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 2wmi_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 HGIFSTENYW 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 0.000 176.002 176.094 -0.154 0.000 1.182 422 V CA 0.000 62.222 62.300 -0.129 0.000 1.235 422 V CB 0.000 31.731 31.823 -0.154 0.000 1.184 423 D N 4.198 124.520 120.400 -0.130 0.000 2.487 423 D HA 0.112 4.752 4.640 0.000 0.000 0.243 423 D C 0.299 176.495 176.300 -0.172 0.000 1.154 423 D CA 0.226 54.148 54.000 -0.129 0.000 0.876 423 D CB 0.646 41.390 40.800 -0.094 0.000 1.161 423 D HN 0.240 nan 8.370 nan 0.000 0.478 424 K N 2.537 122.823 120.400 -0.190 0.000 2.448 424 K HA 0.016 4.336 4.320 0.000 0.000 0.278 424 K C 1.321 177.819 176.600 -0.170 0.000 1.009 424 K CA 0.126 56.275 56.287 -0.230 0.000 0.995 424 K CB 0.730 33.120 32.500 -0.184 0.000 0.917 424 K HN 0.373 nan 8.250 nan 0.000 0.481 425 R N 1.516 121.892 120.500 -0.208 0.000 2.193 425 R HA -0.075 4.265 4.340 0.000 0.000 0.213 425 R C 0.620 176.713 176.300 -0.345 0.000 1.055 425 R CA 0.901 56.831 56.100 -0.283 0.000 0.995 425 R CB 0.076 30.151 30.300 -0.374 0.000 0.893 425 R HN 0.619 nan 8.270 nan 0.000 0.459 426 R N -0.293 120.139 120.500 -0.113 0.000 2.716 426 R HA 0.318 4.658 4.340 0.000 0.000 0.271 426 R C -1.619 174.777 176.300 0.160 0.000 1.028 426 R CA -0.969 55.135 56.100 0.007 0.000 0.883 426 R CB 1.061 31.397 30.300 0.059 0.000 1.250 426 R HN -0.281 nan 8.270 nan 0.000 0.465 427 E N 1.591 121.835 120.200 0.073 0.000 2.266 427 E HA 0.460 4.810 4.350 0.000 0.000 0.277 427 E C -1.065 175.629 176.600 0.157 0.000 1.018 427 E CA -0.596 55.859 56.400 0.091 0.000 0.840 427 E CB 1.126 30.682 29.700 -0.240 0.000 1.082 427 E HN 0.546 nan 8.360 nan 0.000 0.395 428 I N 5.221 125.926 120.570 0.226 0.000 2.503 428 I HA 0.402 4.572 4.170 0.000 0.000 0.282 428 I C -0.639 175.572 176.117 0.157 0.000 1.059 428 I CA -0.683 60.702 61.300 0.142 0.000 1.081 428 I CB 0.925 38.865 38.000 -0.101 0.000 1.210 428 I HN 0.563 nan 8.210 nan 0.000 0.450 429 N N 3.883 122.689 118.700 0.177 0.000 3.378 429 N HA 0.137 4.877 4.740 0.000 0.000 0.294 429 N C 0.195 175.783 175.510 0.130 0.000 1.544 429 N CA -0.744 52.375 53.050 0.115 0.000 0.872 429 N CB -0.026 38.548 38.487 0.145 0.000 1.670 429 N HN 0.311 nan 8.380 nan 0.000 0.551 430 N N 0.002 118.767 118.700 0.108 0.000 2.149 430 N HA -0.200 4.540 4.740 0.000 0.000 0.188 430 N C 0.543 176.082 175.510 0.048 0.000 1.019 430 N CA 1.835 54.930 53.050 0.074 0.000 0.857 430 N CB -0.475 38.063 38.487 0.085 0.000 0.997 430 N HN 0.767 nan 8.380 nan 0.000 0.426 431 E N -1.003 119.242 120.200 0.075 0.000 2.371 431 E HA -0.026 4.324 4.350 0.000 0.000 0.194 431 E C -0.059 176.425 176.600 -0.194 0.000 1.012 431 E CA 0.475 56.839 56.400 -0.059 0.000 0.860 431 E CB -0.055 29.633 29.700 -0.021 0.000 0.811 431 E HN 0.637 nan 8.360 nan 0.000 0.502 432 H N 0.269 119.445 119.070 0.175 0.000 2.336 432 H HA 0.182 4.738 4.556 -0.000 0.000 0.230 432 H C -2.354 173.152 175.328 0.295 0.000 1.426 432 H CA -1.952 54.298 56.048 0.336 0.000 1.359 432 H CB 0.399 30.324 29.762 0.273 0.000 1.555 432 H HN 0.101 nan 8.280 nan 0.000 0.512 433 P HA 0.095 nan 4.420 nan 0.000 0.277 433 P C -0.581 177.044 177.300 0.542 0.000 1.276 433 P CA -0.610 62.676 63.100 0.310 0.000 0.788 433 P CB 1.689 33.517 31.700 0.212 0.000 1.114 434 L N 0.396 121.953 121.223 0.556 0.000 2.438 434 L HA 0.500 4.840 4.340 0.000 0.000 0.270 434 L C -1.512 175.562 176.870 0.341 0.000 0.972 434 L CA -0.925 54.183 54.840 0.446 0.000 0.831 434 L CB 1.394 43.567 42.059 0.190 0.000 1.273 434 L HN 0.107 nan 8.230 nan 0.000 0.405 435 L N 5.522 126.794 121.223 0.083 0.000 2.280 435 L HA 0.595 4.935 4.340 0.000 0.000 0.287 435 L C -0.557 176.325 176.870 0.021 0.000 1.023 435 L CA -0.129 54.597 54.840 -0.190 0.000 0.819 435 L CB 1.215 42.829 42.059 -0.742 0.000 1.212 435 L HN 0.703 nan 8.230 nan 0.000 0.420 436 M N 5.502 125.129 119.600 0.045 0.000 2.211 436 M HA 0.309 4.789 4.480 0.000 0.000 0.356 436 M C -0.368 175.928 176.300 -0.007 0.000 1.216 436 M CA 0.188 55.476 55.300 -0.019 0.000 1.134 436 M CB 1.218 33.734 32.600 -0.139 0.000 1.564 436 M HN 0.613 nan 8.290 nan 0.000 0.463 437 M N 6.731 126.254 119.600 -0.129 0.000 2.065 437 M HA 0.370 4.850 4.480 0.000 0.000 0.332 437 M C -2.347 173.733 176.300 -0.368 0.000 0.988 437 M CA -1.820 53.272 55.300 -0.347 0.000 0.944 437 M CB 1.134 33.627 32.600 -0.178 0.000 1.357 437 M HN 0.181 nan 8.290 nan 0.000 0.388 438 P HA 0.218 nan 4.420 nan 0.000 0.275 438 P C -1.319 175.918 177.300 -0.105 0.000 1.227 438 P CA -0.116 62.908 63.100 -0.126 0.000 0.781 438 P CB 0.958 32.718 31.700 0.100 0.000 0.906 439 L N 3.798 125.014 121.223 -0.012 0.000 2.404 439 L HA 0.373 4.713 4.340 0.000 0.000 0.272 439 L C -0.647 176.404 176.870 0.301 0.000 0.980 439 L CA -0.894 53.848 54.840 -0.163 0.000 0.836 439 L CB 1.375 42.877 42.059 -0.928 0.000 1.238 439 L HN 0.320 nan 8.230 nan 0.000 0.408 440 Y N 2.018 122.472 120.300 0.257 0.000 2.335 440 Y HA 0.479 5.029 4.550 0.000 0.000 0.339 440 Y C 0.772 177.014 175.900 0.571 0.000 0.987 440 Y CA -0.860 57.475 58.100 0.391 0.000 1.140 440 Y CB 1.731 40.327 38.460 0.226 0.000 1.173 440 Y HN 0.607 nan 8.280 nan 0.000 0.486 441 A N 3.720 126.765 122.820 0.375 0.000 2.546 441 A HA 0.029 4.349 4.320 0.000 0.000 0.243 441 A C 0.481 178.026 177.584 -0.066 0.000 1.063 441 A CA -0.279 51.620 52.037 -0.228 0.000 0.757 441 A CB -0.096 18.192 19.000 -1.187 0.000 0.991 441 A HN 0.738 nan 8.150 nan 0.000 0.503 442 N N 2.578 121.097 118.700 -0.302 0.000 2.439 442 N HA 0.169 4.909 4.740 0.000 0.000 0.243 442 N C 1.240 176.614 175.510 -0.226 0.000 1.088 442 N CA 0.603 53.338 53.050 -0.525 0.000 0.940 442 N CB 1.013 38.967 38.487 -0.888 0.000 1.180 442 N HN 0.628 nan 8.380 nan 0.000 0.505 443 G N 2.889 111.685 108.800 -0.007 0.000 2.408 443 G HA2 -0.205 3.755 3.960 0.000 0.000 0.217 443 G HA3 -0.205 3.755 3.960 0.000 0.000 0.217 443 G C 1.187 176.114 174.900 0.045 0.000 1.150 443 G CA 0.505 45.606 45.100 0.002 0.000 0.776 443 G HN 0.632 nan 8.290 nan 0.000 0.542 444 E N 0.410 120.634 120.200 0.041 0.000 2.058 444 E HA -0.128 4.222 4.350 0.000 0.000 0.194 444 E C 2.444 179.011 176.600 -0.055 0.000 0.997 444 E CA 1.214 57.623 56.400 0.016 0.000 0.801 444 E CB -0.110 29.614 29.700 0.039 0.000 0.746 444 E HN 0.545 nan 8.360 nan 0.000 0.450 445 E N 0.049 120.172 120.200 -0.128 0.000 2.110 445 E HA -0.186 4.164 4.350 0.000 0.000 0.193 445 E C 1.894 178.402 176.600 -0.154 0.000 0.988 445 E CA 0.669 56.978 56.400 -0.151 0.000 0.804 445 E CB -0.187 29.391 29.700 -0.203 0.000 0.745 445 E HN 0.206 nan 8.360 nan 0.000 0.458 446 F N 2.557 122.349 119.950 -0.263 0.000 2.126 446 F HA -0.220 4.307 4.527 -0.000 0.000 0.299 446 F C 1.883 177.528 175.800 -0.258 0.000 1.096 446 F CA 1.294 59.101 58.000 -0.322 0.000 1.255 446 F CB -0.092 38.742 39.000 -0.278 0.000 0.997 446 F HN -0.074 nan 8.300 nan 0.000 0.479 447 N N 0.141 118.765 118.700 -0.126 0.000 2.205 447 N HA -0.156 4.584 4.740 0.000 0.000 0.186 447 N C 1.477 176.846 175.510 -0.236 0.000 1.015 447 N CA 1.030 53.978 53.050 -0.170 0.000 0.862 447 N CB -0.338 38.121 38.487 -0.046 0.000 0.986 447 N HN 0.424 nan 8.380 nan 0.000 0.429 448 Q N -0.617 119.052 119.800 -0.219 0.000 2.403 448 Q HA 0.183 4.523 4.340 0.000 0.000 0.203 448 Q C 0.809 176.666 176.000 -0.238 0.000 0.932 448 Q CA 0.301 55.990 55.803 -0.189 0.000 0.945 448 Q CB 0.135 28.795 28.738 -0.131 0.000 1.045 448 Q HN 0.418 nan 8.270 nan 0.000 0.511 449 G N 1.018 109.582 108.800 -0.392 0.000 2.132 449 G HA2 -0.196 3.764 3.960 0.000 0.000 0.234 449 G HA3 -0.196 3.764 3.960 0.000 0.000 0.234 449 G C -0.067 174.610 174.900 -0.372 0.000 0.989 449 G CA -0.091 44.750 45.100 -0.432 0.000 0.676 449 G HN 0.058 nan 8.290 nan 0.000 0.522 450 K N -0.303 119.871 120.400 -0.377 0.000 2.156 450 K HA 0.594 4.914 4.320 0.000 0.000 0.254 450 K C -0.826 175.558 176.600 -0.359 0.000 0.950 450 K CA -0.797 55.352 56.287 -0.229 0.000 0.849 450 K CB 1.266 33.685 32.500 -0.135 0.000 1.100 450 K HN 0.209 nan 8.250 nan 0.000 0.434 451 Y N 1.010 121.193 120.300 -0.194 0.000 2.587 451 Y HA 0.221 4.771 4.550 0.000 0.000 0.328 451 Y C 0.516 176.269 175.900 -0.244 0.000 0.980 451 Y CA -0.500 57.449 58.100 -0.252 0.000 1.272 451 Y CB 1.267 39.241 38.460 -0.810 0.000 1.094 451 Y HN 0.529 nan 8.280 nan 0.000 0.503 452 T N -1.281 113.223 114.554 -0.085 0.000 2.841 452 T HA 0.720 5.070 4.350 0.000 0.000 0.296 452 T C -1.084 173.410 174.700 -0.342 0.000 1.166 452 T CA -0.923 61.053 62.100 -0.207 0.000 1.007 452 T CB 1.603 70.397 68.868 -0.123 0.000 1.253 452 T HN 0.075 nan 8.240 nan 0.000 0.511 453 F N -0.205 119.824 119.950 0.132 0.000 2.508 453 F HA 0.579 5.106 4.527 -0.000 0.000 0.325 453 F C -0.144 175.690 175.800 0.056 0.000 1.090 453 F CA -1.405 56.683 58.000 0.147 0.000 0.945 453 F CB 1.106 40.248 39.000 0.237 0.000 1.156 453 F HN 0.641 nan 8.300 nan 0.000 0.463 454 W N 1.939 123.435 121.300 0.326 0.000 2.343 454 W HA 0.340 5.000 4.660 0.000 0.000 0.337 454 W C 1.231 177.883 176.519 0.222 0.000 1.320 454 W CA 1.543 59.025 57.345 0.229 0.000 1.290 454 W CB 0.062 29.638 29.460 0.193 0.000 1.206 454 W HN 0.885 nan 8.180 nan 0.000 0.565 455 G N 1.231 110.305 108.800 0.457 0.000 2.195 455 G HA2 -0.099 3.861 3.960 0.000 0.000 0.246 455 G HA3 -0.099 3.861 3.960 0.000 0.000 0.246 455 G C 0.986 176.028 174.900 0.237 0.000 0.984 455 G CA 0.254 45.550 45.100 0.327 0.000 0.633 455 G HN 1.821 nan 8.290 nan 0.000 0.525 456 G N -0.536 108.399 108.800 0.225 0.000 2.162 456 G HA2 -0.250 3.710 3.960 0.000 0.000 0.260 456 G HA3 -0.250 3.710 3.960 0.000 0.000 0.260 456 G C 0.125 175.139 174.900 0.189 0.000 0.976 456 G CA 0.873 46.078 45.100 0.175 0.000 0.655 456 G HN 0.955 nan 8.290 nan 0.000 0.533 457 D N 1.100 121.628 120.400 0.213 0.000 2.400 457 D HA 0.469 5.109 4.640 0.000 0.000 0.238 457 D C 1.194 177.671 176.300 0.294 0.000 1.157 457 D CA 1.345 55.450 54.000 0.174 0.000 0.889 457 D CB 0.959 41.804 40.800 0.076 0.000 1.199 457 D HN 0.554 nan 8.370 nan 0.000 0.436 458 T N -1.852 112.839 114.554 0.228 0.000 2.932 458 T HA 0.349 4.699 4.350 0.000 0.000 0.289 458 T C 1.210 176.037 174.700 0.211 0.000 1.039 458 T CA -0.948 61.343 62.100 0.318 0.000 1.024 458 T CB 1.245 70.244 68.868 0.219 0.000 1.090 458 T HN 0.285 nan 8.240 nan 0.000 0.496 459 L N 0.903 122.303 121.223 0.295 0.000 2.017 459 L HA -0.071 4.269 4.340 0.000 0.000 0.208 459 L C 2.639 179.538 176.870 0.049 0.000 1.073 459 L CA 1.896 56.804 54.840 0.113 0.000 0.745 459 L CB -0.732 41.426 42.059 0.165 0.000 0.894 459 L HN 0.925 nan 8.230 nan 0.000 0.432 460 T N -0.707 113.892 114.554 0.076 0.000 2.737 460 T HA -0.101 4.249 4.350 0.000 0.000 0.265 460 T C 1.588 176.334 174.700 0.077 0.000 1.038 460 T CA 1.194 63.322 62.100 0.047 0.000 1.144 460 T CB -0.607 68.353 68.868 0.153 0.000 0.866 460 T HN 0.624 nan 8.240 nan 0.000 0.434 461 G N 1.316 110.175 108.800 0.098 0.000 2.418 461 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 461 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 461 G C 1.604 176.530 174.900 0.043 0.000 1.158 461 G CA 1.247 46.395 45.100 0.080 0.000 0.771 461 G HN 0.388 nan 8.290 nan 0.000 0.545 462 K N 0.006 120.427 120.400 0.036 0.000 2.026 462 K HA -0.101 4.219 4.320 0.000 0.000 0.208 462 K C 2.087 178.688 176.600 0.001 0.000 1.048 462 K CA 1.280 57.563 56.287 -0.007 0.000 0.929 462 K CB -0.597 31.877 32.500 -0.042 0.000 0.713 462 K HN 0.470 nan 8.250 nan 0.000 0.439 463 W N 1.784 122.983 121.300 -0.168 0.000 2.335 463 W HA -0.240 4.420 4.660 -0.000 0.000 0.311 463 W C 1.325 177.754 176.519 -0.151 0.000 1.213 463 W CA 1.941 59.165 57.345 -0.202 0.000 1.274 463 W CB -0.029 29.218 29.460 -0.355 0.000 1.148 463 W HN 0.248 nan 8.180 nan 0.000 0.498 464 E N -0.277 119.865 120.200 -0.096 0.000 2.153 464 E HA -0.256 4.094 4.350 0.000 0.000 0.194 464 E C 1.943 178.467 176.600 -0.127 0.000 0.988 464 E CA 1.079 57.424 56.400 -0.091 0.000 0.811 464 E CB -0.710 29.038 29.700 0.081 0.000 0.746 464 E HN 0.404 nan 8.360 nan 0.000 0.466 465 N N 0.857 119.495 118.700 -0.104 0.000 2.459 465 N HA -0.065 4.675 4.740 0.000 0.000 0.181 465 N C 0.401 175.836 175.510 -0.125 0.000 1.046 465 N CA 0.004 53.003 53.050 -0.086 0.000 0.904 465 N CB 0.211 38.663 38.487 -0.058 0.000 0.964 465 N HN 0.060 nan 8.380 nan 0.000 0.444 466 I N 2.991 123.425 120.570 -0.226 0.000 2.598 466 I HA 0.050 4.220 4.170 0.000 0.000 0.284 466 I C -2.071 173.939 176.117 -0.177 0.000 1.140 466 I CA -1.504 59.665 61.300 -0.219 0.000 1.420 466 I CB 0.664 38.427 38.000 -0.395 0.000 1.387 466 I HN -0.061 nan 8.210 nan 0.000 0.553 467 P HA -0.057 nan 4.420 nan 0.000 0.261 467 P C 0.073 177.338 177.300 -0.059 0.000 1.173 467 P CA 0.151 63.238 63.100 -0.022 0.000 0.760 467 P CB 0.458 32.188 31.700 0.049 0.000 0.783 468 D N 2.147 122.512 120.400 -0.058 0.000 2.172 468 D HA -0.210 4.430 4.640 0.000 0.000 0.196 468 D C 1.440 177.743 176.300 0.005 0.000 0.999 468 D CA 1.499 55.470 54.000 -0.049 0.000 0.856 468 D CB -0.391 40.399 40.800 -0.017 0.000 0.934 468 D HN 0.565 nan 8.370 nan 0.000 0.453 469 D N 0.261 120.684 120.400 0.039 0.000 2.218 469 D HA -0.159 4.481 4.640 0.000 0.000 0.204 469 D C 2.051 178.462 176.300 0.186 0.000 0.976 469 D CA 0.562 54.616 54.000 0.090 0.000 0.853 469 D CB -0.453 40.384 40.800 0.062 0.000 0.939 469 D HN 0.300 nan 8.370 nan 0.000 0.481 470 L N -0.227 121.098 121.223 0.171 0.000 2.416 470 L HA 0.075 4.415 4.340 0.000 0.000 0.216 470 L C 2.559 179.579 176.870 0.251 0.000 1.098 470 L CA 0.063 55.089 54.840 0.309 0.000 0.840 470 L CB -0.106 42.128 42.059 0.292 0.000 0.981 470 L HN -0.136 nan 8.230 nan 0.000 0.462 471 K N 0.703 121.118 120.400 0.024 0.000 2.113 471 K HA -0.187 4.133 4.320 0.000 0.000 0.208 471 K C -0.560 176.107 176.600 0.112 0.000 1.047 471 K CA 1.473 57.703 56.287 -0.096 0.000 0.928 471 K CB -1.046 31.284 32.500 -0.284 0.000 0.716 471 K HN 0.299 nan 8.250 nan 0.000 0.446 472 P HA -0.112 nan 4.420 nan 0.000 0.230 472 P C 0.153 177.249 177.300 -0.341 0.000 1.158 472 P CA 1.133 64.093 63.100 -0.233 0.000 0.769 472 P CB 0.064 31.434 31.700 -0.550 0.000 0.807 473 Y N -1.729 118.740 120.300 0.283 0.000 2.557 473 Y HA 0.218 4.768 4.550 0.000 0.000 0.247 473 Y C 0.823 176.957 175.900 0.390 0.000 1.164 473 Y CA -0.344 57.976 58.100 0.366 0.000 1.218 473 Y CB -0.269 38.434 38.460 0.405 0.000 1.210 473 Y HN -0.151 nan 8.280 nan 0.000 0.529 474 T N -1.348 113.446 114.554 0.399 0.000 2.841 474 T HA 0.782 5.132 4.350 0.000 0.000 0.283 474 T C -0.799 174.088 174.700 0.312 0.000 1.000 474 T CA -0.774 61.509 62.100 0.305 0.000 0.977 474 T CB 2.189 71.203 68.868 0.242 0.000 0.979 474 T HN -0.194 nan 8.240 nan 0.000 0.446 475 V N 3.781 123.804 119.914 0.183 0.000 2.709 475 V HA 0.399 4.519 4.120 0.000 0.000 0.308 475 V C -0.165 175.935 176.094 0.010 0.000 1.062 475 V CA -1.191 61.157 62.300 0.080 0.000 0.901 475 V CB 1.915 33.753 31.823 0.026 0.000 1.003 475 V HN 0.868 nan 8.190 nan 0.000 0.425 476 I N 4.052 124.591 120.570 -0.051 0.000 2.533 476 I HA 0.155 4.325 4.170 0.000 0.000 0.284 476 I C 0.439 176.479 176.117 -0.129 0.000 1.109 476 I CA 0.622 61.863 61.300 -0.099 0.000 1.412 476 I CB 0.722 38.638 38.000 -0.141 0.000 1.396 476 I HN 0.763 nan 8.210 nan 0.000 0.543 477 Q N 7.704 127.429 119.800 -0.124 0.000 2.400 477 Q HA 0.390 4.730 4.340 0.000 0.000 0.255 477 Q C -1.240 174.745 176.000 -0.026 0.000 1.008 477 Q CA -0.645 55.099 55.803 -0.098 0.000 0.841 477 Q CB 1.066 29.727 28.738 -0.129 0.000 1.220 477 Q HN 0.572 nan 8.270 nan 0.000 0.474 478 L N 3.620 124.836 121.223 -0.011 0.000 2.397 478 L HA 0.321 4.661 4.340 0.000 0.000 0.271 478 L C 0.203 177.208 176.870 0.225 0.000 1.148 478 L CA -0.252 54.677 54.840 0.149 0.000 0.825 478 L CB 0.579 42.730 42.059 0.154 0.000 1.117 478 L HN 0.544 nan 8.230 nan 0.000 0.456 479 H N 5.099 124.244 119.070 0.125 0.000 2.667 479 H HA 0.285 4.841 4.556 0.000 0.000 0.353 479 H C -2.290 172.971 175.328 -0.112 0.000 1.072 479 H CA -1.834 54.141 56.048 -0.122 0.000 1.214 479 H CB 3.003 32.295 29.762 -0.785 0.000 1.600 479 H HN 0.303 nan 8.280 nan 0.000 0.527 480 P HA -0.013 nan 4.420 nan 0.000 0.245 480 P C 0.603 177.828 177.300 -0.126 0.000 1.206 480 P CA 0.398 63.334 63.100 -0.274 0.000 0.781 480 P CB 0.916 32.365 31.700 -0.419 0.000 0.994 481 D N 2.141 122.644 120.400 0.172 0.000 4.092 481 D HA -0.242 4.398 4.640 0.000 0.000 0.241 481 D C 0.381 176.742 176.300 0.102 0.000 0.686 481 D CA 2.565 56.693 54.000 0.212 0.000 0.904 481 D CB -1.370 39.625 40.800 0.325 0.000 0.399 481 D HN 0.281 nan 8.370 nan 0.000 0.335 482 D N 0.683 121.167 120.400 0.140 0.000 2.525 482 D HA 0.134 4.774 4.640 0.000 0.000 0.229 482 D C 0.558 176.871 176.300 0.022 0.000 1.202 482 D CA -0.360 53.704 54.000 0.107 0.000 0.828 482 D CB -1.055 39.856 40.800 0.184 0.000 1.008 482 D HN 0.425 nan 8.370 nan 0.000 0.493 483 L N 0.500 121.646 121.223 -0.129 0.000 2.554 483 L HA 0.065 4.405 4.340 0.000 0.000 0.293 483 L C -1.745 175.025 176.870 -0.167 0.000 1.252 483 L CA -1.024 53.651 54.840 -0.276 0.000 0.862 483 L CB -0.175 41.563 42.059 -0.535 0.000 1.113 483 L HN -0.152 nan 8.230 nan 0.000 0.510 484 P HA -0.064 nan 4.420 nan 0.000 0.261 484 P C -1.003 176.201 177.300 -0.159 0.000 1.173 484 P CA 0.384 63.424 63.100 -0.099 0.000 0.760 484 P CB 0.233 31.898 31.700 -0.060 0.000 0.783 485 K N 5.135 125.471 120.400 -0.107 0.000 2.187 485 K HA 0.182 4.502 4.320 0.000 0.000 0.242 485 K C 0.579 176.850 176.600 -0.548 0.000 1.179 485 K CA -0.159 56.083 56.287 -0.074 0.000 1.097 485 K CB -0.154 32.428 32.500 0.136 0.000 1.634 485 K HN 0.495 nan 8.250 nan 0.000 0.335 486 R N -0.871 119.019 120.500 -1.017 0.000 2.733 486 R HA 0.255 4.595 4.340 0.000 0.000 0.272 486 R C -1.543 173.863 176.300 -1.490 0.000 1.029 486 R CA -1.136 54.099 56.100 -1.442 0.000 0.888 486 R CB 0.474 30.388 30.300 -0.643 0.000 1.251 486 R HN 0.056 nan 8.270 nan 0.000 0.464 487 D N -0.563 118.977 120.400 -1.433 0.000 2.443 487 D HA 0.331 4.971 4.640 0.000 0.000 0.239 487 D C 1.200 177.282 176.300 -0.363 0.000 1.136 487 D CA 2.375 55.916 54.000 -0.766 0.000 0.879 487 D CB 0.769 41.337 40.800 -0.387 0.000 1.195 487 D HN 0.782 nan 8.370 nan 0.000 0.443 488 G N 2.121 110.793 108.800 -0.215 0.000 2.284 488 G HA2 -0.327 3.633 3.960 0.000 0.000 0.230 488 G HA3 -0.327 3.633 3.960 0.000 0.000 0.230 488 G C 1.196 176.025 174.900 -0.118 0.000 1.021 488 G CA 0.544 45.565 45.100 -0.131 0.000 0.619 488 G HN 0.853 nan 8.290 nan 0.000 0.510 489 A N 0.857 123.552 122.820 -0.208 0.000 1.841 489 A HA 0.467 4.787 4.320 0.000 0.000 0.214 489 A C 2.875 180.154 177.584 -0.508 0.000 1.195 489 A CA 3.217 55.048 52.037 -0.344 0.000 0.611 489 A CB -1.058 17.693 19.000 -0.415 0.000 0.835 489 A HN 1.800 nan 8.150 nan 0.000 0.443 490 A N -0.397 122.147 122.820 -0.459 0.000 1.902 490 A HA -0.157 4.163 4.320 0.000 0.000 0.217 490 A C 2.247 179.541 177.584 -0.484 0.000 1.181 490 A CA 1.520 53.209 52.037 -0.580 0.000 0.623 490 A CB -0.506 18.133 19.000 -0.601 0.000 0.818 490 A HN 0.532 nan 8.150 nan 0.000 0.443 491 R N -0.581 119.649 120.500 -0.451 0.000 2.091 491 R HA -0.168 4.172 4.340 0.000 0.000 0.238 491 R C 2.024 178.363 176.300 0.064 0.000 1.136 491 R CA 1.541 57.395 56.100 -0.411 0.000 0.959 491 R CB -0.433 29.545 30.300 -0.536 0.000 0.856 491 R HN 0.641 nan 8.270 nan 0.000 0.437 492 D N 0.248 120.704 120.400 0.094 0.000 2.084 492 D HA -0.191 4.449 4.640 0.000 0.000 0.194 492 D C 1.691 178.260 176.300 0.449 0.000 0.990 492 D CA 1.172 55.358 54.000 0.309 0.000 0.826 492 D CB -0.139 40.911 40.800 0.417 0.000 0.971 492 D HN 0.085 nan 8.370 nan 0.000 0.453 493 F N 0.242 120.312 119.950 0.201 0.000 2.102 493 F HA -0.248 4.279 4.527 0.000 0.000 0.298 493 F C 2.188 178.198 175.800 0.349 0.000 1.105 493 F CA 1.345 59.503 58.000 0.262 0.000 1.239 493 F CB -0.405 38.488 39.000 -0.178 0.000 0.991 493 F HN -0.037 nan 8.300 nan 0.000 0.474 494 Y N 1.161 121.675 120.300 0.356 0.000 2.145 494 Y HA -0.208 4.342 4.550 0.000 0.000 0.286 494 Y C 2.497 178.509 175.900 0.186 0.000 1.145 494 Y CA 1.525 59.805 58.100 0.299 0.000 1.148 494 Y CB -1.299 37.409 38.460 0.414 0.000 0.981 494 Y HN 0.251 nan 8.280 nan 0.000 0.507 495 E N -1.265 119.197 120.200 0.436 0.000 2.085 495 E HA -0.259 4.091 4.350 0.000 0.000 0.194 495 E C 2.224 178.875 176.600 0.086 0.000 0.994 495 E CA 1.120 57.682 56.400 0.270 0.000 0.801 495 E CB -0.348 29.567 29.700 0.357 0.000 0.743 495 E HN 0.494 nan 8.360 nan 0.000 0.453 496 H N 0.473 119.511 119.070 -0.054 0.000 2.290 496 H HA -0.128 4.428 4.556 0.000 0.000 0.298 496 H C 1.971 177.139 175.328 -0.266 0.000 1.087 496 H CA 1.484 57.363 56.048 -0.280 0.000 1.291 496 H CB 0.149 29.522 29.762 -0.649 0.000 1.369 496 H HN 0.114 nan 8.280 nan 0.000 0.492 497 M N 0.374 119.931 119.600 -0.071 0.000 2.175 497 M HA -0.093 4.387 4.480 0.000 0.000 0.264 497 M C 2.814 179.010 176.300 -0.174 0.000 1.063 497 M CA 0.715 55.971 55.300 -0.073 0.000 1.119 497 M CB -0.930 31.693 32.600 0.038 0.000 1.377 497 M HN 0.257 nan 8.290 nan 0.000 0.415 498 L N -0.338 120.722 121.223 -0.272 0.000 2.093 498 L HA -0.191 4.149 4.340 0.000 0.000 0.208 498 L C 2.579 179.143 176.870 -0.512 0.000 1.085 498 L CA 0.939 55.423 54.840 -0.592 0.000 0.755 498 L CB -0.494 40.912 42.059 -1.089 0.000 0.904 498 L HN 0.282 nan 8.230 nan 0.000 0.435 499 E N 0.002 120.030 120.200 -0.286 0.000 2.051 499 E HA -0.280 4.070 4.350 0.000 0.000 0.192 499 E C 1.961 178.480 176.600 -0.135 0.000 0.991 499 E CA 1.232 57.564 56.400 -0.113 0.000 0.799 499 E CB -0.093 29.537 29.700 -0.117 0.000 0.748 499 E HN 0.506 nan 8.360 nan 0.000 0.449 500 E N 0.580 120.659 120.200 -0.201 0.000 2.058 500 E HA -0.210 4.140 4.350 0.000 0.000 0.194 500 E C 2.009 178.561 176.600 -0.079 0.000 0.997 500 E CA 1.252 57.573 56.400 -0.132 0.000 0.801 500 E CB -0.046 29.581 29.700 -0.121 0.000 0.746 500 E HN 0.176 nan 8.360 nan 0.000 0.450 501 A N 1.054 123.789 122.820 -0.141 0.000 1.902 501 A HA -0.102 4.218 4.320 0.000 0.000 0.217 501 A C 2.382 179.894 177.584 -0.119 0.000 1.181 501 A CA 1.899 53.826 52.037 -0.184 0.000 0.623 501 A CB -0.760 18.075 19.000 -0.274 0.000 0.818 501 A HN 0.428 nan 8.150 nan 0.000 0.443 502 A N 0.587 123.358 122.820 -0.080 0.000 1.930 502 A HA -0.122 4.198 4.320 0.000 0.000 0.217 502 A C 1.917 179.518 177.584 0.028 0.000 1.175 502 A CA 1.654 53.700 52.037 0.015 0.000 0.627 502 A CB -0.367 18.727 19.000 0.156 0.000 0.815 502 A HN 0.651 nan 8.150 nan 0.000 0.443 503 K N -1.355 119.058 120.400 0.021 0.000 2.437 503 K HA 0.121 4.441 4.320 0.000 0.000 0.205 503 K C -0.108 176.513 176.600 0.035 0.000 1.026 503 K CA -0.657 55.640 56.287 0.017 0.000 1.153 503 K CB -0.325 32.173 32.500 -0.004 0.000 0.863 503 K HN 0.344 nan 8.250 nan 0.000 0.502 504 Y N 1.896 122.161 120.300 -0.058 0.000 2.712 504 Y HA 0.033 4.583 4.550 0.000 0.000 0.333 504 Y C -0.429 175.469 175.900 -0.003 0.000 1.225 504 Y CA -0.117 57.963 58.100 -0.034 0.000 1.499 504 Y CB 0.623 39.044 38.460 -0.065 0.000 1.288 504 Y HN -0.142 nan 8.280 nan 0.000 0.575 505 V N 7.491 126.946 119.914 -0.766 0.000 2.384 505 V HA 0.136 4.256 4.120 0.000 0.000 0.287 505 V C -0.240 175.297 176.094 -0.928 0.000 1.020 505 V CA -1.256 60.669 62.300 -0.625 0.000 0.850 505 V CB 1.274 32.925 31.823 -0.288 0.000 0.987 505 V HN 0.814 nan 8.190 nan 0.000 0.436 506 N N 7.882 126.234 118.700 -0.579 0.000 2.431 506 N HA 0.200 4.940 4.740 0.000 0.000 0.265 506 N C -2.430 173.010 175.510 -0.118 0.000 1.184 506 N CA -1.353 51.563 53.050 -0.224 0.000 0.943 506 N CB 1.211 39.715 38.487 0.029 0.000 1.080 506 N HN 0.367 nan 8.380 nan 0.000 0.477 507 P HA 0.209 nan 4.420 nan 0.000 0.223 507 P C -0.041 177.267 177.300 0.013 0.000 1.776 507 P CA -0.435 62.648 63.100 -0.028 0.000 1.151 507 P CB 0.437 32.118 31.700 -0.033 0.000 1.923 508 K N 0.517 120.931 120.400 0.024 0.000 2.436 508 K HA -0.275 4.045 4.320 0.000 0.000 0.228 508 K C 1.702 178.305 176.600 0.005 0.000 0.733 508 K CA 2.707 59.005 56.287 0.018 0.000 0.930 508 K CB -2.725 29.791 32.500 0.027 0.000 0.423 508 K HN 0.166 nan 8.250 nan 0.000 0.939 509 T N -2.978 111.584 114.554 0.013 0.000 2.792 509 T HA -0.178 4.172 4.350 0.000 0.000 0.268 509 T C 1.812 176.506 174.700 -0.010 0.000 1.059 509 T CA 2.204 64.308 62.100 0.007 0.000 1.136 509 T CB -1.469 67.412 68.868 0.021 0.000 0.846 509 T HN 1.070 nan 8.240 nan 0.000 0.489 510 G N 1.067 109.848 108.800 -0.031 0.000 2.184 510 G HA2 -0.290 3.670 3.960 0.000 0.000 0.264 510 G HA3 -0.290 3.670 3.960 0.000 0.000 0.264 510 G C 0.018 174.887 174.900 -0.052 0.000 0.975 510 G CA 0.491 45.563 45.100 -0.046 0.000 0.642 510 G HN 0.790 nan 8.290 nan 0.000 0.536 511 K N 0.433 120.808 120.400 -0.042 0.000 2.174 511 K HA 0.380 4.700 4.320 0.000 0.000 0.275 511 K C 0.153 176.718 176.600 -0.059 0.000 1.015 511 K CA -0.705 55.563 56.287 -0.032 0.000 0.933 511 K CB 0.703 33.202 32.500 -0.000 0.000 1.025 511 K HN 0.147 nan 8.250 nan 0.000 0.463 512 N N 2.680 121.352 118.700 -0.047 0.000 2.427 512 N HA -0.072 4.668 4.740 0.000 0.000 0.269 512 N C -1.154 174.360 175.510 0.007 0.000 1.235 512 N CA 0.392 53.416 53.050 -0.044 0.000 0.934 512 N CB 0.328 38.800 38.487 -0.025 0.000 1.121 512 N HN 0.441 nan 8.380 nan 0.000 0.480 513 E N 4.225 124.453 120.200 0.047 0.000 2.346 513 E HA 0.274 4.624 4.350 0.000 0.000 0.239 513 E C -2.369 174.320 176.600 0.150 0.000 0.943 513 E CA -1.931 54.548 56.400 0.132 0.000 0.751 513 E CB 1.079 30.910 29.700 0.219 0.000 1.241 513 E HN 0.517 nan 8.360 nan 0.000 0.423 514 P HA -0.059 nan 4.420 nan 0.000 0.262 514 P C -0.381 176.783 177.300 -0.225 0.000 1.182 514 P CA 0.435 63.508 63.100 -0.044 0.000 0.761 514 P CB 0.416 32.102 31.700 -0.024 0.000 0.795 515 I N 6.290 126.604 120.570 -0.427 0.000 2.471 515 I HA 0.127 4.297 4.170 0.000 0.000 0.286 515 I C -1.654 174.041 176.117 -0.703 0.000 1.079 515 I CA -2.105 58.645 61.300 -0.916 0.000 1.398 515 I CB 0.534 37.890 38.000 -1.073 0.000 1.403 515 I HN 0.179 nan 8.210 nan 0.000 0.530 516 P HA 0.146 nan 4.420 nan 0.000 0.271 516 P C -0.752 176.245 177.300 -0.504 0.000 1.216 516 P CA 0.010 62.699 63.100 -0.685 0.000 0.771 516 P CB 1.382 32.715 31.700 -0.612 0.000 0.864 517 V N 5.016 124.681 119.914 -0.415 0.000 2.876 517 V HA 0.458 4.578 4.120 0.000 0.000 0.312 517 V C 0.298 176.283 176.094 -0.182 0.000 1.085 517 V CA -0.723 61.410 62.300 -0.278 0.000 0.945 517 V CB 2.310 33.958 31.823 -0.291 0.000 1.017 517 V HN 0.410 nan 8.190 nan 0.000 0.428 518 I N 4.003 124.483 120.570 -0.150 0.000 2.509 518 I HA 0.484 4.654 4.170 0.000 0.000 0.293 518 I C -0.826 175.199 176.117 -0.154 0.000 1.020 518 I CA -0.452 60.785 61.300 -0.105 0.000 1.088 518 I CB 1.937 39.889 38.000 -0.080 0.000 1.267 518 I HN 0.332 nan 8.210 nan 0.000 0.430 519 L N 5.029 126.146 121.223 -0.175 0.000 2.309 519 L HA 0.440 4.780 4.340 0.000 0.000 0.282 519 L C -0.086 176.765 176.870 -0.031 0.000 1.036 519 L CA -0.624 54.050 54.840 -0.277 0.000 0.806 519 L CB 1.545 43.363 42.059 -0.402 0.000 1.220 519 L HN 0.527 nan 8.230 nan 0.000 0.429 520 T N 2.418 117.008 114.554 0.059 0.000 2.752 520 T HA 0.158 4.508 4.350 0.000 0.000 0.295 520 T C 0.979 175.711 174.700 0.052 0.000 0.923 520 T CA -0.412 61.744 62.100 0.093 0.000 1.112 520 T CB 0.953 69.793 68.868 -0.047 0.000 0.884 520 T HN 0.565 nan 8.240 nan 0.000 0.525 521 V N 0.869 120.749 119.914 -0.056 0.000 3.604 521 V HA 0.491 4.611 4.120 0.000 0.000 0.277 521 V C -0.226 175.774 176.094 -0.156 0.000 1.399 521 V CA -0.092 62.156 62.300 -0.088 0.000 1.034 521 V CB -0.507 31.208 31.823 -0.180 0.000 0.824 521 V HN 0.723 nan 8.190 nan 0.000 0.439 522 Y N 0.102 120.181 120.300 -0.368 0.000 2.401 522 Y HA 0.684 5.234 4.550 0.000 0.000 0.330 522 Y C -0.615 175.073 175.900 -0.352 0.000 1.071 522 Y CA 0.132 58.023 58.100 -0.348 0.000 1.049 522 Y CB 2.073 40.302 38.460 -0.385 0.000 1.239 522 Y HN 0.120 nan 8.280 nan 0.000 0.437 523 T N 3.622 117.854 114.554 -0.536 0.000 2.886 523 T HA 0.528 4.878 4.350 0.000 0.000 0.330 523 T C -0.737 173.683 174.700 -0.467 0.000 1.488 523 T CA 0.088 61.961 62.100 -0.378 0.000 1.054 523 T CB 0.986 69.698 68.868 -0.260 0.000 1.348 523 T HN 1.687 nan 8.240 nan 0.000 0.489 524 A N 1.234 123.803 122.820 -0.418 0.000 2.596 524 A HA 0.121 4.441 4.320 0.000 0.000 0.300 524 A C 1.773 179.005 177.584 -0.588 0.000 1.495 524 A CA 1.967 53.638 52.037 -0.610 0.000 0.769 524 A CB -2.192 16.587 19.000 -0.367 0.000 1.047 524 A HN 2.752 nan 8.150 nan 0.000 0.436 525 G N -0.696 107.733 108.800 -0.618 0.000 2.187 525 G HA2 -0.374 3.586 3.960 0.000 0.000 0.261 525 G HA3 -0.374 3.586 3.960 0.000 0.000 0.261 525 G C 0.454 174.887 174.900 -0.777 0.000 1.000 525 G CA 0.914 45.671 45.100 -0.571 0.000 0.718 525 G HN 2.061 nan 8.290 nan 0.000 0.519 526 N N -1.403 116.692 118.700 -1.008 0.000 2.701 526 N HA -0.182 4.558 4.740 0.000 0.000 0.250 526 N C 0.602 175.835 175.510 -0.461 0.000 1.046 526 N CA 0.747 53.362 53.050 -0.723 0.000 0.733 526 N CB -0.290 37.724 38.487 -0.789 0.000 0.973 526 N HN 0.422 nan 8.380 nan 0.000 0.541 527 M N 0.498 119.784 119.600 -0.524 0.000 2.239 527 M HA 0.049 4.529 4.480 0.000 0.000 0.348 527 M C -0.937 174.870 176.300 -0.821 0.000 1.239 527 M CA -1.842 52.983 55.300 -0.792 0.000 1.114 527 M CB -0.218 31.615 32.600 -1.278 0.000 1.641 527 M HN -0.001 nan 8.290 nan 0.000 0.453 528 P HA -0.137 nan 4.420 nan 0.000 0.226 528 P C 0.622 177.826 177.300 -0.160 0.000 1.153 528 P CA 1.458 64.171 63.100 -0.646 0.000 0.777 528 P CB -0.298 30.991 31.700 -0.684 0.000 0.794 529 Y N -4.506 115.641 120.300 -0.255 0.000 2.490 529 Y HA 0.212 4.762 4.550 0.000 0.000 0.281 529 Y C 1.451 177.255 175.900 -0.160 0.000 1.174 529 Y CA -0.163 57.797 58.100 -0.233 0.000 1.295 529 Y CB -0.994 37.248 38.460 -0.363 0.000 1.062 529 Y HN -0.192 nan 8.280 nan 0.000 0.522 530 Y N -0.037 120.188 120.300 -0.124 0.000 2.589 530 Y HA 0.325 4.875 4.550 -0.000 0.000 0.271 530 Y C 0.572 176.442 175.900 -0.050 0.000 1.107 530 Y CA -0.343 57.731 58.100 -0.043 0.000 1.273 530 Y CB 0.623 39.013 38.460 -0.116 0.000 1.266 530 Y HN 0.043 nan 8.280 nan 0.000 0.504 531 T N -1.003 113.581 114.554 0.050 0.000 2.982 531 T HA 0.274 4.625 4.350 0.000 0.000 0.321 531 T C 0.711 175.469 174.700 0.097 0.000 1.229 531 T CA 0.066 62.174 62.100 0.013 0.000 1.044 531 T CB 1.004 69.808 68.868 -0.108 0.000 1.184 531 T HN 0.075 nan 8.240 nan 0.000 0.477 532 S N 2.606 118.363 115.700 0.096 0.000 2.500 532 S HA 0.010 4.480 4.470 0.000 0.000 0.239 532 S C 2.199 176.865 174.600 0.110 0.000 0.989 532 S CA 0.905 59.213 58.200 0.181 0.000 0.951 532 S CB -0.434 62.703 63.200 -0.105 0.000 0.759 532 S HN 0.914 nan 8.310 nan 0.000 0.523 533 A N 1.664 124.435 122.820 -0.080 0.000 2.119 533 A HA -0.086 4.234 4.320 0.000 0.000 0.217 533 A C 1.983 179.459 177.584 -0.180 0.000 1.153 533 A CA 1.116 53.057 52.037 -0.159 0.000 0.692 533 A CB -1.196 17.673 19.000 -0.219 0.000 0.799 533 A HN 0.768 nan 8.150 nan 0.000 0.458 534 H N -0.836 118.018 119.070 -0.360 0.000 2.400 534 H HA -0.198 4.359 4.556 0.000 0.000 0.295 534 H C 0.387 175.361 175.328 -0.590 0.000 1.118 534 H CA 1.782 57.425 56.048 -0.675 0.000 1.256 534 H CB -0.090 28.886 29.762 -1.311 0.000 1.365 534 H HN 0.703 nan 8.280 nan 0.000 0.502 535 W N 0.874 122.079 121.300 -0.159 0.000 3.121 535 W HA 0.273 4.933 4.660 -0.000 0.000 0.441 535 W C -0.530 175.829 176.519 -0.268 0.000 0.878 535 W CA -0.269 56.968 57.345 -0.180 0.000 2.101 535 W CB -0.176 29.220 29.460 -0.106 0.000 1.067 535 W HN 0.030 nan 8.180 nan 0.000 0.834 536 L N 2.167 123.309 121.223 -0.134 0.000 2.324 536 L HA 0.200 4.540 4.340 0.000 0.000 0.274 536 L C 1.006 177.900 176.870 0.039 0.000 1.012 536 L CA -0.318 54.444 54.840 -0.130 0.000 0.859 536 L CB 0.833 42.840 42.059 -0.088 0.000 1.224 536 L HN -0.175 nan 8.230 nan 0.000 0.429 537 S N 0.337 116.092 115.700 0.091 0.000 2.593 537 S HA 0.160 4.630 4.470 0.000 0.000 0.269 537 S C 1.137 175.864 174.600 0.213 0.000 1.334 537 S CA -0.436 57.832 58.200 0.113 0.000 1.015 537 S CB 1.359 64.619 63.200 0.101 0.000 0.912 537 S HN 0.565 nan 8.310 nan 0.000 0.541 538 T N 1.826 116.445 114.554 0.108 0.000 2.833 538 T HA -0.124 4.226 4.350 0.000 0.000 0.269 538 T C 2.070 176.839 174.700 0.115 0.000 1.054 538 T CA 1.632 63.794 62.100 0.103 0.000 1.135 538 T CB -0.616 68.229 68.868 -0.037 0.000 0.869 538 T HN 0.730 nan 8.240 nan 0.000 0.466 539 S N -0.117 115.646 115.700 0.105 0.000 2.359 539 S HA -0.171 4.299 4.470 0.000 0.000 0.224 539 S C 1.745 176.439 174.600 0.156 0.000 1.035 539 S CA 1.614 59.876 58.200 0.104 0.000 1.018 539 S CB -0.558 62.697 63.200 0.093 0.000 0.876 539 S HN 0.731 nan 8.310 nan 0.000 0.448 540 W N 1.746 123.072 121.300 0.043 0.000 2.358 540 W HA -0.047 4.613 4.660 0.000 0.000 0.303 540 W C 1.761 178.318 176.519 0.063 0.000 1.208 540 W CA 1.543 58.924 57.345 0.059 0.000 1.274 540 W CB -0.470 29.033 29.460 0.071 0.000 1.138 540 W HN 0.319 nan 8.180 nan 0.000 0.515 541 I N 0.504 121.166 120.570 0.154 0.000 2.163 541 I HA -0.341 3.829 4.170 0.000 0.000 0.243 541 I C 2.287 178.340 176.117 -0.106 0.000 1.085 541 I CA 2.010 63.258 61.300 -0.086 0.000 1.347 541 I CB -0.816 37.263 38.000 0.132 0.000 1.044 541 I HN -0.038 nan 8.210 nan 0.000 0.408 542 D N 1.079 121.497 120.400 0.030 0.000 2.123 542 D HA -0.238 4.402 4.640 0.000 0.000 0.196 542 D C 2.141 178.433 176.300 -0.013 0.000 0.992 542 D CA 1.388 55.429 54.000 0.068 0.000 0.833 542 D CB -0.058 40.762 40.800 0.034 0.000 0.954 542 D HN 0.180 nan 8.370 nan 0.000 0.455 543 K N -0.685 119.652 120.400 -0.105 0.000 2.057 543 K HA -0.121 4.199 4.320 0.000 0.000 0.207 543 K C 2.076 178.543 176.600 -0.222 0.000 1.049 543 K CA 0.881 57.080 56.287 -0.147 0.000 0.931 543 K CB 0.010 32.425 32.500 -0.142 0.000 0.714 543 K HN 0.069 nan 8.250 nan 0.000 0.440 544 M N -0.207 119.156 119.600 -0.394 0.000 2.086 544 M HA -0.160 4.320 4.480 0.000 0.000 0.261 544 M C 2.017 178.263 176.300 -0.090 0.000 1.067 544 M CA 1.597 56.704 55.300 -0.322 0.000 1.116 544 M CB -1.195 30.982 32.600 -0.705 0.000 1.348 544 M HN 0.199 nan 8.290 nan 0.000 0.407 545 Y N 0.987 121.208 120.300 -0.132 0.000 2.128 545 Y HA -0.298 4.252 4.550 0.000 0.000 0.284 545 Y C 2.708 178.562 175.900 -0.077 0.000 1.154 545 Y CA 1.318 59.377 58.100 -0.068 0.000 1.149 545 Y CB -0.220 38.194 38.460 -0.076 0.000 0.976 545 Y HN 0.385 nan 8.280 nan 0.000 0.505 546 Q N -0.062 119.774 119.800 0.060 0.000 2.124 546 Q HA -0.237 4.103 4.340 0.000 0.000 0.202 546 Q C 2.128 178.061 176.000 -0.112 0.000 0.977 546 Q CA 1.553 57.336 55.803 -0.033 0.000 0.850 546 Q CB -0.139 28.567 28.738 -0.054 0.000 0.901 546 Q HN 0.385 nan 8.270 nan 0.000 0.429 547 K N -0.279 119.994 120.400 -0.212 0.000 2.167 547 K HA -0.054 4.266 4.320 0.000 0.000 0.203 547 K C -0.393 175.848 176.600 -0.598 0.000 1.052 547 K CA 0.607 56.611 56.287 -0.470 0.000 0.956 547 K CB 0.434 32.511 32.500 -0.706 0.000 0.735 547 K HN 0.050 nan 8.250 nan 0.000 0.451 548 Y N 0.207 120.475 120.300 -0.054 0.000 2.555 548 Y HA 0.281 4.831 4.550 0.000 0.000 0.326 548 Y C -2.128 173.776 175.900 0.007 0.000 0.984 548 Y CA -2.737 55.335 58.100 -0.047 0.000 1.298 548 Y CB 1.697 40.100 38.460 -0.095 0.000 1.094 548 Y HN 0.065 nan 8.280 nan 0.000 0.500 549 P HA -0.157 nan 4.420 nan 0.000 0.221 549 P C 1.023 178.451 177.300 0.213 0.000 1.145 549 P CA 1.404 64.585 63.100 0.135 0.000 0.795 549 P CB 0.342 32.088 31.700 0.078 0.000 0.775 550 N N -0.377 118.414 118.700 0.152 0.000 2.515 550 N HA -0.068 4.672 4.740 0.000 0.000 0.185 550 N C 0.397 175.878 175.510 -0.048 0.000 1.109 550 N CA 0.221 53.283 53.050 0.020 0.000 0.903 550 N CB -0.670 37.752 38.487 -0.108 0.000 0.969 550 N HN 0.147 nan 8.380 nan 0.000 0.450 551 L N 2.196 123.486 121.223 0.112 0.000 2.363 551 L HA 0.142 4.482 4.340 0.000 0.000 0.286 551 L C 0.382 177.472 176.870 0.367 0.000 1.106 551 L CA 0.041 54.926 54.840 0.076 0.000 0.859 551 L CB 0.186 42.212 42.059 -0.055 0.000 1.223 551 L HN -0.008 nan 8.230 nan 0.000 0.446 552 H N 3.185 122.326 119.070 0.118 0.000 2.595 552 H HA 0.563 5.119 4.556 0.000 0.000 0.265 552 H C 0.787 176.318 175.328 0.338 0.000 0.953 552 H CA 0.024 56.203 56.048 0.219 0.000 1.197 552 H CB 0.640 30.496 29.762 0.155 0.000 1.438 552 H HN 0.661 nan 8.280 nan 0.000 0.531 553 G N -0.330 108.699 108.800 0.382 0.000 2.451 553 G HA2 0.446 4.406 3.960 0.000 0.000 0.292 553 G HA3 0.446 4.406 3.960 0.000 0.000 0.292 553 G C -1.441 173.568 174.900 0.183 0.000 1.427 553 G CA -0.463 44.868 45.100 0.386 0.000 0.792 553 G HN 0.179 nan 8.290 nan 0.000 0.498 554 I N -2.863 117.861 120.570 0.257 0.000 2.828 554 I HA 0.909 5.079 4.170 0.000 0.000 0.302 554 I C -1.835 174.467 176.117 0.308 0.000 1.101 554 I CA -1.279 60.126 61.300 0.174 0.000 1.031 554 I CB 2.700 40.748 38.000 0.080 0.000 1.231 554 I HN 0.418 nan 8.210 nan 0.000 0.427 555 F N 3.147 123.095 119.950 -0.002 0.000 2.539 555 F HA 0.654 5.181 4.527 0.000 0.000 0.318 555 F C -0.552 175.198 175.800 -0.084 0.000 1.135 555 F CA -0.780 57.194 58.000 -0.044 0.000 0.915 555 F CB 1.988 40.974 39.000 -0.024 0.000 1.176 555 F HN 0.626 nan 8.300 nan 0.000 0.440 556 S N 4.074 119.539 115.700 -0.391 0.000 2.475 556 S HA 0.727 5.197 4.470 0.000 0.000 0.298 556 S C -0.822 173.349 174.600 -0.715 0.000 1.119 556 S CA -0.193 57.690 58.200 -0.528 0.000 1.085 556 S CB 1.089 63.885 63.200 -0.673 0.000 1.028 556 S HN 0.873 nan 8.310 nan 0.000 0.489 557 T N 3.274 117.516 114.554 -0.520 0.000 3.071 557 T HA 0.398 4.749 4.350 0.000 0.000 0.311 557 T C -1.261 173.418 174.700 -0.035 0.000 1.042 557 T CA -0.263 61.630 62.100 -0.344 0.000 1.028 557 T CB 0.709 69.214 68.868 -0.606 0.000 1.068 557 T HN 0.901 nan 8.240 nan 0.000 0.451 558 E N 3.441 123.735 120.200 0.156 0.000 2.689 558 E HA -0.150 4.200 4.350 0.000 0.000 0.165 558 E C -0.363 176.138 176.600 -0.165 0.000 1.609 558 E CA 0.299 56.759 56.400 0.100 0.000 0.674 558 E CB -0.757 29.028 29.700 0.143 0.000 1.103 558 E HN 0.724 nan 8.360 nan 0.000 0.373 559 N N 1.167 119.837 118.700 -0.051 0.000 2.159 559 N HA 0.005 4.745 4.740 0.000 0.000 0.217 559 N C 1.052 176.562 175.510 -0.000 0.000 1.223 559 N CA 0.581 53.531 53.050 -0.168 0.000 0.896 559 N CB 0.151 38.693 38.487 0.091 0.000 1.064 559 N HN 0.491 nan 8.380 nan 0.000 0.518 560 Y N 0.593 121.107 120.300 0.357 0.000 2.256 560 Y HA -0.103 4.447 4.550 -0.000 0.000 0.288 560 Y C 2.133 178.225 175.900 0.320 0.000 1.155 560 Y CA 0.695 59.021 58.100 0.377 0.000 1.203 560 Y CB -1.152 37.470 38.460 0.270 0.000 0.980 560 Y HN 0.172 nan 8.280 nan 0.000 0.530 561 W N 0.372 121.675 121.300 0.005 0.000 3.256 561 W HA 0.394 5.054 4.660 0.000 0.000 0.269 561 W C -0.243 176.355 176.519 0.132 0.000 1.310 561 W CA -0.279 57.135 57.345 0.115 0.000 1.673 561 W CB -0.153 29.322 29.460 0.025 0.000 1.115 561 W HN 0.203 nan 8.180 nan 0.000 0.686 562 I N 0.465 120.875 120.570 -0.267 0.000 2.854 562 I HA 0.255 4.425 4.170 0.000 0.000 0.280 562 I C -1.203 174.882 176.117 -0.053 0.000 1.482 562 I CA -1.648 59.526 61.300 -0.210 0.000 0.884 562 I CB -0.117 37.516 38.000 -0.612 0.000 1.600 562 I HN 0.138 nan 8.210 nan 0.000 0.585 563 W N 7.191 128.467 121.300 -0.040 0.000 2.081 563 W HA 0.590 5.250 4.660 -0.000 0.000 0.433 563 W C 0.330 176.874 176.519 0.042 0.000 0.876 563 W CA -0.427 56.937 57.345 0.031 0.000 1.631 563 W CB 0.599 30.111 29.460 0.088 0.000 1.757 563 W HN 0.616 nan 8.180 nan 0.000 0.298 564 A N 3.835 126.551 122.820 -0.174 0.000 2.547 564 A HA -0.127 4.193 4.320 0.000 0.000 0.233 564 A C 1.386 178.897 177.584 -0.121 0.000 1.067 564 A CA 0.301 52.266 52.037 -0.120 0.000 0.763 564 A CB 0.386 19.313 19.000 -0.121 0.000 1.007 564 A HN 0.700 nan 8.150 nan 0.000 0.506 565 N N 0.868 119.546 118.700 -0.038 0.000 2.205 565 N HA -0.144 4.596 4.740 0.000 0.000 0.186 565 N C 0.509 175.994 175.510 -0.042 0.000 1.015 565 N CA 1.722 54.769 53.050 -0.005 0.000 0.862 565 N CB -0.050 38.444 38.487 0.011 0.000 0.986 565 N HN 0.827 nan 8.380 nan 0.000 0.429 566 D N -0.462 119.883 120.400 -0.092 0.000 2.501 566 D HA 0.056 4.696 4.640 0.000 0.000 0.226 566 D C 1.464 177.632 176.300 -0.220 0.000 1.198 566 D CA -0.318 53.609 54.000 -0.121 0.000 0.830 566 D CB -0.554 40.180 40.800 -0.111 0.000 1.014 566 D HN 0.211 nan 8.370 nan 0.000 0.496 567 I N 0.634 121.018 120.570 -0.310 0.000 2.208 567 I HA -0.339 3.831 4.170 0.000 0.000 0.245 567 I C 1.511 177.329 176.117 -0.498 0.000 1.097 567 I CA 1.663 62.639 61.300 -0.539 0.000 1.363 567 I CB 0.370 37.852 38.000 -0.863 0.000 1.051 567 I HN -0.154 nan 8.210 nan 0.000 0.413 568 E N 0.807 120.860 120.200 -0.245 0.000 2.072 568 E HA -0.183 4.167 4.350 0.000 0.000 0.191 568 E C 1.919 178.461 176.600 -0.096 0.000 0.985 568 E CA 1.238 57.594 56.400 -0.074 0.000 0.801 568 E CB -0.280 29.500 29.700 0.134 0.000 0.750 568 E HN 0.481 nan 8.360 nan 0.000 0.452 569 N N 0.707 119.333 118.700 -0.122 0.000 2.069 569 N HA -0.143 4.597 4.740 0.000 0.000 0.191 569 N C 1.440 176.783 175.510 -0.278 0.000 1.031 569 N CA 0.982 53.951 53.050 -0.135 0.000 0.852 569 N CB -0.085 38.331 38.487 -0.119 0.000 1.018 569 N HN 0.057 nan 8.380 nan 0.000 0.423 570 K N 0.954 121.095 120.400 -0.431 0.000 2.097 570 K HA 0.055 4.375 4.320 0.000 0.000 0.206 570 K C 1.945 177.972 176.600 -0.955 0.000 1.049 570 K CA 0.863 56.710 56.287 -0.733 0.000 0.933 570 K CB -0.390 31.663 32.500 -0.746 0.000 0.717 570 K HN 0.164 nan 8.250 nan 0.000 0.442 571 A N 1.559 123.943 122.820 -0.727 0.000 1.898 571 A HA -0.055 4.265 4.320 0.000 0.000 0.216 571 A C 2.440 179.865 177.584 -0.266 0.000 1.181 571 A CA 1.876 53.503 52.037 -0.683 0.000 0.620 571 A CB -0.566 17.883 19.000 -0.919 0.000 0.819 571 A HN 0.287 nan 8.150 nan 0.000 0.442 572 A N 0.299 123.136 122.820 0.028 0.000 1.908 572 A HA -0.231 4.089 4.320 0.000 0.000 0.218 572 A C 1.763 179.297 177.584 -0.084 0.000 1.181 572 A CA 2.005 54.137 52.037 0.158 0.000 0.627 572 A CB -0.646 18.440 19.000 0.144 0.000 0.818 572 A HN 0.474 nan 8.150 nan 0.000 0.445 573 D N -1.229 118.999 120.400 -0.288 0.000 2.117 573 D HA -0.143 4.497 4.640 0.000 0.000 0.197 573 D C 1.702 177.782 176.300 -0.366 0.000 0.987 573 D CA 1.362 55.154 54.000 -0.346 0.000 0.829 573 D CB -0.453 40.073 40.800 -0.457 0.000 0.961 573 D HN 0.584 nan 8.370 nan 0.000 0.460 574 Y N 0.532 120.546 120.300 -0.475 0.000 2.224 574 Y HA -0.086 4.464 4.550 -0.000 0.000 0.289 574 Y C 2.206 177.800 175.900 -0.512 0.000 1.146 574 Y CA 0.155 57.879 58.100 -0.626 0.000 1.182 574 Y CB -0.819 36.883 38.460 -1.262 0.000 0.983 574 Y HN -0.031 nan 8.280 nan 0.000 0.524 575 L N 0.739 121.784 121.223 -0.296 0.000 2.056 575 L HA -0.153 4.187 4.340 0.000 0.000 0.207 575 L C 2.330 179.098 176.870 -0.171 0.000 1.078 575 L CA 1.890 56.748 54.840 0.029 0.000 0.749 575 L CB -0.864 41.395 42.059 0.334 0.000 0.901 575 L HN 0.154 nan 8.230 nan 0.000 0.433 576 K N -1.272 118.960 120.400 -0.281 0.000 2.025 576 K HA -0.149 4.171 4.320 0.000 0.000 0.207 576 K C 2.104 178.445 176.600 -0.431 0.000 1.049 576 K CA 1.640 57.570 56.287 -0.595 0.000 0.933 576 K CB -0.326 31.974 32.500 -0.333 0.000 0.714 576 K HN 0.247 nan 8.250 nan 0.000 0.438 577 V N 0.802 120.580 119.914 -0.227 0.000 2.490 577 V HA -0.220 3.900 4.120 0.000 0.000 0.250 577 V C 1.816 177.798 176.094 -0.187 0.000 1.061 577 V CA 2.256 64.477 62.300 -0.132 0.000 1.064 577 V CB -0.174 31.653 31.823 0.007 0.000 0.670 577 V HN 0.407 nan 8.190 nan 0.000 0.461 578 S N 0.372 115.989 115.700 -0.139 0.000 2.355 578 S HA -0.089 4.381 4.470 0.000 0.000 0.222 578 S C 2.184 176.536 174.600 -0.414 0.000 1.031 578 S CA 1.357 59.403 58.200 -0.258 0.000 0.993 578 S CB -0.607 62.637 63.200 0.074 0.000 0.859 578 S HN 0.797 nan 8.310 nan 0.000 0.453 579 A N 1.910 124.505 122.820 -0.376 0.000 1.908 579 A HA -0.184 4.136 4.320 0.000 0.000 0.218 579 A C 2.011 179.376 177.584 -0.365 0.000 1.181 579 A CA 1.955 53.756 52.037 -0.393 0.000 0.627 579 A CB -0.634 18.062 19.000 -0.506 0.000 0.818 579 A HN 0.475 nan 8.150 nan 0.000 0.445 580 K N -0.539 119.635 120.400 -0.377 0.000 2.160 580 K HA -0.209 4.111 4.320 0.000 0.000 0.206 580 K C 1.006 177.435 176.600 -0.285 0.000 1.047 580 K CA 1.985 58.106 56.287 -0.276 0.000 0.930 580 K CB -0.196 32.161 32.500 -0.237 0.000 0.720 580 K HN 0.610 nan 8.250 nan 0.000 0.450 581 N N -1.692 116.754 118.700 -0.423 0.000 2.205 581 N HA 0.124 4.864 4.740 0.000 0.000 0.201 581 N C 0.152 175.396 175.510 -0.444 0.000 1.128 581 N CA 0.487 53.257 53.050 -0.467 0.000 0.867 581 N CB 1.497 39.530 38.487 -0.756 0.000 0.996 581 N HN 0.330 nan 8.380 nan 0.000 0.503 582 G N -0.103 108.440 108.800 -0.428 0.000 2.143 582 G HA2 -0.217 3.744 3.960 0.000 0.000 0.248 582 G HA3 -0.217 3.744 3.960 0.000 0.000 0.248 582 G C 0.398 175.037 174.900 -0.436 0.000 0.991 582 G CA 0.086 44.953 45.100 -0.388 0.000 0.689 582 G HN 0.515 nan 8.290 nan 0.000 0.522 583 G N -1.439 107.060 108.800 -0.502 0.000 2.531 583 G HA2 0.637 4.597 3.960 0.000 0.000 0.313 583 G HA3 0.637 4.597 3.960 0.000 0.000 0.313 583 G C -0.676 174.082 174.900 -0.238 0.000 1.238 583 G CA -1.084 43.880 45.100 -0.228 0.000 0.994 583 G HN 0.268 nan 8.290 nan 0.000 0.493 584 Y N -1.087 119.310 120.300 0.162 0.000 2.387 584 Y HA 0.458 5.008 4.550 -0.000 0.000 0.336 584 Y C -0.435 175.660 175.900 0.326 0.000 1.067 584 Y CA -0.653 57.568 58.100 0.201 0.000 1.114 584 Y CB 2.118 40.689 38.460 0.185 0.000 1.208 584 Y HN 0.399 nan 8.280 nan 0.000 0.458 585 F N 4.927 125.066 119.950 0.315 0.000 2.405 585 F HA 0.594 5.121 4.527 -0.000 0.000 0.355 585 F C -0.966 175.019 175.800 0.307 0.000 1.121 585 F CA -1.646 56.515 58.000 0.268 0.000 1.112 585 F CB 0.127 39.269 39.000 0.237 0.000 1.126 585 F HN 0.296 nan 8.300 nan 0.000 0.481 586 I N 6.668 127.160 120.570 -0.131 0.000 2.362 586 I HA 0.205 4.375 4.170 0.000 0.000 0.289 586 I C -1.389 174.576 176.117 -0.253 0.000 0.994 586 I CA -0.576 60.687 61.300 -0.062 0.000 1.158 586 I CB 1.251 39.352 38.000 0.168 0.000 1.315 586 I HN 0.587 nan 8.210 nan 0.000 0.451 587 W N 7.173 128.126 121.300 -0.579 0.000 2.475 587 W HA 0.716 5.376 4.660 -0.000 0.000 0.320 587 W C -1.034 175.405 176.519 -0.132 0.000 1.022 587 W CA -1.625 55.351 57.345 -0.615 0.000 1.240 587 W CB 1.701 30.495 29.460 -1.110 0.000 1.328 587 W HN 0.464 nan 8.180 nan 0.000 0.439 588 A N 4.628 127.694 122.820 0.410 0.000 2.249 588 A HA 0.645 4.965 4.320 0.000 0.000 0.314 588 A C -0.928 176.932 177.584 0.459 0.000 1.290 588 A CA -0.212 52.076 52.037 0.418 0.000 0.893 588 A CB 0.944 20.200 19.000 0.427 0.000 1.165 588 A HN 0.514 nan 8.150 nan 0.000 0.530 589 E N 0.970 121.431 120.200 0.435 0.000 2.390 589 E HA 0.561 4.911 4.350 0.000 0.000 0.277 589 E C -1.251 175.568 176.600 0.365 0.000 0.939 589 E CA -0.396 56.268 56.400 0.440 0.000 0.769 589 E CB 1.691 31.535 29.700 0.239 0.000 1.251 589 E HN 0.560 nan 8.360 nan 0.000 0.450 590 Q N 1.192 121.199 119.800 0.346 0.000 2.342 590 Q HA 0.452 4.792 4.340 0.000 0.000 0.267 590 Q C -0.635 175.374 176.000 0.015 0.000 1.038 590 Q CA -0.513 55.344 55.803 0.090 0.000 0.832 590 Q CB 1.444 30.073 28.738 -0.182 0.000 1.323 590 Q HN 0.454 nan 8.270 nan 0.000 0.448 591 N N 1.978 120.673 118.700 -0.008 0.000 2.530 591 N HA -0.003 4.737 4.740 0.000 0.000 0.216 591 N C -0.901 174.577 175.510 -0.054 0.000 1.315 591 N CA 0.136 53.183 53.050 -0.005 0.000 0.858 591 N CB -0.262 38.269 38.487 0.073 0.000 1.138 591 N HN 0.417 nan 8.380 nan 0.000 0.473 592 N N -0.036 118.598 118.700 -0.109 0.000 2.492 592 N HA 0.199 4.939 4.740 0.000 0.000 0.260 592 N C 0.949 176.467 175.510 0.013 0.000 1.215 592 N CA 0.954 53.968 53.050 -0.060 0.000 0.923 592 N CB 0.465 38.907 38.487 -0.075 0.000 1.092 592 N HN 0.259 nan 8.380 nan 0.000 0.448 593 G N 1.262 110.070 108.800 0.014 0.000 2.379 593 G HA2 -0.341 3.619 3.960 0.000 0.000 0.297 593 G HA3 -0.341 3.619 3.960 0.000 0.000 0.297 593 G C 0.238 175.071 174.900 -0.112 0.000 1.004 593 G CA 0.890 45.982 45.100 -0.014 0.000 0.921 593 G HN 0.808 nan 8.290 nan 0.000 0.511 594 S N -3.127 112.514 115.700 -0.097 0.000 3.561 594 S HA -0.261 4.209 4.470 0.000 0.000 0.318 594 S C 2.262 176.695 174.600 -0.278 0.000 1.181 594 S CA 1.465 59.590 58.200 -0.125 0.000 0.916 594 S CB -1.721 61.415 63.200 -0.108 0.000 0.966 594 S HN 2.266 nan 8.310 nan 0.000 0.550 595 A N 1.382 123.983 122.820 -0.366 0.000 1.903 595 A HA -0.166 4.154 4.320 0.000 0.000 0.219 595 A C 1.973 179.298 177.584 -0.432 0.000 1.191 595 A CA 1.972 53.585 52.037 -0.708 0.000 0.638 595 A CB -0.447 18.332 19.000 -0.368 0.000 0.823 595 A HN 0.577 nan 8.150 nan 0.000 0.451 596 I N -0.080 120.371 120.570 -0.197 0.000 2.252 596 I HA -0.186 3.984 4.170 0.000 0.000 0.245 596 I C 2.277 178.313 176.117 -0.135 0.000 1.102 596 I CA 1.500 62.692 61.300 -0.179 0.000 1.385 596 I CB -1.879 35.998 38.000 -0.206 0.000 1.064 596 I HN 0.470 nan 8.210 nan 0.000 0.414 597 E N 1.293 121.375 120.200 -0.197 0.000 2.038 597 E HA -0.225 4.125 4.350 0.000 0.000 0.195 597 E C 2.173 178.762 176.600 -0.018 0.000 1.000 597 E CA 1.342 57.652 56.400 -0.149 0.000 0.803 597 E CB -0.165 29.460 29.700 -0.126 0.000 0.750 597 E HN 0.461 nan 8.360 nan 0.000 0.448 598 K N 0.592 120.949 120.400 -0.072 0.000 2.063 598 K HA -0.143 4.177 4.320 0.000 0.000 0.208 598 K C 2.289 179.039 176.600 0.251 0.000 1.048 598 K CA 1.085 57.394 56.287 0.037 0.000 0.928 598 K CB -0.256 32.146 32.500 -0.163 0.000 0.713 598 K HN 0.087 nan 8.250 nan 0.000 0.442 599 A N 0.708 123.701 122.820 0.287 0.000 1.997 599 A HA -0.174 4.146 4.320 0.000 0.000 0.221 599 A C 1.679 179.357 177.584 0.157 0.000 1.172 599 A CA 1.521 53.747 52.037 0.316 0.000 0.645 599 A CB -0.585 18.435 19.000 0.034 0.000 0.813 599 A HN 0.266 nan 8.150 nan 0.000 0.454 600 F N -1.672 118.433 119.950 0.257 0.000 2.727 600 F HA 0.390 4.917 4.527 -0.000 0.000 0.302 600 F C 1.713 177.595 175.800 0.137 0.000 1.097 600 F CA 0.732 58.854 58.000 0.202 0.000 1.330 600 F CB 0.625 39.639 39.000 0.023 0.000 1.084 600 F HN 0.362 nan 8.300 nan 0.000 0.578 601 G N 0.045 108.997 108.800 0.253 0.000 2.198 601 G HA2 -0.250 3.710 3.960 0.000 0.000 0.156 601 G HA3 -0.250 3.710 3.960 0.000 0.000 0.156 601 G C 1.225 176.201 174.900 0.126 0.000 1.012 601 G CA 0.216 45.427 45.100 0.185 0.000 0.692 601 G HN 0.278 nan 8.290 nan 0.000 0.492 602 K N 0.295 120.753 120.400 0.097 0.000 2.059 602 K HA -0.155 4.165 4.320 0.000 0.000 0.212 602 K C 1.487 178.119 176.600 0.053 0.000 1.050 602 K CA 1.878 58.193 56.287 0.046 0.000 0.927 602 K CB -0.135 32.368 32.500 0.006 0.000 0.714 602 K HN 0.288 nan 8.250 nan 0.000 0.447 603 N N -0.658 118.086 118.700 0.073 0.000 2.276 603 N HA 0.110 4.850 4.740 0.000 0.000 0.212 603 N C 0.243 175.805 175.510 0.087 0.000 1.127 603 N CA 0.844 53.938 53.050 0.074 0.000 0.834 603 N CB 1.105 39.640 38.487 0.081 0.000 1.014 603 N HN 0.520 nan 8.380 nan 0.000 0.491 604 G N 0.309 109.163 108.800 0.090 0.000 2.176 604 G HA2 -0.275 3.685 3.960 0.000 0.000 0.232 604 G HA3 -0.275 3.685 3.960 0.000 0.000 0.232 604 G C 0.032 174.992 174.900 0.100 0.000 0.986 604 G CA -0.323 44.829 45.100 0.086 0.000 0.643 604 G HN 0.320 nan 8.290 nan 0.000 0.522 605 K N 0.862 121.339 120.400 0.129 0.000 2.257 605 K HA 0.544 4.864 4.320 0.000 0.000 0.270 605 K C 1.336 178.032 176.600 0.159 0.000 1.098 605 K CA -0.248 56.122 56.287 0.138 0.000 0.943 605 K CB 0.323 32.921 32.500 0.162 0.000 1.316 605 K HN 0.526 nan 8.250 nan 0.000 0.447 606 I N -0.957 119.694 120.570 0.135 0.000 3.976 606 I HA 0.228 4.398 4.170 0.000 0.000 0.337 606 I C 1.481 177.689 176.117 0.151 0.000 1.359 606 I CA -0.040 61.349 61.300 0.148 0.000 1.098 606 I CB 0.648 38.718 38.000 0.118 0.000 1.027 606 I HN 0.341 nan 8.210 nan 0.000 0.394 607 A N 1.723 124.630 122.820 0.145 0.000 1.883 607 A HA -0.204 4.116 4.320 0.000 0.000 0.217 607 A C 2.099 179.804 177.584 0.201 0.000 1.186 607 A CA 1.806 53.925 52.037 0.136 0.000 0.624 607 A CB -0.961 18.095 19.000 0.092 0.000 0.822 607 A HN 0.573 nan 8.150 nan 0.000 0.444 608 F N 0.450 120.448 119.950 0.081 0.000 2.146 608 F HA -0.142 4.385 4.527 0.000 0.000 0.298 608 F C 2.494 178.387 175.800 0.156 0.000 1.096 608 F CA 1.937 60.002 58.000 0.108 0.000 1.275 608 F CB -0.531 38.532 39.000 0.106 0.000 1.008 608 F HN 0.422 nan 8.300 nan 0.000 0.480 609 Q N 0.289 120.179 119.800 0.150 0.000 2.096 609 Q HA -0.256 4.084 4.340 0.000 0.000 0.208 609 Q C 1.966 178.036 176.000 0.117 0.000 0.993 609 Q CA 1.919 57.834 55.803 0.188 0.000 0.862 609 Q CB -0.045 28.846 28.738 0.254 0.000 0.915 609 Q HN 0.199 nan 8.270 nan 0.000 0.416 610 K N -0.012 120.445 120.400 0.096 0.000 2.155 610 K HA -0.027 4.293 4.320 0.000 0.000 0.203 610 K C 2.132 178.756 176.600 0.041 0.000 1.052 610 K CA 1.022 57.349 56.287 0.068 0.000 0.948 610 K CB -0.609 31.930 32.500 0.065 0.000 0.728 610 K HN 0.116 nan 8.250 nan 0.000 0.448 611 S N 0.825 116.559 115.700 0.056 0.000 2.356 611 S HA -0.102 4.368 4.470 0.000 0.000 0.223 611 S C 2.043 176.701 174.600 0.096 0.000 1.032 611 S CA 1.212 59.487 58.200 0.124 0.000 1.005 611 S CB -0.145 63.165 63.200 0.184 0.000 0.867 611 S HN 0.030 nan 8.310 nan 0.000 0.449 612 V N 2.368 122.267 119.914 -0.026 0.000 2.407 612 V HA -0.151 3.969 4.120 0.000 0.000 0.248 612 V C 2.206 178.437 176.094 0.229 0.000 1.055 612 V CA 2.059 64.431 62.300 0.120 0.000 1.049 612 V CB -0.829 31.066 31.823 0.121 0.000 0.662 612 V HN 0.457 nan 8.190 nan 0.000 0.455 613 D N 0.191 120.670 120.400 0.132 0.000 2.158 613 D HA -0.184 4.456 4.640 0.000 0.000 0.197 613 D C 2.213 178.558 176.300 0.075 0.000 0.995 613 D CA 1.454 55.508 54.000 0.090 0.000 0.846 613 D CB -0.101 40.723 40.800 0.040 0.000 0.941 613 D HN 0.503 nan 8.370 nan 0.000 0.456 614 K N -1.030 119.308 120.400 -0.103 0.000 2.202 614 K HA 0.008 4.328 4.320 0.000 0.000 0.201 614 K C 0.783 177.175 176.600 -0.346 0.000 1.051 614 K CA 0.478 56.534 56.287 -0.385 0.000 0.977 614 K CB 0.332 32.237 32.500 -0.991 0.000 0.792 614 K HN 0.175 nan 8.250 nan 0.000 0.469 615 Y N 0.076 120.452 120.300 0.127 0.000 2.682 615 Y HA 0.075 4.625 4.550 -0.000 0.000 0.251 615 Y C 1.207 177.154 175.900 0.078 0.000 1.172 615 Y CA -1.561 56.558 58.100 0.032 0.000 1.186 615 Y CB -0.328 38.154 38.460 0.037 0.000 1.216 615 Y HN 0.225 nan 8.280 nan 0.000 0.540 616 W N 0.887 122.313 121.300 0.209 0.000 2.364 616 W HA -0.135 4.525 4.660 0.000 0.000 0.281 616 W C 0.758 177.457 176.519 0.300 0.000 1.219 616 W CA 0.913 58.422 57.345 0.273 0.000 1.220 616 W CB -0.576 29.024 29.460 0.234 0.000 1.127 616 W HN 0.090 nan 8.180 nan 0.000 0.556 617 K N 0.796 120.741 120.400 -0.759 0.000 2.360 617 K HA -0.098 4.222 4.320 0.000 0.000 0.201 617 K C 1.027 177.360 176.600 -0.446 0.000 1.046 617 K CA 1.039 56.848 56.287 -0.798 0.000 0.945 617 K CB -0.266 31.644 32.500 -0.983 0.000 0.750 617 K HN 0.299 nan 8.250 nan 0.000 0.464 618 N N 0.715 119.330 118.700 -0.140 0.000 2.234 618 N HA 0.029 4.769 4.740 0.000 0.000 0.227 618 N C -0.730 174.960 175.510 0.300 0.000 1.151 618 N CA -0.061 52.925 53.050 -0.107 0.000 0.865 618 N CB 0.603 38.976 38.487 -0.189 0.000 1.066 618 N HN 0.010 nan 8.380 nan 0.000 0.515 619 L N 1.774 123.277 121.223 0.466 0.000 2.317 619 L HA 0.517 4.857 4.340 0.000 0.000 0.281 619 L C -0.976 176.249 176.870 0.593 0.000 1.024 619 L CA -0.494 54.687 54.840 0.568 0.000 0.810 619 L CB 1.119 43.563 42.059 0.642 0.000 1.240 619 L HN -0.122 nan 8.230 nan 0.000 0.427 620 I N 5.409 126.239 120.570 0.435 0.000 2.436 620 I HA 0.321 4.491 4.170 0.000 0.000 0.289 620 I C -0.895 175.400 176.117 0.297 0.000 1.010 620 I CA -0.292 61.226 61.300 0.364 0.000 1.098 620 I CB 1.342 39.468 38.000 0.211 0.000 1.266 620 I HN 0.534 nan 8.210 nan 0.000 0.434 621 F N 6.536 126.700 119.950 0.357 0.000 2.467 621 F HA 0.598 5.125 4.527 0.000 0.000 0.336 621 F C -0.194 175.776 175.800 0.284 0.000 1.123 621 F CA -0.591 57.606 58.000 0.329 0.000 0.964 621 F CB 1.570 40.798 39.000 0.381 0.000 1.136 621 F HN 0.294 nan 8.300 nan 0.000 0.447 622 M N 5.851 125.799 119.600 0.579 0.000 2.530 622 M HA 0.373 4.853 4.480 0.000 0.000 0.307 622 M C -0.749 175.774 176.300 0.373 0.000 1.161 622 M CA -1.108 54.390 55.300 0.330 0.000 0.903 622 M CB 1.992 34.665 32.600 0.122 0.000 1.711 622 M HN 0.457 nan 8.290 nan 0.000 0.451 623 F N 0.474 120.617 119.950 0.322 0.000 2.485 623 F HA 0.586 5.113 4.527 0.000 0.000 0.327 623 F C -0.234 175.708 175.800 0.237 0.000 1.203 623 F CA -0.737 57.405 58.000 0.237 0.000 1.295 623 F CB 0.294 39.401 39.000 0.179 0.000 1.191 623 F HN 0.521 nan 8.300 nan 0.000 0.588 624 K N 1.735 122.501 120.400 0.610 0.000 2.705 624 K HA 0.254 4.574 4.320 0.000 0.000 0.238 624 K C -0.563 176.298 176.600 0.435 0.000 0.996 624 K CA -0.493 56.090 56.287 0.494 0.000 1.007 624 K CB 0.142 32.912 32.500 0.451 0.000 1.206 624 K HN 0.726 nan 8.250 nan 0.000 0.488 625 N N 1.967 120.939 118.700 0.453 0.000 2.383 625 N HA -0.052 4.688 4.740 0.000 0.000 0.192 625 N C 0.270 175.914 175.510 0.224 0.000 1.141 625 N CA 0.319 53.519 53.050 0.250 0.000 0.851 625 N CB 0.108 38.671 38.487 0.126 0.000 0.976 625 N HN 0.508 nan 8.380 nan 0.000 0.465 626 T N 1.153 115.885 114.554 0.296 0.000 2.624 626 T HA -0.137 4.213 4.350 0.000 0.000 0.266 626 T C -1.482 173.364 174.700 0.244 0.000 1.050 626 T CA 1.660 63.948 62.100 0.314 0.000 1.163 626 T CB -1.380 67.701 68.868 0.356 0.000 0.861 626 T HN 0.465 nan 8.240 nan 0.000 0.443 627 P HA 0.477 nan 4.420 nan 0.000 0.220 627 P C 0.302 177.619 177.300 0.028 0.000 1.806 627 P CA 0.036 63.187 63.100 0.085 0.000 0.976 627 P CB 0.010 31.669 31.700 -0.068 0.000 1.952 628 A N 2.362 125.225 122.820 0.071 0.000 2.019 628 A HA -0.049 4.271 4.320 0.000 0.000 0.219 628 A C 2.221 179.802 177.584 -0.006 0.000 1.164 628 A CA 1.608 53.664 52.037 0.032 0.000 0.644 628 A CB -1.025 18.016 19.000 0.068 0.000 0.805 628 A HN 0.377 nan 8.150 nan 0.000 0.449 629 A N -0.255 122.564 122.820 -0.002 0.000 2.019 629 A HA -0.112 4.208 4.320 0.000 0.000 0.219 629 A C 1.743 179.312 177.584 -0.026 0.000 1.164 629 A CA 1.822 53.846 52.037 -0.022 0.000 0.644 629 A CB -0.313 18.671 19.000 -0.027 0.000 0.805 629 A HN 0.492 nan 8.150 nan 0.000 0.449 630 E N -1.309 118.875 120.200 -0.027 0.000 2.478 630 E HA 0.300 4.650 4.350 0.000 0.000 0.194 630 E C 1.184 177.753 176.600 -0.052 0.000 1.045 630 E CA 0.627 57.006 56.400 -0.035 0.000 0.868 630 E CB -0.133 29.544 29.700 -0.037 0.000 0.885 630 E HN 0.672 nan 8.360 nan 0.000 0.505 631 G N 1.345 110.109 108.800 -0.060 0.000 2.225 631 G HA2 -0.390 3.570 3.960 0.000 0.000 0.267 631 G HA3 -0.390 3.570 3.960 0.000 0.000 0.267 631 G C 0.280 175.123 174.900 -0.095 0.000 1.024 631 G CA 0.608 45.665 45.100 -0.072 0.000 0.784 631 G HN 0.409 nan 8.290 nan 0.000 0.507 632 N N -0.154 118.478 118.700 -0.114 0.000 2.276 632 N HA 0.254 4.994 4.740 0.000 0.000 0.212 632 N C 1.167 176.574 175.510 -0.171 0.000 1.127 632 N CA 0.148 53.115 53.050 -0.137 0.000 0.834 632 N CB 0.187 38.599 38.487 -0.125 0.000 1.014 632 N HN 0.373 nan 8.380 nan 0.000 0.491 633 D N 0.248 120.533 120.400 -0.192 0.000 2.092 633 D HA -0.194 4.446 4.640 0.000 0.000 0.193 633 D C 2.140 178.264 176.300 -0.293 0.000 0.994 633 D CA 1.592 55.424 54.000 -0.280 0.000 0.828 633 D CB -0.142 40.471 40.800 -0.312 0.000 0.963 633 D HN 0.238 nan 8.370 nan 0.000 0.450 634 S N -0.282 115.273 115.700 -0.242 0.000 2.368 634 S HA -0.172 4.298 4.470 0.000 0.000 0.224 634 S C 2.128 176.554 174.600 -0.289 0.000 1.029 634 S CA 1.777 59.856 58.200 -0.202 0.000 0.988 634 S CB -1.115 62.026 63.200 -0.099 0.000 0.838 634 S HN 0.410 nan 8.310 nan 0.000 0.462 635 T N -0.220 114.113 114.554 -0.368 0.000 2.857 635 T HA -0.068 4.282 4.350 0.000 0.000 0.266 635 T C 1.929 176.348 174.700 -0.468 0.000 1.048 635 T CA 1.664 63.330 62.100 -0.724 0.000 1.139 635 T CB -1.468 66.856 68.868 -0.907 0.000 0.874 635 T HN 0.427 nan 8.240 nan 0.000 0.455 636 T N 1.880 116.297 114.554 -0.229 0.000 2.708 636 T HA -0.098 4.252 4.350 0.000 0.000 0.266 636 T C 1.857 176.538 174.700 -0.033 0.000 1.037 636 T CA 1.659 63.731 62.100 -0.046 0.000 1.146 636 T CB -0.412 68.464 68.868 0.014 0.000 0.865 636 T HN 0.620 nan 8.240 nan 0.000 0.435 637 E N 0.598 120.736 120.200 -0.104 0.000 2.110 637 E HA -0.153 4.197 4.350 0.000 0.000 0.193 637 E C 2.410 178.865 176.600 -0.241 0.000 0.988 637 E CA 1.159 57.521 56.400 -0.062 0.000 0.804 637 E CB -0.190 29.489 29.700 -0.034 0.000 0.745 637 E HN 0.381 nan 8.360 nan 0.000 0.458 638 S N -0.864 114.680 115.700 -0.259 0.000 2.365 638 S HA -0.210 4.260 4.470 0.000 0.000 0.225 638 S C 1.841 176.318 174.600 -0.205 0.000 1.039 638 S CA 1.368 59.408 58.200 -0.268 0.000 1.033 638 S CB -0.415 62.655 63.200 -0.218 0.000 0.887 638 S HN 0.410 nan 8.310 nan 0.000 0.447 639 Y N 1.416 121.627 120.300 -0.149 0.000 2.145 639 Y HA -0.030 4.520 4.550 0.000 0.000 0.286 639 Y C 2.643 178.371 175.900 -0.287 0.000 1.145 639 Y CA 1.008 58.987 58.100 -0.202 0.000 1.148 639 Y CB -0.829 37.531 38.460 -0.166 0.000 0.981 639 Y HN 0.269 nan 8.280 nan 0.000 0.507 640 M N 0.126 119.643 119.600 -0.139 0.000 2.073 640 M HA -0.270 4.210 4.480 0.000 0.000 0.258 640 M C 2.214 178.130 176.300 -0.639 0.000 1.070 640 M CA 1.678 56.816 55.300 -0.269 0.000 1.103 640 M CB -1.297 31.232 32.600 -0.119 0.000 1.321 640 M HN 0.197 nan 8.290 nan 0.000 0.405 641 K N -0.296 119.507 120.400 -0.995 0.000 2.026 641 K HA -0.113 4.207 4.320 0.000 0.000 0.208 641 K C 2.062 178.546 176.600 -0.193 0.000 1.048 641 K CA 1.648 57.428 56.287 -0.845 0.000 0.929 641 K CB -0.444 31.685 32.500 -0.618 0.000 0.713 641 K HN 0.394 nan 8.250 nan 0.000 0.439 642 G N 1.340 110.012 108.800 -0.213 0.000 2.422 642 G HA2 -0.228 3.732 3.960 0.000 0.000 0.218 642 G HA3 -0.228 3.732 3.960 0.000 0.000 0.218 642 G C 1.503 176.513 174.900 0.183 0.000 1.146 642 G CA 0.760 45.796 45.100 -0.108 0.000 0.769 642 G HN 0.220 nan 8.290 nan 0.000 0.547 643 L N -1.309 119.960 121.223 0.076 0.000 2.046 643 L HA -0.047 4.293 4.340 0.000 0.000 0.208 643 L C 2.599 179.657 176.870 0.313 0.000 1.077 643 L CA 1.236 56.156 54.840 0.134 0.000 0.747 643 L CB -0.360 41.716 42.059 0.028 0.000 0.896 643 L HN 0.440 nan 8.230 nan 0.000 0.432 644 W N 0.876 122.251 121.300 0.124 0.000 2.354 644 W HA -0.175 4.485 4.660 -0.000 0.000 0.315 644 W C 2.218 178.840 176.519 0.171 0.000 1.206 644 W CA 1.278 58.755 57.345 0.221 0.000 1.290 644 W CB -0.394 29.242 29.460 0.293 0.000 1.152 644 W HN -0.057 nan 8.180 nan 0.000 0.489 645 L N 1.039 122.313 121.223 0.084 0.000 2.191 645 L HA -0.179 4.161 4.340 0.000 0.000 0.212 645 L C 2.253 179.062 176.870 -0.102 0.000 1.103 645 L CA 1.721 56.495 54.840 -0.110 0.000 0.769 645 L CB -0.982 41.186 42.059 0.181 0.000 0.908 645 L HN 0.145 nan 8.230 nan 0.000 0.438 646 S N -2.049 113.653 115.700 0.003 0.000 2.582 646 S HA 0.097 4.567 4.470 0.000 0.000 0.234 646 S C 0.544 174.901 174.600 -0.404 0.000 0.961 646 S CA -0.419 57.706 58.200 -0.125 0.000 0.953 646 S CB -0.088 63.163 63.200 0.085 0.000 0.800 646 S HN 0.454 nan 8.310 nan 0.000 0.471 647 N N 1.867 120.291 118.700 -0.459 0.000 2.747 647 N HA -0.156 4.584 4.740 0.000 0.000 0.249 647 N C -0.202 174.726 175.510 -0.969 0.000 1.107 647 N CA 1.039 53.500 53.050 -0.983 0.000 0.707 647 N CB -2.127 35.535 38.487 -1.376 0.000 1.054 647 N HN 0.677 nan 8.380 nan 0.000 0.555 648 H N -1.726 117.247 119.070 -0.161 0.000 2.586 648 H HA 0.262 4.818 4.556 0.000 0.000 0.273 648 H C 0.537 176.144 175.328 0.465 0.000 0.997 648 H CA 0.848 56.947 56.048 0.086 0.000 1.177 648 H CB 1.159 30.892 29.762 -0.049 0.000 1.471 648 H HN 0.227 nan 8.280 nan 0.000 0.538 649 T N -1.019 113.950 114.554 0.691 0.000 2.957 649 T HA 0.064 4.414 4.350 0.000 0.000 0.336 649 T C -0.039 175.276 174.700 1.025 0.000 1.462 649 T CA -0.611 62.011 62.100 0.870 0.000 1.073 649 T CB 1.055 70.421 68.868 0.831 0.000 1.319 649 T HN 0.030 nan 8.240 nan 0.000 0.485 650 Y N 3.060 123.848 120.300 0.812 0.000 2.163 650 Y HA 0.234 4.784 4.550 -0.000 0.000 0.288 650 Y C 1.027 177.383 175.900 0.760 0.000 1.136 650 Y CA 1.547 60.081 58.100 0.723 0.000 1.147 650 Y CB 0.351 39.091 38.460 0.468 0.000 0.987 650 Y HN 0.556 nan 8.280 nan 0.000 0.509 651 Q N -1.343 118.769 119.800 0.521 0.000 2.626 651 Q HA 0.232 4.572 4.340 0.000 0.000 0.300 651 Q C -1.172 174.959 176.000 0.219 0.000 0.988 651 Q CA -0.646 55.237 55.803 0.133 0.000 0.761 651 Q CB 2.039 30.725 28.738 -0.087 0.000 1.494 651 Q HN 0.425 nan 8.270 nan 0.000 0.439 652 W N -0.865 120.263 121.300 -0.286 0.000 3.040 652 W HA 0.858 5.518 4.660 0.000 0.000 0.344 652 W C -1.011 175.369 176.519 -0.231 0.000 1.201 652 W CA -0.532 56.740 57.345 -0.121 0.000 1.119 652 W CB 1.003 30.442 29.460 -0.036 0.000 1.478 652 W HN 0.793 nan 8.180 nan 0.000 0.586 653 G N -0.391 108.359 108.800 -0.084 0.000 2.510 653 G HA2 0.583 4.543 3.960 0.000 0.000 0.277 653 G HA3 0.583 4.543 3.960 0.000 0.000 0.277 653 G C -1.481 173.125 174.900 -0.491 0.000 1.223 653 G CA -0.063 44.699 45.100 -0.563 0.000 0.887 653 G HN 1.108 nan 8.290 nan 0.000 0.485 654 G N -0.964 107.303 108.800 -0.889 0.000 2.746 654 G HA2 0.622 4.582 3.960 0.000 0.000 0.297 654 G HA3 0.622 4.582 3.960 0.000 0.000 0.297 654 G C -1.738 172.622 174.900 -0.900 0.000 1.426 654 G CA -0.553 43.499 45.100 -1.746 0.000 0.989 654 G HN 0.966 nan 8.290 nan 0.000 0.520 655 L N 1.963 122.849 121.223 -0.562 0.000 2.280 655 L HA 0.723 5.063 4.340 0.000 0.000 0.287 655 L C -0.213 176.695 176.870 0.065 0.000 1.023 655 L CA -0.792 53.951 54.840 -0.161 0.000 0.819 655 L CB 0.944 43.076 42.059 0.121 0.000 1.212 655 L HN 0.495 nan 8.230 nan 0.000 0.420 656 M N 4.939 124.510 119.600 -0.048 0.000 2.180 656 M HA 0.338 4.818 4.480 0.000 0.000 0.350 656 M C -1.034 175.443 176.300 0.295 0.000 1.125 656 M CA -0.248 55.170 55.300 0.198 0.000 1.031 656 M CB 1.361 34.048 32.600 0.145 0.000 1.623 656 M HN 0.397 nan 8.290 nan 0.000 0.451 657 D N 1.223 121.827 120.400 0.340 0.000 2.593 657 D HA 0.210 4.850 4.640 0.000 0.000 0.251 657 D C 0.801 177.340 176.300 0.398 0.000 1.140 657 D CA -0.320 53.911 54.000 0.385 0.000 0.855 657 D CB 1.611 42.652 40.800 0.403 0.000 1.267 657 D HN 0.714 nan 8.370 nan 0.000 0.532 658 T N 0.254 115.036 114.554 0.380 0.000 3.072 658 T HA -0.079 4.271 4.350 0.000 0.000 0.266 658 T C 1.572 176.509 174.700 0.394 0.000 1.127 658 T CA 0.331 62.641 62.100 0.350 0.000 1.107 658 T CB -0.392 68.685 68.868 0.347 0.000 0.910 658 T HN 0.469 nan 8.240 nan 0.000 0.513 659 W N 2.843 124.368 121.300 0.376 0.000 2.538 659 W HA 0.031 4.691 4.660 -0.000 0.000 0.254 659 W C 2.368 179.139 176.519 0.421 0.000 1.249 659 W CA 0.691 58.279 57.345 0.404 0.000 1.253 659 W CB -0.099 29.532 29.460 0.284 0.000 1.130 659 W HN 0.450 nan 8.180 nan 0.000 0.618 660 K N -0.394 120.333 120.400 0.545 0.000 2.211 660 K HA -0.256 4.064 4.320 0.000 0.000 0.204 660 K C 1.898 178.734 176.600 0.393 0.000 1.047 660 K CA 1.439 57.967 56.287 0.402 0.000 0.935 660 K CB -1.238 31.448 32.500 0.309 0.000 0.728 660 K HN 0.272 nan 8.250 nan 0.000 0.452 661 W N 1.170 122.614 121.300 0.241 0.000 2.388 661 W HA -0.221 4.439 4.660 0.000 0.000 0.294 661 W C 1.934 178.590 176.519 0.228 0.000 1.212 661 W CA 1.379 58.829 57.345 0.174 0.000 1.271 661 W CB -0.235 29.301 29.460 0.126 0.000 1.126 661 W HN 0.186 nan 8.180 nan 0.000 0.535 662 Y N 1.891 122.435 120.300 0.407 0.000 2.133 662 Y HA -0.232 4.318 4.550 0.000 0.000 0.287 662 Y C 2.389 178.435 175.900 0.243 0.000 1.134 662 Y CA 2.294 60.601 58.100 0.345 0.000 1.133 662 Y CB -0.833 37.942 38.460 0.525 0.000 0.987 662 Y HN -0.220 nan 8.280 nan 0.000 0.502 663 E N -0.240 120.087 120.200 0.211 0.000 2.171 663 E HA -0.193 4.157 4.350 0.000 0.000 0.197 663 E C 2.020 178.581 176.600 -0.066 0.000 0.997 663 E CA 1.983 58.388 56.400 0.009 0.000 0.810 663 E CB -0.685 29.109 29.700 0.157 0.000 0.738 663 E HN 0.700 nan 8.360 nan 0.000 0.467 664 T N -3.663 110.865 114.554 -0.044 0.000 3.086 664 T HA 0.354 4.704 4.350 0.000 0.000 0.250 664 T C 1.321 175.930 174.700 -0.151 0.000 1.074 664 T CA 0.553 62.588 62.100 -0.109 0.000 0.988 664 T CB 0.466 69.251 68.868 -0.138 0.000 0.988 664 T HN 0.209 nan 8.240 nan 0.000 0.530 665 G N 1.688 110.407 108.800 -0.135 0.000 2.160 665 G HA2 -0.255 3.705 3.960 0.000 0.000 0.251 665 G HA3 -0.255 3.705 3.960 0.000 0.000 0.251 665 G C -0.075 174.760 174.900 -0.108 0.000 1.008 665 G CA 0.116 45.152 45.100 -0.107 0.000 0.724 665 G HN 0.660 nan 8.290 nan 0.000 0.514 666 K N -0.492 119.750 120.400 -0.263 0.000 2.168 666 K HA 0.550 4.870 4.320 0.000 0.000 0.258 666 K C 1.141 177.702 176.600 -0.065 0.000 1.010 666 K CA -0.049 55.995 56.287 -0.405 0.000 0.929 666 K CB 0.887 32.578 32.500 -1.348 0.000 0.998 666 K HN 0.501 nan 8.250 nan 0.000 0.479 667 W N 1.119 122.188 121.300 -0.385 0.000 4.392 667 W HA 0.323 4.983 4.660 0.000 0.000 0.628 667 W C -0.473 175.534 176.519 -0.853 0.000 3.369 667 W CA -0.380 56.444 57.345 -0.869 0.000 1.118 667 W CB -0.756 27.942 29.460 -1.269 0.000 2.216 667 W HN 0.323 nan 8.180 nan 0.000 0.389 668 K N 1.825 121.125 120.400 -1.834 0.000 2.485 668 K HA 0.138 4.458 4.320 0.000 0.000 0.277 668 K C -0.076 176.050 176.600 -0.790 0.000 0.990 668 K CA -0.356 55.113 56.287 -1.364 0.000 0.994 668 K CB 0.466 32.160 32.500 -1.343 0.000 0.906 668 K HN 0.304 nan 8.250 nan 0.000 0.488 669 L N 6.251 127.201 121.223 -0.454 0.000 2.559 669 L HA -0.024 4.316 4.340 0.000 0.000 0.274 669 L C -0.268 176.365 176.870 -0.396 0.000 1.205 669 L CA 1.066 55.650 54.840 -0.426 0.000 0.907 669 L CB -0.674 41.037 42.059 -0.579 0.000 1.153 669 L HN 0.924 nan 8.230 nan 0.000 0.490 670 F N 1.406 121.301 119.950 -0.091 0.000 2.748 670 F HA -0.276 4.251 4.527 0.000 0.000 0.370 670 F C 1.132 176.803 175.800 -0.215 0.000 0.620 670 F CA 0.653 58.588 58.000 -0.108 0.000 1.233 670 F CB -2.448 36.517 39.000 -0.058 0.000 1.708 670 F HN 0.698 nan 8.300 nan 0.000 0.298 671 A N 0.370 123.013 122.820 -0.295 0.000 2.425 671 A HA 0.513 4.833 4.320 0.000 0.000 0.242 671 A C 0.871 178.351 177.584 -0.174 0.000 1.077 671 A CA 0.650 52.441 52.037 -0.410 0.000 0.781 671 A CB 0.352 18.638 19.000 -1.191 0.000 1.020 671 A HN 0.295 nan 8.150 nan 0.000 0.494 672 S N -0.103 115.610 115.700 0.021 0.000 2.585 672 S HA 0.540 5.010 4.470 0.000 0.000 0.273 672 S C 0.578 175.351 174.600 0.288 0.000 1.339 672 S CA 0.845 59.114 58.200 0.115 0.000 1.028 672 S CB 0.125 63.387 63.200 0.104 0.000 0.906 672 S HN 2.488 nan 8.310 nan 0.000 0.528 673 G N 2.944 111.853 108.800 0.182 0.000 2.692 673 G HA2 -0.146 3.814 3.960 0.000 0.000 0.686 673 G HA3 -0.146 3.814 3.960 0.000 0.000 0.686 673 G C -0.933 174.056 174.900 0.147 0.000 1.243 673 G CA -0.706 44.483 45.100 0.148 0.000 0.782 673 G HN 0.764 nan 8.290 nan 0.000 0.625 674 N N 0.006 118.714 118.700 0.014 0.000 2.372 674 N HA 0.531 5.271 4.740 0.000 0.000 0.291 674 N C 1.312 176.762 175.510 -0.100 0.000 1.024 674 N CA -0.346 52.689 53.050 -0.025 0.000 0.873 674 N CB 1.389 39.849 38.487 -0.044 0.000 1.206 674 N HN 0.987 nan 8.380 nan 0.000 0.486 675 I N 0.466 120.968 120.570 -0.114 0.000 3.976 675 I HA 0.403 4.573 4.170 0.000 0.000 0.337 675 I C 1.047 177.120 176.117 -0.075 0.000 1.359 675 I CA -0.294 60.919 61.300 -0.146 0.000 1.098 675 I CB -0.080 37.795 38.000 -0.208 0.000 1.027 675 I HN 0.583 nan 8.210 nan 0.000 0.394 676 G N 2.736 111.490 108.800 -0.076 0.000 2.578 676 G HA2 -0.335 3.625 3.960 0.000 0.000 0.284 676 G HA3 -0.335 3.625 3.960 0.000 0.000 0.284 676 G C -0.060 174.771 174.900 -0.115 0.000 1.283 676 G CA 0.257 45.300 45.100 -0.096 0.000 0.944 676 G HN 0.533 nan 8.290 nan 0.000 0.558 677 K N 1.218 121.514 120.400 -0.174 0.000 2.518 677 K HA 0.410 4.730 4.320 0.000 0.000 0.244 677 K C 1.150 177.831 176.600 0.134 0.000 1.232 677 K CA 0.529 56.636 56.287 -0.302 0.000 1.189 677 K CB 0.270 32.426 32.500 -0.574 0.000 1.737 677 K HN 0.608 nan 8.250 nan 0.000 0.333 678 S N -0.225 115.598 115.700 0.205 0.000 2.589 678 S HA 0.070 4.540 4.470 0.000 0.000 0.235 678 S C 0.686 175.414 174.600 0.213 0.000 1.051 678 S CA -0.375 57.934 58.200 0.182 0.000 0.978 678 S CB 0.493 63.740 63.200 0.077 0.000 0.929 678 S HN 0.262 nan 8.310 nan 0.000 0.523 679 Q N 1.067 121.047 119.800 0.301 0.000 2.563 679 Q HA 0.355 4.695 4.340 0.000 0.000 0.367 679 Q C 1.126 177.217 176.000 0.151 0.000 0.845 679 Q CA 0.193 56.112 55.803 0.194 0.000 1.077 679 Q CB 0.640 29.530 28.738 0.253 0.000 1.409 679 Q HN 0.481 nan 8.270 nan 0.000 0.396 680 G N 1.426 110.335 108.800 0.182 0.000 2.574 680 G HA2 -0.286 3.674 3.960 0.000 0.000 0.220 680 G HA3 -0.286 3.674 3.960 0.000 0.000 0.220 680 G C 0.961 175.666 174.900 -0.326 0.000 1.173 680 G CA 1.090 46.176 45.100 -0.023 0.000 0.772 680 G HN 0.344 nan 8.290 nan 0.000 0.585 681 D N -0.094 120.079 120.400 -0.379 0.000 2.277 681 D HA 0.010 4.650 4.640 0.000 0.000 0.208 681 D C 2.658 178.208 176.300 -1.249 0.000 0.962 681 D CA 0.275 53.755 54.000 -0.866 0.000 0.865 681 D CB -0.016 40.557 40.800 -0.378 0.000 0.939 681 D HN 0.316 nan 8.370 nan 0.000 0.510 682 R N 0.545 120.541 120.500 -0.840 0.000 2.093 682 R HA -0.008 4.332 4.340 0.000 0.000 0.224 682 R C 2.290 178.217 176.300 -0.622 0.000 1.101 682 R CA 0.697 56.219 56.100 -0.964 0.000 0.979 682 R CB -0.018 29.585 30.300 -1.162 0.000 0.877 682 R HN 0.224 nan 8.270 nan 0.000 0.441 683 Q N -0.015 119.653 119.800 -0.220 0.000 2.079 683 Q HA -0.150 4.190 4.340 0.000 0.000 0.200 683 Q C 1.923 177.886 176.000 -0.061 0.000 0.974 683 Q CA 1.475 57.395 55.803 0.194 0.000 0.840 683 Q CB -0.126 28.903 28.738 0.484 0.000 0.898 683 Q HN 0.604 nan 8.270 nan 0.000 0.430 684 W N 0.025 121.085 121.300 -0.400 0.000 2.825 684 W HA 0.009 4.669 4.660 0.000 0.000 0.243 684 W C 0.636 176.846 176.519 -0.514 0.000 1.293 684 W CA 0.232 57.249 57.345 -0.546 0.000 1.403 684 W CB -0.220 28.515 29.460 -1.209 0.000 1.134 684 W HN 0.091 nan 8.180 nan 0.000 0.666 685 L N 1.232 121.953 121.223 -0.836 0.000 2.509 685 L HA 0.019 4.359 4.340 0.000 0.000 0.222 685 L C 2.191 178.456 176.870 -1.009 0.000 1.123 685 L CA 0.942 55.101 54.840 -1.135 0.000 0.856 685 L CB -0.314 40.911 42.059 -1.390 0.000 0.985 685 L HN -0.147 nan 8.230 nan 0.000 0.456 686 T N -1.730 112.380 114.554 -0.740 0.000 3.051 686 T HA -0.049 4.302 4.350 0.000 0.000 0.255 686 T C 0.731 174.746 174.700 -1.141 0.000 1.085 686 T CA -0.117 61.494 62.100 -0.815 0.000 1.109 686 T CB 0.025 68.543 68.868 -0.584 0.000 0.921 686 T HN 0.240 nan 8.240 nan 0.000 0.488 687 E N 2.948 122.508 120.200 -1.066 0.000 2.480 687 E HA 0.012 4.362 4.350 0.000 0.000 0.258 687 E C -2.576 173.714 176.600 -0.517 0.000 0.984 687 E CA -1.675 54.160 56.400 -0.941 0.000 0.930 687 E CB 0.466 30.029 29.700 -0.229 0.000 0.936 687 E HN 0.065 nan 8.360 nan 0.000 0.466 688 P HA -0.101 nan 4.420 nan 0.000 0.261 688 P C -0.272 176.920 177.300 -0.180 0.000 1.173 688 P CA 0.331 63.168 63.100 -0.439 0.000 0.760 688 P CB 0.613 31.863 31.700 -0.751 0.000 0.783 689 E N 1.762 121.911 120.200 -0.084 0.000 2.070 689 E HA -0.241 4.109 4.350 0.000 0.000 0.197 689 E C 1.931 178.562 176.600 0.052 0.000 1.004 689 E CA 2.402 58.805 56.400 0.006 0.000 0.805 689 E CB -0.587 29.208 29.700 0.158 0.000 0.744 689 E HN 0.540 nan 8.360 nan 0.000 0.451 690 S N 0.208 115.973 115.700 0.108 0.000 2.419 690 S HA -0.197 4.273 4.470 0.000 0.000 0.233 690 S C 2.012 176.737 174.600 0.208 0.000 1.016 690 S CA 1.238 59.570 58.200 0.220 0.000 0.974 690 S CB -0.287 63.032 63.200 0.199 0.000 0.786 690 S HN 0.237 nan 8.310 nan 0.000 0.492 691 M N 0.699 120.358 119.600 0.099 0.000 2.279 691 M HA -0.024 4.456 4.480 0.000 0.000 0.264 691 M C 1.461 177.762 176.300 0.002 0.000 1.062 691 M CA 1.157 56.497 55.300 0.067 0.000 1.099 691 M CB -0.247 32.404 32.600 0.085 0.000 1.394 691 M HN 0.271 nan 8.290 nan 0.000 0.426 692 L N -0.281 120.943 121.223 0.001 0.000 2.083 692 L HA -0.110 4.230 4.340 0.000 0.000 0.209 692 L C 2.595 179.408 176.870 -0.095 0.000 1.083 692 L CA 2.067 56.914 54.840 0.012 0.000 0.752 692 L CB -2.342 39.687 42.059 -0.050 0.000 0.899 692 L HN 0.424 nan 8.230 nan 0.000 0.433 693 G N -0.657 108.041 108.800 -0.170 0.000 2.408 693 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 693 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 693 G C 1.507 175.990 174.900 -0.695 0.000 1.150 693 G CA 0.413 45.205 45.100 -0.513 0.000 0.776 693 G HN 0.430 nan 8.290 nan 0.000 0.542 694 E N 0.506 120.421 120.200 -0.475 0.000 2.077 694 E HA -0.126 4.224 4.350 0.000 0.000 0.193 694 E C 2.418 178.825 176.600 -0.321 0.000 0.989 694 E CA 1.141 57.231 56.400 -0.516 0.000 0.800 694 E CB -0.113 29.172 29.700 -0.692 0.000 0.746 694 E HN 0.582 nan 8.360 nan 0.000 0.452 695 E N 0.680 120.766 120.200 -0.190 0.000 2.051 695 E HA -0.180 4.170 4.350 0.000 0.000 0.192 695 E C 2.098 178.728 176.600 0.050 0.000 0.991 695 E CA 0.990 57.372 56.400 -0.029 0.000 0.799 695 E CB -0.146 29.590 29.700 0.060 0.000 0.748 695 E HN 0.227 nan 8.360 nan 0.000 0.449 696 A N 1.060 123.823 122.820 -0.096 0.000 2.015 696 A HA -0.127 4.193 4.320 0.000 0.000 0.219 696 A C 2.059 179.682 177.584 0.066 0.000 1.163 696 A CA 0.724 52.686 52.037 -0.125 0.000 0.646 696 A CB -0.274 18.275 19.000 -0.751 0.000 0.806 696 A HN 0.105 nan 8.150 nan 0.000 0.448 697 L N -0.031 121.213 121.223 0.034 0.000 2.083 697 L HA -0.104 4.236 4.340 0.000 0.000 0.209 697 L C 2.567 179.632 176.870 0.326 0.000 1.083 697 L CA 1.830 56.859 54.840 0.314 0.000 0.752 697 L CB -1.538 40.685 42.059 0.273 0.000 0.899 697 L HN 0.403 nan 8.230 nan 0.000 0.433 698 G N -1.695 107.275 108.800 0.284 0.000 2.448 698 G HA2 -0.140 3.820 3.960 0.000 0.000 0.219 698 G HA3 -0.140 3.820 3.960 0.000 0.000 0.219 698 G C 1.633 176.762 174.900 0.381 0.000 1.127 698 G CA 0.962 46.260 45.100 0.331 0.000 0.766 698 G HN 0.309 nan 8.290 nan 0.000 0.552 699 V N -0.244 119.873 119.914 0.339 0.000 2.255 699 V HA -0.126 3.994 4.120 0.000 0.000 0.243 699 V C 2.205 178.309 176.094 0.016 0.000 1.038 699 V CA 1.601 63.937 62.300 0.059 0.000 1.008 699 V CB -0.799 30.935 31.823 -0.148 0.000 0.645 699 V HN 0.439 nan 8.190 nan 0.000 0.449 700 Y N 0.887 121.298 120.300 0.185 0.000 2.097 700 Y HA -0.216 4.334 4.550 -0.000 0.000 0.282 700 Y C 2.180 178.109 175.900 0.048 0.000 1.152 700 Y CA 1.684 59.886 58.100 0.171 0.000 1.136 700 Y CB -0.480 38.178 38.460 0.331 0.000 0.975 700 Y HN 0.127 nan 8.280 nan 0.000 0.498 701 L N 0.294 121.516 121.223 -0.003 0.000 2.353 701 L HA -0.215 4.125 4.340 0.000 0.000 0.220 701 L C 0.636 177.470 176.870 -0.060 0.000 1.133 701 L CA 1.607 56.344 54.840 -0.172 0.000 0.798 701 L CB -0.502 41.536 42.059 -0.036 0.000 0.922 701 L HN 0.335 nan 8.230 nan 0.000 0.445 702 N N -0.941 117.812 118.700 0.088 0.000 2.234 702 N HA 0.213 4.953 4.740 0.000 0.000 0.227 702 N C 0.919 176.659 175.510 0.384 0.000 1.151 702 N CA 0.566 53.784 53.050 0.280 0.000 0.865 702 N CB 1.279 40.020 38.487 0.422 0.000 1.066 702 N HN 0.182 nan 8.380 nan 0.000 0.515 703 G N -0.291 108.536 108.800 0.045 0.000 2.157 703 G HA2 -0.230 3.730 3.960 0.000 0.000 0.248 703 G HA3 -0.230 3.730 3.960 0.000 0.000 0.248 703 G C 0.473 174.945 174.900 -0.715 0.000 0.979 703 G CA -0.193 44.839 45.100 -0.113 0.000 0.650 703 G HN 0.517 nan 8.290 nan 0.000 0.529 704 G N -0.892 107.284 108.800 -1.041 0.000 2.527 704 G HA2 0.588 4.548 3.960 0.000 0.000 0.248 704 G HA3 0.588 4.548 3.960 0.000 0.000 0.248 704 G C 1.049 175.381 174.900 -0.946 0.000 1.231 704 G CA 0.767 44.713 45.100 -1.923 0.000 0.838 704 G HN 1.537 nan 8.290 nan 0.000 0.570 705 V N -0.956 118.460 119.914 -0.830 0.000 3.392 705 V HA 0.383 4.503 4.120 0.000 0.000 0.294 705 V C -0.093 175.830 176.094 -0.285 0.000 1.561 705 V CA -0.238 61.853 62.300 -0.349 0.000 1.056 705 V CB 0.024 31.750 31.823 -0.162 0.000 0.882 705 V HN 0.397 nan 8.190 nan 0.000 0.440 706 V N 1.409 120.953 119.914 -0.617 0.000 2.555 706 V HA 0.682 4.802 4.120 0.000 0.000 0.302 706 V C -1.098 174.585 176.094 -0.684 0.000 1.038 706 V CA -0.579 61.492 62.300 -0.383 0.000 0.887 706 V CB 1.544 33.223 31.823 -0.240 0.000 0.991 706 V HN 0.397 nan 8.190 nan 0.000 0.434 707 Y N 2.814 123.047 120.300 -0.111 0.000 2.442 707 Y HA 0.689 5.239 4.550 -0.000 0.000 0.344 707 Y C 0.076 175.847 175.900 -0.215 0.000 0.976 707 Y CA -0.662 57.311 58.100 -0.212 0.000 1.040 707 Y CB 2.218 40.657 38.460 -0.034 0.000 1.228 707 Y HN 0.636 nan 8.280 nan 0.000 0.451 708 N N 1.626 120.157 118.700 -0.281 0.000 2.396 708 N HA 0.588 5.328 4.740 0.000 0.000 0.275 708 N C -2.082 173.233 175.510 -0.324 0.000 1.218 708 N CA -0.931 52.078 53.050 -0.069 0.000 0.812 708 N CB 1.685 40.158 38.487 -0.024 0.000 1.592 708 N HN 0.463 nan 8.380 nan 0.000 0.480 709 F N 0.067 120.222 119.950 0.341 0.000 2.601 709 F HA 0.500 5.027 4.527 -0.000 0.000 0.309 709 F C 0.245 176.239 175.800 0.323 0.000 1.089 709 F CA -0.599 57.557 58.000 0.261 0.000 0.940 709 F CB 2.155 41.177 39.000 0.036 0.000 1.273 709 F HN 0.229 nan 8.300 nan 0.000 0.450 710 E N -0.381 120.078 120.200 0.432 0.000 2.392 710 E HA 0.206 4.556 4.350 0.000 0.000 0.269 710 E C -1.380 175.415 176.600 0.325 0.000 0.924 710 E CA -1.098 55.489 56.400 0.313 0.000 0.784 710 E CB 2.009 31.876 29.700 0.279 0.000 1.292 710 E HN 0.491 nan 8.360 nan 0.000 0.447 711 H N 2.205 121.322 119.070 0.079 0.000 2.803 711 H HA 0.077 4.633 4.556 0.000 0.000 0.330 711 H C -1.923 173.357 175.328 -0.080 0.000 1.057 711 H CA -1.644 54.283 56.048 -0.201 0.000 1.458 711 H CB 1.181 30.347 29.762 -0.992 0.000 1.470 711 H HN 0.225 nan 8.280 nan 0.000 0.560 712 P HA -0.135 nan 4.420 nan 0.000 0.218 712 P C 1.095 178.594 177.300 0.332 0.000 1.148 712 P CA 2.024 65.253 63.100 0.215 0.000 0.822 712 P CB 0.077 31.710 31.700 -0.111 0.000 0.784 713 A N -1.654 121.412 122.820 0.410 0.000 1.972 713 A HA -0.225 4.095 4.320 0.000 0.000 0.219 713 A C 2.237 180.068 177.584 0.410 0.000 1.169 713 A CA 1.469 53.721 52.037 0.358 0.000 0.635 713 A CB -1.639 17.556 19.000 0.326 0.000 0.810 713 A HN 0.177 nan 8.150 nan 0.000 0.446 714 Y N 1.253 121.712 120.300 0.266 0.000 2.301 714 Y HA -0.049 4.501 4.550 0.000 0.000 0.295 714 Y C 2.721 178.722 175.900 0.169 0.000 1.119 714 Y CA 1.889 60.113 58.100 0.207 0.000 1.162 714 Y CB -0.803 37.778 38.460 0.201 0.000 1.046 714 Y HN 0.380 nan 8.280 nan 0.000 0.538 715 T N -2.317 112.244 114.554 0.011 0.000 2.985 715 T HA -0.092 4.258 4.350 0.000 0.000 0.266 715 T C 1.359 175.880 174.700 -0.298 0.000 1.076 715 T CA 1.558 63.476 62.100 -0.305 0.000 1.135 715 T CB -0.597 68.080 68.868 -0.319 0.000 0.890 715 T HN 0.377 nan 8.240 nan 0.000 0.480 716 Y N 1.374 121.719 120.300 0.075 0.000 2.576 716 Y HA 0.563 5.113 4.550 -0.000 0.000 0.282 716 Y C 1.671 177.541 175.900 -0.050 0.000 1.139 716 Y CA 0.222 58.293 58.100 -0.049 0.000 1.265 716 Y CB 0.444 38.823 38.460 -0.134 0.000 1.376 716 Y HN 0.611 nan 8.280 nan 0.000 0.511 717 G N -0.184 108.752 108.800 0.227 0.000 2.346 717 G HA2 0.322 4.282 3.960 0.000 0.000 0.294 717 G HA3 0.322 4.282 3.960 0.000 0.000 0.294 717 G C -1.788 173.218 174.900 0.177 0.000 1.294 717 G CA -0.547 44.667 45.100 0.189 0.000 0.962 717 G HN 0.523 nan 8.290 nan 0.000 0.508 718 V N -3.670 116.334 119.914 0.150 0.000 3.078 718 V HA 0.856 4.976 4.120 0.000 0.000 0.311 718 V C 0.458 176.616 176.094 0.106 0.000 1.138 718 V CA -0.241 62.149 62.300 0.149 0.000 1.007 718 V CB 1.731 33.659 31.823 0.175 0.000 1.045 718 V HN 1.647 nan 8.190 nan 0.000 0.432 719 N N 2.299 121.066 118.700 0.111 0.000 2.721 719 N HA -0.218 4.522 4.740 0.000 0.000 0.249 719 N C 0.457 176.006 175.510 0.065 0.000 1.072 719 N CA 1.194 54.297 53.050 0.088 0.000 0.710 719 N CB -1.291 37.239 38.487 0.072 0.000 0.993 719 N HN 1.051 nan 8.380 nan 0.000 0.547 720 N N -2.185 116.550 118.700 0.057 0.000 2.753 720 N HA -0.208 4.532 4.740 0.000 0.000 0.251 720 N C -0.517 174.997 175.510 0.008 0.000 1.097 720 N CA 1.467 54.533 53.050 0.027 0.000 0.786 720 N CB -0.726 37.785 38.487 0.039 0.000 1.137 720 N HN 0.649 nan 8.380 nan 0.000 0.566 721 K N 0.910 121.320 120.400 0.018 0.000 2.203 721 K HA 0.360 4.680 4.320 0.000 0.000 0.251 721 K C 0.047 176.653 176.600 0.010 0.000 0.944 721 K CA -0.606 55.689 56.287 0.013 0.000 0.829 721 K CB 1.660 34.175 32.500 0.025 0.000 1.125 721 K HN 0.073 nan 8.250 nan 0.000 0.430 722 E N 1.438 121.645 120.200 0.012 0.000 2.316 722 E HA 0.029 4.379 4.350 0.000 0.000 0.275 722 E C -0.090 176.572 176.600 0.103 0.000 1.029 722 E CA -0.327 56.100 56.400 0.046 0.000 0.871 722 E CB 0.969 30.761 29.700 0.153 0.000 1.022 722 E HN 0.559 nan 8.360 nan 0.000 0.418 723 S N 2.591 118.394 115.700 0.171 0.000 2.600 723 S HA 0.084 4.554 4.470 0.000 0.000 0.265 723 S C 1.113 175.815 174.600 0.170 0.000 1.325 723 S CA -0.577 57.759 58.200 0.227 0.000 1.002 723 S CB 0.619 64.074 63.200 0.425 0.000 0.921 723 S HN 0.551 nan 8.310 nan 0.000 0.554 724 L N 0.797 122.052 121.223 0.053 0.000 2.141 724 L HA -0.027 4.313 4.340 0.000 0.000 0.209 724 L C 2.511 179.511 176.870 0.218 0.000 1.094 724 L CA 0.845 55.728 54.840 0.072 0.000 0.763 724 L CB -0.513 41.585 42.059 0.065 0.000 0.908 724 L HN 0.740 nan 8.230 nan 0.000 0.437 725 L N -1.105 120.342 121.223 0.373 0.000 2.012 725 L HA -0.288 4.052 4.340 0.000 0.000 0.210 725 L C 2.533 179.367 176.870 -0.061 0.000 1.073 725 L CA 1.575 56.501 54.840 0.144 0.000 0.748 725 L CB -0.234 41.721 42.059 -0.173 0.000 0.891 725 L HN 0.166 nan 8.230 nan 0.000 0.431 726 F N 0.372 120.237 119.950 -0.141 0.000 2.075 726 F HA -0.277 4.250 4.527 -0.000 0.000 0.297 726 F C 2.863 178.586 175.800 -0.129 0.000 1.113 726 F CA 1.942 59.823 58.000 -0.199 0.000 1.218 726 F CB -0.350 38.568 39.000 -0.137 0.000 0.984 726 F HN 0.270 nan 8.300 nan 0.000 0.472 727 S N -0.759 114.957 115.700 0.027 0.000 2.387 727 S HA -0.112 4.358 4.470 0.000 0.000 0.226 727 S C 1.680 176.159 174.600 -0.202 0.000 1.026 727 S CA 1.151 59.321 58.200 -0.051 0.000 0.972 727 S CB -0.438 62.772 63.200 0.017 0.000 0.814 727 S HN 0.405 nan 8.310 nan 0.000 0.477 728 E N 0.607 120.640 120.200 -0.279 0.000 2.340 728 E HA 0.244 4.594 4.350 0.000 0.000 0.194 728 E C 1.894 178.344 176.600 -0.250 0.000 0.996 728 E CA 0.399 56.559 56.400 -0.401 0.000 0.869 728 E CB 0.058 29.171 29.700 -0.978 0.000 0.835 728 E HN 0.523 nan 8.360 nan 0.000 0.493 729 V N 0.196 119.998 119.914 -0.187 0.000 3.001 729 V HA 0.088 4.208 4.120 0.000 0.000 0.228 729 V C 2.172 178.170 176.094 -0.161 0.000 1.204 729 V CA 0.137 62.388 62.300 -0.083 0.000 1.247 729 V CB -0.221 31.602 31.823 0.001 0.000 1.093 729 V HN 0.022 nan 8.190 nan 0.000 0.504 730 I N 0.786 121.114 120.570 -0.403 0.000 2.202 730 I HA -0.229 3.941 4.170 0.000 0.000 0.242 730 I C 2.525 178.351 176.117 -0.484 0.000 1.091 730 I CA 1.975 62.952 61.300 -0.538 0.000 1.368 730 I CB -0.300 37.138 38.000 -0.935 0.000 1.058 730 I HN 0.297 nan 8.210 nan 0.000 0.410 731 K N 0.912 120.848 120.400 -0.773 0.000 2.057 731 K HA -0.198 4.122 4.320 0.000 0.000 0.207 731 K C 2.065 178.570 176.600 -0.159 0.000 1.049 731 K CA 1.355 57.338 56.287 -0.507 0.000 0.931 731 K CB 0.052 32.274 32.500 -0.462 0.000 0.714 731 K HN 0.176 nan 8.250 nan 0.000 0.440 732 E N 0.143 120.262 120.200 -0.135 0.000 2.077 732 E HA -0.195 4.155 4.350 0.000 0.000 0.193 732 E C 1.821 178.433 176.600 0.021 0.000 0.989 732 E CA 1.082 57.455 56.400 -0.044 0.000 0.800 732 E CB -0.298 29.375 29.700 -0.044 0.000 0.746 732 E HN 0.384 nan 8.360 nan 0.000 0.452 733 F N 0.478 120.382 119.950 -0.078 0.000 2.134 733 F HA -0.203 4.324 4.527 0.000 0.000 0.299 733 F C 2.187 177.944 175.800 -0.071 0.000 1.097 733 F CA 1.062 59.024 58.000 -0.063 0.000 1.264 733 F CB -0.259 38.684 39.000 -0.095 0.000 1.001 733 F HN -0.061 nan 8.300 nan 0.000 0.479 734 F N 1.428 121.304 119.950 -0.124 0.000 2.146 734 F HA -0.071 4.456 4.527 0.000 0.000 0.298 734 F C 2.483 178.131 175.800 -0.252 0.000 1.096 734 F CA 1.553 59.413 58.000 -0.233 0.000 1.275 734 F CB -0.596 38.334 39.000 -0.117 0.000 1.008 734 F HN -0.172 nan 8.300 nan 0.000 0.480 735 R N -1.377 119.028 120.500 -0.158 0.000 2.091 735 R HA -0.261 4.079 4.340 0.000 0.000 0.238 735 R C 2.187 178.318 176.300 -0.281 0.000 1.136 735 R CA 2.019 57.982 56.100 -0.228 0.000 0.959 735 R CB -1.085 29.154 30.300 -0.101 0.000 0.856 735 R HN 0.398 nan 8.270 nan 0.000 0.437 736 Y N 1.241 121.336 120.300 -0.341 0.000 2.114 736 Y HA -0.287 4.264 4.550 0.000 0.000 0.282 736 Y C 2.228 177.886 175.900 -0.403 0.000 1.165 736 Y CA 1.947 59.852 58.100 -0.324 0.000 1.148 736 Y CB -0.188 38.027 38.460 -0.408 0.000 0.972 736 Y HN -0.028 nan 8.280 nan 0.000 0.504 737 V N -1.609 117.966 119.914 -0.566 0.000 2.809 737 V HA -0.164 3.956 4.120 0.000 0.000 0.256 737 V C 1.924 177.763 176.094 -0.425 0.000 1.080 737 V CA 1.617 63.618 62.300 -0.499 0.000 1.102 737 V CB -0.843 30.693 31.823 -0.479 0.000 0.705 737 V HN 0.461 nan 8.190 nan 0.000 0.475 738 I N 1.460 121.651 120.570 -0.632 0.000 2.202 738 I HA -0.071 4.099 4.170 0.000 0.000 0.242 738 I C 2.911 178.745 176.117 -0.471 0.000 1.091 738 I CA 1.693 62.596 61.300 -0.662 0.000 1.368 738 I CB -0.613 36.863 38.000 -0.873 0.000 1.058 738 I HN 0.356 nan 8.210 nan 0.000 0.410 739 A N -0.429 122.115 122.820 -0.461 0.000 2.014 739 A HA -0.104 4.216 4.320 0.000 0.000 0.218 739 A C 0.448 177.609 177.584 -0.705 0.000 1.163 739 A CA 1.186 52.912 52.037 -0.519 0.000 0.652 739 A CB -0.644 18.055 19.000 -0.501 0.000 0.808 739 A HN 0.519 nan 8.150 nan 0.000 0.449 740 H N -0.846 117.953 119.070 -0.452 0.000 2.675 740 H HA 0.384 4.940 4.556 0.000 0.000 0.258 740 H C -2.914 172.380 175.328 -0.057 0.000 1.271 740 H CA -2.129 53.746 56.048 -0.288 0.000 1.462 740 H CB 0.288 29.774 29.762 -0.460 0.000 1.467 740 H HN 0.143 nan 8.280 nan 0.000 0.501 741 P HA 0.011 nan 4.420 nan 0.000 0.266 741 P C 0.108 177.495 177.300 0.146 0.000 1.195 741 P CA 0.008 63.149 63.100 0.069 0.000 0.768 741 P CB 0.694 32.395 31.700 0.002 0.000 0.838 742 A N 6.050 128.945 122.820 0.127 0.000 2.536 742 A HA 0.236 4.556 4.320 0.000 0.000 0.234 742 A C -1.861 175.660 177.584 -0.105 0.000 1.076 742 A CA -0.734 51.178 52.037 -0.209 0.000 0.769 742 A CB -1.386 17.500 19.000 -0.190 0.000 1.020 742 A HN 0.445 nan 8.150 nan 0.000 0.508 743 P HA 0.105 nan 4.420 nan 0.000 0.268 743 P C 0.142 177.538 177.300 0.161 0.000 1.205 743 P CA 0.122 63.233 63.100 0.017 0.000 0.771 743 P CB 0.506 32.213 31.700 0.013 0.000 0.858 744 S N 2.013 117.814 115.700 0.169 0.000 2.600 744 S HA 0.086 4.556 4.470 0.000 0.000 0.265 744 S C 1.392 176.149 174.600 0.261 0.000 1.325 744 S CA -0.446 57.894 58.200 0.233 0.000 1.002 744 S CB 0.782 64.067 63.200 0.142 0.000 0.921 744 S HN 0.498 nan 8.310 nan 0.000 0.554 745 K N 1.126 121.635 120.400 0.182 0.000 2.074 745 K HA -0.223 4.097 4.320 0.000 0.000 0.209 745 K C 2.307 178.826 176.600 -0.134 0.000 1.048 745 K CA 1.877 57.988 56.287 -0.293 0.000 0.926 745 K CB -0.404 31.761 32.500 -0.559 0.000 0.713 745 K HN 0.886 nan 8.250 nan 0.000 0.444 746 E N 1.066 121.246 120.200 -0.033 0.000 2.049 746 E HA -0.316 4.035 4.350 0.000 0.000 0.198 746 E C 1.992 178.600 176.600 0.013 0.000 1.007 746 E CA 1.793 58.186 56.400 -0.010 0.000 0.809 746 E CB -0.279 29.432 29.700 0.019 0.000 0.749 746 E HN 0.278 nan 8.360 nan 0.000 0.450 747 K N 0.844 121.272 120.400 0.047 0.000 2.025 747 K HA -0.075 4.245 4.320 0.000 0.000 0.207 747 K C 2.289 178.933 176.600 0.074 0.000 1.049 747 K CA 1.340 57.662 56.287 0.059 0.000 0.933 747 K CB -0.080 32.462 32.500 0.070 0.000 0.714 747 K HN 0.067 nan 8.250 nan 0.000 0.438 748 V N 1.357 121.338 119.914 0.111 0.000 2.332 748 V HA -0.245 3.875 4.120 0.000 0.000 0.248 748 V C 2.302 178.462 176.094 0.110 0.000 1.055 748 V CA 1.471 63.862 62.300 0.152 0.000 1.038 748 V CB -0.504 31.500 31.823 0.301 0.000 0.651 748 V HN 0.338 nan 8.190 nan 0.000 0.450 749 L N 0.110 121.363 121.223 0.050 0.000 2.046 749 L HA -0.157 4.183 4.340 0.000 0.000 0.208 749 L C 2.440 179.338 176.870 0.046 0.000 1.077 749 L CA 1.840 56.702 54.840 0.037 0.000 0.747 749 L CB -1.019 41.019 42.059 -0.034 0.000 0.896 749 L HN 0.421 nan 8.230 nan 0.000 0.432 750 E N -0.732 119.489 120.200 0.035 0.000 2.085 750 E HA -0.241 4.109 4.350 0.000 0.000 0.194 750 E C 1.556 178.182 176.600 0.043 0.000 0.994 750 E CA 1.464 57.882 56.400 0.030 0.000 0.801 750 E CB -0.091 29.624 29.700 0.025 0.000 0.743 750 E HN 0.491 nan 8.360 nan 0.000 0.453 751 D N 0.090 120.530 120.400 0.066 0.000 2.317 751 D HA -0.028 4.612 4.640 0.000 0.000 0.211 751 D C 0.135 176.514 176.300 0.131 0.000 0.966 751 D CA 0.612 54.664 54.000 0.086 0.000 0.876 751 D CB -0.070 40.790 40.800 0.101 0.000 0.927 751 D HN -0.013 nan 8.370 nan 0.000 0.519 752 T N 1.385 116.024 114.554 0.142 0.000 2.834 752 T HA 0.090 4.440 4.350 0.000 0.000 0.298 752 T C 1.320 176.099 174.700 0.132 0.000 0.966 752 T CA -0.149 62.074 62.100 0.206 0.000 1.141 752 T CB 1.426 70.425 68.868 0.219 0.000 0.905 752 T HN -0.119 nan 8.240 nan 0.000 0.535 753 K N 1.876 122.337 120.400 0.101 0.000 2.313 753 K HA 0.237 4.557 4.320 0.000 0.000 0.197 753 K C 0.308 176.951 176.600 0.072 0.000 1.061 753 K CA 0.393 56.612 56.287 -0.115 0.000 0.980 753 K CB 0.642 32.739 32.500 -0.672 0.000 0.888 753 K HN 0.364 nan 8.250 nan 0.000 0.502 754 V N 1.683 121.768 119.914 0.285 0.000 2.588 754 V HA 0.405 4.525 4.120 0.000 0.000 0.304 754 V C -1.294 175.037 176.094 0.394 0.000 1.042 754 V CA -0.944 61.591 62.300 0.391 0.000 0.877 754 V CB 1.946 34.086 31.823 0.527 0.000 0.996 754 V HN 0.056 nan 8.190 nan 0.000 0.425 755 F N 5.103 125.185 119.950 0.219 0.000 2.499 755 F HA 0.651 5.178 4.527 0.000 0.000 0.333 755 F C -0.188 175.698 175.800 0.143 0.000 1.138 755 F CA -0.599 57.490 58.000 0.149 0.000 0.945 755 F CB 1.139 40.196 39.000 0.095 0.000 1.181 755 F HN 0.350 nan 8.300 nan 0.000 0.435 756 I N 5.207 125.828 120.570 0.085 0.000 2.395 756 I HA 0.141 4.311 4.170 0.000 0.000 0.289 756 I C -0.742 175.447 176.117 0.120 0.000 1.023 756 I CA -0.446 60.868 61.300 0.023 0.000 1.350 756 I CB 1.065 38.847 38.000 -0.364 0.000 1.409 756 I HN 0.585 nan 8.210 nan 0.000 0.507 757 H N 4.906 124.009 119.070 0.055 0.000 2.638 757 H HA 0.715 5.271 4.556 0.000 0.000 0.317 757 H C -0.320 174.962 175.328 -0.077 0.000 1.006 757 H CA -0.005 56.058 56.048 0.026 0.000 1.222 757 H CB 0.970 30.772 29.762 0.066 0.000 1.419 757 H HN 0.798 nan 8.280 nan 0.000 0.489 758 G N 3.300 111.760 108.800 -0.566 0.000 2.356 758 G HA2 0.069 4.029 3.960 0.000 0.000 0.300 758 G HA3 0.069 4.029 3.960 0.000 0.000 0.300 758 G C -1.787 172.880 174.900 -0.387 0.000 1.331 758 G CA -0.982 43.838 45.100 -0.467 0.000 0.905 758 G HN 0.509 nan 8.290 nan 0.000 0.587 759 D N 0.350 120.589 120.400 -0.269 0.000 2.359 759 D HA 0.383 5.023 4.640 0.000 0.000 0.230 759 D C 0.668 176.870 176.300 -0.162 0.000 1.118 759 D CA -0.341 53.574 54.000 -0.142 0.000 0.844 759 D CB 1.075 41.828 40.800 -0.079 0.000 1.059 759 D HN 0.307 nan 8.370 nan 0.000 0.493 760 Y N 1.461 121.681 120.300 -0.133 0.000 2.241 760 Y HA -0.278 4.272 4.550 -0.000 0.000 0.286 760 Y C 2.632 178.453 175.900 -0.131 0.000 1.166 760 Y CA 1.374 59.309 58.100 -0.275 0.000 1.203 760 Y CB -0.598 37.603 38.460 -0.432 0.000 0.977 760 Y HN 0.375 nan 8.280 nan 0.000 0.529 761 S N -0.249 115.503 115.700 0.087 0.000 2.440 761 S HA -0.185 4.285 4.470 0.000 0.000 0.238 761 S C 1.558 176.173 174.600 0.025 0.000 1.010 761 S CA 1.457 59.683 58.200 0.043 0.000 0.972 761 S CB -0.416 62.799 63.200 0.025 0.000 0.774 761 S HN 0.462 nan 8.310 nan 0.000 0.501 762 N N 1.167 119.875 118.700 0.014 0.000 2.422 762 N HA 0.113 4.853 4.740 0.000 0.000 0.181 762 N C 0.296 175.827 175.510 0.034 0.000 1.080 762 N CA 0.528 53.585 53.050 0.013 0.000 0.893 762 N CB 0.092 38.577 38.487 -0.004 0.000 0.973 762 N HN 0.382 nan 8.380 nan 0.000 0.456 763 K N 0.010 120.446 120.400 0.060 0.000 2.861 763 K HA 0.306 4.626 4.320 0.000 0.000 0.210 763 K C 0.536 177.213 176.600 0.129 0.000 1.112 763 K CA -0.313 56.047 56.287 0.121 0.000 1.076 763 K CB 0.539 33.181 32.500 0.236 0.000 0.853 763 K HN 0.149 nan 8.250 nan 0.000 0.463 764 G N 1.489 110.329 108.800 0.067 0.000 2.157 764 G HA2 -0.367 3.593 3.960 0.000 0.000 0.248 764 G HA3 -0.367 3.593 3.960 0.000 0.000 0.248 764 G C 0.578 175.492 174.900 0.023 0.000 0.979 764 G CA 0.389 45.513 45.100 0.039 0.000 0.650 764 G HN 0.387 nan 8.290 nan 0.000 0.529 765 N N -0.814 117.901 118.700 0.025 0.000 1.156 765 N HA -0.282 4.458 4.740 0.000 0.000 0.125 765 N C 2.007 177.459 175.510 -0.096 0.000 0.726 765 N CA 3.396 56.426 53.050 -0.034 0.000 0.887 765 N CB -1.441 37.029 38.487 -0.028 0.000 1.163 765 N HN 1.332 nan 8.380 nan 0.000 0.564 766 G N -0.020 108.722 108.800 -0.097 0.000 2.499 766 G HA2 -0.260 3.700 3.960 0.000 0.000 0.221 766 G HA3 -0.260 3.700 3.960 0.000 0.000 0.221 766 G C 1.499 176.392 174.900 -0.011 0.000 1.109 766 G CA 1.714 46.770 45.100 -0.075 0.000 0.749 766 G HN 0.687 nan 8.290 nan 0.000 0.568 767 K N -0.541 119.852 120.400 -0.012 0.000 2.209 767 K HA -0.015 4.305 4.320 0.000 0.000 0.204 767 K C 1.940 178.531 176.600 -0.015 0.000 1.048 767 K CA 0.679 56.963 56.287 -0.006 0.000 0.940 767 K CB -0.305 32.189 32.500 -0.011 0.000 0.729 767 K HN 0.358 nan 8.250 nan 0.000 0.451 768 F N 0.335 120.150 119.950 -0.226 0.000 2.147 768 F HA -0.246 4.281 4.527 0.000 0.000 0.301 768 F C 1.255 176.768 175.800 -0.478 0.000 1.084 768 F CA 1.513 59.273 58.000 -0.401 0.000 1.268 768 F CB 0.065 38.704 39.000 -0.602 0.000 1.009 768 F HN -0.070 nan 8.300 nan 0.000 0.486 769 F N -0.717 119.297 119.950 0.106 0.000 2.721 769 F HA 0.210 4.737 4.527 0.000 0.000 0.301 769 F C 0.562 176.369 175.800 0.010 0.000 1.096 769 F CA -0.354 57.682 58.000 0.061 0.000 1.308 769 F CB -0.585 38.468 39.000 0.088 0.000 1.086 769 F HN -0.427 nan 8.300 nan 0.000 0.587 770 V N 1.764 121.752 119.914 0.123 0.000 2.540 770 V HA -0.059 4.061 4.120 0.000 0.000 0.297 770 V C 0.625 176.744 176.094 0.043 0.000 1.024 770 V CA 0.321 62.659 62.300 0.064 0.000 1.105 770 V CB -0.507 31.329 31.823 0.022 0.000 0.938 770 V HN 0.621 nan 8.190 nan 0.000 0.482 771 N N 1.392 120.123 118.700 0.052 0.000 2.828 771 N HA -0.185 4.555 4.740 0.000 0.000 0.248 771 N C 0.475 176.031 175.510 0.075 0.000 1.044 771 N CA 0.742 53.820 53.050 0.047 0.000 0.851 771 N CB -0.829 37.673 38.487 0.024 0.000 1.136 771 N HN 0.498 nan 8.380 nan 0.000 0.572 772 V N -0.014 119.977 119.914 0.128 0.000 2.635 772 V HA 0.095 4.215 4.120 0.000 0.000 0.233 772 V C 1.426 177.711 176.094 0.318 0.000 1.097 772 V CA 1.754 64.175 62.300 0.202 0.000 1.134 772 V CB -0.019 31.925 31.823 0.202 0.000 0.841 772 V HN 0.570 nan 8.190 nan 0.000 0.496 773 N N 0.165 119.055 118.700 0.318 0.000 2.143 773 N HA 0.062 4.802 4.740 0.000 0.000 0.229 773 N C 0.032 175.689 175.510 0.245 0.000 1.294 773 N CA 0.478 53.697 53.050 0.281 0.000 0.883 773 N CB 0.205 38.870 38.487 0.298 0.000 1.148 773 N HN 0.557 nan 8.380 nan 0.000 0.511 774 T N -2.254 112.393 114.554 0.155 0.000 2.887 774 T HA 0.355 4.705 4.350 0.000 0.000 0.288 774 T C 0.165 174.854 174.700 -0.017 0.000 1.021 774 T CA -0.628 61.489 62.100 0.027 0.000 1.000 774 T CB 2.109 70.967 68.868 -0.017 0.000 1.034 774 T HN 0.042 nan 8.240 nan 0.000 0.467 775 D N 0.908 121.269 120.400 -0.065 0.000 2.350 775 D HA 0.044 4.684 4.640 0.000 0.000 0.213 775 D C 0.675 176.996 176.300 0.034 0.000 1.031 775 D CA -0.104 53.888 54.000 -0.014 0.000 0.861 775 D CB 0.252 41.072 40.800 0.033 0.000 0.926 775 D HN 0.876 nan 8.370 nan 0.000 0.520 776 R N -1.749 118.761 120.500 0.016 0.000 2.741 776 R HA 0.230 4.570 4.340 0.000 0.000 0.276 776 R C 0.078 176.373 176.300 -0.008 0.000 1.028 776 R CA -0.777 55.330 56.100 0.012 0.000 0.865 776 R CB 0.381 30.693 30.300 0.020 0.000 1.268 776 R HN -0.187 nan 8.270 nan 0.000 0.475 777 E N 0.400 120.592 120.200 -0.013 0.000 2.106 777 E HA -0.102 4.248 4.350 0.000 0.000 0.192 777 E C -0.069 176.506 176.600 -0.042 0.000 0.984 777 E CA 1.131 57.516 56.400 -0.025 0.000 0.806 777 E CB 0.269 29.955 29.700 -0.023 0.000 0.750 777 E HN 0.494 nan 8.360 nan 0.000 0.458 778 Q N 0.732 120.509 119.800 -0.039 0.000 2.771 778 Q HA 0.182 4.522 4.340 0.000 0.000 0.239 778 Q C -1.014 174.959 176.000 -0.045 0.000 1.231 778 Q CA -0.135 55.640 55.803 -0.046 0.000 1.056 778 Q CB 1.456 30.165 28.738 -0.048 0.000 1.284 778 Q HN -0.076 nan 8.270 nan 0.000 0.558 779 T N -0.019 114.496 114.554 -0.065 0.000 2.932 779 T HA 0.415 4.765 4.350 0.000 0.000 0.318 779 T C -2.490 172.126 174.700 -0.140 0.000 1.265 779 T CA -1.632 60.428 62.100 -0.067 0.000 1.036 779 T CB 1.627 70.467 68.868 -0.046 0.000 1.209 779 T HN 0.111 nan 8.240 nan 0.000 0.484 780 P HA 0.349 nan 4.420 nan 0.000 0.266 780 P C -0.271 176.849 177.300 -0.300 0.000 1.381 780 P CA -0.118 62.856 63.100 -0.211 0.000 0.940 780 P CB 0.205 31.851 31.700 -0.091 0.000 1.435 781 L N -0.734 120.322 121.223 -0.278 0.000 2.304 781 L HA 0.514 4.854 4.340 0.000 0.000 0.268 781 L C -0.092 176.532 176.870 -0.411 0.000 1.010 781 L CA -1.423 53.281 54.840 -0.226 0.000 0.813 781 L CB 0.854 42.919 42.059 0.010 0.000 1.315 781 L HN -0.199 nan 8.230 nan 0.000 0.445 782 Y N -0.113 120.250 120.300 0.104 0.000 2.487 782 Y HA 0.327 4.877 4.550 0.000 0.000 0.337 782 Y C 0.884 176.852 175.900 0.113 0.000 1.076 782 Y CA -0.877 57.256 58.100 0.055 0.000 1.115 782 Y CB 1.876 40.373 38.460 0.061 0.000 1.235 782 Y HN 0.552 nan 8.280 nan 0.000 0.468 783 M N -0.648 119.001 119.600 0.082 0.000 2.492 783 M HA 0.294 4.774 4.480 0.000 0.000 0.255 783 M C -0.170 176.161 176.300 0.051 0.000 1.139 783 M CA 0.772 55.828 55.300 -0.407 0.000 1.096 783 M CB 0.879 32.958 32.600 -0.867 0.000 1.360 783 M HN 0.543 nan 8.290 nan 0.000 0.480 784 T N -0.440 114.245 114.554 0.220 0.000 2.923 784 T HA 0.589 4.939 4.350 0.000 0.000 0.311 784 T C 0.269 174.969 174.700 0.001 0.000 1.183 784 T CA -0.227 61.930 62.100 0.094 0.000 1.020 784 T CB 1.875 70.699 68.868 -0.073 0.000 1.165 784 T HN 0.261 nan 8.240 nan 0.000 0.482 785 G N 1.921 110.509 108.800 -0.353 0.000 3.189 785 G HA2 0.098 4.058 3.960 0.000 0.000 0.225 785 G HA3 0.098 4.058 3.960 0.000 0.000 0.225 785 G C 1.206 175.971 174.900 -0.226 0.000 1.159 785 G CA 0.024 44.905 45.100 -0.364 0.000 0.763 785 G HN 0.762 nan 8.290 nan 0.000 0.549 786 R N -0.228 120.090 120.500 -0.304 0.000 2.096 786 R HA -0.175 4.165 4.340 0.000 0.000 0.240 786 R C 1.034 177.028 176.300 -0.510 0.000 1.139 786 R CA 1.588 57.424 56.100 -0.440 0.000 0.952 786 R CB -0.214 29.622 30.300 -0.773 0.000 0.854 786 R HN 0.463 nan 8.270 nan 0.000 0.436 787 Y N 1.434 121.544 120.300 -0.318 0.000 2.493 787 Y HA 0.139 4.689 4.550 -0.000 0.000 0.275 787 Y C 0.854 176.427 175.900 -0.545 0.000 1.183 787 Y CA -0.276 57.355 58.100 -0.782 0.000 1.258 787 Y CB -1.018 37.042 38.460 -0.667 0.000 1.108 787 Y HN 0.267 nan 8.280 nan 0.000 0.521 788 N N -0.224 118.343 118.700 -0.222 0.000 1.075 788 N HA -0.310 4.430 4.740 0.000 0.000 0.133 788 N C -0.337 174.993 175.510 -0.300 0.000 0.564 788 N CA 1.357 54.306 53.050 -0.169 0.000 0.891 788 N CB -1.037 37.410 38.487 -0.068 0.000 1.364 788 N HN 0.071 nan 8.380 nan 0.000 0.547 789 V N 1.019 120.772 119.914 -0.268 0.000 2.357 789 V HA 0.417 4.537 4.120 0.000 0.000 0.284 789 V C 0.368 176.318 176.094 -0.239 0.000 1.018 789 V CA -0.560 61.521 62.300 -0.366 0.000 0.841 789 V CB 0.877 32.525 31.823 -0.293 0.000 0.991 789 V HN 0.349 nan 8.190 nan 0.000 0.437 790 I N 9.303 129.718 120.570 -0.258 0.000 2.517 790 I HA 0.187 4.357 4.170 0.000 0.000 0.285 790 I C -1.823 174.197 176.117 -0.162 0.000 1.106 790 I CA -1.112 60.126 61.300 -0.103 0.000 1.402 790 I CB 0.967 39.003 38.000 0.060 0.000 1.399 790 I HN 0.446 nan 8.210 nan 0.000 0.535 791 P HA 0.386 nan 4.420 nan 0.000 0.278 791 P C -1.146 175.707 177.300 -0.745 0.000 1.238 791 P CA -0.361 62.446 63.100 -0.489 0.000 0.794 791 P CB 1.624 32.988 31.700 -0.559 0.000 0.955 792 A N 2.845 125.310 122.820 -0.591 0.000 2.556 792 A HA 0.847 5.167 4.320 0.000 0.000 0.294 792 A C -0.571 176.957 177.584 -0.094 0.000 1.091 792 A CA -0.843 50.933 52.037 -0.434 0.000 0.704 792 A CB 1.212 19.998 19.000 -0.357 0.000 1.300 792 A HN 0.599 nan 8.150 nan 0.000 0.406 793 I N -1.770 118.849 120.570 0.081 0.000 2.785 793 I HA 0.710 4.880 4.170 0.000 0.000 0.302 793 I C -2.971 173.029 176.117 -0.196 0.000 1.069 793 I CA -2.970 58.308 61.300 -0.037 0.000 1.045 793 I CB 2.232 40.212 38.000 -0.033 0.000 1.236 793 I HN 0.240 nan 8.210 nan 0.000 0.429 794 P HA 0.078 nan 4.420 nan 0.000 0.269 794 P C 0.874 177.913 177.300 -0.435 0.000 1.217 794 P CA 0.130 62.941 63.100 -0.481 0.000 0.783 794 P CB 0.693 32.083 31.700 -0.517 0.000 0.898 795 G N 0.815 109.356 108.800 -0.431 0.000 2.443 795 G HA2 -0.203 3.757 3.960 0.000 0.000 0.219 795 G HA3 -0.203 3.757 3.960 0.000 0.000 0.219 795 G C 1.487 176.299 174.900 -0.147 0.000 1.131 795 G CA 0.371 45.169 45.100 -0.504 0.000 0.775 795 G HN 0.475 nan 8.290 nan 0.000 0.547 796 V N 0.460 120.321 119.914 -0.088 0.000 2.720 796 V HA 0.126 4.246 4.120 0.000 0.000 0.256 796 V C 1.300 177.418 176.094 0.041 0.000 1.082 796 V CA 0.670 62.974 62.300 0.007 0.000 1.101 796 V CB -0.249 31.594 31.823 0.032 0.000 0.693 796 V HN 0.222 nan 8.190 nan 0.000 0.479 797 L N 0.914 122.140 121.223 0.005 0.000 2.375 797 L HA 0.345 4.685 4.340 0.000 0.000 0.271 797 L C 0.395 177.344 176.870 0.132 0.000 1.107 797 L CA -0.158 54.677 54.840 -0.008 0.000 0.806 797 L CB 0.834 42.722 42.059 -0.284 0.000 1.146 797 L HN 0.073 nan 8.230 nan 0.000 0.447 798 K N 0.657 121.087 120.400 0.050 0.000 2.087 798 K HA 0.373 4.693 4.320 0.000 0.000 0.255 798 K C -0.143 176.403 176.600 -0.090 0.000 0.988 798 K CA -0.475 55.793 56.287 -0.033 0.000 0.915 798 K CB 1.302 33.786 32.500 -0.026 0.000 1.043 798 K HN 0.618 nan 8.250 nan 0.000 0.457 799 T N -0.622 113.807 114.554 -0.210 0.000 3.327 799 T HA 0.179 4.529 4.350 0.000 0.000 0.373 799 T C -0.446 174.137 174.700 -0.194 0.000 1.589 799 T CA -0.887 61.074 62.100 -0.230 0.000 1.497 799 T CB -0.138 68.535 68.868 -0.325 0.000 1.032 799 T HN 0.587 nan 8.240 nan 0.000 0.640 814 Q N 6.556 126.428 119.800 0.119 0.000 2.314 814 Q HA 0.523 4.863 4.340 0.000 0.000 0.257 814 Q C -0.403 175.724 176.000 0.212 0.000 0.975 814 Q CA -0.325 55.571 55.803 0.155 0.000 0.933 814 Q CB 2.001 30.874 28.738 0.226 0.000 1.195 814 Q HN 0.559 nan 8.270 nan 0.000 0.426 815 I N 3.391 124.046 120.570 0.142 0.000 2.322 815 I HA 0.127 4.297 4.170 0.000 0.000 0.292 815 I C 0.318 176.544 176.117 0.182 0.000 1.060 815 I CA -0.082 61.317 61.300 0.166 0.000 1.309 815 I CB 0.256 38.265 38.000 0.014 0.000 1.415 815 I HN 0.112 nan 8.210 nan 0.000 0.492 816 K N 6.376 126.946 120.400 0.284 0.000 2.292 816 K HA 0.383 4.703 4.320 0.000 0.000 0.257 816 K C -0.440 176.355 176.600 0.326 0.000 0.940 816 K CA -0.859 55.589 56.287 0.268 0.000 0.811 816 K CB 2.036 34.732 32.500 0.327 0.000 1.120 816 K HN 0.389 nan 8.250 nan 0.000 0.428 817 E N 2.532 122.866 120.200 0.223 0.000 2.392 817 E HA 0.011 4.361 4.350 0.000 0.000 0.264 817 E C 1.150 177.915 176.600 0.274 0.000 1.024 817 E CA -0.026 56.503 56.400 0.215 0.000 0.903 817 E CB 1.122 30.907 29.700 0.143 0.000 0.963 817 E HN 0.564 nan 8.360 nan 0.000 0.432 818 I N 2.170 122.825 120.570 0.142 0.000 2.530 818 I HA -0.275 3.895 4.170 0.000 0.000 0.257 818 I C 1.661 177.926 176.117 0.246 0.000 1.179 818 I CA 1.457 62.830 61.300 0.122 0.000 1.440 818 I CB 0.136 38.013 38.000 -0.205 0.000 1.087 818 I HN 0.481 nan 8.210 nan 0.000 0.440 819 T N -1.902 112.738 114.554 0.142 0.000 3.148 819 T HA 0.091 4.441 4.350 0.000 0.000 0.253 819 T C 0.928 175.668 174.700 0.068 0.000 1.134 819 T CA 0.240 62.397 62.100 0.095 0.000 1.051 819 T CB -0.677 68.219 68.868 0.047 0.000 0.959 819 T HN 0.419 nan 8.240 nan 0.000 0.525 820 S N 2.036 117.777 115.700 0.067 0.000 2.584 820 S HA 0.219 4.689 4.470 0.000 0.000 0.270 820 S C -1.725 172.786 174.600 -0.148 0.000 1.346 820 S CA -1.105 57.047 58.200 -0.080 0.000 1.018 820 S CB 0.852 63.950 63.200 -0.170 0.000 0.899 820 S HN -0.009 nan 8.310 nan 0.000 0.542 821 P HA -0.091 nan 4.420 nan 0.000 0.216 821 P C 0.989 178.156 177.300 -0.223 0.000 1.150 821 P CA 1.178 64.186 63.100 -0.153 0.000 0.837 821 P CB -0.043 31.576 31.700 -0.135 0.000 0.786 822 E N -1.724 118.215 120.200 -0.434 0.000 2.209 822 E HA -0.141 4.209 4.350 0.000 0.000 0.196 822 E C 0.919 177.267 176.600 -0.420 0.000 0.993 822 E CA 1.042 57.104 56.400 -0.563 0.000 0.819 822 E CB -0.656 28.344 29.700 -1.167 0.000 0.745 822 E HN 0.342 nan 8.360 nan 0.000 0.477 823 F N -0.657 119.226 119.950 -0.111 0.000 2.664 823 F HA 0.183 4.710 4.527 -0.000 0.000 0.303 823 F C 1.815 177.538 175.800 -0.128 0.000 1.092 823 F CA -0.016 57.928 58.000 -0.093 0.000 1.305 823 F CB -0.302 38.760 39.000 0.103 0.000 1.054 823 F HN -0.066 nan 8.300 nan 0.000 0.565 824 S N -0.912 114.802 115.700 0.024 0.000 2.447 824 S HA -0.002 4.468 4.470 0.000 0.000 0.233 824 S C 0.850 175.423 174.600 -0.045 0.000 1.006 824 S CA 0.614 58.812 58.200 -0.002 0.000 0.957 824 S CB -0.522 62.664 63.200 -0.023 0.000 0.773 824 S HN 0.286 nan 8.310 nan 0.000 0.507 825 S N -1.539 114.112 115.700 -0.081 0.000 2.625 825 S HA 0.483 4.953 4.470 0.000 0.000 0.271 825 S C 0.508 175.021 174.600 -0.145 0.000 1.161 825 S CA -0.232 57.906 58.200 -0.103 0.000 0.820 825 S CB 0.831 63.993 63.200 -0.063 0.000 1.137 825 S HN -0.012 nan 8.310 nan 0.000 0.470 826 T N 1.651 116.124 114.554 -0.136 0.000 2.652 826 T HA -0.128 4.222 4.350 0.000 0.000 0.267 826 T C 1.728 176.384 174.700 -0.073 0.000 1.039 826 T CA 1.885 63.908 62.100 -0.127 0.000 1.153 826 T CB -0.466 68.352 68.868 -0.083 0.000 0.863 826 T HN 0.561 nan 8.240 nan 0.000 0.428 827 Q N 0.770 120.543 119.800 -0.044 0.000 2.050 827 Q HA 0.056 4.396 4.340 0.000 0.000 0.202 827 Q C 2.733 178.727 176.000 -0.010 0.000 0.980 827 Q CA 1.620 57.413 55.803 -0.017 0.000 0.840 827 Q CB -1.013 27.718 28.738 -0.012 0.000 0.898 827 Q HN 0.576 nan 8.270 nan 0.000 0.424 828 A N 1.295 124.099 122.820 -0.025 0.000 1.883 828 A HA -0.253 4.067 4.320 0.000 0.000 0.217 828 A C 2.202 179.798 177.584 0.021 0.000 1.186 828 A CA 1.788 53.814 52.037 -0.018 0.000 0.624 828 A CB -0.532 18.438 19.000 -0.051 0.000 0.822 828 A HN 0.314 nan 8.150 nan 0.000 0.444 829 R N -0.414 120.091 120.500 0.008 0.000 2.083 829 R HA -0.152 4.188 4.340 0.000 0.000 0.237 829 R C 2.334 178.676 176.300 0.070 0.000 1.137 829 R CA 1.925 58.076 56.100 0.084 0.000 0.951 829 R CB -0.309 29.941 30.300 -0.083 0.000 0.851 829 R HN 0.520 nan 8.270 nan 0.000 0.434 830 K N 0.504 120.914 120.400 0.016 0.000 2.025 830 K HA -0.160 4.160 4.320 0.000 0.000 0.207 830 K C 2.076 178.716 176.600 0.067 0.000 1.049 830 K CA 1.494 57.799 56.287 0.029 0.000 0.933 830 K CB -0.023 32.516 32.500 0.066 0.000 0.714 830 K HN 0.192 nan 8.250 nan 0.000 0.438 831 E N -0.128 120.112 120.200 0.068 0.000 2.049 831 E HA -0.260 4.090 4.350 0.000 0.000 0.198 831 E C 1.875 178.532 176.600 0.096 0.000 1.007 831 E CA 1.808 58.251 56.400 0.072 0.000 0.809 831 E CB -0.225 29.508 29.700 0.055 0.000 0.749 831 E HN 0.313 nan 8.360 nan 0.000 0.450 832 Y N 0.990 121.286 120.300 -0.006 0.000 2.145 832 Y HA -0.175 4.375 4.550 0.000 0.000 0.286 832 Y C 1.840 177.775 175.900 0.059 0.000 1.145 832 Y CA 1.440 59.536 58.100 -0.007 0.000 1.148 832 Y CB -0.240 38.175 38.460 -0.076 0.000 0.981 832 Y HN -0.038 nan 8.280 nan 0.000 0.507 833 L N 0.198 121.376 121.223 -0.075 0.000 2.093 833 L HA -0.223 4.117 4.340 0.000 0.000 0.208 833 L C 2.001 178.953 176.870 0.136 0.000 1.085 833 L CA 1.260 56.056 54.840 -0.073 0.000 0.755 833 L CB -0.654 41.212 42.059 -0.322 0.000 0.904 833 L HN 0.222 nan 8.230 nan 0.000 0.435 834 N N 0.270 119.054 118.700 0.141 0.000 2.289 834 N HA -0.157 4.583 4.740 0.000 0.000 0.184 834 N C 1.730 177.292 175.510 0.087 0.000 1.016 834 N CA 1.009 54.172 53.050 0.187 0.000 0.872 834 N CB -0.107 38.467 38.487 0.145 0.000 0.973 834 N HN 0.197 nan 8.380 nan 0.000 0.433 835 K N 0.246 120.647 120.400 0.003 0.000 2.155 835 K HA 0.131 4.451 4.320 0.000 0.000 0.203 835 K C 1.788 178.339 176.600 -0.081 0.000 1.052 835 K CA 0.553 56.816 56.287 -0.038 0.000 0.948 835 K CB -0.018 32.447 32.500 -0.058 0.000 0.728 835 K HN 0.161 nan 8.250 nan 0.000 0.448 836 L N -1.254 119.882 121.223 -0.146 0.000 2.408 836 L HA 0.116 4.456 4.340 0.000 0.000 0.215 836 L C -0.213 176.451 176.870 -0.345 0.000 1.081 836 L CA 0.080 54.756 54.840 -0.273 0.000 0.840 836 L CB 0.286 42.087 42.059 -0.430 0.000 1.002 836 L HN 0.062 nan 8.230 nan 0.000 0.468 837 Y N 1.253 121.581 120.300 0.047 0.000 2.388 837 Y HA 0.336 4.886 4.550 -0.000 0.000 0.328 837 Y C -2.129 173.809 175.900 0.062 0.000 0.963 837 Y CA -3.042 55.115 58.100 0.095 0.000 1.240 837 Y CB 0.615 39.222 38.460 0.245 0.000 1.118 837 Y HN -0.121 nan 8.280 nan 0.000 0.484 838 P HA 0.055 nan 4.420 nan 0.000 0.274 838 P C -0.205 177.129 177.300 0.055 0.000 1.231 838 P CA -0.491 62.653 63.100 0.073 0.000 0.790 838 P CB 1.191 32.917 31.700 0.043 0.000 0.951 839 M N 3.548 123.152 119.600 0.008 0.000 2.269 839 M HA -0.028 4.452 4.480 0.000 0.000 0.350 839 M C 0.822 177.117 176.300 -0.009 0.000 1.429 839 M CA 0.369 55.633 55.300 -0.059 0.000 1.063 839 M CB -0.020 32.524 32.600 -0.094 0.000 1.841 839 M HN 0.321 nan 8.290 nan 0.000 0.455 840 N N 4.699 123.425 118.700 0.043 0.000 2.197 840 N HA 0.091 4.831 4.740 0.000 0.000 0.228 840 N C -1.177 174.537 175.510 0.341 0.000 1.212 840 N CA -0.144 53.026 53.050 0.200 0.000 0.883 840 N CB 0.202 38.840 38.487 0.253 0.000 1.107 840 N HN 0.714 nan 8.380 nan 0.000 0.519 841 Y N -1.841 118.442 120.300 -0.027 0.000 2.725 841 Y HA 0.675 5.225 4.550 0.000 0.000 0.333 841 Y C -1.494 174.297 175.900 -0.182 0.000 1.242 841 Y CA -1.257 56.718 58.100 -0.208 0.000 1.059 841 Y CB 0.756 38.916 38.460 -0.500 0.000 1.306 841 Y HN -0.156 nan 8.280 nan 0.000 0.454 842 E N 0.640 120.755 120.200 -0.140 0.000 2.244 842 E HA 0.662 5.012 4.350 0.000 0.000 0.266 842 E C -0.802 175.748 176.600 -0.084 0.000 0.914 842 E CA -0.888 55.404 56.400 -0.180 0.000 0.794 842 E CB 2.153 31.782 29.700 -0.119 0.000 1.210 842 E HN 1.219 nan 8.360 nan 0.000 0.414 843 G N 1.858 110.597 108.800 -0.101 0.000 2.640 843 G HA2 -0.129 3.831 3.960 0.000 0.000 0.686 843 G HA3 -0.129 3.831 3.960 0.000 0.000 0.686 843 G C -1.313 173.611 174.900 0.040 0.000 1.229 843 G CA -0.970 44.118 45.100 -0.020 0.000 0.796 843 G HN 0.582 nan 8.290 nan 0.000 0.654 844 D N 0.561 120.999 120.400 0.064 0.000 2.517 844 D HA 0.592 5.232 4.640 0.000 0.000 0.220 844 D C 0.329 176.764 176.300 0.225 0.000 1.158 844 D CA 0.227 54.320 54.000 0.155 0.000 0.992 844 D CB -0.241 40.632 40.800 0.121 0.000 1.058 844 D HN 0.733 nan 8.370 nan 0.000 0.516 845 I N 2.056 122.831 120.570 0.342 0.000 2.897 845 I HA 0.265 4.435 4.170 0.000 0.000 0.299 845 I C -1.585 174.771 176.117 0.399 0.000 1.527 845 I CA -1.160 60.334 61.300 0.323 0.000 0.979 845 I CB 1.428 39.471 38.000 0.072 0.000 1.360 845 I HN 0.012 nan 8.210 nan 0.000 0.495 846 F N 6.265 126.364 119.950 0.249 0.000 2.438 846 F HA 0.748 5.275 4.527 -0.000 0.000 0.356 846 F C -0.143 175.529 175.800 -0.212 0.000 1.099 846 F CA 0.053 58.043 58.000 -0.017 0.000 1.185 846 F CB 0.838 39.571 39.000 -0.445 0.000 1.115 846 F HN 0.427 nan 8.300 nan 0.000 0.526 847 A N 6.308 128.408 122.820 -1.200 0.000 2.520 847 A HA 0.604 4.924 4.320 0.000 0.000 0.298 847 A C -1.499 175.558 177.584 -0.879 0.000 1.051 847 A CA -0.661 50.745 52.037 -1.052 0.000 0.690 847 A CB 1.688 19.863 19.000 -1.377 0.000 1.281 847 A HN 0.764 nan 8.150 nan 0.000 0.402 848 Q N 1.046 120.692 119.800 -0.256 0.000 2.345 848 Q HA 0.506 4.846 4.340 0.000 0.000 0.275 848 Q C -1.433 174.526 176.000 -0.068 0.000 1.063 848 Q CA -0.620 55.115 55.803 -0.114 0.000 0.819 848 Q CB 2.057 30.741 28.738 -0.089 0.000 1.356 848 Q HN 0.712 nan 8.270 nan 0.000 0.418 849 K N 3.884 123.972 120.400 -0.520 0.000 2.182 849 K HA 0.561 4.881 4.320 0.000 0.000 0.262 849 K C -1.450 174.980 176.600 -0.282 0.000 0.957 849 K CA -0.499 55.306 56.287 -0.803 0.000 0.842 849 K CB 0.927 32.406 32.500 -1.703 0.000 1.099 849 K HN 0.617 nan 8.250 nan 0.000 0.438 850 L N 4.555 125.743 121.223 -0.059 0.000 2.406 850 L HA 0.188 4.528 4.340 0.000 0.000 0.272 850 L C -0.069 176.838 176.870 0.062 0.000 0.980 850 L CA -0.478 54.384 54.840 0.037 0.000 0.831 850 L CB 1.733 43.882 42.059 0.150 0.000 1.253 850 L HN 1.044 nan 8.230 nan 0.000 0.406 851 D N 1.889 122.302 120.400 0.021 0.000 3.910 851 D HA -0.392 4.248 4.640 0.000 0.000 0.153 851 D C 0.367 176.694 176.300 0.045 0.000 0.802 851 D CA 2.065 56.090 54.000 0.043 0.000 1.009 851 D CB -0.379 40.471 40.800 0.082 0.000 0.453 851 D HN 0.663 nan 8.370 nan 0.000 0.422 852 N N 0.035 118.799 118.700 0.107 0.000 2.314 852 N HA 0.188 4.928 4.740 0.000 0.000 0.200 852 N C -0.405 175.268 175.510 0.271 0.000 1.135 852 N CA -0.131 53.026 53.050 0.178 0.000 0.835 852 N CB 0.156 38.730 38.487 0.145 0.000 0.989 852 N HN 0.192 nan 8.380 nan 0.000 0.478 853 R N -0.196 120.406 120.500 0.170 0.000 2.494 853 R HA 0.288 4.628 4.340 0.000 0.000 0.305 853 R C -1.397 174.931 176.300 0.047 0.000 0.959 853 R CA -0.595 55.600 56.100 0.158 0.000 0.864 853 R CB 1.402 31.739 30.300 0.062 0.000 1.159 853 R HN 0.142 nan 8.270 nan 0.000 0.446 854 W N 3.307 124.689 121.300 0.137 0.000 2.349 854 W HA 0.369 5.029 4.660 0.000 0.000 0.309 854 W C -0.701 175.853 176.519 0.059 0.000 1.083 854 W CA -0.385 57.005 57.345 0.074 0.000 1.224 854 W CB 0.951 30.367 29.460 -0.074 0.000 1.256 854 W HN 0.417 nan 8.180 nan 0.000 0.461 855 F N 3.827 124.042 119.950 0.441 0.000 2.415 855 F HA 0.587 5.114 4.527 -0.000 0.000 0.348 855 F C 0.021 176.070 175.800 0.415 0.000 1.119 855 F CA -0.918 57.330 58.000 0.414 0.000 1.069 855 F CB 0.952 40.174 39.000 0.370 0.000 1.124 855 F HN -0.190 nan 8.300 nan 0.000 0.472 856 V N 4.038 124.338 119.914 0.644 0.000 2.760 856 V HA 0.535 4.655 4.120 0.000 0.000 0.309 856 V C -1.189 175.400 176.094 0.824 0.000 1.077 856 V CA -1.018 61.585 62.300 0.506 0.000 0.910 856 V CB 1.858 33.834 31.823 0.256 0.000 1.008 856 V HN 0.611 nan 8.190 nan 0.000 0.424 857 Y N 1.380 122.112 120.300 0.721 0.000 2.597 857 Y HA 0.618 5.168 4.550 -0.000 0.000 0.340 857 Y C -0.727 175.510 175.900 0.562 0.000 1.097 857 Y CA -1.766 56.758 58.100 0.706 0.000 1.037 857 Y CB 1.348 40.137 38.460 0.548 0.000 1.305 857 Y HN 0.553 nan 8.280 nan 0.000 0.463 858 N N 1.705 120.885 118.700 0.799 0.000 2.458 858 N HA 0.017 4.757 4.740 0.000 0.000 0.270 858 N C -0.188 175.592 175.510 0.450 0.000 1.102 858 N CA -0.227 53.090 53.050 0.445 0.000 0.967 858 N CB 0.539 39.197 38.487 0.285 0.000 1.078 858 N HN 0.897 nan 8.380 nan 0.000 0.471 859 Y N 1.959 122.518 120.300 0.431 0.000 2.466 859 Y HA 0.389 4.939 4.550 -0.000 0.000 0.272 859 Y C 0.171 176.185 175.900 0.191 0.000 1.169 859 Y CA -0.651 57.678 58.100 0.382 0.000 1.285 859 Y CB 0.012 38.726 38.460 0.424 0.000 1.078 859 Y HN 0.088 nan 8.280 nan 0.000 0.523 860 K N 1.248 121.644 120.400 -0.006 0.000 2.401 860 K HA 0.112 4.432 4.320 0.000 0.000 0.278 860 K C 0.800 177.467 176.600 0.110 0.000 1.018 860 K CA 0.115 56.423 56.287 0.035 0.000 0.981 860 K CB 2.290 34.754 32.500 -0.059 0.000 0.933 860 K HN 0.199 nan 8.250 nan 0.000 0.477 861 V N 1.786 121.813 119.914 0.188 0.000 2.403 861 V HA -0.055 4.065 4.120 0.000 0.000 0.239 861 V C 1.254 177.592 176.094 0.408 0.000 1.041 861 V CA 1.180 63.646 62.300 0.277 0.000 1.051 861 V CB -0.201 31.716 31.823 0.158 0.000 0.704 861 V HN 0.839 nan 8.190 nan 0.000 0.472 862 N N 0.214 119.074 118.700 0.267 0.000 2.466 862 N HA 0.164 4.904 4.740 0.000 0.000 0.272 862 N C -0.966 174.809 175.510 0.442 0.000 1.455 862 N CA -0.028 53.203 53.050 0.301 0.000 0.875 862 N CB 0.513 38.988 38.487 -0.020 0.000 1.372 862 N HN 0.375 nan 8.380 nan 0.000 0.492 863 E N 0.272 120.717 120.200 0.409 0.000 2.246 863 E HA 0.206 4.556 4.350 0.000 0.000 0.266 863 E C -0.986 175.552 176.600 -0.103 0.000 0.880 863 E CA -0.706 55.783 56.400 0.148 0.000 0.762 863 E CB 1.154 30.883 29.700 0.047 0.000 1.180 863 E HN 0.021 nan 8.360 nan 0.000 0.416 864 N N 2.465 120.816 118.700 -0.581 0.000 3.124 864 N HA 0.157 4.897 4.740 0.000 0.000 0.284 864 N C -1.552 173.732 175.510 -0.377 0.000 1.209 864 N CA -0.048 52.472 53.050 -0.883 0.000 1.149 864 N CB 0.114 37.777 38.487 -1.373 0.000 1.434 864 N HN 0.207 nan 8.380 nan 0.000 0.529 865 V N 2.694 122.474 119.914 -0.224 0.000 2.487 865 V HA 0.321 4.441 4.120 0.000 0.000 0.298 865 V C 0.327 176.361 176.094 -0.100 0.000 1.028 865 V CA -1.008 61.209 62.300 -0.138 0.000 0.860 865 V CB 1.781 33.538 31.823 -0.111 0.000 0.991 865 V HN 0.291 nan 8.190 nan 0.000 0.427 866 K N 3.412 123.773 120.400 -0.065 0.000 2.202 866 K HA 0.512 4.832 4.320 0.000 0.000 0.264 866 K C -0.453 176.133 176.600 -0.024 0.000 1.010 866 K CA -0.326 55.951 56.287 -0.016 0.000 0.940 866 K CB 0.780 33.281 32.500 0.002 0.000 0.983 866 K HN 0.634 nan 8.250 nan 0.000 0.475 867 Q N 0.335 120.140 119.800 0.009 0.000 2.423 867 Q HA 0.363 4.703 4.340 0.000 0.000 0.278 867 Q C -1.078 174.910 176.000 -0.020 0.000 1.097 867 Q CA -0.874 54.918 55.803 -0.018 0.000 0.809 867 Q CB 2.592 31.302 28.738 -0.046 0.000 1.391 867 Q HN 0.748 nan 8.270 nan 0.000 0.428 868 T N -2.144 112.381 114.554 -0.047 0.000 2.909 868 T HA 0.888 5.238 4.350 0.000 0.000 0.299 868 T C -0.336 174.300 174.700 -0.106 0.000 1.073 868 T CA -0.752 61.295 62.100 -0.089 0.000 0.999 868 T CB 1.944 70.775 68.868 -0.062 0.000 1.098 868 T HN 0.702 nan 8.240 nan 0.000 0.477 869 G N 0.704 109.396 108.800 -0.180 0.000 2.690 869 G HA2 0.632 4.592 3.960 0.000 0.000 0.291 869 G HA3 0.632 4.592 3.960 0.000 0.000 0.291 869 G C -1.892 172.864 174.900 -0.240 0.000 1.403 869 G CA -1.005 43.988 45.100 -0.178 0.000 0.864 869 G HN 0.819 nan 8.290 nan 0.000 0.480 870 K N 1.053 121.322 120.400 -0.218 0.000 2.463 870 K HA 0.576 4.896 4.320 0.000 0.000 0.255 870 K C -1.247 175.130 176.600 -0.372 0.000 0.942 870 K CA -0.708 55.427 56.287 -0.255 0.000 0.814 870 K CB 1.145 33.550 32.500 -0.158 0.000 1.122 870 K HN 0.226 nan 8.250 nan 0.000 0.425 871 L N 3.300 124.199 121.223 -0.540 0.000 2.354 871 L HA 0.555 4.895 4.340 0.000 0.000 0.269 871 L C -0.383 176.172 176.870 -0.524 0.000 1.005 871 L CA -0.762 53.530 54.840 -0.913 0.000 0.819 871 L CB 1.539 42.660 42.059 -1.563 0.000 1.311 871 L HN 0.646 nan 8.230 nan 0.000 0.423 872 K N 1.748 121.945 120.400 -0.337 0.000 2.345 872 K HA 0.487 4.807 4.320 0.000 0.000 0.255 872 K C -0.189 176.433 176.600 0.037 0.000 0.934 872 K CA -0.425 55.836 56.287 -0.043 0.000 0.801 872 K CB 2.364 34.891 32.500 0.044 0.000 1.137 872 K HN 0.232 nan 8.250 nan 0.000 0.424 873 F N 1.012 121.110 119.950 0.247 0.000 2.304 873 F HA 0.113 4.640 4.527 0.000 0.000 0.267 873 F C 1.607 177.503 175.800 0.161 0.000 1.062 873 F CA 0.581 58.726 58.000 0.241 0.000 1.112 873 F CB -0.128 39.001 39.000 0.216 0.000 1.118 873 F HN 0.523 nan 8.300 nan 0.000 0.575 874 N N -1.267 117.634 118.700 0.335 0.000 2.269 874 N HA 0.139 4.879 4.740 0.000 0.000 0.236 874 N C 0.930 176.525 175.510 0.142 0.000 1.101 874 N CA 0.752 53.920 53.050 0.196 0.000 1.155 874 N CB -0.054 38.526 38.487 0.154 0.000 1.526 874 N HN 0.035 nan 8.380 nan 0.000 0.582 875 S N -0.165 115.604 115.700 0.115 0.000 4.158 875 S HA -0.272 4.198 4.470 0.000 0.000 0.538 875 S C 0.045 174.731 174.600 0.144 0.000 1.794 875 S CA 1.492 59.764 58.200 0.120 0.000 4.172 875 S CB -1.447 61.817 63.200 0.108 0.000 0.768 875 S HN 0.407 nan 8.310 nan 0.000 0.455 876 L N 3.909 125.257 121.223 0.208 0.000 2.513 876 L HA 0.324 4.664 4.340 0.000 0.000 0.272 876 L C 0.271 177.282 176.870 0.234 0.000 1.187 876 L CA 0.904 55.878 54.840 0.224 0.000 0.895 876 L CB 0.097 42.329 42.059 0.289 0.000 1.147 876 L HN 0.492 nan 8.230 nan 0.000 0.483 877 E N 6.428 126.703 120.200 0.125 0.000 2.171 877 E HA 0.411 4.761 4.350 0.000 0.000 0.271 877 E C -1.335 175.281 176.600 0.027 0.000 0.916 877 E CA -0.750 55.684 56.400 0.057 0.000 0.774 877 E CB 1.388 31.095 29.700 0.013 0.000 1.128 877 E HN 0.757 nan 8.360 nan 0.000 0.403 878 M N 5.096 124.675 119.600 -0.035 0.000 2.197 878 M HA 0.396 4.876 4.480 0.000 0.000 0.301 878 M C -1.657 174.517 176.300 -0.210 0.000 0.987 878 M CA -0.548 54.698 55.300 -0.090 0.000 0.921 878 M CB 1.345 33.916 32.600 -0.047 0.000 1.569 878 M HN 0.419 nan 8.290 nan 0.000 0.431 879 N N 3.550 122.148 118.700 -0.171 0.000 2.443 879 N HA 0.635 5.375 4.740 0.000 0.000 0.295 879 N C -1.121 174.258 175.510 -0.219 0.000 1.076 879 N CA -0.343 52.591 53.050 -0.194 0.000 0.919 879 N CB 2.477 40.892 38.487 -0.119 0.000 1.176 879 N HN 0.555 nan 8.380 nan 0.000 0.487 880 V N -1.247 118.500 119.914 -0.279 0.000 2.962 880 V HA 0.604 4.724 4.120 0.000 0.000 0.313 880 V C -0.539 175.448 176.094 -0.179 0.000 1.099 880 V CA -0.841 61.305 62.300 -0.257 0.000 0.971 880 V CB 2.236 33.745 31.823 -0.523 0.000 1.028 880 V HN 0.726 nan 8.190 nan 0.000 0.430 881 E N 2.747 122.949 120.200 0.003 0.000 2.241 881 E HA 0.547 4.897 4.350 0.000 0.000 0.263 881 E C -2.225 174.592 176.600 0.361 0.000 0.882 881 E CA -0.605 55.844 56.400 0.082 0.000 0.769 881 E CB 1.663 31.405 29.700 0.071 0.000 1.185 881 E HN 0.631 nan 8.360 nan 0.000 0.415 882 F N 2.234 122.217 119.950 0.054 0.000 2.495 882 F HA 0.364 4.891 4.527 -0.000 0.000 0.327 882 F C 0.744 176.570 175.800 0.044 0.000 1.103 882 F CA -1.233 56.815 58.000 0.080 0.000 0.949 882 F CB 1.640 40.716 39.000 0.127 0.000 1.142 882 F HN 0.452 nan 8.300 nan 0.000 0.457 883 E N 3.501 123.813 120.200 0.187 0.000 2.391 883 E HA 0.183 4.533 4.350 0.000 0.000 0.255 883 E C -2.265 174.384 176.600 0.082 0.000 1.187 883 E CA -1.501 54.956 56.400 0.095 0.000 0.941 883 E CB 0.250 29.995 29.700 0.075 0.000 1.010 883 E HN 0.189 nan 8.360 nan 0.000 0.458 884 P HA -0.062 nan 4.420 nan 0.000 0.268 884 P C -1.209 175.998 177.300 -0.154 0.000 1.208 884 P CA 0.567 63.561 63.100 -0.177 0.000 0.777 884 P CB 0.143 31.667 31.700 -0.293 0.000 0.875 885 H N -2.005 117.162 119.070 0.162 0.000 2.819 885 H HA -0.099 4.457 4.556 0.000 0.000 0.323 885 H C -0.734 174.642 175.328 0.081 0.000 1.243 885 H CA 0.451 56.566 56.048 0.111 0.000 1.163 885 H CB -2.664 27.141 29.762 0.073 0.000 1.493 885 H HN 0.268 nan 8.280 nan 0.000 0.434 886 T N 0.972 115.612 114.554 0.144 0.000 2.991 886 T HA 0.483 4.833 4.350 0.000 0.000 0.303 886 T C -0.637 174.125 174.700 0.104 0.000 1.015 886 T CA -0.929 61.136 62.100 -0.059 0.000 1.007 886 T CB 1.210 69.886 68.868 -0.320 0.000 1.034 886 T HN 0.398 nan 8.240 nan 0.000 0.446 887 Y N 0.156 120.462 120.300 0.010 0.000 2.536 887 Y HA 0.940 5.490 4.550 -0.000 0.000 0.347 887 Y C -0.070 175.898 175.900 0.113 0.000 1.000 887 Y CA -1.356 56.903 58.100 0.264 0.000 1.051 887 Y CB 1.592 40.264 38.460 0.353 0.000 1.259 887 Y HN 0.821 nan 8.280 nan 0.000 0.468 888 G N 1.837 110.929 108.800 0.486 0.000 2.659 888 G HA2 0.661 4.621 3.960 0.000 0.000 0.296 888 G HA3 0.661 4.621 3.960 0.000 0.000 0.296 888 G C -1.984 172.872 174.900 -0.074 0.000 1.369 888 G CA -1.186 43.938 45.100 0.040 0.000 0.937 888 G HN 0.758 nan 8.290 nan 0.000 0.485 889 I N 0.568 120.808 120.570 -0.550 0.000 2.410 889 I HA 0.393 4.563 4.170 0.000 0.000 0.286 889 I C -1.241 174.447 176.117 -0.715 0.000 1.009 889 I CA -0.540 60.386 61.300 -0.623 0.000 1.111 889 I CB 1.777 39.324 38.000 -0.754 0.000 1.262 889 I HN 0.214 nan 8.210 nan 0.000 0.443 890 F N 4.370 124.287 119.950 -0.054 0.000 2.403 890 F HA 0.401 4.928 4.527 0.000 0.000 0.355 890 F C 0.356 176.254 175.800 0.163 0.000 1.119 890 F CA -0.591 57.472 58.000 0.105 0.000 1.007 890 F CB 1.373 40.570 39.000 0.329 0.000 1.194 890 F HN 0.437 nan 8.300 nan 0.000 0.443 891 E N 3.272 123.542 120.200 0.116 0.000 2.129 891 E HA 0.370 4.720 4.350 0.000 0.000 0.268 891 E C -0.516 176.034 176.600 -0.084 0.000 0.900 891 E CA -1.190 55.251 56.400 0.067 0.000 0.755 891 E CB 0.929 30.637 29.700 0.014 0.000 1.117 891 E HN 0.481 nan 8.360 nan 0.000 0.410 892 R N 5.074 125.461 120.500 -0.189 0.000 2.370 892 R HA 0.217 4.557 4.340 0.000 0.000 0.309 892 R C -0.282 175.935 176.300 -0.139 0.000 1.059 892 R CA 0.093 55.988 56.100 -0.342 0.000 0.981 892 R CB -0.040 30.025 30.300 -0.392 0.000 0.972 892 R HN 0.574 nan 8.270 nan 0.000 0.437 893 I N 0.963 121.436 120.570 -0.161 0.000 2.982 893 I HA 0.435 4.605 4.170 0.000 0.000 0.312 893 I C 1.101 177.119 176.117 -0.165 0.000 1.041 893 I CA -0.647 60.577 61.300 -0.127 0.000 1.053 893 I CB 2.089 40.023 38.000 -0.110 0.000 1.248 893 I HN 0.724 nan 8.210 nan 0.000 0.471 894 S N 1.854 117.467 115.700 -0.145 0.000 2.374 894 S HA -0.255 4.215 4.470 0.000 0.000 0.227 894 S C 1.112 175.578 174.600 -0.224 0.000 1.037 894 S CA 1.852 59.961 58.200 -0.151 0.000 1.024 894 S CB -0.980 62.145 63.200 -0.124 0.000 0.861 894 S HN 0.929 nan 8.310 nan 0.000 0.456 895 N N 1.541 120.053 118.700 -0.314 0.000 2.273 895 N HA 0.484 5.224 4.740 0.000 0.000 0.231 895 N C 0.658 175.812 175.510 -0.593 0.000 1.134 895 N CA 0.299 53.098 53.050 -0.419 0.000 0.856 895 N CB 0.457 38.643 38.487 -0.502 0.000 1.068 895 N HN 0.648 nan 8.380 nan 0.000 0.510 896 G N -0.367 108.036 108.800 -0.661 0.000 2.451 896 G HA2 0.233 4.193 3.960 0.000 0.000 0.083 896 G HA3 0.233 4.193 3.960 0.000 0.000 0.083 896 G C -2.190 172.437 174.900 -0.456 0.000 1.107 896 G CA -0.426 44.019 45.100 -1.092 0.000 1.117 896 G HN 0.294 nan 8.290 nan 0.000 0.454 897 L N 0.344 121.478 121.223 -0.149 0.000 2.505 897 L HA 0.820 5.160 4.340 0.000 0.000 0.266 897 L C -0.775 176.101 176.870 0.009 0.000 0.954 897 L CA -0.690 54.145 54.840 -0.009 0.000 0.852 897 L CB 2.049 44.228 42.059 0.201 0.000 1.282 897 L HN 0.747 nan 8.230 nan 0.000 0.403 898 K N 3.489 123.859 120.400 -0.051 0.000 2.183 898 K HA 0.756 5.076 4.320 0.000 0.000 0.274 898 K C -1.642 174.825 176.600 -0.222 0.000 1.009 898 K CA -0.324 55.898 56.287 -0.108 0.000 0.888 898 K CB 1.430 33.890 32.500 -0.067 0.000 1.078 898 K HN 0.380 nan 8.250 nan 0.000 0.459 899 V N 5.155 124.789 119.914 -0.466 0.000 2.540 899 V HA 0.447 4.567 4.120 0.000 0.000 0.302 899 V C -0.744 174.972 176.094 -0.630 0.000 1.035 899 V CA -0.971 60.924 62.300 -0.675 0.000 0.873 899 V CB 1.832 33.042 31.823 -1.022 0.000 0.992 899 V HN 0.833 nan 8.190 nan 0.000 0.428 900 N N 3.882 122.243 118.700 -0.566 0.000 2.399 900 N HA 0.620 5.360 4.740 0.000 0.000 0.280 900 N C -1.393 173.845 175.510 -0.454 0.000 1.008 900 N CA -0.432 52.363 53.050 -0.425 0.000 0.894 900 N CB 2.880 41.161 38.487 -0.342 0.000 1.273 900 N HN 0.499 nan 8.380 nan 0.000 0.486 901 L N 2.573 123.578 121.223 -0.363 0.000 2.381 901 L HA 0.582 4.922 4.340 0.000 0.000 0.268 901 L C -1.010 175.615 176.870 -0.409 0.000 0.997 901 L CA -0.474 54.147 54.840 -0.366 0.000 0.818 901 L CB 1.789 43.711 42.059 -0.230 0.000 1.310 901 L HN 0.422 nan 8.230 nan 0.000 0.416 902 N N 2.667 120.994 118.700 -0.620 0.000 2.500 902 N HA 0.361 5.101 4.740 0.000 0.000 0.291 902 N C -1.299 173.928 175.510 -0.471 0.000 1.092 902 N CA -0.229 52.454 53.050 -0.612 0.000 0.890 902 N CB 1.292 39.231 38.487 -0.913 0.000 1.466 902 N HN 0.776 nan 8.380 nan 0.000 0.507 903 N N 3.272 121.864 118.700 -0.179 0.000 2.377 903 N HA 0.053 4.793 4.740 0.000 0.000 0.259 903 N C -0.626 174.934 175.510 0.083 0.000 1.332 903 N CA -0.417 52.600 53.050 -0.054 0.000 0.877 903 N CB -0.604 37.835 38.487 -0.080 0.000 1.299 903 N HN 0.233 nan 8.380 nan 0.000 0.501 904 F N 2.618 122.544 119.950 -0.040 0.000 2.557 904 F HA 0.257 4.784 4.527 0.000 0.000 0.384 904 F C 0.466 176.298 175.800 0.053 0.000 1.057 904 F CA -0.062 57.952 58.000 0.023 0.000 1.169 904 F CB 0.376 39.389 39.000 0.020 0.000 1.070 904 F HN 0.162 nan 8.300 nan 0.000 0.554 905 R N 4.823 125.049 120.500 -0.457 0.000 2.605 905 R HA 0.211 4.551 4.340 0.000 0.000 0.291 905 R C -0.793 175.269 176.300 -0.398 0.000 1.226 905 R CA -0.363 55.502 56.100 -0.391 0.000 0.981 905 R CB 0.812 31.022 30.300 -0.149 0.000 1.215 905 R HN 0.787 nan 8.270 nan 0.000 0.428 906 T N 0.403 114.683 114.554 -0.457 0.000 2.788 906 T HA 0.188 4.538 4.350 0.000 0.000 0.287 906 T C 0.321 174.945 174.700 -0.126 0.000 1.007 906 T CA -0.672 61.296 62.100 -0.219 0.000 1.005 906 T CB 1.021 69.828 68.868 -0.101 0.000 1.012 906 T HN 0.435 nan 8.240 nan 0.000 0.530 907 N N 0.845 119.511 118.700 -0.056 0.000 2.408 907 N HA 0.201 4.941 4.740 0.000 0.000 0.257 907 N C 0.310 175.799 175.510 -0.034 0.000 1.064 907 N CA -0.577 52.448 53.050 -0.042 0.000 0.952 907 N CB 0.782 39.269 38.487 -0.000 0.000 1.093 907 N HN 0.487 nan 8.380 nan 0.000 0.490 908 K N 2.246 122.593 120.400 -0.088 0.000 2.372 908 K HA 0.087 4.407 4.320 0.000 0.000 0.200 908 K C 0.047 176.624 176.600 -0.038 0.000 1.022 908 K CA -0.098 56.115 56.287 -0.124 0.000 1.125 908 K CB 0.539 32.891 32.500 -0.246 0.000 0.855 908 K HN 0.512 nan 8.250 nan 0.000 0.524 909 D N 1.127 121.534 120.400 0.012 0.000 2.182 909 D HA -0.146 4.494 4.640 0.000 0.000 0.201 909 D C 1.822 178.149 176.300 0.046 0.000 0.986 909 D CA 1.474 55.518 54.000 0.072 0.000 0.847 909 D CB 0.011 40.832 40.800 0.036 0.000 0.942 909 D HN 0.204 nan 8.370 nan 0.000 0.467 910 S N 0.185 115.877 115.700 -0.013 0.000 2.400 910 S HA -0.133 4.337 4.470 0.000 0.000 0.232 910 S C 2.149 176.644 174.600 -0.176 0.000 1.025 910 S CA 0.585 58.758 58.200 -0.046 0.000 0.993 910 S CB -0.673 62.527 63.200 0.000 0.000 0.808 910 S HN 0.282 nan 8.310 nan 0.000 0.478 911 L N -1.392 119.597 121.223 -0.390 0.000 2.201 911 L HA 0.050 4.390 4.340 0.000 0.000 0.212 911 L C 1.667 178.084 176.870 -0.755 0.000 1.105 911 L CA 1.001 55.365 54.840 -0.794 0.000 0.775 911 L CB -0.382 40.923 42.059 -1.255 0.000 0.913 911 L HN 0.444 nan 8.230 nan 0.000 0.440 912 W N -1.214 120.014 121.300 -0.119 0.000 3.102 912 W HA 0.226 4.886 4.660 -0.000 0.000 0.401 912 W C 1.109 177.658 176.519 0.050 0.000 1.070 912 W CA -0.594 56.764 57.345 0.023 0.000 1.921 912 W CB 0.100 29.626 29.460 0.110 0.000 1.118 912 W HN -0.189 nan 8.180 nan 0.000 0.647 913 S N 2.078 117.843 115.700 0.109 0.000 2.559 913 S HA -0.105 4.365 4.470 0.000 0.000 0.282 913 S C 0.912 175.563 174.600 0.085 0.000 1.336 913 S CA 0.376 58.622 58.200 0.077 0.000 1.037 913 S CB 0.136 63.337 63.200 0.003 0.000 0.853 913 S HN 0.451 nan 8.310 nan 0.000 0.523 914 N N -1.259 117.487 118.700 0.077 0.000 2.878 914 N HA -0.188 4.552 4.740 0.000 0.000 0.247 914 N C -0.481 175.075 175.510 0.076 0.000 1.021 914 N CA 1.204 54.289 53.050 0.058 0.000 0.873 914 N CB -1.496 37.005 38.487 0.024 0.000 1.128 914 N HN 0.716 nan 8.380 nan 0.000 0.571 915 A N 0.200 123.104 122.820 0.140 0.000 2.340 915 A HA 0.573 4.893 4.320 0.000 0.000 0.297 915 A C 0.879 178.580 177.584 0.196 0.000 1.195 915 A CA -0.522 51.593 52.037 0.131 0.000 0.769 915 A CB 0.998 20.087 19.000 0.147 0.000 1.163 915 A HN -0.009 nan 8.150 nan 0.000 0.472 916 Q N 0.879 120.748 119.800 0.115 0.000 2.402 916 Q HA 0.106 4.446 4.340 0.000 0.000 0.206 916 Q C -0.328 175.785 176.000 0.189 0.000 0.919 916 Q CA 1.049 56.941 55.803 0.149 0.000 0.923 916 Q CB 0.290 29.078 28.738 0.084 0.000 1.048 916 Q HN 0.968 nan 8.270 nan 0.000 0.515 917 D N -2.756 117.687 120.400 0.071 0.000 2.626 917 D HA 0.439 5.079 4.640 0.000 0.000 0.278 917 D C 0.261 176.283 176.300 -0.464 0.000 1.211 917 D CA -0.200 53.803 54.000 0.005 0.000 0.903 917 D CB 0.095 40.895 40.800 0.000 0.000 1.408 917 D HN -0.163 nan 8.370 nan 0.000 0.454 918 A N 0.129 122.655 122.820 -0.491 0.000 1.933 918 A HA -0.234 4.086 4.320 0.000 0.000 0.218 918 A C 1.808 179.066 177.584 -0.543 0.000 1.175 918 A CA 1.834 53.357 52.037 -0.857 0.000 0.628 918 A CB -1.046 17.690 19.000 -0.440 0.000 0.814 918 A HN 0.697 nan 8.150 nan 0.000 0.444 919 N N -0.493 118.026 118.700 -0.302 0.000 2.120 919 N HA -0.204 4.536 4.740 0.000 0.000 0.188 919 N C 1.895 177.290 175.510 -0.192 0.000 1.024 919 N CA 1.758 54.688 53.050 -0.200 0.000 0.852 919 N CB -0.170 38.245 38.487 -0.120 0.000 1.003 919 N HN 0.684 nan 8.380 nan 0.000 0.424 920 Q N 0.014 119.695 119.800 -0.198 0.000 2.123 920 Q HA 0.023 4.363 4.340 0.000 0.000 0.199 920 Q C 2.186 178.093 176.000 -0.155 0.000 0.966 920 Q CA 1.268 56.989 55.803 -0.136 0.000 0.845 920 Q CB -0.080 28.606 28.738 -0.086 0.000 0.907 920 Q HN 0.440 nan 8.270 nan 0.000 0.439 921 A N 1.587 124.215 122.820 -0.319 0.000 1.877 921 A HA -0.245 4.075 4.320 0.000 0.000 0.216 921 A C 1.980 179.505 177.584 -0.100 0.000 1.186 921 A CA 1.652 53.544 52.037 -0.241 0.000 0.620 921 A CB -0.484 18.034 19.000 -0.804 0.000 0.822 921 A HN 0.203 nan 8.150 nan 0.000 0.443 922 K N -0.168 120.114 120.400 -0.197 0.000 2.218 922 K HA -0.153 4.167 4.320 0.000 0.000 0.205 922 K C 1.281 177.858 176.600 -0.039 0.000 1.046 922 K CA 1.654 57.885 56.287 -0.093 0.000 0.933 922 K CB -0.106 32.317 32.500 -0.128 0.000 0.728 922 K HN 0.467 nan 8.250 nan 0.000 0.454 923 K N 0.392 120.760 120.400 -0.053 0.000 2.374 923 K HA 0.154 4.474 4.320 0.000 0.000 0.196 923 K C 0.132 176.717 176.600 -0.025 0.000 1.023 923 K CA -0.265 56.002 56.287 -0.034 0.000 1.103 923 K CB 0.301 32.776 32.500 -0.041 0.000 0.848 923 K HN 0.083 nan 8.250 nan 0.000 0.528 924 L N 3.332 124.544 121.223 -0.019 0.000 2.499 924 L HA 0.017 4.357 4.340 0.000 0.000 0.281 924 L C -1.838 175.006 176.870 -0.042 0.000 1.234 924 L CA -1.475 53.348 54.840 -0.029 0.000 0.839 924 L CB -0.203 41.837 42.059 -0.030 0.000 1.104 924 L HN -0.033 nan 8.230 nan 0.000 0.500 925 P HA -0.016 nan 4.420 nan 0.000 0.268 925 P C -1.017 176.239 177.300 -0.075 0.000 1.204 925 P CA -0.375 62.695 63.100 -0.050 0.000 0.768 925 P CB 0.410 32.082 31.700 -0.047 0.000 0.842 926 Q N 1.746 121.512 119.800 -0.055 0.000 2.304 926 Q HA -0.069 4.271 4.340 0.000 0.000 0.315 926 Q C 1.092 177.026 176.000 -0.109 0.000 1.075 926 Q CA 0.125 55.885 55.803 -0.071 0.000 0.988 926 Q CB 0.327 29.048 28.738 -0.029 0.000 1.146 926 Q HN 0.431 nan 8.270 nan 0.000 0.383 927 L N 3.292 124.406 121.223 -0.181 0.000 2.141 927 L HA -0.132 4.208 4.340 0.000 0.000 0.209 927 L C 0.436 177.233 176.870 -0.121 0.000 1.094 927 L CA 2.123 56.836 54.840 -0.212 0.000 0.763 927 L CB -0.594 41.232 42.059 -0.389 0.000 0.908 927 L HN 1.093 nan 8.230 nan 0.000 0.437 928 T N -4.516 109.988 114.554 -0.083 0.000 0.541 928 T HA -0.316 4.034 4.350 0.000 0.000 0.774 928 T C 0.816 175.525 174.700 0.015 0.000 0.992 928 T CA 0.917 63.009 62.100 -0.014 0.000 4.077 928 T CB -0.977 67.900 68.868 0.015 0.000 2.303 928 T HN 0.555 nan 8.240 nan 0.000 0.398 929 K N 1.594 122.030 120.400 0.061 0.000 2.009 929 K HA -0.115 4.205 4.320 0.000 0.000 0.210 929 K C 2.348 179.017 176.600 0.115 0.000 1.049 929 K CA 1.903 58.248 56.287 0.098 0.000 0.929 929 K CB -0.274 32.194 32.500 -0.054 0.000 0.714 929 K HN 0.693 nan 8.250 nan 0.000 0.440 930 K N -0.514 119.957 120.400 0.119 0.000 2.148 930 K HA -0.073 4.247 4.320 0.000 0.000 0.204 930 K C 2.162 178.848 176.600 0.144 0.000 1.050 930 K CA 1.216 57.619 56.287 0.193 0.000 0.942 930 K CB -0.170 32.460 32.500 0.217 0.000 0.724 930 K HN 0.387 nan 8.250 nan 0.000 0.446 931 G N 1.045 109.895 108.800 0.083 0.000 2.408 931 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 931 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 931 G C 1.581 176.511 174.900 0.050 0.000 1.150 931 G CA 0.820 45.952 45.100 0.053 0.000 0.776 931 G HN 0.335 nan 8.290 nan 0.000 0.542 932 A N 0.631 123.451 122.820 0.001 0.000 1.929 932 A HA 0.175 4.495 4.320 0.000 0.000 0.216 932 A C 2.348 180.007 177.584 0.125 0.000 1.176 932 A CA 0.903 52.890 52.037 -0.084 0.000 0.628 932 A CB -0.266 18.532 19.000 -0.337 0.000 0.816 932 A HN 0.346 nan 8.150 nan 0.000 0.444 933 I N -0.658 120.036 120.570 0.207 0.000 2.226 933 I HA -0.246 3.924 4.170 0.000 0.000 0.245 933 I C 2.500 178.732 176.117 0.191 0.000 1.100 933 I CA 1.762 63.209 61.300 0.245 0.000 1.374 933 I CB -0.137 38.036 38.000 0.289 0.000 1.057 933 I HN 0.202 nan 8.210 nan 0.000 0.413 934 K N 0.419 120.917 120.400 0.164 0.000 2.057 934 K HA -0.246 4.074 4.320 0.000 0.000 0.207 934 K C 1.886 178.554 176.600 0.114 0.000 1.049 934 K CA 1.491 57.847 56.287 0.116 0.000 0.931 934 K CB -0.585 31.977 32.500 0.103 0.000 0.714 934 K HN 0.360 nan 8.250 nan 0.000 0.440 935 W N 0.755 122.048 121.300 -0.011 0.000 2.338 935 W HA -0.160 4.500 4.660 0.000 0.000 0.304 935 W C 1.469 177.993 176.519 0.008 0.000 1.212 935 W CA 1.812 59.162 57.345 0.009 0.000 1.264 935 W CB -0.149 29.252 29.460 -0.098 0.000 1.142 935 W HN 0.056 nan 8.180 nan 0.000 0.512 936 I N 0.462 121.158 120.570 0.211 0.000 2.179 936 I HA -0.317 3.853 4.170 0.000 0.000 0.242 936 I C 2.330 178.438 176.117 -0.014 0.000 1.088 936 I CA 1.951 63.331 61.300 0.132 0.000 1.357 936 I CB -0.674 37.491 38.000 0.276 0.000 1.051 936 I HN 0.006 nan 8.210 nan 0.000 0.409 937 E N 0.572 120.771 120.200 -0.002 0.000 2.070 937 E HA -0.272 4.078 4.350 0.000 0.000 0.197 937 E C 2.053 178.537 176.600 -0.194 0.000 1.004 937 E CA 1.635 58.002 56.400 -0.055 0.000 0.805 937 E CB -0.110 29.580 29.700 -0.017 0.000 0.744 937 E HN 0.559 nan 8.360 nan 0.000 0.451 938 E N -0.866 119.134 120.200 -0.334 0.000 2.250 938 E HA -0.040 4.310 4.350 0.000 0.000 0.192 938 E C 1.272 177.322 176.600 -0.917 0.000 0.986 938 E CA 0.606 56.645 56.400 -0.602 0.000 0.849 938 E CB 0.317 29.602 29.700 -0.692 0.000 0.797 938 E HN 0.350 nan 8.360 nan 0.000 0.482 939 H N -2.532 116.174 119.070 -0.608 0.000 3.398 939 H HA 0.112 4.668 4.556 0.000 0.000 0.260 939 H C 0.340 175.172 175.328 -0.827 0.000 1.189 939 H CA 0.054 55.619 56.048 -0.806 0.000 1.145 939 H CB 0.609 29.648 29.762 -1.205 0.000 1.599 939 H HN 0.119 nan 8.280 nan 0.000 0.615 940 Y N 0.677 120.521 120.300 -0.760 0.000 2.697 940 Y HA 0.143 4.693 4.550 0.000 0.000 0.268 940 Y C 2.039 177.799 175.900 -0.232 0.000 1.092 940 Y CA 0.017 57.831 58.100 -0.477 0.000 1.304 940 Y CB -0.014 38.237 38.460 -0.349 0.000 1.446 940 Y HN -0.135 nan 8.280 nan 0.000 0.491 941 I N 1.805 122.273 120.570 -0.170 0.000 2.264 941 I HA -0.197 3.973 4.170 0.000 0.000 0.248 941 I C 0.643 176.659 176.117 -0.169 0.000 1.111 941 I CA 1.637 62.848 61.300 -0.148 0.000 1.382 941 I CB -1.220 36.749 38.000 -0.052 0.000 1.060 941 I HN 0.276 nan 8.210 nan 0.000 0.418 942 K N -0.485 119.797 120.400 -0.197 0.000 2.466 942 K HA 0.258 4.578 4.320 0.000 0.000 0.260 942 K C -0.719 175.757 176.600 -0.207 0.000 1.011 942 K CA -0.583 55.603 56.287 -0.169 0.000 0.871 942 K CB 2.067 34.492 32.500 -0.126 0.000 1.404 942 K HN -0.187 nan 8.250 nan 0.000 0.450 943 D N 0.377 120.695 120.400 -0.137 0.000 2.751 943 D HA -0.121 4.519 4.640 0.000 0.000 0.233 943 D C -0.846 175.354 176.300 -0.166 0.000 1.149 943 D CA 1.322 55.260 54.000 -0.103 0.000 0.682 943 D CB -1.702 39.057 40.800 -0.069 0.000 1.068 943 D HN 0.687 nan 8.370 nan 0.000 0.429 944 T N 1.365 115.741 114.554 -0.296 0.000 2.928 944 T HA 0.063 4.413 4.350 0.000 0.000 0.305 944 T C 0.889 175.303 174.700 -0.475 0.000 1.035 944 T CA -0.194 61.582 62.100 -0.541 0.000 1.145 944 T CB 0.855 69.061 68.868 -1.103 0.000 0.963 944 T HN -0.040 nan 8.240 nan 0.000 0.545 945 Q N 3.139 122.758 119.800 -0.300 0.000 2.566 945 Q HA 0.254 4.594 4.340 0.000 0.000 0.221 945 Q C -0.401 175.507 176.000 -0.153 0.000 1.195 945 Q CA -0.123 55.598 55.803 -0.136 0.000 0.967 945 Q CB -0.269 28.455 28.738 -0.024 0.000 1.337 945 Q HN 0.536 nan 8.270 nan 0.000 0.553 946 F N 0.268 120.238 119.950 0.034 0.000 2.496 946 F HA 0.245 4.772 4.527 0.000 0.000 0.344 946 F C 1.673 177.475 175.800 0.003 0.000 1.155 946 F CA 0.214 58.231 58.000 0.028 0.000 1.302 946 F CB 0.442 39.477 39.000 0.058 0.000 1.159 946 F HN 0.383 nan 8.300 nan 0.000 0.595 947 G N 1.117 110.016 108.800 0.165 0.000 2.572 947 G HA2 0.201 4.161 3.960 0.000 0.000 0.261 947 G HA3 0.201 4.161 3.960 0.000 0.000 0.261 947 G C -0.474 174.489 174.900 0.105 0.000 1.197 947 G CA -0.788 44.360 45.100 0.080 0.000 0.870 947 G HN 0.500 nan 8.290 nan 0.000 0.548 948 E N 0.433 120.679 120.200 0.077 0.000 2.415 948 E HA 0.043 4.393 4.350 0.000 0.000 0.262 948 E C 0.282 176.923 176.600 0.068 0.000 1.038 948 E CA 0.244 56.686 56.400 0.069 0.000 0.921 948 E CB 0.952 30.688 29.700 0.059 0.000 0.950 948 E HN 0.326 nan 8.360 nan 0.000 0.438 949 K N 2.504 122.938 120.400 0.057 0.000 2.414 949 K HA 0.088 4.408 4.320 0.000 0.000 0.272 949 K C 0.593 177.226 176.600 0.054 0.000 0.993 949 K CA 0.264 56.584 56.287 0.056 0.000 0.964 949 K CB 0.547 33.073 32.500 0.043 0.000 0.925 949 K HN 0.487 nan 8.250 nan 0.000 0.487 950 R N -0.175 120.359 120.500 0.056 0.000 2.774 950 R HA 0.439 4.779 4.340 0.000 0.000 0.272 950 R C -1.323 175.007 176.300 0.051 0.000 1.000 950 R CA -0.939 55.192 56.100 0.053 0.000 0.906 950 R CB 0.721 31.058 30.300 0.062 0.000 1.227 950 R HN 0.212 nan 8.270 nan 0.000 0.468 951 V N 1.344 121.289 119.914 0.051 0.000 2.481 951 V HA 0.368 4.488 4.120 0.000 0.000 0.286 951 V C -0.106 176.035 176.094 0.078 0.000 1.042 951 V CA -0.174 62.161 62.300 0.058 0.000 0.928 951 V CB 1.700 33.554 31.823 0.051 0.000 0.986 951 V HN 0.818 nan 8.190 nan 0.000 0.462 952 T N 5.500 120.111 114.554 0.095 0.000 2.829 952 T HA 0.522 4.872 4.350 0.000 0.000 0.280 952 T C -0.501 174.303 174.700 0.173 0.000 0.999 952 T CA -0.757 61.439 62.100 0.160 0.000 0.983 952 T CB 1.256 70.208 68.868 0.141 0.000 0.968 952 T HN 0.587 nan 8.240 nan 0.000 0.446 953 K N 2.447 122.965 120.400 0.195 0.000 2.259 953 K HA 0.711 5.031 4.320 0.000 0.000 0.252 953 K C -0.960 175.730 176.600 0.150 0.000 0.936 953 K CA -0.668 55.705 56.287 0.142 0.000 0.810 953 K CB 2.085 34.637 32.500 0.086 0.000 1.143 953 K HN 0.456 nan 8.250 nan 0.000 0.427 954 I N 2.250 122.897 120.570 0.129 0.000 2.466 954 I HA 0.291 4.461 4.170 0.000 0.000 0.289 954 I C -1.029 175.115 176.117 0.046 0.000 1.026 954 I CA -1.138 60.217 61.300 0.091 0.000 1.078 954 I CB 2.118 40.232 38.000 0.191 0.000 1.249 954 I HN 0.195 nan 8.210 nan 0.000 0.429 955 V N 7.129 127.039 119.914 -0.008 0.000 2.407 955 V HA 0.427 4.547 4.120 0.000 0.000 0.291 955 V C -0.077 176.000 176.094 -0.028 0.000 1.018 955 V CA -0.520 61.775 62.300 -0.010 0.000 0.842 955 V CB 1.744 33.556 31.823 -0.019 0.000 0.996 955 V HN 0.475 nan 8.190 nan 0.000 0.426 956 L N 5.914 127.120 121.223 -0.029 0.000 2.289 956 L HA 0.627 4.967 4.340 0.000 0.000 0.285 956 L C 0.333 177.181 176.870 -0.037 0.000 1.049 956 L CA -0.419 54.383 54.840 -0.063 0.000 0.804 956 L CB 1.161 43.115 42.059 -0.176 0.000 1.195 956 L HN 0.546 nan 8.230 nan 0.000 0.428 957 R N 1.329 121.818 120.500 -0.019 0.000 2.832 957 R HA 0.562 4.902 4.340 0.000 0.000 0.271 957 R C 0.337 176.654 176.300 0.028 0.000 0.996 957 R CA -0.434 55.676 56.100 0.016 0.000 0.977 957 R CB 1.764 32.072 30.300 0.012 0.000 1.168 957 R HN 0.843 nan 8.270 nan 0.000 0.482 958 G N 1.549 110.391 108.800 0.069 0.000 2.248 958 G HA2 -0.221 3.739 3.960 0.000 0.000 0.263 958 G HA3 -0.221 3.739 3.960 0.000 0.000 0.263 958 G C -0.556 174.403 174.900 0.098 0.000 1.082 958 G CA -0.304 44.836 45.100 0.066 0.000 0.863 958 G HN 0.291 nan 8.290 nan 0.000 0.495 959 I N 1.223 121.894 120.570 0.168 0.000 2.404 959 I HA 0.389 4.559 4.170 0.000 0.000 0.293 959 I C 1.121 177.414 176.117 0.292 0.000 0.992 959 I CA -1.359 60.015 61.300 0.125 0.000 1.149 959 I CB 1.661 39.650 38.000 -0.018 0.000 1.315 959 I HN 0.240 nan 8.210 nan 0.000 0.446 960 D N 5.819 126.353 120.400 0.223 0.000 2.149 960 D HA -0.042 4.598 4.640 0.000 0.000 0.206 960 D C 0.342 176.758 176.300 0.193 0.000 0.967 960 D CA 0.883 55.031 54.000 0.246 0.000 0.848 960 D CB 0.167 41.077 40.800 0.184 0.000 0.998 960 D HN 0.536 nan 8.370 nan 0.000 0.474 961 K N -0.650 119.738 120.400 -0.019 0.000 2.433 961 K HA 0.442 4.762 4.320 0.000 0.000 0.252 961 K C -0.816 175.303 176.600 -0.801 0.000 1.015 961 K CA -1.163 54.944 56.287 -0.300 0.000 0.860 961 K CB 1.801 34.242 32.500 -0.098 0.000 1.359 961 K HN -0.026 nan 8.250 nan 0.000 0.452 962 L N 2.483 123.079 121.223 -1.046 0.000 2.562 962 L HA 0.185 4.525 4.340 0.000 0.000 0.271 962 L C -2.408 174.281 176.870 -0.302 0.000 1.167 962 L CA -0.730 53.617 54.840 -0.821 0.000 0.917 962 L CB -0.261 41.515 42.059 -0.472 0.000 1.187 962 L HN 0.512 nan 8.230 nan 0.000 0.482 963 P HA 0.312 nan 4.420 nan 0.000 0.274 963 P C -1.137 176.193 177.300 0.051 0.000 1.246 963 P CA -0.442 62.699 63.100 0.069 0.000 0.795 963 P CB 0.646 32.444 31.700 0.163 0.000 1.006 964 T N -1.566 113.065 114.554 0.129 0.000 2.912 964 T HA 0.676 5.026 4.350 0.000 0.000 0.288 964 T C 0.014 174.697 174.700 -0.028 0.000 1.030 964 T CA -0.848 61.266 62.100 0.023 0.000 1.020 964 T CB 0.718 69.623 68.868 0.062 0.000 1.056 964 T HN 0.140 nan 8.240 nan 0.000 0.480 965 I N 2.203 122.635 120.570 -0.231 0.000 2.385 965 I HA 0.439 4.609 4.170 0.000 0.000 0.294 965 I C -0.258 175.530 176.117 -0.549 0.000 0.988 965 I CA -0.758 60.405 61.300 -0.228 0.000 1.265 965 I CB 1.041 38.895 38.000 -0.244 0.000 1.388 965 I HN 0.743 nan 8.210 nan 0.000 0.480 966 H N 1.992 120.980 119.070 -0.136 0.000 2.928 966 H HA 0.291 4.847 4.556 0.000 0.000 0.371 966 H C -0.043 175.268 175.328 -0.027 0.000 1.186 966 H CA -0.610 55.348 56.048 -0.151 0.000 1.134 966 H CB 1.808 31.338 29.762 -0.387 0.000 1.824 966 H HN 0.605 nan 8.280 nan 0.000 0.554 967 S N 0.584 116.345 115.700 0.101 0.000 3.559 967 S HA -0.214 4.256 4.470 0.000 0.000 0.369 967 S C -0.072 174.573 174.600 0.075 0.000 0.987 967 S CA 0.131 58.379 58.200 0.080 0.000 1.187 967 S CB -1.362 61.887 63.200 0.082 0.000 0.914 967 S HN 0.473 nan 8.310 nan 0.000 0.480 968 L N 2.334 123.590 121.223 0.054 0.000 2.418 968 L HA 0.559 4.899 4.340 0.000 0.000 0.274 968 L C 0.402 177.283 176.870 0.018 0.000 1.135 968 L CA 0.911 55.770 54.840 0.033 0.000 0.870 968 L CB 0.560 42.605 42.059 -0.022 0.000 1.154 968 L HN 0.517 nan 8.230 nan 0.000 0.462 969 S N 2.880 118.552 115.700 -0.047 0.000 2.638 969 S HA 1.044 5.514 4.470 0.000 0.000 0.274 969 S C -0.422 174.083 174.600 -0.159 0.000 1.157 969 S CA -0.179 58.011 58.200 -0.018 0.000 0.826 969 S CB 1.684 64.891 63.200 0.012 0.000 1.139 969 S HN 1.172 nan 8.310 nan 0.000 0.474 970 G N -0.093 108.702 108.800 -0.007 0.000 2.321 970 G HA2 0.459 4.419 3.960 0.000 0.000 0.296 970 G HA3 0.459 4.419 3.960 0.000 0.000 0.296 970 G C -0.984 173.982 174.900 0.111 0.000 1.287 970 G CA -0.442 44.636 45.100 -0.037 0.000 0.846 970 G HN 0.910 nan 8.290 nan 0.000 0.508 971 T N 1.089 115.671 114.554 0.046 0.000 2.905 971 T HA 0.125 4.475 4.350 0.000 0.000 0.299 971 T C 0.859 175.572 174.700 0.021 0.000 1.024 971 T CA 0.603 62.692 62.100 -0.018 0.000 1.151 971 T CB 0.143 68.948 68.868 -0.105 0.000 0.987 971 T HN 0.659 nan 8.240 nan 0.000 0.535 972 N N 3.208 121.875 118.700 -0.055 0.000 2.359 972 N HA -0.076 4.664 4.740 0.000 0.000 0.261 972 N C 0.367 175.764 175.510 -0.187 0.000 1.267 972 N CA 0.503 53.495 53.050 -0.097 0.000 0.864 972 N CB -0.315 38.116 38.487 -0.094 0.000 1.063 972 N HN 0.704 nan 8.380 nan 0.000 0.474 973 N N 0.354 118.913 118.700 -0.235 0.000 2.735 973 N HA -0.241 4.499 4.740 0.000 0.000 0.248 973 N C -0.538 174.815 175.510 -0.261 0.000 1.083 973 N CA 0.707 53.592 53.050 -0.276 0.000 0.703 973 N CB -1.139 37.197 38.487 -0.250 0.000 1.005 973 N HN 0.623 nan 8.380 nan 0.000 0.550 974 S N -1.490 114.089 115.700 -0.200 0.000 2.666 974 S HA 0.191 4.661 4.470 0.000 0.000 0.239 974 S C -0.149 174.495 174.600 0.074 0.000 1.031 974 S CA -0.463 57.709 58.200 -0.046 0.000 1.015 974 S CB 0.184 63.414 63.200 0.050 0.000 0.981 974 S HN 0.472 nan 8.310 nan 0.000 0.547 975 Y N -0.652 119.616 120.300 -0.053 0.000 2.534 975 Y HA 0.822 5.372 4.550 0.000 0.000 0.345 975 Y C -1.252 174.620 175.900 -0.047 0.000 1.031 975 Y CA -1.423 56.653 58.100 -0.039 0.000 1.022 975 Y CB 0.421 38.861 38.460 -0.033 0.000 1.292 975 Y HN -0.192 nan 8.280 nan 0.000 0.459 976 D N 1.360 121.802 120.400 0.071 0.000 2.354 976 D HA 0.125 4.765 4.640 0.000 0.000 0.247 976 D C -0.648 175.713 176.300 0.102 0.000 1.138 976 D CA -0.426 53.582 54.000 0.014 0.000 0.958 976 D CB 1.053 41.858 40.800 0.008 0.000 1.144 976 D HN 0.685 nan 8.370 nan 0.000 0.458 977 Q N 1.117 120.935 119.800 0.030 0.000 2.289 977 Q HA 0.181 4.521 4.340 0.000 0.000 0.273 977 Q C -2.402 173.583 176.000 -0.026 0.000 1.029 977 Q CA -0.790 55.026 55.803 0.021 0.000 0.896 977 Q CB 0.432 29.157 28.738 -0.021 0.000 1.182 977 Q HN 0.038 nan 8.270 nan 0.000 0.385 978 P HA 0.008 nan 4.420 nan 0.000 0.267 978 P C -1.199 176.044 177.300 -0.095 0.000 1.200 978 P CA -0.031 62.990 63.100 -0.132 0.000 0.772 978 P CB 0.902 32.413 31.700 -0.315 0.000 0.855 979 S N 1.636 117.302 115.700 -0.057 0.000 2.475 979 S HA 0.583 5.053 4.470 0.000 0.000 0.298 979 S C -0.827 173.759 174.600 -0.023 0.000 1.119 979 S CA -0.513 57.667 58.200 -0.034 0.000 1.085 979 S CB -0.134 63.058 63.200 -0.013 0.000 1.028 979 S HN 0.158 nan 8.310 nan 0.000 0.489 980 L N 4.653 125.867 121.223 -0.015 0.000 2.334 980 L HA 0.605 4.945 4.340 0.000 0.000 0.276 980 L C 0.073 176.966 176.870 0.037 0.000 1.014 980 L CA -0.399 54.447 54.840 0.009 0.000 0.815 980 L CB 1.690 43.748 42.059 -0.003 0.000 1.268 980 L HN 0.585 nan 8.230 nan 0.000 0.428 981 N N 2.305 121.042 118.700 0.062 0.000 2.549 981 N HA 0.228 4.968 4.740 0.000 0.000 0.281 981 N C -1.896 173.695 175.510 0.135 0.000 1.084 981 N CA -0.357 52.739 53.050 0.075 0.000 0.862 981 N CB 1.149 39.658 38.487 0.038 0.000 1.333 981 N HN 0.331 nan 8.380 nan 0.000 0.523 982 F N 3.328 123.262 119.950 -0.027 0.000 2.385 982 F HA 0.366 4.893 4.527 0.000 0.000 0.360 982 F C -0.216 175.558 175.800 -0.042 0.000 1.122 982 F CA -1.335 56.644 58.000 -0.036 0.000 1.090 982 F CB 0.811 39.792 39.000 -0.033 0.000 1.150 982 F HN 0.293 nan 8.300 nan 0.000 0.472 983 D N 5.222 125.387 120.400 -0.392 0.000 2.467 983 D HA 0.080 4.720 4.640 0.000 0.000 0.220 983 D C 0.919 176.714 176.300 -0.842 0.000 1.103 983 D CA -0.075 53.635 54.000 -0.484 0.000 0.886 983 D CB 1.274 41.944 40.800 -0.218 0.000 1.025 983 D HN 0.754 nan 8.370 nan 0.000 0.514 984 Q N 4.606 123.725 119.800 -1.135 0.000 2.124 984 Q HA -0.229 4.111 4.340 0.000 0.000 0.202 984 Q C 1.610 177.230 176.000 -0.633 0.000 0.977 984 Q CA 2.100 57.230 55.803 -1.122 0.000 0.850 984 Q CB -0.021 28.312 28.738 -0.674 0.000 0.901 984 Q HN 0.533 nan 8.270 nan 0.000 0.429 985 K N -0.960 119.190 120.400 -0.416 0.000 2.155 985 K HA -0.047 4.273 4.320 0.000 0.000 0.203 985 K C 1.029 177.535 176.600 -0.157 0.000 1.052 985 K CA 1.644 57.781 56.287 -0.250 0.000 0.948 985 K CB -0.175 32.240 32.500 -0.141 0.000 0.728 985 K HN 0.247 nan 8.250 nan 0.000 0.448 986 N N 0.440 119.043 118.700 -0.162 0.000 2.268 986 N HA 0.054 4.794 4.740 0.000 0.000 0.204 986 N C -0.849 174.707 175.510 0.078 0.000 1.124 986 N CA -0.193 52.851 53.050 -0.010 0.000 0.838 986 N CB 0.179 38.646 38.487 -0.032 0.000 0.994 986 N HN 0.236 nan 8.380 nan 0.000 0.489 987 H N 0.191 119.241 119.070 -0.034 0.000 2.713 987 H HA -0.169 4.387 4.556 0.000 0.000 0.311 987 H C -0.364 175.013 175.328 0.081 0.000 1.175 987 H CA 1.017 57.101 56.048 0.059 0.000 1.143 987 H CB -1.623 28.168 29.762 0.048 0.000 1.434 987 H HN 0.494 nan 8.280 nan 0.000 0.418 988 M N -2.081 117.593 119.600 0.123 0.000 2.484 988 M HA 0.705 5.185 4.480 0.000 0.000 0.289 988 M C -1.363 175.046 176.300 0.182 0.000 1.206 988 M CA -1.067 54.298 55.300 0.108 0.000 0.892 988 M CB 3.293 35.918 32.600 0.042 0.000 1.712 988 M HN -0.118 nan 8.290 nan 0.000 0.462 989 V N 1.030 121.024 119.914 0.134 0.000 2.638 989 V HA 0.557 4.677 4.120 0.000 0.000 0.306 989 V C -0.504 175.628 176.094 0.063 0.000 1.052 989 V CA -0.463 61.923 62.300 0.144 0.000 0.885 989 V CB 2.113 33.986 31.823 0.084 0.000 0.999 989 V HN 0.992 nan 8.190 nan 0.000 0.424 990 T N 5.787 120.379 114.554 0.062 0.000 2.749 990 T HA 0.675 5.025 4.350 0.000 0.000 0.287 990 T C -0.297 174.431 174.700 0.046 0.000 0.970 990 T CA -0.029 62.097 62.100 0.044 0.000 0.980 990 T CB 0.655 69.543 68.868 0.032 0.000 0.924 990 T HN 0.386 nan 8.240 nan 0.000 0.456 991 I N 3.127 123.731 120.570 0.056 0.000 2.336 991 I HA 0.307 4.477 4.170 0.000 0.000 0.292 991 I C 0.486 176.640 176.117 0.061 0.000 0.991 991 I CA -0.268 61.064 61.300 0.054 0.000 1.227 991 I CB 1.548 39.603 38.000 0.090 0.000 1.366 991 I HN 0.486 nan 8.210 nan 0.000 0.466 992 T N 7.213 121.788 114.554 0.034 0.000 2.770 992 T HA 0.640 4.990 4.350 0.000 0.000 0.283 992 T C -0.163 174.553 174.700 0.028 0.000 0.988 992 T CA -0.284 61.840 62.100 0.041 0.000 0.957 992 T CB 0.606 69.492 68.868 0.029 0.000 0.930 992 T HN 0.227 nan 8.240 nan 0.000 0.443 993 I N 3.594 124.196 120.570 0.055 0.000 2.441 993 I HA 0.410 4.580 4.170 0.000 0.000 0.295 993 I C 0.269 176.419 176.117 0.055 0.000 0.994 993 I CA -0.656 60.672 61.300 0.047 0.000 1.144 993 I CB 1.552 39.600 38.000 0.080 0.000 1.314 993 I HN 0.508 nan 8.210 nan 0.000 0.445 994 N N 4.997 123.730 118.700 0.055 0.000 2.491 994 N HA 0.534 5.274 4.740 0.000 0.000 0.274 994 N C -1.360 174.198 175.510 0.080 0.000 1.023 994 N CA -0.079 53.005 53.050 0.056 0.000 0.902 994 N CB 1.233 39.743 38.487 0.039 0.000 1.267 994 N HN 0.783 nan 8.380 nan 0.000 0.503 995 S N 2.310 118.058 115.700 0.079 0.000 2.611 995 S HA 0.410 4.880 4.470 0.000 0.000 0.268 995 S C -1.316 173.340 174.600 0.092 0.000 1.156 995 S CA -0.989 57.275 58.200 0.106 0.000 0.817 995 S CB 1.812 65.084 63.200 0.120 0.000 1.122 995 S HN 0.639 nan 8.310 nan 0.000 0.466 996 N N -0.373 118.401 118.700 0.123 0.000 2.793 996 N HA 0.567 5.307 4.740 0.000 0.000 0.251 996 N C -0.426 175.253 175.510 0.282 0.000 1.308 996 N CA 0.285 53.430 53.050 0.159 0.000 0.781 996 N CB 0.825 39.394 38.487 0.137 0.000 1.439 996 N HN 1.290 nan 8.380 nan 0.000 0.562 997 G N 1.274 110.233 108.800 0.264 0.000 2.367 997 G HA2 0.020 3.980 3.960 0.000 0.000 0.272 997 G HA3 0.020 3.980 3.960 0.000 0.000 0.272 997 G C -1.808 173.109 174.900 0.029 0.000 1.271 997 G CA -0.951 44.295 45.100 0.243 0.000 0.893 997 G HN 0.543 nan 8.290 nan 0.000 0.485 998 N N -0.695 117.950 118.700 -0.093 0.000 2.476 998 N HA 0.702 5.442 4.740 0.000 0.000 0.275 998 N C -1.319 174.111 175.510 -0.134 0.000 1.190 998 N CA -0.248 52.719 53.050 -0.137 0.000 0.977 998 N CB 2.747 41.140 38.487 -0.156 0.000 1.200 998 N HN 0.760 nan 8.380 nan 0.000 0.515 999 L N -0.146 120.974 121.223 -0.171 0.000 2.549 999 L HA 0.346 4.686 4.340 0.000 0.000 0.259 999 L C -1.750 175.018 176.870 -0.170 0.000 0.934 999 L CA -0.271 54.450 54.840 -0.199 0.000 0.865 999 L CB 2.030 43.988 42.059 -0.168 0.000 1.352 999 L HN 0.953 nan 8.230 nan 0.000 0.410 1000 E N 3.268 123.390 120.200 -0.130 0.000 2.356 1000 E HA 0.811 5.162 4.350 0.000 0.000 0.275 1000 E C -1.519 175.090 176.600 0.014 0.000 0.904 1000 E CA -0.731 55.580 56.400 -0.148 0.000 0.757 1000 E CB 2.382 31.999 29.700 -0.139 0.000 1.232 1000 E HN 0.424 nan 8.360 nan 0.000 0.442 1001 F N -1.557 118.334 119.950 -0.098 0.000 2.807 1001 F HA 0.569 5.096 4.527 0.000 0.000 0.316 1001 F C -1.502 174.291 175.800 -0.013 0.000 1.162 1001 F CA -1.101 56.861 58.000 -0.063 0.000 0.910 1001 F CB 1.250 40.201 39.000 -0.081 0.000 1.314 1001 F HN 0.389 nan 8.300 nan 0.000 0.454 1002 E N 1.666 121.986 120.200 0.201 0.000 2.227 1002 E HA 0.643 4.993 4.350 0.000 0.000 0.268 1002 E C -1.493 175.280 176.600 0.289 0.000 0.907 1002 E CA -1.024 55.472 56.400 0.161 0.000 0.786 1002 E CB 2.980 32.782 29.700 0.169 0.000 1.191 1002 E HN 0.555 nan 8.360 nan 0.000 0.411 1003 L N 2.730 124.146 121.223 0.322 0.000 2.296 1003 L HA 0.392 4.732 4.340 0.000 0.000 0.286 1003 L C -0.317 176.764 176.870 0.350 0.000 1.023 1003 L CA -0.490 54.577 54.840 0.379 0.000 0.812 1003 L CB 0.861 43.239 42.059 0.531 0.000 1.223 1003 L HN 0.451 nan 8.230 nan 0.000 0.421 1004 H N 4.351 123.537 119.070 0.194 0.000 2.476 1004 H HA 0.644 5.200 4.556 0.000 0.000 0.328 1004 H C -0.838 174.546 175.328 0.093 0.000 1.073 1004 H CA -0.626 55.403 56.048 -0.031 0.000 1.229 1004 H CB 1.434 31.166 29.762 -0.050 0.000 1.432 1004 H HN 0.526 nan 8.280 nan 0.000 0.477 1005 F N 0.000 120.019 119.950 0.116 0.000 2.286 1005 F HA 0.000 4.527 4.527 0.000 0.000 0.279 1005 F CA 0.000 58.028 58.000 0.046 0.000 1.383 1005 F CB 0.000 39.017 39.000 0.028 0.000 1.145 1005 F HN 0.000 nan 8.300 nan 0.000 0.574