 114.554 0.136 0.000 2.908 774 T HA 0.363 4.713 4.350 0.000 0.000 0.290 774 T C 0.174 174.855 174.700 -0.032 0.000 1.034 774 T CA -0.623 61.478 62.100 0.002 0.000 1.010 774 T CB 2.080 70.918 68.868 -0.049 0.000 1.068 774 T HN 0.035 nan 8.240 nan 0.000 0.481 775 D N 0.608 120.965 120.400 -0.072 0.000 2.340 775 D HA 0.049 4.689 4.640 0.000 0.000 0.220 775 D C 0.684 177.003 176.300 0.032 0.000 1.039 775 D CA -0.096 53.896 54.000 -0.014 0.000 0.866 775 D CB 0.221 41.058 40.800 0.061 0.000 0.913 775 D HN 0.880 nan 8.370 nan 0.000 0.523 776 R N -1.638 118.868 120.500 0.011 0.000 2.741 776 R HA 0.232 4.572 4.340 0.000 0.000 0.276 776 R C -0.115 176.176 176.300 -0.016 0.000 1.028 776 R CA -0.762 55.342 56.100 0.007 0.000 0.865 776 R CB 0.356 30.666 30.300 0.018 0.000 1.268 776 R HN -0.279 nan 8.270 nan 0.000 0.475 777 E N 0.531 120.719 120.200 -0.020 0.000 2.072 777 E HA -0.123 4.227 4.350 0.000 0.000 0.191 777 E C -0.049 176.522 176.600 -0.049 0.000 0.985 777 E CA 1.316 57.696 56.400 -0.033 0.000 0.801 777 E CB 0.181 29.863 29.700 -0.030 0.000 0.750 777 E HN 0.411 nan 8.360 nan 0.000 0.452 778 Q N 0.715 120.488 119.800 -0.044 0.000 2.771 778 Q HA 0.176 4.516 4.340 0.000 0.000 0.239 778 Q C -0.752 175.218 176.000 -0.050 0.000 1.231 778 Q CA -0.086 55.686 55.803 -0.052 0.000 1.056 778 Q CB 1.309 30.015 28.738 -0.054 0.000 1.284 778 Q HN -0.108 nan 8.270 nan 0.000 0.558 779 T N -0.047 114.465 114.554 -0.070 0.000 2.932 779 T HA 0.395 4.745 4.350 0.000 0.000 0.318 779 T C -2.517 172.097 174.700 -0.143 0.000 1.265 779 T CA -1.515 60.543 62.100 -0.070 0.000 1.036 779 T CB 1.639 70.480 68.868 -0.044 0.000 1.209 779 T HN 0.103 nan 8.240 nan 0.000 0.484 780 P HA 0.351 nan 4.420 nan 0.000 0.266 780 P C -0.215 176.913 177.300 -0.288 0.000 1.381 780 P CA -0.117 62.857 63.100 -0.210 0.000 0.940 780 P CB 0.239 31.882 31.700 -0.094 0.000 1.435 781 L N -0.721 120.346 121.223 -0.259 0.000 2.304 781 L HA 0.504 4.844 4.340 0.000 0.000 0.268 781 L C -0.088 176.557 176.870 -0.375 0.000 1.010 781 L CA -1.371 53.357 54.840 -0.187 0.000 0.813 781 L CB 0.870 42.957 42.059 0.046 0.000 1.315 781 L HN -0.188 nan 8.230 nan 0.000 0.445 782 Y N -0.114 120.255 120.300 0.114 0.000 2.509 782 Y HA 0.313 4.863 4.550 0.000 0.000 0.341 782 Y C 0.838 176.804 175.900 0.111 0.000 1.038 782 Y CA -0.847 57.288 58.100 0.058 0.000 1.089 782 Y CB 1.954 40.456 38.460 0.071 0.000 1.241 782 Y HN 0.536 nan 8.280 nan 0.000 0.468 783 M N -0.411 119.235 119.600 0.077 0.000 2.465 783 M HA 0.312 4.792 4.480 0.000 0.000 0.249 783 M C -0.298 176.024 176.300 0.036 0.000 1.130 783 M CA 0.733 55.770 55.300 -0.439 0.000 1.067 783 M CB 0.862 32.883 32.600 -0.965 0.000 1.394 783 M HN 0.549 nan 8.290 nan 0.000 0.483 784 T N -0.607 114.092 114.554 0.241 0.000 2.942 784 T HA 0.559 4.909 4.350 0.000 0.000 0.327 784 T C 0.215 174.921 174.700 0.009 0.000 1.360 784 T CA -0.184 61.983 62.100 0.111 0.000 1.055 784 T CB 1.780 70.624 68.868 -0.041 0.000 1.261 784 T HN 0.247 nan 8.240 nan 0.000 0.485 785 G N 1.906 110.501 108.800 -0.342 0.000 3.189 785 G HA2 0.105 4.065 3.960 0.000 0.000 0.225 785 G HA3 0.105 4.065 3.960 0.000 0.000 0.225 785 G C 1.184 175.953 174.900 -0.218 0.000 1.159 785 G CA 0.050 44.936 45.100 -0.357 0.000 0.763 785 G HN 0.765 nan 8.290 nan 0.000 0.549 786 R N -0.285 120.036 120.500 -0.298 0.000 2.103 786 R HA -0.169 4.171 4.340 0.000 0.000 0.242 786 R C 0.996 176.978 176.300 -0.529 0.000 1.142 786 R CA 1.559 57.389 56.100 -0.451 0.000 0.960 786 R CB -0.180 29.628 30.300 -0.820 0.000 0.858 786 R HN 0.473 nan 8.270 nan 0.000 0.439 787 Y N 1.193 121.313 120.300 -0.301 0.000 2.485 787 Y HA 0.164 4.714 4.550 0.000 0.000 0.260 787 Y C 0.801 176.389 175.900 -0.520 0.000 1.173 787 Y CA -0.304 57.350 58.100 -0.743 0.000 1.252 787 Y CB -0.845 37.229 38.460 -0.644 0.000 1.123 787 Y HN 0.238 nan 8.280 nan 0.000 0.524 788 N N -0.245 118.331 118.700 -0.206 0.000 1.099 788 N HA -0.306 4.434 4.740 0.000 0.000 0.125 788 N C -0.325 175.008 175.510 -0.294 0.000 0.649 788 N CA 1.264 54.216 53.050 -0.163 0.000 0.865 788 N CB -1.041 37.403 38.487 -0.071 0.000 1.240 788 N HN 0.052 nan 8.380 nan 0.000 0.580 789 V N 1.031 120.779 119.914 -0.278 0.000 2.347 789 V HA 0.408 4.528 4.120 0.000 0.000 0.280 789 V C 0.381 176.324 176.094 -0.253 0.000 1.021 789 V CA -0.536 61.539 62.300 -0.374 0.000 0.847 789 V CB 0.842 32.488 31.823 -0.294 0.000 0.990 789 V HN 0.342 nan 8.190 nan 0.000 0.444 790 I N 9.403 129.807 120.570 -0.277 0.000 2.517 790 I HA 0.197 4.367 4.170 0.000 0.000 0.285 790 I C -1.825 174.182 176.117 -0.184 0.000 1.106 790 I CA -1.155 60.071 61.300 -0.123 0.000 1.402 790 I CB 1.002 39.026 38.000 0.040 0.000 1.399 790 I HN 0.449 nan 8.210 nan 0.000 0.535 791 P HA 0.412 nan 4.420 nan 0.000 0.281 791 P C -1.181 175.675 177.300 -0.741 0.000 1.249 791 P CA -0.385 62.403 63.100 -0.521 0.000 0.810 791 P CB 1.686 33.003 31.700 -0.638 0.000 1.008 792 A N 2.738 125.213 122.820 -0.576 0.000 2.572 792 A HA 0.800 5.120 4.320 0.000 0.000 0.295 792 A C -0.565 177.005 177.584 -0.023 0.000 1.072 792 A CA -0.826 50.999 52.037 -0.353 0.000 0.691 792 A CB 1.175 19.981 19.000 -0.324 0.000 1.291 792 A HN 0.600 nan 8.150 nan 0.000 0.404 793 I N -1.361 119.277 120.570 0.114 0.000 2.740 793 I HA 0.730 4.900 4.170 0.000 0.000 0.303 793 I C -2.944 173.022 176.117 -0.252 0.000 1.044 793 I CA -3.013 58.249 61.300 -0.063 0.000 1.064 793 I CB 2.220 40.164 38.000 -0.093 0.000 1.249 793 I HN 0.236 nan 8.210 nan 0.000 0.433 794 P HA 0.081 nan 4.420 nan 0.000 0.268 794 P C 0.884 177.879 177.300 -0.508 0.000 1.208 794 P CA 0.141 62.919 63.100 -0.537 0.000 0.777 794 P CB 0.739 32.101 31.700 -0.563 0.000 0.875 795 G N 1.124 109.636 108.800 -0.480 0.000 2.448 795 G HA2 -0.219 3.741 3.960 0.000 0.000 0.219 795 G HA3 -0.219 3.741 3.960 0.000 0.000 0.219 795 G C 1.498 176.312 174.900 -0.143 0.000 1.127 795 G CA 0.428 45.219 45.100 -0.514 0.000 0.766 795 G HN 0.477 nan 8.290 nan 0.000 0.552 796 V N 0.453 120.308 119.914 -0.099 0.000 2.594 796 V HA 0.110 4.230 4.120 0.000 0.000 0.253 796 V C 1.356 177.471 176.094 0.035 0.000 1.069 796 V CA 0.738 63.040 62.300 0.002 0.000 1.082 796 V CB -0.235 31.605 31.823 0.029 0.000 0.680 796 V HN 0.235 nan 8.190 nan 0.000 0.469 797 L N 0.679 121.892 121.223 -0.018 0.000 2.418 797 L HA 0.335 4.675 4.340 0.000 0.000 0.265 797 L C 0.350 177.306 176.870 0.144 0.000 1.143 797 L CA -0.144 54.689 54.840 -0.012 0.000 0.809 797 L CB 0.762 42.645 42.059 -0.293 0.000 1.124 797 L HN 0.065 nan 8.230 nan 0.000 0.456 798 K N 0.248 120.692 120.400 0.074 0.000 2.087 798 K HA 0.335 4.655 4.320 0.000 0.000 0.255 798 K C 0.031 176.608 176.600 -0.039 0.000 0.988 798 K CA -0.438 55.852 56.287 0.004 0.000 0.915 798 K CB 1.200 33.696 32.500 -0.006 0.000 1.043 798 K HN 0.633 nan 8.250 nan 0.000 0.457 799 T N -1.247 113.216 114.554 -0.152 0.000 3.438 799 T HA 0.195 4.545 4.350 0.000 0.000 0.244 799 T C -0.649 173.948 174.700 -0.171 0.000 1.269 799 T CA -0.814 61.178 62.100 -0.180 0.000 1.371 799 T CB -0.523 68.192 68.868 -0.254 0.000 1.002 799 T HN 0.620 nan 8.240 nan 0.000 0.637 814 Q N 5.983 125.853 119.800 0.117 0.000 2.322 814 Q HA 0.561 4.901 4.340 0.000 0.000 0.256 814 Q C -0.688 175.438 176.000 0.211 0.000 0.960 814 Q CA -0.465 55.429 55.803 0.151 0.000 0.934 814 Q CB 2.120 30.984 28.738 0.209 0.000 1.200 814 Q HN 0.456 nan 8.270 nan 0.000 0.435 815 I N 3.787 124.441 120.570 0.140 0.000 2.337 815 I HA 0.170 4.340 4.170 0.000 0.000 0.291 815 I C 0.010 176.228 176.117 0.170 0.000 1.046 815 I CA -0.225 61.171 61.300 0.161 0.000 1.324 815 I CB 0.321 38.330 38.000 0.015 0.000 1.409 815 I HN 0.218 nan 8.210 nan 0.000 0.494 816 K N 6.226 126.786 120.400 0.267 0.000 2.376 816 K HA 0.367 4.687 4.320 0.000 0.000 0.257 816 K C -0.536 176.249 176.600 0.309 0.000 0.939 816 K CA -0.880 55.558 56.287 0.251 0.000 0.809 816 K CB 1.953 34.652 32.500 0.331 0.000 1.121 816 K HN 0.373 nan 8.250 nan 0.000 0.425 817 E N 2.513 122.837 120.200 0.206 0.000 2.384 817 E HA -0.013 4.337 4.350 0.000 0.000 0.266 817 E C 1.146 177.910 176.600 0.274 0.000 1.012 817 E CA 0.020 56.544 56.400 0.208 0.000 0.901 817 E CB 0.965 30.741 29.700 0.127 0.000 0.967 817 E HN 0.566 nan 8.360 nan 0.000 0.435 818 I N 2.294 122.959 120.570 0.157 0.000 2.700 818 I HA -0.266 3.904 4.170 0.000 0.000 0.261 818 I C 1.616 177.889 176.117 0.260 0.000 1.219 818 I CA 1.409 62.790 61.300 0.135 0.000 1.463 818 I CB 0.140 38.021 38.000 -0.198 0.000 1.092 818 I HN 0.474 nan 8.210 nan 0.000 0.452 819 T N -2.593 112.056 114.554 0.158 0.000 3.129 819 T HA 0.146 4.496 4.350 0.000 0.000 0.251 819 T C 0.939 175.680 174.700 0.069 0.000 1.117 819 T CA -0.191 61.972 62.100 0.105 0.000 1.034 819 T CB -0.428 68.474 68.868 0.056 0.000 0.968 819 T HN 0.136 nan 8.240 nan 0.000 0.526 820 S N 3.710 119.445 115.700 0.058 0.000 2.554 820 S HA 0.088 4.558 4.470 0.000 0.000 0.290 820 S C -1.209 173.293 174.600 -0.163 0.000 1.309 820 S CA -0.848 57.277 58.200 -0.126 0.000 1.047 820 S CB 0.842 63.822 63.200 -0.367 0.000 0.828 820 S HN 0.259 nan 8.310 nan 0.000 0.509 821 P HA -0.096 nan 4.420 nan 0.000 0.218 821 P C 0.886 178.056 177.300 -0.217 0.000 1.148 821 P CA 0.938 63.947 63.100 -0.151 0.000 0.822 821 P CB 0.095 31.715 31.700 -0.133 0.000 0.784 822 E N -1.714 118.228 120.200 -0.430 0.000 2.267 822 E HA -0.142 4.208 4.350 0.000 0.000 0.197 822 E C 0.884 177.253 176.600 -0.385 0.000 0.998 822 E CA 1.044 57.110 56.400 -0.556 0.000 0.830 822 E CB -0.632 28.367 29.700 -1.169 0.000 0.751 822 E HN 0.338 nan 8.360 nan 0.000 0.491 823 F N -0.897 118.994 119.950 -0.100 0.000 2.678 823 F HA 0.191 4.718 4.527 0.000 0.000 0.305 823 F C 1.914 177.644 175.800 -0.116 0.000 1.090 823 F CA 0.026 57.976 58.000 -0.082 0.000 1.272 823 F CB -0.321 38.747 39.000 0.114 0.000 1.060 823 F HN -0.056 nan 8.300 nan 0.000 0.576 824 S N -0.505 115.223 115.700 0.046 0.000 2.419 824 S HA -0.059 4.411 4.470 0.000 0.000 0.233 824 S C 0.883 175.463 174.600 -0.033 0.000 1.016 824 S CA 0.836 59.042 58.200 0.010 0.000 0.974 824 S CB -0.550 62.641 63.200 -0.016 0.000 0.786 824 S HN 0.298 nan 8.310 nan 0.000 0.492 825 S N -1.737 113.923 115.700 -0.067 0.000 2.656 825 S HA 0.504 4.974 4.470 0.000 0.000 0.273 825 S C 0.537 175.056 174.600 -0.135 0.000 1.168 825 S CA -0.200 57.945 58.200 -0.092 0.000 0.817 825 S CB 0.872 64.038 63.200 -0.056 0.000 1.146 825 S HN 0.025 nan 8.310 nan 0.000 0.475 826 T N 1.631 116.108 114.554 -0.129 0.000 2.684 826 T HA -0.122 4.228 4.350 0.000 0.000 0.267 826 T C 1.702 176.359 174.700 -0.072 0.000 1.036 826 T CA 1.784 63.808 62.100 -0.127 0.000 1.148 826 T CB -0.423 68.394 68.868 -0.086 0.000 0.863 826 T HN 0.554 nan 8.240 nan 0.000 0.436 827 Q N 0.760 120.534 119.800 -0.042 0.000 2.079 827 Q HA 0.104 4.444 4.340 0.000 0.000 0.200 827 Q C 2.764 178.762 176.000 -0.002 0.000 0.974 827 Q CA 1.444 57.239 55.803 -0.014 0.000 0.840 827 Q CB -0.883 27.849 28.738 -0.009 0.000 0.898 827 Q HN 0.576 nan 8.270 nan 0.000 0.430 828 A N 1.397 124.207 122.820 -0.016 0.000 1.908 828 A HA -0.244 4.076 4.320 0.000 0.000 0.218 828 A C 2.219 179.826 177.584 0.038 0.000 1.181 828 A CA 1.687 53.720 52.037 -0.007 0.000 0.627 828 A CB -0.492 18.483 19.000 -0.041 0.000 0.818 828 A HN 0.275 nan 8.150 nan 0.000 0.445 829 R N -0.439 120.077 120.500 0.027 0.000 2.080 829 R HA -0.132 4.208 4.340 0.000 0.000 0.236 829 R C 2.339 178.691 176.300 0.087 0.000 1.137 829 R CA 1.914 58.074 56.100 0.100 0.000 0.943 829 R CB -0.296 29.951 30.300 -0.088 0.000 0.846 829 R HN 0.510 nan 8.270 nan 0.000 0.431 830 K N 0.308 120.726 120.400 0.030 0.000 2.057 830 K HA -0.202 4.118 4.320 0.000 0.000 0.207 830 K C 2.123 178.780 176.600 0.095 0.000 1.049 830 K CA 1.445 57.763 56.287 0.051 0.000 0.931 830 K CB -0.070 32.475 32.500 0.076 0.000 0.714 830 K HN 0.230 nan 8.250 nan 0.000 0.440 831 E N 0.042 120.295 120.200 0.089 0.000 2.058 831 E HA -0.257 4.093 4.350 0.000 0.000 0.194 831 E C 1.964 178.635 176.600 0.119 0.000 0.997 831 E CA 1.344 57.799 56.400 0.090 0.000 0.801 831 E CB -0.140 29.601 29.700 0.069 0.000 0.746 831 E HN 0.326 nan 8.360 nan 0.000 0.450 832 Y N 0.933 121.244 120.300 0.019 0.000 2.163 832 Y HA -0.133 4.417 4.550 0.000 0.000 0.288 832 Y C 1.881 177.836 175.900 0.091 0.000 1.136 832 Y CA 1.512 59.624 58.100 0.020 0.000 1.147 832 Y CB -0.264 38.172 38.460 -0.040 0.000 0.987 832 Y HN 0.022 nan 8.280 nan 0.000 0.509 833 L N 0.186 121.417 121.223 0.013 0.000 2.093 833 L HA -0.232 4.108 4.340 0.000 0.000 0.208 833 L C 1.979 178.975 176.870 0.210 0.000 1.085 833 L CA 1.321 56.179 54.840 0.031 0.000 0.755 833 L CB -0.669 41.271 42.059 -0.199 0.000 0.904 833 L HN 0.225 nan 8.230 nan 0.000 0.435 834 N N 0.410 119.228 118.700 0.197 0.000 2.364 834 N HA -0.155 4.585 4.740 0.000 0.000 0.183 834 N C 1.634 177.202 175.510 0.098 0.000 1.022 834 N CA 1.047 54.224 53.050 0.212 0.000 0.883 834 N CB -0.097 38.486 38.487 0.160 0.000 0.965 834 N HN 0.378 nan 8.380 nan 0.000 0.438 835 K N -0.013 120.394 120.400 0.011 0.000 2.217 835 K HA 0.090 4.410 4.320 0.000 0.000 0.202 835 K C 1.580 178.127 176.600 -0.087 0.000 1.051 835 K CA 0.595 56.858 56.287 -0.039 0.000 0.952 835 K CB 0.176 32.639 32.500 -0.063 0.000 0.736 835 K HN 0.162 nan 8.250 nan 0.000 0.453 836 L N -0.765 120.369 121.223 -0.148 0.000 2.470 836 L HA 0.090 4.430 4.340 0.000 0.000 0.219 836 L C -0.060 176.604 176.870 -0.344 0.000 1.071 836 L CA 0.077 54.743 54.840 -0.289 0.000 0.850 836 L CB 0.408 42.185 42.059 -0.470 0.000 1.040 836 L HN 0.035 nan 8.230 nan 0.000 0.475 837 Y N 1.392 121.720 120.300 0.047 0.000 2.464 837 Y HA 0.337 4.887 4.550 0.000 0.000 0.326 837 Y C -2.167 173.762 175.900 0.048 0.000 0.969 837 Y CA -3.122 55.030 58.100 0.087 0.000 1.270 837 Y CB 0.553 39.155 38.460 0.237 0.000 1.103 837 Y HN -0.119 nan 8.280 nan 0.000 0.491 838 P HA 0.057 nan 4.420 nan 0.000 0.274 838 P C -0.116 177.209 177.300 0.042 0.000 1.231 838 P CA -0.473 62.668 63.100 0.067 0.000 0.790 838 P CB 1.210 32.934 31.700 0.041 0.000 0.951 839 M N 3.553 123.149 119.600 -0.006 0.000 2.269 839 M HA -0.036 4.444 4.480 0.000 0.000 0.350 839 M C 0.814 177.104 176.300 -0.016 0.000 1.429 839 M CA 0.414 55.669 55.300 -0.074 0.000 1.063 839 M CB -0.020 32.514 32.600 -0.110 0.000 1.841 839 M HN 0.327 nan 8.290 nan 0.000 0.455 840 N N 4.701 123.426 118.700 0.043 0.000 2.197 840 N HA 0.094 4.834 4.740 0.000 0.000 0.228 840 N C -1.214 174.490 175.510 0.323 0.000 1.212 840 N CA -0.169 52.998 53.050 0.194 0.000 0.883 840 N CB 0.189 38.828 38.487 0.255 0.000 1.107 840 N HN 0.708 nan 8.380 nan 0.000 0.519 841 Y N -1.915 118.358 120.300 -0.045 0.000 2.689 841 Y HA 0.682 5.232 4.550 0.000 0.000 0.333 841 Y C -1.457 174.327 175.900 -0.194 0.000 1.208 841 Y CA -1.260 56.703 58.100 -0.228 0.000 1.055 841 Y CB 0.797 38.943 38.460 -0.523 0.000 1.304 841 Y HN -0.167 nan 8.280 nan 0.000 0.455 842 E N 0.641 120.740 120.200 -0.168 0.000 2.227 842 E HA 0.666 5.016 4.350 0.000 0.000 0.268 842 E C -0.781 175.752 176.600 -0.111 0.000 0.907 842 E CA -0.827 55.449 56.400 -0.206 0.000 0.786 842 E CB 2.129 31.749 29.700 -0.134 0.000 1.191 842 E HN 1.204 nan 8.360 nan 0.000 0.411 843 G N 1.935 110.658 108.800 -0.127 0.000 2.640 843 G HA2 -0.125 3.835 3.960 0.000 0.000 0.686 843 G HA3 -0.125 3.835 3.960 0.000 0.000 0.686 843 G C -1.325 173.587 174.900 0.021 0.000 1.229 843 G CA -0.988 44.089 45.100 -0.038 0.000 0.796 843 G HN 0.580 nan 8.290 nan 0.000 0.654 844 D N 0.549 120.981 120.400 0.053 0.000 2.483 844 D HA 0.587 5.227 4.640 0.000 0.000 0.220 844 D C 0.333 176.773 176.300 0.235 0.000 1.173 844 D CA 0.243 54.333 54.000 0.150 0.000 0.964 844 D CB -0.213 40.660 40.800 0.121 0.000 1.046 844 D HN 0.753 nan 8.370 nan 0.000 0.517 845 I N 2.123 122.901 120.570 0.347 0.000 2.897 845 I HA 0.272 4.442 4.170 0.000 0.000 0.299 845 I C -1.579 174.776 176.117 0.396 0.000 1.527 845 I CA -1.160 60.342 61.300 0.336 0.000 0.979 845 I CB 1.376 39.430 38.000 0.089 0.000 1.360 845 I HN 0.020 nan 8.210 nan 0.000 0.495 846 F N 6.166 126.252 119.950 0.227 0.000 2.427 846 F HA 0.742 5.269 4.527 0.000 0.000 0.352 846 F C -0.118 175.540 175.800 -0.237 0.000 1.100 846 F CA 0.131 58.099 58.000 -0.054 0.000 1.191 846 F CB 0.870 39.549 39.000 -0.535 0.000 1.128 846 F HN 0.447 nan 8.300 nan 0.000 0.533 847 A N 6.202 128.261 122.820 -1.269 0.000 2.547 847 A HA 0.600 4.920 4.320 0.000 0.000 0.297 847 A C -1.524 175.513 177.584 -0.912 0.000 1.056 847 A CA -0.660 50.736 52.037 -1.068 0.000 0.688 847 A CB 1.687 19.862 19.000 -1.374 0.000 1.282 847 A HN 0.763 nan 8.150 nan 0.000 0.400 848 Q N 0.950 120.599 119.800 -0.252 0.000 2.345 848 Q HA 0.513 4.853 4.340 0.000 0.000 0.275 848 Q C -1.461 174.482 176.000 -0.095 0.000 1.063 848 Q CA -0.609 55.119 55.803 -0.126 0.000 0.819 848 Q CB 2.091 30.771 28.738 -0.096 0.000 1.356 848 Q HN 0.722 nan 8.270 nan 0.000 0.418 849 K N 3.744 123.815 120.400 -0.548 0.000 2.182 849 K HA 0.591 4.911 4.320 0.000 0.000 0.262 849 K C -1.449 174.987 176.600 -0.273 0.000 0.957 849 K CA -0.483 55.328 56.287 -0.792 0.000 0.842 849 K CB 0.932 32.431 32.500 -1.668 0.000 1.099 849 K HN 0.597 nan 8.250 nan 0.000 0.438 850 L N 4.454 125.643 121.223 -0.057 0.000 2.409 850 L HA 0.211 4.551 4.340 0.000 0.000 0.272 850 L C -0.044 176.862 176.870 0.060 0.000 0.980 850 L CA -0.584 54.278 54.840 0.036 0.000 0.826 850 L CB 1.797 43.945 42.059 0.148 0.000 1.268 850 L HN 1.042 nan 8.230 nan 0.000 0.407 851 D N 1.963 122.378 120.400 0.024 0.000 3.910 851 D HA -0.390 4.250 4.640 0.000 0.000 0.153 851 D C 0.339 176.665 176.300 0.043 0.000 0.802 851 D CA 2.076 56.102 54.000 0.043 0.000 1.009 851 D CB -0.390 40.459 40.800 0.082 0.000 0.453 851 D HN 0.670 nan 8.370 nan 0.000 0.422 852 N N 0.133 118.895 118.700 0.104 0.000 2.322 852 N HA 0.226 4.966 4.740 0.000 0.000 0.216 852 N C -0.513 175.157 175.510 0.267 0.000 1.144 852 N CA -0.149 53.008 53.050 0.178 0.000 0.830 852 N CB 0.213 38.786 38.487 0.144 0.000 1.034 852 N HN 0.192 nan 8.380 nan 0.000 0.484 853 R N -0.199 120.394 120.500 0.155 0.000 2.561 853 R HA 0.284 4.624 4.340 0.000 0.000 0.297 853 R C -1.441 174.865 176.300 0.010 0.000 0.969 853 R CA -0.614 55.571 56.100 0.142 0.000 0.879 853 R CB 1.439 31.776 30.300 0.062 0.000 1.178 853 R HN 0.154 nan 8.270 nan 0.000 0.445 854 W N 3.303 124.683 121.300 0.133 0.000 2.391 854 W HA 0.382 5.042 4.660 0.000 0.000 0.311 854 W C -0.635 175.905 176.519 0.035 0.000 1.087 854 W CA -0.343 57.041 57.345 0.064 0.000 1.209 854 W CB 0.966 30.377 29.460 -0.081 0.000 1.273 854 W HN 0.408 nan 8.180 nan 0.000 0.482 855 F N 3.640 123.849 119.950 0.431 0.000 2.427 855 F HA 0.590 5.117 4.527 0.000 0.000 0.346 855 F C -0.015 176.037 175.800 0.420 0.000 1.120 855 F CA -0.946 57.300 58.000 0.411 0.000 1.033 855 F CB 0.992 40.214 39.000 0.371 0.000 1.126 855 F HN -0.187 nan 8.300 nan 0.000 0.462 856 V N 3.997 124.297 119.914 0.643 0.000 2.789 856 V HA 0.555 4.675 4.120 0.000 0.000 0.311 856 V C -1.191 175.386 176.094 0.805 0.000 1.073 856 V CA -1.002 61.593 62.300 0.491 0.000 0.921 856 V CB 1.929 33.885 31.823 0.222 0.000 1.009 856 V HN 0.614 nan 8.190 nan 0.000 0.426 857 Y N 1.346 122.069 120.300 0.706 0.000 2.597 857 Y HA 0.594 5.144 4.550 0.000 0.000 0.340 857 Y C -0.722 175.512 175.900 0.557 0.000 1.097 857 Y CA -1.744 56.775 58.100 0.699 0.000 1.037 857 Y CB 1.295 40.080 38.460 0.542 0.000 1.305 857 Y HN 0.550 nan 8.280 nan 0.000 0.463 858 N N 1.822 120.997 118.700 0.792 0.000 2.470 858 N HA -0.004 4.737 4.740 0.000 0.000 0.268 858 N C -0.074 175.716 175.510 0.466 0.000 1.136 858 N CA -0.111 53.205 53.050 0.443 0.000 0.961 858 N CB 0.497 39.157 38.487 0.289 0.000 1.067 858 N HN 0.902 nan 8.380 nan 0.000 0.468 859 Y N 2.140 122.699 120.300 0.431 0.000 2.466 859 Y HA 0.371 4.921 4.550 0.000 0.000 0.272 859 Y C 0.220 176.243 175.900 0.204 0.000 1.169 859 Y CA -0.594 57.741 58.100 0.391 0.000 1.285 859 Y CB 0.007 38.717 38.460 0.416 0.000 1.078 859 Y HN 0.094 nan 8.280 nan 0.000 0.523 860 K N 1.249 121.644 120.400 -0.009 0.000 2.436 860 K HA 0.089 4.409 4.320 0.000 0.000 0.275 860 K C 0.776 177.451 176.600 0.125 0.000 0.999 860 K CA 0.170 56.480 56.287 0.040 0.000 0.980 860 K CB 2.199 34.669 32.500 -0.051 0.000 0.919 860 K HN 0.206 nan 8.250 nan 0.000 0.484 861 V N 1.613 121.646 119.914 0.198 0.000 2.490 861 V HA -0.030 4.090 4.120 0.000 0.000 0.238 861 V C 1.238 177.575 176.094 0.404 0.000 1.056 861 V CA 1.073 63.543 62.300 0.283 0.000 1.075 861 V CB -0.157 31.760 31.823 0.157 0.000 0.746 861 V HN 0.851 nan 8.190 nan 0.000 0.479 862 N N 0.188 119.052 118.700 0.274 0.000 2.466 862 N HA 0.149 4.889 4.740 0.000 0.000 0.272 862 N C -0.927 174.854 175.510 0.451 0.000 1.455 862 N CA -0.022 53.213 53.050 0.308 0.000 0.875 862 N CB 0.570 39.052 38.487 -0.007 0.000 1.372 862 N HN 0.356 nan 8.380 nan 0.000 0.492 863 E N 0.319 120.762 120.200 0.404 0.000 2.224 863 E HA 0.214 4.564 4.350 0.000 0.000 0.265 863 E C -0.942 175.612 176.600 -0.076 0.000 0.878 863 E CA -0.698 55.798 56.400 0.160 0.000 0.759 863 E CB 1.154 30.886 29.700 0.054 0.000 1.164 863 E HN 0.026 nan 8.360 nan 0.000 0.414 864 N N 2.481 120.841 118.700 -0.566 0.000 3.124 864 N HA 0.153 4.893 4.740 0.000 0.000 0.284 864 N C -1.562 173.723 175.510 -0.375 0.000 1.209 864 N CA -0.037 52.484 53.050 -0.882 0.000 1.149 864 N CB 0.083 37.739 38.487 -1.385 0.000 1.434 864 N HN 0.204 nan 8.380 nan 0.000 0.529 865 V N 2.697 122.480 119.914 -0.219 0.000 2.531 865 V HA 0.324 4.444 4.120 0.000 0.000 0.301 865 V C 0.274 176.311 176.094 -0.096 0.000 1.034 865 V CA -1.029 61.189 62.300 -0.136 0.000 0.865 865 V CB 1.888 33.645 31.823 -0.110 0.000 0.995 865 V HN 0.288 nan 8.190 nan 0.000 0.424 866 K N 3.404 123.767 120.400 -0.062 0.000 2.202 866 K HA 0.523 4.843 4.320 0.000 0.000 0.264 866 K C -0.496 176.092 176.600 -0.019 0.000 1.010 866 K CA -0.377 55.903 56.287 -0.012 0.000 0.940 866 K CB 0.808 33.311 32.500 0.006 0.000 0.983 866 K HN 0.629 nan 8.250 nan 0.000 0.475 867 Q N 0.370 120.179 119.800 0.015 0.000 2.423 867 Q HA 0.356 4.696 4.340 0.000 0.000 0.278 867 Q C -1.072 174.920 176.000 -0.014 0.000 1.097 867 Q CA -0.872 54.923 55.803 -0.014 0.000 0.809 867 Q CB 2.615 31.330 28.738 -0.038 0.000 1.391 867 Q HN 0.752 nan 8.270 nan 0.000 0.428 868 T N -2.096 112.433 114.554 -0.041 0.000 2.900 868 T HA 0.891 5.242 4.350 0.000 0.000 0.295 868 T C -0.278 174.362 174.700 -0.101 0.000 1.044 868 T CA -0.751 61.300 62.100 -0.082 0.000 0.995 868 T CB 1.964 70.797 68.868 -0.058 0.000 1.072 868 T HN 0.709 nan 8.240 nan 0.000 0.473 869 G N 0.581 109.277 108.800 -0.174 0.000 2.695 869 G HA2 0.645 4.605 3.960 0.000 0.000 0.290 869 G HA3 0.645 4.605 3.960 0.000 0.000 0.290 869 G C -1.921 172.840 174.900 -0.232 0.000 1.410 869 G CA -1.029 43.971 45.100 -0.167 0.000 0.844 869 G HN 0.821 nan 8.290 nan 0.000 0.478 870 K N 0.741 121.010 120.400 -0.218 0.000 2.463 870 K HA 0.583 4.903 4.320 0.000 0.000 0.255 870 K C -1.342 175.031 176.600 -0.377 0.000 0.942 870 K CA -0.702 55.429 56.287 -0.260 0.000 0.814 870 K CB 1.234 33.635 32.500 -0.165 0.000 1.122 870 K HN 0.228 nan 8.250 nan 0.000 0.425 871 L N 3.167 124.063 121.223 -0.544 0.000 2.354 871 L HA 0.562 4.902 4.340 0.000 0.000 0.269 871 L C -0.478 176.063 176.870 -0.547 0.000 1.005 871 L CA -0.788 53.498 54.840 -0.923 0.000 0.819 871 L CB 1.590 42.707 42.059 -1.569 0.000 1.311 871 L HN 0.666 nan 8.230 nan 0.000 0.423 872 K N 2.018 122.203 120.400 -0.358 0.000 2.324 872 K HA 0.627 4.947 4.320 0.000 0.000 0.253 872 K C -1.474 175.143 176.600 0.028 0.000 0.932 872 K CA -0.335 55.917 56.287 -0.059 0.000 0.799 872 K CB 2.131 34.653 32.500 0.037 0.000 1.154 872 K HN 0.226 nan 8.250 nan 0.000 0.425 873 F N 2.737 122.831 119.950 0.239 0.000 2.359 873 F HA 0.251 4.778 4.527 0.000 0.000 0.369 873 F C 0.658 176.546 175.800 0.146 0.000 1.084 873 F CA -0.623 57.512 58.000 0.224 0.000 1.096 873 F CB 0.357 39.485 39.000 0.213 0.000 1.335 873 F HN 0.752 nan 8.300 nan 0.000 0.457 874 N N 0.423 119.278 118.700 0.258 0.000 1.414 874 N HA -0.394 4.346 4.740 0.000 0.000 0.142 874 N C 1.375 176.975 175.510 0.151 0.000 0.587 874 N CA 1.998 55.151 53.050 0.171 0.000 1.068 874 N CB -1.051 37.527 38.487 0.152 0.000 1.317 874 N HN 0.465 nan 8.380 nan 0.000 0.463 875 S N -0.562 115.223 115.700 0.141 0.000 2.528 875 S HA 0.211 4.682 4.470 0.000 0.000 0.219 875 S C 0.038 174.712 174.600 0.124 0.000 0.985 875 S CA -0.259 58.006 58.200 0.109 0.000 0.914 875 S CB -0.076 63.175 63.200 0.085 0.000 0.776 875 S HN 0.310 nan 8.310 nan 0.000 0.526 876 L N 2.804 124.142 121.223 0.192 0.000 2.319 876 L HA 0.487 4.827 4.340 0.000 0.000 0.280 876 L C -0.233 176.766 176.870 0.214 0.000 1.099 876 L CA 0.193 55.156 54.840 0.205 0.000 0.828 876 L CB 0.932 43.156 42.059 0.275 0.000 1.150 876 L HN 0.073 nan 8.230 nan 0.000 0.442 877 E N 5.786 126.051 120.200 0.108 0.000 2.171 877 E HA 0.419 4.769 4.350 0.000 0.000 0.271 877 E C -1.381 175.227 176.600 0.013 0.000 0.916 877 E CA -0.665 55.759 56.400 0.041 0.000 0.774 877 E CB 1.476 31.177 29.700 0.002 0.000 1.128 877 E HN 0.749 nan 8.360 nan 0.000 0.403 878 M N 4.955 124.526 119.600 -0.048 0.000 2.197 878 M HA 0.399 4.879 4.480 0.000 0.000 0.301 878 M C -1.647 174.524 176.300 -0.214 0.000 0.987 878 M CA -0.577 54.662 55.300 -0.102 0.000 0.921 878 M CB 1.233 33.796 32.600 -0.061 0.000 1.569 878 M HN 0.392 nan 8.290 nan 0.000 0.431 879 N N 3.751 122.347 118.700 -0.173 0.000 2.487 879 N HA 0.612 5.352 4.740 0.000 0.000 0.292 879 N C -1.042 174.338 175.510 -0.215 0.000 1.108 879 N CA -0.380 52.553 53.050 -0.195 0.000 0.956 879 N CB 2.438 40.852 38.487 -0.121 0.000 1.176 879 N HN 0.556 nan 8.380 nan 0.000 0.484 880 V N -1.482 118.270 119.914 -0.270 0.000 2.823 880 V HA 0.591 4.711 4.120 0.000 0.000 0.312 880 V C -0.489 175.509 176.094 -0.161 0.000 1.072 880 V CA -0.856 61.298 62.300 -0.243 0.000 0.937 880 V CB 2.253 33.769 31.823 -0.512 0.000 1.013 880 V HN 0.733 nan 8.190 nan 0.000 0.430 881 E N 2.961 123.174 120.200 0.021 0.000 2.218 881 E HA 0.566 4.916 4.350 0.000 0.000 0.263 881 E C -2.215 174.609 176.600 0.373 0.000 0.879 881 E CA -0.623 55.833 56.400 0.093 0.000 0.762 881 E CB 1.723 31.469 29.700 0.076 0.000 1.166 881 E HN 0.639 nan 8.360 nan 0.000 0.415 882 F N 2.217 122.200 119.950 0.056 0.000 2.520 882 F HA 0.364 4.891 4.527 0.000 0.000 0.322 882 F C 0.666 176.495 175.800 0.047 0.000 1.103 882 F CA -1.188 56.861 58.000 0.082 0.000 0.926 882 F CB 1.728 40.804 39.000 0.127 0.000 1.154 882 F HN 0.462 nan 8.300 nan 0.000 0.453 883 E N 3.430 123.742 120.200 0.187 0.000 2.369 883 E HA 0.232 4.582 4.350 0.000 0.000 0.255 883 E C -2.291 174.358 176.600 0.080 0.000 1.172 883 E CA -1.561 54.896 56.400 0.096 0.000 0.932 883 E CB 0.301 30.046 29.700 0.074 0.000 1.040 883 E HN 0.196 nan 8.360 nan 0.000 0.454 884 P HA -0.052 nan 4.420 nan 0.000 0.269 884 P C -1.241 175.946 177.300 -0.189 0.000 1.217 884 P CA 0.499 63.489 63.100 -0.183 0.000 0.783 884 P CB 0.135 31.659 31.700 -0.293 0.000 0.898 885 H N -2.210 116.961 119.070 0.168 0.000 2.748 885 H HA -0.105 4.451 4.556 0.000 0.000 0.322 885 H C -0.723 174.659 175.328 0.089 0.000 1.208 885 H CA 0.480 56.598 56.048 0.116 0.000 1.151 885 H CB -2.705 27.099 29.762 0.071 0.000 1.505 885 H HN 0.243 nan 8.280 nan 0.000 0.429 886 T N 0.986 115.626 114.554 0.143 0.000 2.991 886 T HA 0.489 4.839 4.350 0.000 0.000 0.303 886 T C -0.603 174.163 174.700 0.111 0.000 1.015 886 T CA -0.931 61.136 62.100 -0.054 0.000 1.007 886 T CB 1.200 69.876 68.868 -0.320 0.000 1.034 886 T HN 0.409 nan 8.240 nan 0.000 0.446 887 Y N 0.184 120.488 120.300 0.007 0.000 2.536 887 Y HA 0.940 5.490 4.550 0.000 0.000 0.347 887 Y C -0.070 175.904 175.900 0.124 0.000 1.000 887 Y CA -1.359 56.904 58.100 0.271 0.000 1.051 887 Y CB 1.565 40.228 38.460 0.337 0.000 1.259 887 Y HN 0.812 nan 8.280 nan 0.000 0.468 888 G N 1.723 110.810 108.800 0.478 0.000 2.659 888 G HA2 0.675 4.635 3.960 0.000 0.000 0.296 888 G HA3 0.675 4.635 3.960 0.000 0.000 0.296 888 G C -2.026 172.793 174.900 -0.136 0.000 1.369 888 G CA -1.157 43.938 45.100 -0.009 0.000 0.937 888 G HN 0.749 nan 8.290 nan 0.000 0.485 889 I N 0.477 120.675 120.570 -0.619 0.000 2.447 889 I HA 0.407 4.577 4.170 0.000 0.000 0.287 889 I C -1.300 174.382 176.117 -0.726 0.000 1.023 889 I CA -0.538 60.373 61.300 -0.647 0.000 1.083 889 I CB 1.959 39.507 38.000 -0.753 0.000 1.245 889 I HN 0.235 nan 8.210 nan 0.000 0.434 890 F N 4.390 124.296 119.950 -0.074 0.000 2.445 890 F HA 0.407 4.934 4.527 0.000 0.000 0.348 890 F C 0.247 176.133 175.800 0.143 0.000 1.125 890 F CA -0.599 57.456 58.000 0.091 0.000 0.983 890 F CB 1.492 40.678 39.000 0.310 0.000 1.198 890 F HN 0.410 nan 8.300 nan 0.000 0.436 891 E N 3.153 123.417 120.200 0.107 0.000 2.145 891 E HA 0.400 4.750 4.350 0.000 0.000 0.270 891 E C -0.541 176.000 176.600 -0.097 0.000 0.906 891 E CA -1.208 55.225 56.400 0.055 0.000 0.761 891 E CB 0.996 30.702 29.700 0.009 0.000 1.116 891 E HN 0.467 nan 8.360 nan 0.000 0.408 892 R N 5.004 125.382 120.500 -0.204 0.000 2.421 892 R HA 0.208 4.548 4.340 0.000 0.000 0.305 892 R C -0.326 175.893 176.300 -0.135 0.000 1.039 892 R CA 0.157 56.055 56.100 -0.337 0.000 1.003 892 R CB -0.156 29.936 30.300 -0.348 0.000 0.959 892 R HN 0.579 nan 8.270 nan 0.000 0.427 893 I N 0.802 121.281 120.570 -0.152 0.000 3.023 893 I HA 0.439 4.609 4.170 0.000 0.000 0.312 893 I C 1.030 177.056 176.117 -0.152 0.000 1.056 893 I CA -0.673 60.557 61.300 -0.117 0.000 1.033 893 I CB 2.152 40.093 38.000 -0.098 0.000 1.233 893 I HN 0.674 nan 8.210 nan 0.000 0.462 894 S N 1.487 117.106 115.700 -0.134 0.000 2.383 894 S HA -0.220 4.250 4.470 0.000 0.000 0.229 894 S C 1.101 175.576 174.600 -0.207 0.000 1.030 894 S CA 1.614 59.731 58.200 -0.138 0.000 1.002 894 S CB -0.888 62.243 63.200 -0.116 0.000 0.829 894 S HN 0.918 nan 8.310 nan 0.000 0.467 895 N N 1.445 119.971 118.700 -0.290 0.000 2.238 895 N HA 0.461 5.201 4.740 0.000 0.000 0.222 895 N C 0.615 175.779 175.510 -0.577 0.000 1.133 895 N CA 0.319 53.133 53.050 -0.392 0.000 0.854 895 N CB 0.495 38.695 38.487 -0.477 0.000 1.041 895 N HN 0.596 nan 8.380 nan 0.000 0.510 896 G N -0.320 108.091 108.800 -0.648 0.000 2.530 896 G HA2 0.281 4.241 3.960 0.000 0.000 0.081 896 G HA3 0.281 4.241 3.960 0.000 0.000 0.081 896 G C -2.256 172.375 174.900 -0.448 0.000 1.062 896 G CA -0.441 44.004 45.100 -1.093 0.000 1.108 896 G HN 0.272 nan 8.290 nan 0.000 0.466 897 L N 0.173 121.314 121.223 -0.137 0.000 2.493 897 L HA 0.804 5.144 4.340 0.000 0.000 0.265 897 L C -0.965 175.907 176.870 0.003 0.000 0.954 897 L CA -0.816 54.019 54.840 -0.009 0.000 0.844 897 L CB 2.075 44.248 42.059 0.190 0.000 1.302 897 L HN 0.534 nan 8.230 nan 0.000 0.405 898 K N 3.567 123.936 120.400 -0.052 0.000 2.183 898 K HA 0.663 4.983 4.320 0.000 0.000 0.274 898 K C -1.585 174.888 176.600 -0.211 0.000 1.009 898 K CA -0.384 55.839 56.287 -0.107 0.000 0.888 898 K CB 1.365 33.826 32.500 -0.065 0.000 1.078 898 K HN 0.422 nan 8.250 nan 0.000 0.459 899 V N 5.256 124.900 119.914 -0.450 0.000 2.487 899 V HA 0.408 4.528 4.120 0.000 0.000 0.298 899 V C -0.305 175.414 176.094 -0.626 0.000 1.028 899 V CA -0.988 60.916 62.300 -0.660 0.000 0.860 899 V CB 1.723 32.926 31.823 -1.034 0.000 0.991 899 V HN 0.696 nan 8.190 nan 0.000 0.427 900 N N 4.037 122.400 118.700 -0.563 0.000 2.372 900 N HA 0.615 5.355 4.740 0.000 0.000 0.285 900 N C -1.349 173.876 175.510 -0.476 0.000 1.008 900 N CA -0.474 52.318 53.050 -0.430 0.000 0.880 900 N CB 2.913 41.197 38.487 -0.338 0.000 1.239 900 N HN 0.454 nan 8.380 nan 0.000 0.484 901 L N 2.523 123.514 121.223 -0.386 0.000 2.354 901 L HA 0.570 4.910 4.340 0.000 0.000 0.269 901 L C -0.921 175.688 176.870 -0.436 0.000 1.005 901 L CA -0.488 54.119 54.840 -0.388 0.000 0.819 901 L CB 1.728 43.643 42.059 -0.240 0.000 1.311 901 L HN 0.453 nan 8.230 nan 0.000 0.423 902 N N 2.524 120.841 118.700 -0.638 0.000 2.519 902 N HA 0.348 5.088 4.740 0.000 0.000 0.291 902 N C -1.409 173.833 175.510 -0.447 0.000 1.107 902 N CA -0.246 52.447 53.050 -0.596 0.000 0.904 902 N CB 1.247 39.192 38.487 -0.904 0.000 1.500 902 N HN 0.740 nan 8.380 nan 0.000 0.510 903 N N 3.233 121.832 118.700 -0.169 0.000 2.451 903 N HA 0.071 4.811 4.740 0.000 0.000 0.271 903 N C -0.742 174.823 175.510 0.092 0.000 1.410 903 N CA -0.427 52.596 53.050 -0.046 0.000 0.884 903 N CB -0.614 37.828 38.487 -0.074 0.000 1.332 903 N HN 0.226 nan 8.380 nan 0.000 0.498 904 F N 2.473 122.404 119.950 -0.032 0.000 2.541 904 F HA 0.320 4.847 4.527 0.000 0.000 0.378 904 F C 0.455 176.291 175.800 0.060 0.000 1.068 904 F CA -0.248 57.769 58.000 0.030 0.000 1.199 904 F CB 0.436 39.453 39.000 0.028 0.000 1.091 904 F HN 0.199 nan 8.300 nan 0.000 0.555 905 R N 4.791 125.018 120.500 -0.454 0.000 2.659 905 R HA 0.230 4.570 4.340 0.000 0.000 0.290 905 R C -0.965 175.097 176.300 -0.398 0.000 1.253 905 R CA -0.356 55.510 56.100 -0.391 0.000 1.010 905 R CB 0.872 31.084 30.300 -0.146 0.000 1.236 905 R HN 0.794 nan 8.270 nan 0.000 0.413 906 T N 0.428 114.718 114.554 -0.439 0.000 2.847 906 T HA 0.246 4.596 4.350 0.000 0.000 0.279 906 T C 0.262 174.886 174.700 -0.127 0.000 0.984 906 T CA -0.733 61.235 62.100 -0.221 0.000 0.988 906 T CB 1.069 69.871 68.868 -0.111 0.000 1.040 906 T HN 0.438 nan 8.240 nan 0.000 0.528 907 N N 0.671 119.337 118.700 -0.056 0.000 2.419 907 N HA 0.218 4.958 4.740 0.000 0.000 0.264 907 N C 0.278 175.766 175.510 -0.036 0.000 1.031 907 N CA -0.567 52.457 53.050 -0.044 0.000 0.951 907 N CB 0.822 39.308 38.487 -0.000 0.000 1.101 907 N HN 0.489 nan 8.380 nan 0.000 0.488 908 K N 2.198 122.543 120.400 -0.091 0.000 2.372 908 K HA 0.091 4.411 4.320 0.000 0.000 0.200 908 K C 0.015 176.590 176.600 -0.042 0.000 1.022 908 K CA -0.108 56.101 56.287 -0.129 0.000 1.125 908 K CB 0.569 32.912 32.500 -0.262 0.000 0.855 908 K HN 0.511 nan 8.250 nan 0.000 0.524 909 D N 1.160 121.566 120.400 0.011 0.000 2.182 909 D HA -0.147 4.493 4.640 0.000 0.000 0.201 909 D C 1.820 178.150 176.300 0.051 0.000 0.986 909 D CA 1.468 55.513 54.000 0.076 0.000 0.847 909 D CB -0.008 40.814 40.800 0.037 0.000 0.942 909 D HN 0.198 nan 8.370 nan 0.000 0.467 910 S N 0.183 115.878 115.700 -0.008 0.000 2.400 910 S HA -0.142 4.328 4.470 0.000 0.000 0.232 910 S C 2.136 176.638 174.600 -0.162 0.000 1.025 910 S CA 0.615 58.791 58.200 -0.039 0.000 0.993 910 S CB -0.663 62.539 63.200 0.003 0.000 0.808 910 S HN 0.282 nan 8.310 nan 0.000 0.478 911 L N -1.384 119.617 121.223 -0.370 0.000 2.201 911 L HA 0.070 4.410 4.340 0.000 0.000 0.212 911 L C 1.677 178.099 176.870 -0.745 0.000 1.105 911 L CA 0.956 55.333 54.840 -0.771 0.000 0.775 911 L CB -0.351 40.964 42.059 -1.240 0.000 0.913 911 L HN 0.440 nan 8.230 nan 0.000 0.440 912 W N -1.174 120.055 121.300 -0.120 0.000 3.102 912 W HA 0.224 4.884 4.660 0.000 0.000 0.401 912 W C 1.080 177.628 176.519 0.049 0.000 1.070 912 W CA -0.586 56.772 57.345 0.022 0.000 1.921 912 W CB 0.045 29.571 29.460 0.110 0.000 1.118 912 W HN -0.186 nan 8.180 nan 0.000 0.647 913 S N 2.059 117.825 115.700 0.111 0.000 2.566 913 S HA -0.081 4.389 4.470 0.000 0.000 0.280 913 S C 0.904 175.557 174.600 0.088 0.000 1.343 913 S CA 0.331 58.581 58.200 0.083 0.000 1.036 913 S CB 0.194 63.402 63.200 0.013 0.000 0.866 913 S HN 0.446 nan 8.310 nan 0.000 0.526 914 N N -1.294 117.455 118.700 0.082 0.000 2.965 914 N HA -0.175 4.565 4.740 0.000 0.000 0.232 914 N C -0.473 175.084 175.510 0.079 0.000 0.913 914 N CA 1.222 54.309 53.050 0.061 0.000 0.981 914 N CB -1.433 37.071 38.487 0.029 0.000 1.077 914 N HN 0.722 nan 8.380 nan 0.000 0.589 915 A N 0.359 123.265 122.820 0.142 0.000 2.310 915 A HA 0.576 4.896 4.320 0.000 0.000 0.304 915 A C 0.876 178.577 177.584 0.194 0.000 1.231 915 A CA -0.499 51.617 52.037 0.132 0.000 0.799 915 A CB 0.936 20.028 19.000 0.154 0.000 1.162 915 A HN 0.017 nan 8.150 nan 0.000 0.486 916 Q N 0.950 120.819 119.800 0.116 0.000 2.408 916 Q HA 0.114 4.454 4.340 0.000 0.000 0.205 916 Q C -0.426 175.684 176.000 0.184 0.000 0.919 916 Q CA 0.865 56.758 55.803 0.149 0.000 0.932 916 Q CB 0.353 29.142 28.738 0.085 0.000 1.058 916 Q HN 0.969 nan 8.270 nan 0.000 0.517 917 D N -2.897 117.546 120.400 0.072 0.000 2.665 917 D HA 0.393 5.033 4.640 0.000 0.000 0.287 917 D C 0.225 176.223 176.300 -0.503 0.000 1.266 917 D CA -0.166 53.828 54.000 -0.010 0.000 0.830 917 D CB 0.065 40.865 40.800 0.001 0.000 1.356 917 D HN -0.173 nan 8.370 nan 0.000 0.437 918 A N 0.242 122.731 122.820 -0.550 0.000 1.940 918 A HA -0.240 4.081 4.320 0.000 0.000 0.219 918 A C 1.807 179.057 177.584 -0.556 0.000 1.176 918 A CA 1.898 53.388 52.037 -0.911 0.000 0.631 918 A CB -1.062 17.648 19.000 -0.484 0.000 0.814 918 A HN 0.699 nan 8.150 nan 0.000 0.446 919 N N -0.549 117.965 118.700 -0.311 0.000 2.104 919 N HA -0.215 4.525 4.740 0.000 0.000 0.190 919 N C 1.930 177.323 175.510 -0.195 0.000 1.024 919 N CA 1.823 54.751 53.050 -0.202 0.000 0.853 919 N CB -0.162 38.252 38.487 -0.122 0.000 1.008 919 N HN 0.691 nan 8.380 nan 0.000 0.424 920 Q N 0.050 119.728 119.800 -0.203 0.000 2.083 920 Q HA 0.010 4.350 4.340 0.000 0.000 0.198 920 Q C 2.217 178.127 176.000 -0.150 0.000 0.969 920 Q CA 1.283 57.003 55.803 -0.137 0.000 0.838 920 Q CB -0.107 28.580 28.738 -0.085 0.000 0.900 920 Q HN 0.435 nan 8.270 nan 0.000 0.436 921 A N 1.678 124.312 122.820 -0.310 0.000 1.883 921 A HA -0.264 4.056 4.320 0.000 0.000 0.217 921 A C 1.987 179.522 177.584 -0.081 0.000 1.186 921 A CA 1.778 53.687 52.037 -0.213 0.000 0.624 921 A CB -0.527 18.005 19.000 -0.781 0.000 0.822 921 A HN 0.221 nan 8.150 nan 0.000 0.444 922 K N -0.954 119.331 120.400 -0.190 0.000 2.211 922 K HA -0.161 4.159 4.320 0.000 0.000 0.204 922 K C 0.752 177.331 176.600 -0.035 0.000 1.047 922 K CA 1.378 57.612 56.287 -0.089 0.000 0.935 922 K CB 0.036 32.458 32.500 -0.131 0.000 0.728 922 K HN 0.149 nan 8.250 nan 0.000 0.452 923 K N 0.592 120.963 120.400 -0.049 0.000 2.372 923 K HA 0.180 4.500 4.320 0.000 0.000 0.200 923 K C 0.233 176.821 176.600 -0.021 0.000 1.022 923 K CA -0.057 56.211 56.287 -0.031 0.000 1.125 923 K CB 0.003 32.480 32.500 -0.038 0.000 0.855 923 K HN 0.140 nan 8.250 nan 0.000 0.524 924 L N 3.265 124.480 121.223 -0.014 0.000 2.499 924 L HA 0.002 4.342 4.340 0.000 0.000 0.281 924 L C -1.716 175.132 176.870 -0.038 0.000 1.234 924 L CA -1.186 53.639 54.840 -0.025 0.000 0.839 924 L CB -0.166 41.876 42.059 -0.028 0.000 1.104 924 L HN -0.026 nan 8.230 nan 0.000 0.500 925 P HA 0.003 nan 4.420 nan 0.000 0.271 925 P C -1.035 176.223 177.300 -0.071 0.000 1.216 925 P CA -0.417 62.656 63.100 -0.045 0.000 0.771 925 P CB 0.453 32.128 31.700 -0.042 0.000 0.864 926 Q N 1.748 121.516 119.800 -0.053 0.000 2.310 926 Q HA -0.077 4.263 4.340 0.000 0.000 0.315 926 Q C 1.071 177.005 176.000 -0.111 0.000 1.081 926 Q CA 0.086 55.846 55.803 -0.073 0.000 0.981 926 Q CB 0.313 29.032 28.738 -0.032 0.000 1.184 926 Q HN 0.425 nan 8.270 nan 0.000 0.389 927 L N 2.992 124.106 121.223 -0.183 0.000 2.156 927 L HA -0.120 4.220 4.340 0.000 0.000 0.208 927 L C 0.466 177.262 176.870 -0.123 0.000 1.095 927 L CA 2.182 56.893 54.840 -0.215 0.000 0.770 927 L CB -0.689 41.135 42.059 -0.393 0.000 0.914 927 L HN 1.101 nan 8.230 nan 0.000 0.439 928 T N -4.320 110.182 114.554 -0.087 0.000 0.541 928 T HA -0.321 4.029 4.350 0.000 0.000 0.774 928 T C 0.862 175.564 174.700 0.003 0.000 0.992 928 T CA 0.968 63.056 62.100 -0.020 0.000 4.077 928 T CB -0.958 67.915 68.868 0.008 0.000 2.303 928 T HN 0.544 nan 8.240 nan 0.000 0.398 929 K N 1.587 122.014 120.400 0.044 0.000 2.009 929 K HA -0.120 4.200 4.320 0.000 0.000 0.210 929 K C 2.399 179.052 176.600 0.088 0.000 1.049 929 K CA 1.913 58.242 56.287 0.071 0.000 0.929 929 K CB -0.292 32.154 32.500 -0.090 0.000 0.714 929 K HN 0.692 nan 8.250 nan 0.000 0.440 930 K N -0.509 119.949 120.400 0.096 0.000 2.103 930 K HA -0.110 4.210 4.320 0.000 0.000 0.207 930 K C 2.159 178.840 176.600 0.135 0.000 1.048 930 K CA 1.358 57.753 56.287 0.180 0.000 0.930 930 K CB -0.247 32.376 32.500 0.205 0.000 0.716 930 K HN 0.397 nan 8.250 nan 0.000 0.444 931 G N 0.869 109.715 108.800 0.076 0.000 2.408 931 G HA2 -0.210 3.750 3.960 0.000 0.000 0.217 931 G HA3 -0.210 3.750 3.960 0.000 0.000 0.217 931 G C 1.569 176.495 174.900 0.043 0.000 1.150 931 G CA 0.826 45.954 45.100 0.047 0.000 0.776 931 G HN 0.346 nan 8.290 nan 0.000 0.542 932 A N 0.655 123.469 122.820 -0.009 0.000 1.929 932 A HA 0.177 4.497 4.320 0.000 0.000 0.216 932 A C 2.347 180.000 177.584 0.114 0.000 1.176 932 A CA 0.906 52.886 52.037 -0.095 0.000 0.628 932 A CB -0.275 18.513 19.000 -0.354 0.000 0.816 932 A HN 0.338 nan 8.150 nan 0.000 0.444 933 I N -0.404 120.282 120.570 0.193 0.000 2.208 933 I HA -0.282 3.888 4.170 0.000 0.000 0.245 933 I C 2.511 178.737 176.117 0.182 0.000 1.097 933 I CA 1.926 63.365 61.300 0.233 0.000 1.363 933 I CB -0.177 37.989 38.000 0.276 0.000 1.051 933 I HN 0.327 nan 8.210 nan 0.000 0.413 934 K N 0.149 120.641 120.400 0.154 0.000 2.097 934 K HA -0.254 4.066 4.320 0.000 0.000 0.205 934 K C 2.098 178.753 176.600 0.090 0.000 1.050 934 K CA 1.524 57.873 56.287 0.103 0.000 0.938 934 K CB -0.317 32.237 32.500 0.091 0.000 0.718 934 K HN 0.334 nan 8.250 nan 0.000 0.442 935 W N 1.293 122.577 121.300 -0.027 0.000 2.338 935 W HA -0.171 4.489 4.660 0.000 0.000 0.304 935 W C 1.390 177.905 176.519 -0.005 0.000 1.212 935 W CA 1.639 58.981 57.345 -0.006 0.000 1.264 935 W CB -0.102 29.298 29.460 -0.100 0.000 1.142 935 W HN 0.020 nan 8.180 nan 0.000 0.512 936 I N 0.531 121.230 120.570 0.215 0.000 2.226 936 I HA -0.309 3.861 4.170 0.000 0.000 0.245 936 I C 2.276 178.372 176.117 -0.034 0.000 1.100 936 I CA 1.872 63.246 61.300 0.123 0.000 1.374 936 I CB -0.644 37.522 38.000 0.277 0.000 1.057 936 I HN 0.037 nan 8.210 nan 0.000 0.413 937 E N 0.602 120.787 120.200 -0.025 0.000 2.051 937 E HA -0.243 4.107 4.350 0.000 0.000 0.192 937 E C 1.984 178.460 176.600 -0.208 0.000 0.991 937 E CA 1.415 57.773 56.400 -0.070 0.000 0.799 937 E CB -0.055 29.627 29.700 -0.030 0.000 0.748 937 E HN 0.559 nan 8.360 nan 0.000 0.449 938 E N -0.865 119.117 120.200 -0.363 0.000 2.340 938 E HA -0.010 4.340 4.350 0.000 0.000 0.194 938 E C 1.159 177.239 176.600 -0.867 0.000 0.996 938 E CA 0.471 56.511 56.400 -0.600 0.000 0.869 938 E CB 0.402 29.672 29.700 -0.716 0.000 0.835 938 E HN 0.311 nan 8.360 nan 0.000 0.493 939 H N -2.421 116.291 119.070 -0.598 0.000 3.398 939 H HA 0.124 4.680 4.556 0.000 0.000 0.260 939 H C 0.267 175.099 175.328 -0.826 0.000 1.189 939 H CA 0.104 55.669 56.048 -0.805 0.000 1.145 939 H CB 0.639 29.651 29.762 -1.250 0.000 1.599 939 H HN 0.127 nan 8.280 nan 0.000 0.615 940 Y N 0.408 120.263 120.300 -0.743 0.000 2.769 940 Y HA 0.161 4.711 4.550 0.000 0.000 0.266 940 Y C 1.947 177.703 175.900 -0.239 0.000 1.091 940 Y CA -0.003 57.804 58.100 -0.488 0.000 1.272 940 Y CB 0.071 38.301 38.460 -0.383 0.000 1.469 940 Y HN -0.141 nan 8.280 nan 0.000 0.475 941 I N 1.965 122.433 120.570 -0.170 0.000 2.286 941 I HA -0.186 3.984 4.170 0.000 0.000 0.248 941 I C 0.622 176.635 176.117 -0.173 0.000 1.115 941 I CA 1.620 62.828 61.300 -0.153 0.000 1.392 941 I CB -1.170 36.795 38.000 -0.059 0.000 1.065 941 I HN 0.265 nan 8.210 nan 0.000 0.418 942 K N -0.378 119.905 120.400 -0.195 0.000 2.433 942 K HA 0.277 4.597 4.320 0.000 0.000 0.252 942 K C -0.687 175.797 176.600 -0.193 0.000 1.015 942 K CA -0.551 55.639 56.287 -0.162 0.000 0.860 942 K CB 2.194 34.622 32.500 -0.119 0.000 1.359 942 K HN -0.200 nan 8.250 nan 0.000 0.452 943 D N 0.172 120.497 120.400 -0.125 0.000 2.837 943 D HA -0.120 4.520 4.640 0.000 0.000 0.230 943 D C -0.853 175.354 176.300 -0.156 0.000 1.152 943 D CA 1.358 55.303 54.000 -0.092 0.000 0.736 943 D CB -1.761 39.006 40.800 -0.055 0.000 1.084 943 D HN 0.710 nan 8.370 nan 0.000 0.429 944 T N 1.316 115.700 114.554 -0.283 0.000 2.928 944 T HA 0.049 4.399 4.350 0.000 0.000 0.305 944 T C 0.856 175.292 174.700 -0.440 0.000 1.035 944 T CA -0.107 61.680 62.100 -0.521 0.000 1.145 944 T CB 0.798 69.020 68.868 -1.078 0.000 0.963 944 T HN -0.042 nan 8.240 nan 0.000 0.545 945 Q N 3.015 122.643 119.800 -0.288 0.000 2.566 945 Q HA 0.263 4.603 4.340 0.000 0.000 0.221 945 Q C -0.418 175.507 176.000 -0.125 0.000 1.195 945 Q CA -0.115 55.614 55.803 -0.122 0.000 0.967 945 Q CB -0.163 28.560 28.738 -0.024 0.000 1.337 945 Q HN 0.537 nan 8.270 nan 0.000 0.553 946 F N 0.227 120.195 119.950 0.030 0.000 2.496 946 F HA 0.265 4.792 4.527 0.000 0.000 0.344 946 F C 1.665 177.465 175.800 -0.001 0.000 1.155 946 F CA 0.226 58.241 58.000 0.024 0.000 1.302 946 F CB 0.479 39.513 39.000 0.056 0.000 1.159 946 F HN 0.390 nan 8.300 nan 0.000 0.595 947 G N 0.916 109.817 108.800 0.168 0.000 2.634 947 G HA2 0.202 4.162 3.960 0.000 0.000 0.255 947 G HA3 0.202 4.162 3.960 0.000 0.000 0.255 947 G C -0.462 174.500 174.900 0.104 0.000 1.205 947 G CA -0.728 44.420 45.100 0.079 0.000 0.884 947 G HN 0.449 nan 8.290 nan 0.000 0.549 948 E N 0.286 120.532 120.200 0.076 0.000 2.398 948 E HA 0.072 4.422 4.350 0.000 0.000 0.263 948 E C 0.462 177.103 176.600 0.067 0.000 1.046 948 E CA 0.173 56.614 56.400 0.068 0.000 0.908 948 E CB 0.833 30.568 29.700 0.058 0.000 0.963 948 E HN 0.317 nan 8.360 nan 0.000 0.431 949 K N 2.394 122.829 120.400 0.057 0.000 2.355 949 K HA 0.118 4.438 4.320 0.000 0.000 0.270 949 K C 0.553 177.185 176.600 0.054 0.000 1.003 949 K CA 0.196 56.517 56.287 0.056 0.000 0.957 949 K CB 0.593 33.119 32.500 0.042 0.000 0.939 949 K HN 0.472 nan 8.250 nan 0.000 0.482 950 R N -0.268 120.265 120.500 0.056 0.000 2.774 950 R HA 0.412 4.752 4.340 0.000 0.000 0.272 950 R C -1.296 175.034 176.300 0.050 0.000 1.000 950 R CA -0.953 55.178 56.100 0.053 0.000 0.906 950 R CB 0.687 31.025 30.300 0.062 0.000 1.227 950 R HN 0.192 nan 8.270 nan 0.000 0.468 951 V N 1.503 121.447 119.914 0.051 0.000 2.465 951 V HA 0.324 4.444 4.120 0.000 0.000 0.279 951 V C -0.070 176.071 176.094 0.077 0.000 1.045 951 V CA -0.072 62.263 62.300 0.058 0.000 0.938 951 V CB 1.560 33.413 31.823 0.051 0.000 0.986 951 V HN 0.801 nan 8.190 nan 0.000 0.467 952 T N 5.749 120.360 114.554 0.094 0.000 2.829 952 T HA 0.489 4.839 4.350 0.000 0.000 0.280 952 T C -0.419 174.385 174.700 0.173 0.000 0.999 952 T CA -0.749 61.446 62.100 0.158 0.000 0.983 952 T CB 1.207 70.156 68.868 0.136 0.000 0.968 952 T HN 0.573 nan 8.240 nan 0.000 0.446 953 K N 2.596 123.113 120.400 0.196 0.000 2.221 953 K HA 0.681 5.001 4.320 0.000 0.000 0.258 953 K C -0.878 175.815 176.600 0.155 0.000 0.944 953 K CA -0.687 55.686 56.287 0.144 0.000 0.823 953 K CB 1.985 34.538 32.500 0.088 0.000 1.113 953 K HN 0.474 nan 8.250 nan 0.000 0.431 954 I N 2.384 123.034 120.570 0.133 0.000 2.466 954 I HA 0.304 4.474 4.170 0.000 0.000 0.289 954 I C -0.911 175.233 176.117 0.045 0.000 1.026 954 I CA -1.180 60.174 61.300 0.089 0.000 1.078 954 I CB 2.088 40.199 38.000 0.186 0.000 1.249 954 I HN 0.178 nan 8.210 nan 0.000 0.429 955 V N 7.094 127.002 119.914 -0.009 0.000 2.444 955 V HA 0.450 4.570 4.120 0.000 0.000 0.294 955 V C -0.136 175.938 176.094 -0.034 0.000 1.022 955 V CA -0.519 61.774 62.300 -0.012 0.000 0.850 955 V CB 1.876 33.689 31.823 -0.018 0.000 0.992 955 V HN 0.476 nan 8.190 nan 0.000 0.426 956 L N 5.798 126.999 121.223 -0.037 0.000 2.295 956 L HA 0.663 5.003 4.340 0.000 0.000 0.285 956 L C 0.278 177.120 176.870 -0.046 0.000 1.035 956 L CA -0.504 54.290 54.840 -0.076 0.000 0.806 956 L CB 1.386 43.331 42.059 -0.189 0.000 1.214 956 L HN 0.545 nan 8.230 nan 0.000 0.426 957 R N 1.188 121.670 120.500 -0.031 0.000 2.873 957 R HA 0.552 4.892 4.340 0.000 0.000 0.264 957 R C 0.303 176.613 176.300 0.016 0.000 1.026 957 R CA -0.476 55.630 56.100 0.009 0.000 1.002 957 R CB 1.712 32.016 30.300 0.007 0.000 1.174 957 R HN 0.831 nan 8.270 nan 0.000 0.488 958 G N 1.267 110.101 108.800 0.057 0.000 2.272 958 G HA2 -0.243 3.717 3.960 0.000 0.000 0.280 958 G HA3 -0.243 3.717 3.960 0.000 0.000 0.280 958 G C -0.509 174.439 174.900 0.081 0.000 1.067 958 G CA -0.053 45.077 45.100 0.050 0.000 0.902 958 G HN 0.304 nan 8.290 nan 0.000 0.500 959 I N -0.041 120.620 120.570 0.151 0.000 2.474 959 I HA 0.475 4.645 4.170 0.000 0.000 0.294 959 I C 0.647 176.917 176.117 0.255 0.000 1.005 959 I CA -0.941 60.418 61.300 0.098 0.000 1.113 959 I CB 1.725 39.679 38.000 -0.076 0.000 1.289 959 I HN 0.036 nan 8.210 nan 0.000 0.436 960 D N 3.827 124.339 120.400 0.187 0.000 2.216 960 D HA 0.053 4.694 4.640 0.000 0.000 0.208 960 D C 0.469 176.871 176.300 0.170 0.000 0.960 960 D CA 0.970 55.098 54.000 0.214 0.000 0.861 960 D CB 0.437 41.339 40.800 0.170 0.000 0.985 960 D HN 0.363 nan 8.370 nan 0.000 0.493 961 K N 0.066 120.430 120.400 -0.061 0.000 2.477 961 K HA 0.297 4.617 4.320 0.000 0.000 0.255 961 K C -1.217 174.911 176.600 -0.786 0.000 0.952 961 K CA -0.866 55.264 56.287 -0.261 0.000 0.826 961 K CB 2.056 34.517 32.500 -0.065 0.000 1.331 961 K HN -0.209 nan 8.250 nan 0.000 0.437 962 L N 4.576 125.190 121.223 -1.016 0.000 2.584 962 L HA 0.189 4.529 4.340 0.000 0.000 0.272 962 L C -2.326 174.365 176.870 -0.299 0.000 1.195 962 L CA -0.577 53.783 54.840 -0.799 0.000 0.920 962 L CB -0.099 41.731 42.059 -0.381 0.000 1.173 962 L HN 0.508 nan 8.230 nan 0.000 0.489 963 P HA 0.306 nan 4.420 nan 0.000 0.274 963 P C -1.144 176.185 177.300 0.048 0.000 1.237 963 P CA -0.427 62.712 63.100 0.066 0.000 0.793 963 P CB 0.584 32.386 31.700 0.169 0.000 0.977 964 T N -1.569 113.057 114.554 0.121 0.000 2.885 964 T HA 0.658 5.008 4.350 0.000 0.000 0.285 964 T C 0.064 174.728 174.700 -0.060 0.000 1.019 964 T CA -0.853 61.254 62.100 0.010 0.000 1.010 964 T CB 0.707 69.612 68.868 0.062 0.000 1.022 964 T HN 0.148 nan 8.240 nan 0.000 0.466 965 I N 2.529 122.951 120.570 -0.246 0.000 2.365 965 I HA 0.403 4.573 4.170 0.000 0.000 0.291 965 I C -0.178 175.599 176.117 -0.566 0.000 1.004 965 I CA -0.669 60.477 61.300 -0.256 0.000 1.311 965 I CB 0.788 38.629 38.000 -0.265 0.000 1.401 965 I HN 0.737 nan 8.210 nan 0.000 0.491 966 H N 2.251 121.231 119.070 -0.150 0.000 2.865 966 H HA 0.302 4.858 4.556 0.000 0.000 0.372 966 H C -0.030 175.280 175.328 -0.030 0.000 1.173 966 H CA -0.626 55.335 56.048 -0.145 0.000 1.147 966 H CB 1.800 31.357 29.762 -0.342 0.000 1.805 966 H HN 0.588 nan 8.280 nan 0.000 0.553 967 S N 0.705 116.469 115.700 0.108 0.000 3.559 967 S HA -0.205 4.265 4.470 0.000 0.000 0.369 967 S C -0.200 174.448 174.600 0.079 0.000 0.987 967 S CA 0.152 58.403 58.200 0.085 0.000 1.187 967 S CB -1.255 61.997 63.200 0.086 0.000 0.914 967 S HN 0.462 nan 8.310 nan 0.000 0.480 968 L N 2.261 123.520 121.223 0.059 0.000 2.313 968 L HA 0.632 4.972 4.340 0.000 0.000 0.282 968 L C 0.336 177.223 176.870 0.029 0.000 1.092 968 L CA 0.759 55.625 54.840 0.043 0.000 0.831 968 L CB 0.807 42.859 42.059 -0.011 0.000 1.159 968 L HN 0.474 nan 8.230 nan 0.000 0.442 969 S N 2.791 118.467 115.700 -0.040 0.000 2.625 969 S HA 1.041 5.511 4.470 0.000 0.000 0.271 969 S C -0.428 174.073 174.600 -0.165 0.000 1.161 969 S CA -0.182 58.009 58.200 -0.015 0.000 0.820 969 S CB 1.598 64.808 63.200 0.017 0.000 1.137 969 S HN 1.170 nan 8.310 nan 0.000 0.470 970 G N -0.093 108.697 108.800 -0.016 0.000 2.325 970 G HA2 0.465 4.425 3.960 0.000 0.000 0.295 970 G HA3 0.465 4.425 3.960 0.000 0.000 0.295 970 G C -1.018 173.933 174.900 0.085 0.000 1.274 970 G CA -0.383 44.684 45.100 -0.055 0.000 0.857 970 G HN 0.931 nan 8.290 nan 0.000 0.499 971 T N 1.297 115.866 114.554 0.026 0.000 2.866 971 T HA 0.141 4.491 4.350 0.000 0.000 0.293 971 T C 0.822 175.538 174.700 0.027 0.000 1.005 971 T CA 0.589 62.674 62.100 -0.025 0.000 1.162 971 T CB 0.098 68.902 68.868 -0.106 0.000 0.968 971 T HN 0.675 nan 8.240 nan 0.000 0.530 972 N N 3.394 122.068 118.700 -0.044 0.000 2.357 972 N HA -0.092 4.648 4.740 0.000 0.000 0.257 972 N C 0.346 175.755 175.510 -0.168 0.000 1.250 972 N CA 0.511 53.512 53.050 -0.082 0.000 0.862 972 N CB -0.305 38.133 38.487 -0.082 0.000 1.066 972 N HN 0.702 nan 8.380 nan 0.000 0.468 973 N N 0.248 118.821 118.700 -0.212 0.000 2.735 973 N HA -0.238 4.502 4.740 0.000 0.000 0.248 973 N C -0.615 174.749 175.510 -0.243 0.000 1.083 973 N CA 0.761 53.658 53.050 -0.254 0.000 0.703 973 N CB -1.190 37.151 38.487 -0.243 0.000 1.005 973 N HN 0.628 nan 8.380 nan 0.000 0.550 974 S N -1.599 114.000 115.700 -0.169 0.000 2.733 974 S HA 0.218 4.688 4.470 0.000 0.000 0.247 974 S C -0.201 174.460 174.600 0.102 0.000 1.043 974 S CA -0.484 57.700 58.200 -0.027 0.000 1.066 974 S CB 0.165 63.399 63.200 0.057 0.000 1.045 974 S HN 0.477 nan 8.310 nan 0.000 0.586 975 Y N -0.836 119.430 120.300 -0.056 0.000 2.544 975 Y HA 0.818 5.368 4.550 0.000 0.000 0.342 975 Y C -1.336 174.535 175.900 -0.049 0.000 1.062 975 Y CA -1.366 56.709 58.100 -0.041 0.000 1.023 975 Y CB 0.382 38.821 38.460 -0.034 0.000 1.308 975 Y HN -0.183 nan 8.280 nan 0.000 0.457 976 D N 1.375 121.807 120.400 0.053 0.000 2.348 976 D HA 0.130 4.770 4.640 0.000 0.000 0.249 976 D C -0.651 175.698 176.300 0.080 0.000 1.110 976 D CA -0.454 53.544 54.000 -0.005 0.000 0.967 976 D CB 1.157 41.956 40.800 -0.001 0.000 1.139 976 D HN 0.682 nan 8.370 nan 0.000 0.466 977 Q N 1.108 120.916 119.800 0.013 0.000 2.274 977 Q HA 0.168 4.508 4.340 0.000 0.000 0.280 977 Q C -2.405 173.579 176.000 -0.026 0.000 1.047 977 Q CA -0.730 55.080 55.803 0.012 0.000 0.907 977 Q CB 0.436 29.156 28.738 -0.029 0.000 1.171 977 Q HN 0.035 nan 8.270 nan 0.000 0.381 978 P HA 0.013 nan 4.420 nan 0.000 0.266 978 P C -1.234 176.009 177.300 -0.095 0.000 1.195 978 P CA -0.002 63.022 63.100 -0.127 0.000 0.768 978 P CB 0.989 32.506 31.700 -0.305 0.000 0.838 979 S N 2.204 117.871 115.700 -0.055 0.000 2.462 979 S HA 0.546 5.016 4.470 0.000 0.000 0.294 979 S C -0.726 173.860 174.600 -0.023 0.000 1.144 979 S CA -0.498 57.681 58.200 -0.034 0.000 1.088 979 S CB -0.183 63.008 63.200 -0.014 0.000 1.009 979 S HN 0.155 nan 8.310 nan 0.000 0.484 980 L N 4.797 126.011 121.223 -0.015 0.000 2.334 980 L HA 0.589 4.929 4.340 0.000 0.000 0.276 980 L C 0.150 177.043 176.870 0.037 0.000 1.014 980 L CA -0.390 54.455 54.840 0.008 0.000 0.815 980 L CB 1.641 43.698 42.059 -0.004 0.000 1.268 980 L HN 0.579 nan 8.230 nan 0.000 0.428 981 N N 2.271 121.008 118.700 0.062 0.000 2.540 981 N HA 0.227 4.967 4.740 0.000 0.000 0.275 981 N C -1.808 173.789 175.510 0.145 0.000 1.053 981 N CA -0.376 52.721 53.050 0.079 0.000 0.876 981 N CB 1.097 39.609 38.487 0.041 0.000 1.284 981 N HN 0.315 nan 8.380 nan 0.000 0.518 982 F N 3.139 123.075 119.950 -0.024 0.000 2.405 982 F HA 0.371 4.898 4.527 0.000 0.000 0.355 982 F C -0.212 175.566 175.800 -0.037 0.000 1.121 982 F CA -1.313 56.669 58.000 -0.031 0.000 1.112 982 F CB 0.860 39.843 39.000 -0.029 0.000 1.126 982 F HN 0.305 nan 8.300 nan 0.000 0.481 983 D N 5.168 125.385 120.400 -0.304 0.000 2.477 983 D HA 0.102 4.742 4.640 0.000 0.000 0.239 983 D C 0.805 176.692 176.300 -0.688 0.000 1.102 983 D CA -0.166 53.597 54.000 -0.394 0.000 0.901 983 D CB 1.235 41.943 40.800 -0.153 0.000 1.026 983 D HN 0.722 nan 8.370 nan 0.000 0.515 984 Q N 4.041 123.229 119.800 -1.020 0.000 2.124 984 Q HA -0.222 4.118 4.340 0.000 0.000 0.202 984 Q C 1.426 177.086 176.000 -0.568 0.000 0.977 984 Q CA 2.105 57.272 55.803 -1.061 0.000 0.850 984 Q CB 0.074 28.357 28.738 -0.758 0.000 0.901 984 Q HN 0.462 nan 8.270 nan 0.000 0.429 985 K N -0.766 119.415 120.400 -0.365 0.000 2.097 985 K HA -0.039 4.281 4.320 0.000 0.000 0.205 985 K C 1.056 177.603 176.600 -0.088 0.000 1.050 985 K CA 1.749 57.917 56.287 -0.198 0.000 0.938 985 K CB -0.184 32.243 32.500 -0.121 0.000 0.718 985 K HN 0.215 nan 8.250 nan 0.000 0.442 986 N N 0.338 118.982 118.700 -0.092 0.000 2.268 986 N HA 0.073 4.813 4.740 0.000 0.000 0.204 986 N C -0.861 174.730 175.510 0.135 0.000 1.124 986 N CA -0.183 52.891 53.050 0.039 0.000 0.838 986 N CB 0.143 38.628 38.487 -0.004 0.000 0.994 986 N HN 0.227 nan 8.380 nan 0.000 0.489 987 H N -0.052 119.021 119.070 0.005 0.000 2.690 987 H HA -0.185 4.371 4.556 0.000 0.000 0.309 987 H C -0.314 175.080 175.328 0.111 0.000 1.138 987 H CA 1.024 57.129 56.048 0.095 0.000 1.142 987 H CB -1.628 28.172 29.762 0.063 0.000 1.410 987 H HN 0.484 nan 8.280 nan 0.000 0.409 988 M N -2.044 117.662 119.600 0.176 0.000 2.572 988 M HA 0.728 5.208 4.480 0.000 0.000 0.299 988 M C -1.185 175.243 176.300 0.214 0.000 1.205 988 M CA -1.091 54.293 55.300 0.140 0.000 0.876 988 M CB 3.273 35.913 32.600 0.066 0.000 1.728 988 M HN -0.121 nan 8.290 nan 0.000 0.458 989 V N 0.929 120.924 119.914 0.135 0.000 2.686 989 V HA 0.519 4.639 4.120 0.000 0.000 0.306 989 V C -0.576 175.555 176.094 0.062 0.000 1.065 989 V CA -0.469 61.913 62.300 0.136 0.000 0.894 989 V CB 2.142 33.997 31.823 0.053 0.000 1.004 989 V HN 1.002 nan 8.190 nan 0.000 0.424 990 T N 5.950 120.542 114.554 0.063 0.000 2.749 990 T HA 0.666 5.016 4.350 0.000 0.000 0.287 990 T C -0.250 174.478 174.700 0.046 0.000 0.970 990 T CA -0.028 62.099 62.100 0.045 0.000 0.980 990 T CB 0.626 69.515 68.868 0.035 0.000 0.924 990 T HN 0.396 nan 8.240 nan 0.000 0.456 991 I N 3.091 123.694 120.570 0.055 0.000 2.321 991 I HA 0.305 4.475 4.170 0.000 0.000 0.291 991 I C 0.453 176.607 176.117 0.061 0.000 0.998 991 I CA -0.360 60.972 61.300 0.053 0.000 1.227 991 I CB 1.461 39.513 38.000 0.087 0.000 1.368 991 I HN 0.476 nan 8.210 nan 0.000 0.466 992 T N 7.253 121.827 114.554 0.033 0.000 2.770 992 T HA 0.633 4.983 4.350 0.000 0.000 0.283 992 T C -0.184 174.533 174.700 0.029 0.000 0.988 992 T CA -0.291 61.834 62.100 0.041 0.000 0.957 992 T CB 0.749 69.635 68.868 0.030 0.000 0.930 992 T HN 0.242 nan 8.240 nan 0.000 0.443 993 I N 3.592 124.196 120.570 0.057 0.000 2.433 993 I HA 0.398 4.568 4.170 0.000 0.000 0.292 993 I C 0.236 176.386 176.117 0.056 0.000 1.001 993 I CA -0.655 60.674 61.300 0.049 0.000 1.119 993 I CB 1.604 39.653 38.000 0.082 0.000 1.289 993 I HN 0.509 nan 8.210 nan 0.000 0.438 994 N N 5.187 123.920 118.700 0.055 0.000 2.483 994 N HA 0.522 5.262 4.740 0.000 0.000 0.267 994 N C -1.249 174.308 175.510 0.078 0.000 0.998 994 N CA -0.070 53.013 53.050 0.056 0.000 0.918 994 N CB 1.110 39.620 38.487 0.038 0.000 1.215 994 N HN 0.784 nan 8.380 nan 0.000 0.500 995 S N 2.319 118.066 115.700 0.078 0.000 2.636 995 S HA 0.420 4.890 4.470 0.000 0.000 0.268 995 S C -1.237 173.418 174.600 0.091 0.000 1.159 995 S CA -0.994 57.269 58.200 0.105 0.000 0.815 995 S CB 1.869 65.138 63.200 0.116 0.000 1.130 995 S HN 0.643 nan 8.310 nan 0.000 0.471 996 N N -0.450 118.323 118.700 0.122 0.000 2.793 996 N HA 0.550 5.290 4.740 0.000 0.000 0.251 996 N C -0.470 175.209 175.510 0.281 0.000 1.308 996 N CA 0.218 53.362 53.050 0.157 0.000 0.781 996 N CB 0.722 39.289 38.487 0.132 0.000 1.439 996 N HN 1.287 nan 8.380 nan 0.000 0.562 997 G N 1.284 110.241 108.800 0.262 0.000 2.344 997 G HA2 0.051 4.011 3.960 0.000 0.000 0.282 997 G HA3 0.051 4.011 3.960 0.000 0.000 0.282 997 G C -1.875 173.038 174.900 0.022 0.000 1.281 997 G CA -0.944 44.288 45.100 0.220 0.000 0.877 997 G HN 0.543 nan 8.290 nan 0.000 0.494 998 N N -0.741 117.900 118.700 -0.099 0.000 2.482 998 N HA 0.733 5.473 4.740 0.000 0.000 0.279 998 N C -1.392 174.028 175.510 -0.150 0.000 1.182 998 N CA -0.366 52.594 53.050 -0.149 0.000 0.969 998 N CB 2.864 41.251 38.487 -0.166 0.000 1.201 998 N HN 0.698 nan 8.380 nan 0.000 0.523 999 L N -0.186 120.926 121.223 -0.186 0.000 2.545 999 L HA 0.368 4.708 4.340 0.000 0.000 0.258 999 L C -1.712 175.051 176.870 -0.179 0.000 0.942 999 L CA -0.288 54.425 54.840 -0.211 0.000 0.855 999 L CB 2.109 44.058 42.059 -0.183 0.000 1.374 999 L HN 0.954 nan 8.230 nan 0.000 0.411 1000 E N 3.009 123.129 120.200 -0.133 0.000 2.366 1000 E HA 0.801 5.151 4.350 0.000 0.000 0.278 1000 E C -1.565 175.046 176.600 0.018 0.000 0.923 1000 E CA -0.736 55.573 56.400 -0.152 0.000 0.761 1000 E CB 2.375 31.991 29.700 -0.139 0.000 1.231 1000 E HN 0.427 nan 8.360 nan 0.000 0.443 1001 F N -1.591 118.299 119.950 -0.100 0.000 2.807 1001 F HA 0.561 5.088 4.527 0.000 0.000 0.316 1001 F C -1.493 174.290 175.800 -0.027 0.000 1.162 1001 F CA -1.099 56.859 58.000 -0.069 0.000 0.910 1001 F CB 1.234 40.182 39.000 -0.086 0.000 1.314 1001 F HN 0.389 nan 8.300 nan 0.000 0.454 1002 E N 1.667 121.979 120.200 0.187 0.000 2.207 1002 E HA 0.646 4.996 4.350 0.000 0.000 0.270 1002 E C -1.497 175.236 176.600 0.220 0.000 0.927 1002 E CA -1.022 55.450 56.400 0.120 0.000 0.799 1002 E CB 2.970 32.734 29.700 0.106 0.000 1.172 1002 E HN 0.560 nan 8.360 nan 0.000 0.404 1003 L N 2.783 124.161 121.223 0.258 0.000 2.296 1003 L HA 0.385 4.725 4.340 0.000 0.000 0.286 1003 L C -0.428 176.604 176.870 0.269 0.000 1.023 1003 L CA -0.459 54.572 54.840 0.317 0.000 0.812 1003 L CB 0.914 43.270 42.059 0.496 0.000 1.223 1003 L HN 0.472 nan 8.230 nan 0.000 0.421 1004 H N 4.142 123.321 119.070 0.182 0.000 2.457 1004 H HA 0.670 5.227 4.556 0.000 0.000 0.335 1004 H C -0.857 174.513 175.328 0.070 0.000 1.115 1004 H CA -0.633 55.384 56.048 -0.051 0.000 1.219 1004 H CB 1.518 31.258 29.762 -0.036 0.000 1.471 1004 H HN 0.495 nan 8.280 nan 0.000 0.491 1005 F N 0.000 120.024 119.950 0.123 0.000 2.286 1005 F HA 0.000 4.527 4.527 0.000 0.000 0.279 1005 F CA 0.000 58.026 58.000 0.044 0.000 1.383 1005 F CB 0.000 39.011 39.000 0.018 0.000 1.145 1005 F HN 0.000 nan 8.300 nan 0.000 0.574