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 3d8b_1_A DATA FIRST_RESID 374 DATA SEQUENCE ERLKNLEPKM IELIMNEIMD HGPPVNWEDI AGVEFAKATI KEIVVWPMLR DATA SEQUENCE PDIFTGLRGP PKGILLFGPP GTGKTLIGKC IASQSGATFF SISASSLTSK DATA SEQUENCE WVGEGEKMVR ALFAVARCQQ PAVIFIDEID SLLSQXXXXX XESSRRIKTE DATA SEQUENCE FLVQLDGXXX XSEDRILVVG ATNRPQEIDE AARRRLVKRL YIPLPEASAR DATA SEQUENCE KQIVINLMSK EQCCLSEEEI EQIVQQSDAF SGADMTQLCR EASLGPIRSL DATA SEQUENCE QTXXXXXXXX XXVRPIAYID FENAFRTVRP SVSPKDLELY ENWNKTFGCG DATA SEQUENCE K 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 374 E HA 0.000 nan 4.350 nan 0.000 0.291 374 E C 0.000 176.608 176.600 0.014 0.000 1.382 374 E CA 0.000 56.408 56.400 0.014 0.000 0.976 374 E CB 0.000 29.709 29.700 0.015 0.000 0.812 375 R N 0.521 121.031 120.500 0.016 0.000 2.323 375 R HA 0.382 4.722 4.340 -0.001 0.000 0.198 375 R C 1.566 177.876 176.300 0.016 0.000 0.988 375 R CA 0.896 57.006 56.100 0.016 0.000 1.041 375 R CB -0.071 30.239 30.300 0.018 0.000 0.926 375 R HN 0.424 nan 8.270 nan 0.000 0.476 376 L N 0.345 121.579 121.223 0.018 0.000 2.766 376 L HA 0.132 4.471 4.340 -0.001 0.000 0.242 376 L C 1.513 178.393 176.870 0.016 0.000 1.136 376 L CA -0.027 54.824 54.840 0.019 0.000 0.933 376 L CB 0.218 42.291 42.059 0.023 0.000 1.241 376 L HN 0.120 nan 8.230 nan 0.000 0.522 377 K N -0.645 119.762 120.400 0.013 0.000 2.280 377 K HA -0.068 4.252 4.320 -0.001 0.000 0.202 377 K C 0.864 177.469 176.600 0.008 0.000 1.047 377 K CA 1.162 57.455 56.287 0.010 0.000 0.942 377 K CB -0.112 32.392 32.500 0.008 0.000 0.739 377 K HN 0.199 nan 8.250 nan 0.000 0.457 378 N N 0.780 119.485 118.700 0.009 0.000 2.268 378 N HA 0.174 4.913 4.740 -0.001 0.000 0.204 378 N C -0.372 175.143 175.510 0.009 0.000 1.124 378 N CA 0.129 53.183 53.050 0.007 0.000 0.838 378 N CB 0.330 38.820 38.487 0.005 0.000 0.994 378 N HN 0.176 nan 8.380 nan 0.000 0.489 379 L N 0.744 121.974 121.223 0.012 0.000 2.344 379 L HA 0.311 4.650 4.340 -0.001 0.000 0.272 379 L C 0.719 177.596 176.870 0.013 0.000 1.035 379 L CA -1.084 53.765 54.840 0.015 0.000 0.807 379 L CB 1.106 43.178 42.059 0.020 0.000 1.237 379 L HN -0.021 nan 8.230 nan 0.000 0.442 380 E N 3.983 124.190 120.200 0.013 0.000 2.366 380 E HA 0.080 4.429 4.350 -0.001 0.000 0.266 380 E C -1.995 174.614 176.600 0.015 0.000 1.015 380 E CA -1.167 55.239 56.400 0.010 0.000 0.906 380 E CB 0.971 30.674 29.700 0.006 0.000 0.979 380 E HN 0.211 nan 8.360 nan 0.000 0.443 381 P HA -0.274 nan 4.420 nan 0.000 0.218 381 P C 0.458 177.770 177.300 0.020 0.000 1.154 381 P CA 1.900 65.010 63.100 0.016 0.000 0.872 381 P CB 0.127 31.834 31.700 0.011 0.000 0.790 382 K N -1.382 119.028 120.400 0.018 0.000 2.148 382 K HA -0.075 4.244 4.320 -0.001 0.000 0.204 382 K C 2.235 178.852 176.600 0.029 0.000 1.050 382 K CA 1.186 57.486 56.287 0.022 0.000 0.942 382 K CB -0.455 32.056 32.500 0.017 0.000 0.724 382 K HN 0.205 nan 8.250 nan 0.000 0.446 383 M N 0.915 120.532 119.600 0.030 0.000 2.156 383 M HA -0.109 4.370 4.480 -0.001 0.000 0.264 383 M C 1.937 178.263 176.300 0.043 0.000 1.067 383 M CA 1.348 56.670 55.300 0.036 0.000 1.131 383 M CB 0.032 32.653 32.600 0.034 0.000 1.368 383 M HN 0.050 nan 8.290 nan 0.000 0.416 384 I N 0.243 120.837 120.570 0.040 0.000 2.127 384 I HA -0.311 3.858 4.170 -0.001 0.000 0.241 384 I C 2.222 178.376 176.117 0.061 0.000 1.075 384 I CA 1.319 62.648 61.300 0.049 0.000 1.334 384 I CB -0.733 37.292 38.000 0.042 0.000 1.040 384 I HN 0.319 nan 8.210 nan 0.000 0.405 385 E N 0.549 120.778 120.200 0.049 0.000 2.150 385 E HA -0.206 4.144 4.350 -0.001 0.000 0.193 385 E C 2.122 178.756 176.600 0.058 0.000 0.985 385 E CA 0.958 57.388 56.400 0.049 0.000 0.814 385 E CB -0.438 29.282 29.700 0.033 0.000 0.752 385 E HN 0.349 nan 8.360 nan 0.000 0.466 386 L N 1.084 122.339 121.223 0.054 0.000 2.012 386 L HA -0.144 4.196 4.340 -0.001 0.000 0.210 386 L C 2.220 179.136 176.870 0.076 0.000 1.073 386 L CA 1.411 56.286 54.840 0.058 0.000 0.748 386 L CB -0.409 41.680 42.059 0.050 0.000 0.891 386 L HN 0.022 nan 8.230 nan 0.000 0.431 387 I N -1.449 119.173 120.570 0.087 0.000 2.202 387 I HA -0.302 3.868 4.170 -0.001 0.000 0.242 387 I C 2.318 178.536 176.117 0.169 0.000 1.091 387 I CA 1.084 62.458 61.300 0.124 0.000 1.368 387 I CB -0.349 37.718 38.000 0.112 0.000 1.058 387 I HN 0.267 nan 8.210 nan 0.000 0.410 388 M N 0.164 119.860 119.600 0.159 0.000 2.213 388 M HA -0.175 4.305 4.480 -0.001 0.000 0.263 388 M C 1.822 178.252 176.300 0.217 0.000 1.062 388 M CA 1.675 57.081 55.300 0.176 0.000 1.105 388 M CB -1.354 31.326 32.600 0.132 0.000 1.385 388 M HN 0.306 nan 8.290 nan 0.000 0.417 389 N N -0.213 118.580 118.700 0.156 0.000 2.349 389 N HA -0.049 4.690 4.740 -0.001 0.000 0.180 389 N C 1.559 177.164 175.510 0.159 0.000 1.024 389 N CA 0.940 54.083 53.050 0.155 0.000 0.869 389 N CB 0.075 38.603 38.487 0.069 0.000 1.022 389 N HN 0.306 nan 8.380 nan 0.000 0.433 390 E N -0.021 120.236 120.200 0.094 0.000 2.340 390 E HA 0.164 4.514 4.350 -0.001 0.000 0.198 390 E C 1.594 178.208 176.600 0.022 0.000 0.961 390 E CA 0.179 56.614 56.400 0.057 0.000 0.905 390 E CB 0.514 30.242 29.700 0.047 0.000 0.884 390 E HN 0.219 nan 8.360 nan 0.000 0.491 391 I N 0.497 121.084 120.570 0.029 0.000 2.729 391 I HA 0.114 4.284 4.170 -0.001 0.000 0.256 391 I C 1.430 177.483 176.117 -0.108 0.000 1.115 391 I CA 0.126 61.435 61.300 0.015 0.000 1.446 391 I CB -0.510 37.551 38.000 0.103 0.000 1.176 391 I HN 0.108 nan 8.210 nan 0.000 0.446 392 M N 2.132 121.616 119.600 -0.194 0.000 2.252 392 M HA -0.048 4.431 4.480 -0.001 0.000 0.348 392 M C -0.255 175.584 176.300 -0.768 0.000 1.334 392 M CA 0.280 55.162 55.300 -0.697 0.000 1.071 392 M CB 0.250 32.444 32.600 -0.678 0.000 1.763 392 M HN 0.050 nan 8.290 nan 0.000 0.452 393 D N 2.593 122.594 120.400 -0.664 0.000 2.308 393 D HA 0.110 4.750 4.640 -0.001 0.000 0.251 393 D C -0.187 175.755 176.300 -0.598 0.000 1.127 393 D CA 0.002 53.738 54.000 -0.441 0.000 0.876 393 D CB 0.605 41.393 40.800 -0.021 0.000 1.176 393 D HN 0.594 nan 8.370 nan 0.000 0.446 394 H N 2.555 121.588 119.070 -0.063 0.000 2.649 394 H HA 0.292 4.848 4.556 -0.001 0.000 0.258 394 H C 0.688 175.985 175.328 -0.052 0.000 1.165 394 H CA -0.404 55.607 56.048 -0.062 0.000 1.006 394 H CB 0.615 30.343 29.762 -0.057 0.000 1.743 394 H HN 0.372 nan 8.280 nan 0.000 0.609 395 G N 1.596 110.398 108.800 0.005 0.000 2.557 395 G HA2 0.402 4.361 3.960 -0.001 0.000 0.302 395 G HA3 0.402 4.361 3.960 -0.001 0.000 0.302 395 G C -2.165 172.709 174.900 -0.044 0.000 1.311 395 G CA -1.190 43.901 45.100 -0.015 0.000 1.030 395 G HN -0.032 nan 8.290 nan 0.000 0.509 396 P HA 0.239 nan 4.420 nan 0.000 0.269 396 P C -2.133 175.103 177.300 -0.107 0.000 1.215 396 P CA -0.783 62.276 63.100 -0.069 0.000 0.780 396 P CB -0.009 31.652 31.700 -0.064 0.000 0.898 397 P HA 0.089 nan 4.420 nan 0.000 0.270 397 P C -0.927 176.266 177.300 -0.179 0.000 1.223 397 P CA 0.087 63.095 63.100 -0.154 0.000 0.785 397 P CB 0.441 32.062 31.700 -0.132 0.000 0.923 398 V N 2.403 122.170 119.914 -0.245 0.000 2.555 398 V HA 0.362 4.482 4.120 -0.001 0.000 0.302 398 V C 0.408 176.317 176.094 -0.310 0.000 1.038 398 V CA -0.704 61.440 62.300 -0.259 0.000 0.887 398 V CB 1.546 33.182 31.823 -0.311 0.000 0.991 398 V HN 0.648 nan 8.190 nan 0.000 0.434 399 N N 2.064 120.618 118.700 -0.244 0.000 2.443 399 N HA 0.260 5.000 4.740 -0.001 0.000 0.293 399 N C 0.504 175.892 175.510 -0.204 0.000 1.159 399 N CA -0.550 52.359 53.050 -0.236 0.000 0.904 399 N CB 1.879 40.309 38.487 -0.095 0.000 1.214 399 N HN 0.658 nan 8.380 nan 0.000 0.513 400 W N 0.712 121.990 121.300 -0.037 0.000 2.342 400 W HA -0.051 4.608 4.660 -0.001 0.000 0.297 400 W C 2.090 178.591 176.519 -0.029 0.000 1.213 400 W CA 0.183 57.509 57.345 -0.031 0.000 1.251 400 W CB 0.141 29.591 29.460 -0.016 0.000 1.136 400 W HN 0.586 nan 8.180 nan 0.000 0.526 401 E N 0.524 120.833 120.200 0.181 0.000 2.338 401 E HA -0.165 4.185 4.350 -0.001 0.000 0.197 401 E C 1.009 177.641 176.600 0.054 0.000 1.007 401 E CA 0.962 57.424 56.400 0.103 0.000 0.849 401 E CB -0.181 29.561 29.700 0.072 0.000 0.774 401 E HN 0.294 nan 8.360 nan 0.000 0.506 402 D N -0.034 120.380 120.400 0.022 0.000 2.348 402 D HA -0.017 4.623 4.640 -0.001 0.000 0.216 402 D C 0.446 176.748 176.300 0.003 0.000 0.970 402 D CA 0.513 54.508 54.000 -0.008 0.000 0.889 402 D CB 0.242 41.009 40.800 -0.054 0.000 0.912 402 D HN 0.238 nan 8.370 nan 0.000 0.524 403 I N 1.114 121.707 120.570 0.039 0.000 2.328 403 I HA 0.298 4.467 4.170 -0.001 0.000 0.287 403 I C 0.107 176.256 176.117 0.053 0.000 1.012 403 I CA -0.808 60.520 61.300 0.047 0.000 1.195 403 I CB 1.612 39.666 38.000 0.090 0.000 1.350 403 I HN -0.214 nan 8.210 nan 0.000 0.464 404 A N 5.048 127.887 122.820 0.032 0.000 2.363 404 A HA 0.764 5.083 4.320 -0.001 0.000 0.270 404 A C 0.777 178.373 177.584 0.019 0.000 1.121 404 A CA 0.537 52.590 52.037 0.026 0.000 0.800 404 A CB 0.300 19.313 19.000 0.021 0.000 1.052 404 A HN 1.064 nan 8.150 nan 0.000 0.493 405 G N 0.420 109.229 108.800 0.015 0.000 2.539 405 G HA2 0.125 4.084 3.960 -0.001 0.000 0.256 405 G HA3 0.125 4.084 3.960 -0.001 0.000 0.256 405 G C 0.747 175.650 174.900 0.006 0.000 1.233 405 G CA 1.094 46.196 45.100 0.004 0.000 0.936 405 G HN 2.566 nan 8.290 nan 0.000 0.571 406 V N -3.675 116.235 119.914 -0.008 0.000 5.257 406 V HA -0.287 3.833 4.120 -0.001 0.000 0.265 406 V C 1.234 177.337 176.094 0.015 0.000 0.646 406 V CA 2.970 65.270 62.300 0.000 0.000 0.650 406 V CB -2.209 29.612 31.823 -0.005 0.000 0.424 406 V HN 1.297 nan 8.190 nan 0.000 0.862 407 E N 0.702 120.914 120.200 0.019 0.000 2.051 407 E HA -0.052 4.297 4.350 -0.001 0.000 0.192 407 E C 1.427 178.032 176.600 0.008 0.000 0.991 407 E CA 1.838 58.238 56.400 -0.000 0.000 0.799 407 E CB -0.248 29.458 29.700 0.011 0.000 0.748 407 E HN 0.877 nan 8.360 nan 0.000 0.449 408 F N 1.126 121.038 119.950 -0.063 0.000 2.075 408 F HA -0.198 4.328 4.527 -0.001 0.000 0.297 408 F C 2.149 177.914 175.800 -0.057 0.000 1.113 408 F CA 1.640 59.607 58.000 -0.055 0.000 1.218 408 F CB -0.629 38.354 39.000 -0.028 0.000 0.984 408 F HN 0.022 nan 8.300 nan 0.000 0.472 409 A N 0.211 123.005 122.820 -0.043 0.000 1.908 409 A HA -0.228 4.091 4.320 -0.001 0.000 0.218 409 A C 2.237 179.705 177.584 -0.194 0.000 1.181 409 A CA 2.054 54.013 52.037 -0.129 0.000 0.627 409 A CB -0.747 18.270 19.000 0.028 0.000 0.818 409 A HN 0.502 nan 8.150 nan 0.000 0.445 410 K N -0.384 119.909 120.400 -0.178 0.000 2.026 410 K HA -0.024 4.296 4.320 -0.001 0.000 0.208 410 K C 2.351 178.626 176.600 -0.542 0.000 1.048 410 K CA 1.163 57.244 56.287 -0.343 0.000 0.929 410 K CB -0.337 31.986 32.500 -0.294 0.000 0.713 410 K HN 0.434 nan 8.250 nan 0.000 0.439 411 A N 0.884 123.449 122.820 -0.425 0.000 1.877 411 A HA -0.162 4.157 4.320 -0.001 0.000 0.216 411 A C 2.237 179.576 177.584 -0.409 0.000 1.186 411 A CA 2.106 53.899 52.037 -0.407 0.000 0.620 411 A CB -1.050 17.772 19.000 -0.296 0.000 0.822 411 A HN 0.269 nan 8.150 nan 0.000 0.443 412 T N 0.391 114.652 114.554 -0.488 0.000 2.708 412 T HA -0.111 4.238 4.350 -0.001 0.000 0.266 412 T C 1.811 176.355 174.700 -0.260 0.000 1.037 412 T CA 1.599 63.433 62.100 -0.445 0.000 1.146 412 T CB -0.418 68.033 68.868 -0.695 0.000 0.865 412 T HN 0.415 nan 8.240 nan 0.000 0.435 413 I N 0.589 121.032 120.570 -0.211 0.000 2.252 413 I HA -0.166 4.004 4.170 -0.001 0.000 0.245 413 I C 2.564 178.668 176.117 -0.020 0.000 1.102 413 I CA 1.280 62.552 61.300 -0.047 0.000 1.385 413 I CB -0.282 37.775 38.000 0.095 0.000 1.064 413 I HN 0.192 nan 8.210 nan 0.000 0.414 414 K N 0.467 120.761 120.400 -0.176 0.000 2.044 414 K HA -0.280 4.039 4.320 -0.001 0.000 0.210 414 K C 2.095 178.658 176.600 -0.060 0.000 1.049 414 K CA 1.953 58.194 56.287 -0.078 0.000 0.927 414 K CB -0.182 32.126 32.500 -0.320 0.000 0.713 414 K HN 0.350 nan 8.250 nan 0.000 0.443 415 E N 0.900 120.975 120.200 -0.208 0.000 2.046 415 E HA -0.143 4.207 4.350 -0.001 0.000 0.190 415 E C 1.913 178.415 176.600 -0.163 0.000 0.982 415 E CA 1.211 57.465 56.400 -0.244 0.000 0.800 415 E CB 0.078 29.635 29.700 -0.239 0.000 0.756 415 E HN 0.450 nan 8.360 nan 0.000 0.449 416 I N -2.530 117.977 120.570 -0.106 0.000 3.783 416 I HA 0.087 4.257 4.170 -0.001 0.000 0.310 416 I C 1.248 177.348 176.117 -0.029 0.000 1.274 416 I CA 0.032 61.294 61.300 -0.062 0.000 1.294 416 I CB 0.716 38.700 38.000 -0.027 0.000 1.051 416 I HN -0.057 nan 8.210 nan 0.000 0.435 417 V N 0.082 119.996 119.914 0.001 0.000 3.001 417 V HA 0.099 4.219 4.120 -0.001 0.000 0.228 417 V C 2.269 178.398 176.094 0.058 0.000 1.204 417 V CA 0.723 63.051 62.300 0.047 0.000 1.247 417 V CB 0.507 32.389 31.823 0.098 0.000 1.093 417 V HN 0.188 nan 8.190 nan 0.000 0.504 418 V N -0.925 119.067 119.914 0.130 0.000 2.270 418 V HA -0.208 3.912 4.120 -0.001 0.000 0.245 418 V C 2.186 178.348 176.094 0.115 0.000 1.043 418 V CA 2.171 64.575 62.300 0.174 0.000 1.014 418 V CB -0.667 31.358 31.823 0.336 0.000 0.645 418 V HN 0.632 nan 8.190 nan 0.000 0.447 419 W N 0.083 121.289 121.300 -0.156 0.000 2.335 419 W HA -0.068 4.591 4.660 -0.001 0.000 0.311 419 W C 0.028 176.264 176.519 -0.472 0.000 1.213 419 W CA 1.692 58.876 57.345 -0.269 0.000 1.274 419 W CB -2.287 26.980 29.460 -0.322 0.000 1.148 419 W HN 0.321 nan 8.180 nan 0.000 0.498 420 P HA -0.218 nan 4.420 nan 0.000 0.215 420 P C 1.800 179.084 177.300 -0.027 0.000 1.153 420 P CA 2.138 65.023 63.100 -0.358 0.000 0.853 420 P CB -0.284 31.272 31.700 -0.240 0.000 0.788 421 M N -1.731 117.861 119.600 -0.013 0.000 2.159 421 M HA -0.136 4.344 4.480 -0.001 0.000 0.263 421 M C 1.994 178.303 176.300 0.016 0.000 1.063 421 M CA 1.683 56.999 55.300 0.026 0.000 1.110 421 M CB -0.812 31.810 32.600 0.037 0.000 1.374 421 M HN -0.057 nan 8.290 nan 0.000 0.411 422 L N -0.780 120.428 121.223 -0.026 0.000 2.156 422 L HA -0.100 4.239 4.340 -0.001 0.000 0.208 422 L C 0.912 177.778 176.870 -0.008 0.000 1.095 422 L CA 0.675 55.479 54.840 -0.060 0.000 0.770 422 L CB -0.083 41.862 42.059 -0.190 0.000 0.914 422 L HN 0.168 nan 8.230 nan 0.000 0.439 423 R N -0.254 120.299 120.500 0.089 0.000 2.681 423 R HA 0.217 4.556 4.340 -0.001 0.000 0.277 423 R C -2.028 174.444 176.300 0.287 0.000 1.563 423 R CA -1.513 54.700 56.100 0.188 0.000 1.673 423 R CB 0.270 30.730 30.300 0.266 0.000 1.258 423 R HN 0.028 nan 8.270 nan 0.000 0.650 424 P HA -0.069 nan 4.420 nan 0.000 0.241 424 P C 0.456 177.828 177.300 0.121 0.000 1.191 424 P CA 0.628 63.829 63.100 0.168 0.000 0.771 424 P CB 0.403 32.168 31.700 0.108 0.000 0.929 425 D N -0.221 120.233 120.400 0.090 0.000 2.219 425 D HA -0.120 4.520 4.640 -0.001 0.000 0.205 425 D C 1.583 177.898 176.300 0.024 0.000 0.970 425 D CA 0.850 54.880 54.000 0.049 0.000 0.851 425 D CB -0.336 40.483 40.800 0.033 0.000 0.943 425 D HN 0.116 nan 8.370 nan 0.000 0.488 426 I N -0.332 120.251 120.570 0.022 0.000 2.729 426 I HA 0.065 4.235 4.170 -0.001 0.000 0.256 426 I C 0.738 176.717 176.117 -0.230 0.000 1.115 426 I CA 0.058 61.276 61.300 -0.137 0.000 1.446 426 I CB -0.966 36.886 38.000 -0.247 0.000 1.176 426 I HN -0.174 nan 8.210 nan 0.000 0.446 427 F N 3.186 123.177 119.950 0.068 0.000 2.541 427 F HA 0.180 4.706 4.527 -0.001 0.000 0.351 427 F C 1.121 176.955 175.800 0.056 0.000 1.209 427 F CA -0.534 57.509 58.000 0.071 0.000 1.277 427 F CB -0.379 38.678 39.000 0.095 0.000 1.632 427 F HN -0.045 nan 8.300 nan 0.000 0.619 428 T N -1.463 113.165 114.554 0.123 0.000 2.918 428 T HA 0.695 5.044 4.350 -0.001 0.000 0.283 428 T C 1.086 175.839 174.700 0.089 0.000 1.001 428 T CA -0.131 62.025 62.100 0.092 0.000 1.041 428 T CB 1.654 70.549 68.868 0.044 0.000 1.028 428 T HN 0.729 nan 8.240 nan 0.000 0.511 429 G N 1.244 110.088 108.800 0.074 0.000 2.665 429 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.326 429 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.326 429 G C 0.585 175.530 174.900 0.075 0.000 1.231 429 G CA 0.497 45.635 45.100 0.063 0.000 0.992 429 G HN 0.818 nan 8.290 nan 0.000 0.549 430 L N 1.919 123.183 121.223 0.069 0.000 2.552 430 L HA 0.247 4.587 4.340 -0.001 0.000 0.227 430 L C 2.811 179.738 176.870 0.094 0.000 1.146 430 L CA 1.407 56.290 54.840 0.071 0.000 0.858 430 L CB -0.431 41.662 42.059 0.056 0.000 0.969 430 L HN 0.510 nan 8.230 nan 0.000 0.451 431 R N -0.705 119.869 120.500 0.124 0.000 2.313 431 R HA 0.153 4.492 4.340 -0.001 0.000 0.199 431 R C 1.191 177.625 176.300 0.224 0.000 0.958 431 R CA 0.292 56.507 56.100 0.191 0.000 1.047 431 R CB -0.180 30.265 30.300 0.242 0.000 0.955 431 R HN 0.327 nan 8.270 nan 0.000 0.481 432 G N 2.684 111.583 108.800 0.165 0.000 2.683 432 G HA2 0.133 4.092 3.960 -0.001 0.000 0.260 432 G HA3 0.133 4.092 3.960 -0.001 0.000 0.260 432 G C -2.147 172.808 174.900 0.092 0.000 1.238 432 G CA -0.900 44.284 45.100 0.141 0.000 0.934 432 G HN -0.033 nan 8.290 nan 0.000 0.534 433 P HA 0.214 nan 4.420 nan 0.000 0.272 433 P C -2.330 175.012 177.300 0.069 0.000 1.230 433 P CA -0.960 62.175 63.100 0.057 0.000 0.788 433 P CB 0.362 32.097 31.700 0.058 0.000 0.949 434 P HA 0.150 nan 4.420 nan 0.000 0.272 434 P C 0.558 177.907 177.300 0.082 0.000 1.230 434 P CA -0.108 63.039 63.100 0.078 0.000 0.788 434 P CB 1.023 32.775 31.700 0.087 0.000 0.949 435 K N -0.043 120.402 120.400 0.076 0.000 2.228 435 K HA 0.140 4.459 4.320 -0.001 0.000 0.202 435 K C 1.183 177.842 176.600 0.098 0.000 1.051 435 K CA 0.946 57.279 56.287 0.076 0.000 0.960 435 K CB -0.073 32.458 32.500 0.050 0.000 0.743 435 K HN 0.668 nan 8.250 nan 0.000 0.458 436 G N 1.285 110.149 108.800 0.106 0.000 2.733 436 G HA2 0.560 4.520 3.960 -0.001 0.000 0.297 436 G HA3 0.560 4.520 3.960 -0.001 0.000 0.297 436 G C -1.295 173.689 174.900 0.140 0.000 1.422 436 G CA -0.794 44.386 45.100 0.134 0.000 0.942 436 G HN 0.151 nan 8.290 nan 0.000 0.510 437 I N -1.153 119.510 120.570 0.155 0.000 2.934 437 I HA 0.886 5.055 4.170 -0.001 0.000 0.306 437 I C -1.741 174.482 176.117 0.175 0.000 1.110 437 I CA -1.486 59.916 61.300 0.169 0.000 1.019 437 I CB 2.500 40.601 38.000 0.168 0.000 1.227 437 I HN 0.471 nan 8.210 nan 0.000 0.434 438 L N 4.853 126.205 121.223 0.214 0.000 2.333 438 L HA 0.631 4.970 4.340 -0.001 0.000 0.280 438 L C -1.360 175.686 176.870 0.293 0.000 1.004 438 L CA -0.342 54.633 54.840 0.225 0.000 0.820 438 L CB 1.611 43.824 42.059 0.257 0.000 1.247 438 L HN 0.603 nan 8.230 nan 0.000 0.416 439 L N 6.067 127.426 121.223 0.227 0.000 2.307 439 L HA 0.606 4.946 4.340 -0.001 0.000 0.284 439 L C -0.810 176.199 176.870 0.231 0.000 1.023 439 L CA -0.613 54.349 54.840 0.203 0.000 0.810 439 L CB 1.196 43.360 42.059 0.174 0.000 1.231 439 L HN 0.650 nan 8.230 nan 0.000 0.423 440 F N 0.592 120.599 119.950 0.095 0.000 2.599 440 F HA 1.011 5.537 4.527 -0.001 0.000 0.311 440 F C 0.015 175.809 175.800 -0.010 0.000 1.076 440 F CA -0.665 57.338 58.000 0.006 0.000 0.937 440 F CB 2.047 41.009 39.000 -0.064 0.000 1.282 440 F HN 0.601 nan 8.300 nan 0.000 0.460 441 G N 0.793 109.498 108.800 -0.159 0.000 2.341 441 G HA2 0.402 4.361 3.960 -0.001 0.000 0.293 441 G HA3 0.402 4.361 3.960 -0.001 0.000 0.293 441 G C -3.598 170.958 174.900 -0.573 0.000 1.298 441 G CA -0.861 43.879 45.100 -0.601 0.000 0.868 441 G HN 0.560 nan 8.290 nan 0.000 0.540 442 P HA 0.395 nan 4.420 nan 0.000 0.274 442 P C -2.723 174.574 177.300 -0.006 0.000 1.256 442 P CA -1.187 61.890 63.100 -0.038 0.000 0.795 442 P CB 0.033 31.796 31.700 0.105 0.000 1.038 443 P HA 0.096 nan 4.420 nan 0.000 0.269 443 P C 0.789 178.101 177.300 0.021 0.000 1.209 443 P CA 1.060 64.181 63.100 0.034 0.000 0.776 443 P CB -0.202 31.521 31.700 0.039 0.000 0.876 444 G N 1.538 110.350 108.800 0.021 0.000 2.176 444 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.252 444 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.252 444 G C 0.605 175.510 174.900 0.008 0.000 1.024 444 G CA 0.569 45.677 45.100 0.013 0.000 0.755 444 G HN 0.672 nan 8.290 nan 0.000 0.507 445 T N -3.272 111.281 114.554 -0.001 0.000 3.069 445 T HA 0.491 4.840 4.350 -0.001 0.000 0.252 445 T C 1.900 176.590 174.700 -0.017 0.000 1.053 445 T CA 1.250 63.339 62.100 -0.019 0.000 0.964 445 T CB 0.802 69.634 68.868 -0.060 0.000 1.005 445 T HN 2.098 nan 8.240 nan 0.000 0.532 446 G N 1.576 110.374 108.800 -0.003 0.000 2.148 446 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.157 446 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.157 446 G C 0.707 175.612 174.900 0.009 0.000 1.012 446 G CA 0.114 45.209 45.100 -0.008 0.000 0.677 446 G HN 0.473 nan 8.290 nan 0.000 0.506 447 K N -0.160 120.272 120.400 0.055 0.000 2.026 447 K HA -0.057 4.263 4.320 -0.001 0.000 0.208 447 K C 2.523 179.198 176.600 0.125 0.000 1.048 447 K CA 1.874 58.253 56.287 0.154 0.000 0.929 447 K CB -0.308 32.334 32.500 0.237 0.000 0.713 447 K HN 0.324 nan 8.250 nan 0.000 0.439 448 T N 2.021 116.555 114.554 -0.034 0.000 2.821 448 T HA -0.111 4.239 4.350 -0.001 0.000 0.267 448 T C 1.763 176.215 174.700 -0.413 0.000 1.046 448 T CA 0.779 62.571 62.100 -0.513 0.000 1.139 448 T CB -0.179 68.481 68.868 -0.346 0.000 0.871 448 T HN 0.021 nan 8.240 nan 0.000 0.454 449 L N 0.937 122.024 121.223 -0.226 0.000 2.046 449 L HA 0.052 4.391 4.340 -0.001 0.000 0.208 449 L C 2.142 178.867 176.870 -0.243 0.000 1.077 449 L CA 1.418 56.123 54.840 -0.224 0.000 0.747 449 L CB -0.633 41.350 42.059 -0.128 0.000 0.896 449 L HN 0.274 nan 8.230 nan 0.000 0.432 450 I N -1.100 119.391 120.570 -0.132 0.000 2.179 450 I HA -0.232 3.938 4.170 -0.001 0.000 0.242 450 I C 2.479 178.525 176.117 -0.119 0.000 1.088 450 I CA 1.299 62.561 61.300 -0.063 0.000 1.357 450 I CB -1.078 36.967 38.000 0.074 0.000 1.051 450 I HN 0.384 nan 8.210 nan 0.000 0.409 451 G N 1.008 109.747 108.800 -0.102 0.000 2.476 451 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.218 451 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.218 451 G C 1.732 176.335 174.900 -0.495 0.000 1.164 451 G CA 0.837 45.917 45.100 -0.033 0.000 0.768 451 G HN 0.329 nan 8.290 nan 0.000 0.560 452 K N -0.626 119.165 120.400 -1.015 0.000 2.097 452 K HA -0.055 4.264 4.320 -0.001 0.000 0.205 452 K C 2.534 178.694 176.600 -0.733 0.000 1.050 452 K CA 0.926 56.389 56.287 -1.373 0.000 0.938 452 K CB -0.447 31.412 32.500 -1.069 0.000 0.718 452 K HN 0.359 nan 8.250 nan 0.000 0.442 453 C N 1.262 120.219 119.300 -0.572 0.000 2.429 453 C HA -0.067 4.392 4.460 -0.001 0.000 0.277 453 C C 2.471 177.100 174.990 -0.602 0.000 1.262 453 C CA 0.415 59.057 59.018 -0.626 0.000 1.733 453 C CB -0.840 26.460 27.740 -0.733 0.000 2.010 453 C HN 0.369 nan 8.230 nan 0.000 0.483 454 I N 1.473 121.820 120.570 -0.373 0.000 2.151 454 I HA -0.225 3.944 4.170 -0.001 0.000 0.243 454 I C 2.843 178.885 176.117 -0.125 0.000 1.080 454 I CA 1.873 63.086 61.300 -0.146 0.000 1.339 454 I CB -0.547 37.474 38.000 0.035 0.000 1.039 454 I HN 0.426 nan 8.210 nan 0.000 0.409 455 A N -0.182 122.546 122.820 -0.155 0.000 1.877 455 A HA -0.194 4.126 4.320 -0.001 0.000 0.216 455 A C 2.485 179.990 177.584 -0.133 0.000 1.186 455 A CA 2.154 54.146 52.037 -0.075 0.000 0.620 455 A CB -0.813 18.175 19.000 -0.019 0.000 0.822 455 A HN 0.372 nan 8.150 nan 0.000 0.443 456 S N -0.273 115.284 115.700 -0.239 0.000 2.359 456 S HA -0.166 4.304 4.470 -0.001 0.000 0.224 456 S C 2.055 176.542 174.600 -0.189 0.000 1.035 456 S CA 1.526 59.592 58.200 -0.225 0.000 1.018 456 S CB -0.281 62.739 63.200 -0.300 0.000 0.876 456 S HN 0.590 nan 8.310 nan 0.000 0.448 457 Q N 0.584 120.240 119.800 -0.240 0.000 2.378 457 Q HA 0.220 4.559 4.340 -0.001 0.000 0.205 457 Q C 1.641 177.609 176.000 -0.053 0.000 0.954 457 Q CA 0.476 56.184 55.803 -0.159 0.000 0.901 457 Q CB -0.177 28.422 28.738 -0.232 0.000 0.981 457 Q HN 0.394 nan 8.270 nan 0.000 0.483 458 S N -0.842 114.829 115.700 -0.049 0.000 2.556 458 S HA 0.229 4.698 4.470 -0.001 0.000 0.216 458 S C 1.131 175.716 174.600 -0.025 0.000 0.970 458 S CA 0.443 58.633 58.200 -0.016 0.000 0.912 458 S CB 0.628 63.838 63.200 0.017 0.000 0.790 458 S HN 0.539 nan 8.310 nan 0.000 0.504 459 G N 1.693 110.469 108.800 -0.040 0.000 2.179 459 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.257 459 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.257 459 G C 0.118 175.014 174.900 -0.007 0.000 1.010 459 G CA 0.184 45.266 45.100 -0.030 0.000 0.736 459 G HN 0.833 nan 8.290 nan 0.000 0.513 460 A N -0.198 122.624 122.820 0.004 0.000 2.282 460 A HA 0.900 5.219 4.320 -0.001 0.000 0.319 460 A C 0.887 178.496 177.584 0.042 0.000 1.121 460 A CA 0.657 52.719 52.037 0.042 0.000 0.836 460 A CB 0.595 19.639 19.000 0.074 0.000 1.146 460 A HN 1.604 nan 8.150 nan 0.000 0.494 461 T N -1.378 113.216 114.554 0.067 0.000 2.868 461 T HA 0.504 4.853 4.350 -0.001 0.000 0.292 461 T C -0.566 174.183 174.700 0.081 0.000 1.028 461 T CA -0.008 62.098 62.100 0.011 0.000 1.059 461 T CB 0.438 69.299 68.868 -0.012 0.000 0.991 461 T HN 0.623 nan 8.240 nan 0.000 0.531 462 F N 1.679 121.464 119.950 -0.275 0.000 2.518 462 F HA 0.663 5.189 4.527 -0.001 0.000 0.323 462 F C -1.865 173.688 175.800 -0.412 0.000 1.129 462 F CA -2.253 55.629 58.000 -0.197 0.000 0.920 462 F CB 1.189 40.077 39.000 -0.187 0.000 1.160 462 F HN 0.581 nan 8.300 nan 0.000 0.440 463 F N 3.601 123.159 119.950 -0.653 0.000 2.507 463 F HA 0.537 5.064 4.527 -0.000 0.000 0.325 463 F C 0.003 175.338 175.800 -0.775 0.000 1.116 463 F CA -0.810 56.857 58.000 -0.554 0.000 0.930 463 F CB 2.167 40.972 39.000 -0.325 0.000 1.146 463 F HN 0.385 nan 8.300 nan 0.000 0.447 464 S N 4.954 120.415 115.700 -0.398 0.000 2.561 464 S HA 0.809 5.279 4.470 -0.001 0.000 0.303 464 S C -1.228 173.363 174.600 -0.015 0.000 1.110 464 S CA -0.466 57.605 58.200 -0.214 0.000 1.034 464 S CB 0.843 63.916 63.200 -0.212 0.000 1.010 464 S HN 0.656 nan 8.310 nan 0.000 0.482 465 I N 2.923 123.526 120.570 0.055 0.000 2.841 465 I HA 0.453 4.623 4.170 -0.001 0.000 0.298 465 I C -0.661 175.475 176.117 0.032 0.000 1.304 465 I CA -0.306 61.013 61.300 0.032 0.000 1.019 465 I CB 2.311 40.315 38.000 0.006 0.000 1.282 465 I HN 0.596 nan 8.210 nan 0.000 0.432 466 S N 4.523 120.236 115.700 0.023 0.000 2.586 466 S HA 0.380 4.849 4.470 -0.001 0.000 0.274 466 S C 1.059 175.638 174.600 -0.035 0.000 1.281 466 S CA 0.055 58.255 58.200 0.000 0.000 1.035 466 S CB 1.738 64.945 63.200 0.012 0.000 0.962 466 S HN 0.751 nan 8.310 nan 0.000 0.512 467 A N 2.580 125.358 122.820 -0.069 0.000 1.978 467 A HA -0.130 4.189 4.320 -0.001 0.000 0.220 467 A C 2.274 179.820 177.584 -0.063 0.000 1.170 467 A CA 2.012 53.991 52.037 -0.096 0.000 0.636 467 A CB -1.087 17.835 19.000 -0.131 0.000 0.810 467 A HN 0.892 nan 8.150 nan 0.000 0.448 468 S N -0.613 115.061 115.700 -0.044 0.000 2.423 468 S HA -0.090 4.379 4.470 -0.001 0.000 0.231 468 S C 1.818 176.407 174.600 -0.019 0.000 1.014 468 S CA 1.441 59.622 58.200 -0.032 0.000 0.965 468 S CB -0.574 62.611 63.200 -0.026 0.000 0.785 468 S HN 0.420 nan 8.310 nan 0.000 0.495 469 S N 1.668 117.361 115.700 -0.012 0.000 2.481 469 S HA 0.251 4.721 4.470 -0.001 0.000 0.231 469 S C 1.486 176.090 174.600 0.008 0.000 0.996 469 S CA 0.533 58.735 58.200 0.002 0.000 0.942 469 S CB -0.429 62.776 63.200 0.009 0.000 0.768 469 S HN 0.480 nan 8.310 nan 0.000 0.520 470 L N 1.599 122.821 121.223 -0.001 0.000 2.478 470 L HA 0.042 4.382 4.340 -0.001 0.000 0.223 470 L C 1.405 178.285 176.870 0.017 0.000 1.140 470 L CA 0.380 55.228 54.840 0.013 0.000 0.842 470 L CB -0.674 41.388 42.059 0.004 0.000 0.953 470 L HN 0.340 nan 8.230 nan 0.000 0.452 471 T N -3.517 111.039 114.554 0.003 0.000 2.918 471 T HA 0.493 4.843 4.350 -0.001 0.000 0.283 471 T C -0.110 174.594 174.700 0.006 0.000 1.001 471 T CA -0.583 61.518 62.100 0.001 0.000 1.041 471 T CB 2.370 71.227 68.868 -0.019 0.000 1.028 471 T HN 0.002 nan 8.240 nan 0.000 0.511 472 S N -0.480 115.222 115.700 0.003 0.000 2.556 472 S HA 0.357 4.827 4.470 -0.001 0.000 0.271 472 S C 0.743 175.297 174.600 -0.075 0.000 1.135 472 S CA -0.736 57.462 58.200 -0.003 0.000 0.858 472 S CB 1.532 64.786 63.200 0.090 0.000 1.114 472 S HN 1.007 nan 8.310 nan 0.000 0.468 473 K N 1.258 121.524 120.400 -0.224 0.000 2.283 473 K HA 0.040 4.360 4.320 -0.001 0.000 0.202 473 K C -0.173 176.227 176.600 -0.334 0.000 1.048 473 K CA 0.317 56.382 56.287 -0.371 0.000 0.948 473 K CB -0.141 31.985 32.500 -0.623 0.000 0.742 473 K HN 0.547 nan 8.250 nan 0.000 0.458 474 W N 2.103 123.404 121.300 0.002 0.000 2.316 474 W HA 0.284 4.943 4.660 -0.001 0.000 0.311 474 W C -0.157 176.364 176.519 0.003 0.000 1.217 474 W CA -1.382 55.964 57.345 0.003 0.000 1.199 474 W CB 0.856 30.319 29.460 0.004 0.000 1.202 474 W HN -0.303 nan 8.180 nan 0.000 0.528 475 V N 4.143 124.221 119.914 0.274 0.000 2.584 475 V HA 0.110 4.229 4.120 -0.001 0.000 0.303 475 V C 1.182 177.355 176.094 0.132 0.000 1.035 475 V CA 2.182 64.573 62.300 0.151 0.000 1.172 475 V CB 0.098 31.995 31.823 0.123 0.000 0.896 475 V HN 1.057 nan 8.190 nan 0.000 0.486 476 G N 3.856 112.711 108.800 0.092 0.000 2.205 476 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.261 476 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.261 476 G C 0.747 175.692 174.900 0.075 0.000 0.980 476 G CA 0.380 45.521 45.100 0.069 0.000 0.632 476 G HN 0.644 nan 8.290 nan 0.000 0.533 477 E N 0.336 120.602 120.200 0.110 0.000 2.170 477 E HA 0.051 4.401 4.350 -0.001 0.000 0.191 477 E C 2.640 179.294 176.600 0.089 0.000 0.981 477 E CA 1.143 57.610 56.400 0.112 0.000 0.830 477 E CB -0.670 29.140 29.700 0.183 0.000 0.775 477 E HN 0.525 nan 8.360 nan 0.000 0.470 478 G N 1.590 110.437 108.800 0.079 0.000 2.421 478 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.216 478 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.216 478 G C 1.402 176.339 174.900 0.062 0.000 1.171 478 G CA 0.792 45.929 45.100 0.061 0.000 0.775 478 G HN 0.229 nan 8.290 nan 0.000 0.543 479 E N 0.271 120.505 120.200 0.056 0.000 2.097 479 E HA -0.101 4.249 4.350 -0.001 0.000 0.196 479 E C 2.280 178.912 176.600 0.053 0.000 1.000 479 E CA 1.205 57.635 56.400 0.051 0.000 0.804 479 E CB -0.105 29.617 29.700 0.037 0.000 0.740 479 E HN 0.450 nan 8.360 nan 0.000 0.454 480 K N 0.067 120.498 120.400 0.052 0.000 2.057 480 K HA -0.178 4.142 4.320 -0.001 0.000 0.207 480 K C 2.138 178.773 176.600 0.058 0.000 1.049 480 K CA 1.447 57.763 56.287 0.048 0.000 0.931 480 K CB -0.082 32.445 32.500 0.044 0.000 0.714 480 K HN 0.075 nan 8.250 nan 0.000 0.440 481 M N 0.599 120.239 119.600 0.066 0.000 2.117 481 M HA -0.137 4.342 4.480 -0.001 0.000 0.262 481 M C 1.708 178.065 176.300 0.095 0.000 1.065 481 M CA 1.400 56.742 55.300 0.070 0.000 1.114 481 M CB -0.079 32.560 32.600 0.065 0.000 1.361 481 M HN -0.024 nan 8.290 nan 0.000 0.408 482 V N 0.310 120.297 119.914 0.121 0.000 2.295 482 V HA -0.298 3.822 4.120 -0.001 0.000 0.246 482 V C 2.395 178.630 176.094 0.235 0.000 1.049 482 V CA 2.212 64.638 62.300 0.209 0.000 1.024 482 V CB -0.758 31.182 31.823 0.194 0.000 0.648 482 V HN 0.481 nan 8.190 nan 0.000 0.447 483 R N 0.090 120.663 120.500 0.122 0.000 2.081 483 R HA -0.114 4.226 4.340 -0.001 0.000 0.235 483 R C 2.440 178.802 176.300 0.102 0.000 1.131 483 R CA 1.485 57.638 56.100 0.089 0.000 0.960 483 R CB -0.630 29.691 30.300 0.036 0.000 0.856 483 R HN 0.540 nan 8.270 nan 0.000 0.436 484 A N 1.322 124.189 122.820 0.077 0.000 1.902 484 A HA -0.160 4.160 4.320 -0.001 0.000 0.217 484 A C 2.079 179.676 177.584 0.021 0.000 1.181 484 A CA 1.062 53.128 52.037 0.048 0.000 0.623 484 A CB -0.527 18.497 19.000 0.041 0.000 0.818 484 A HN 0.229 nan 8.150 nan 0.000 0.443 485 L N -1.245 119.994 121.223 0.027 0.000 1.990 485 L HA -0.139 4.201 4.340 -0.001 0.000 0.213 485 L C 2.186 178.904 176.870 -0.254 0.000 1.072 485 L CA 2.083 56.855 54.840 -0.112 0.000 0.755 485 L CB -0.973 41.038 42.059 -0.079 0.000 0.889 485 L HN 0.365 nan 8.230 nan 0.000 0.432 486 F N -0.430 119.436 119.950 -0.140 0.000 2.234 486 F HA -0.090 4.436 4.527 -0.001 0.000 0.299 486 F C 2.425 178.142 175.800 -0.138 0.000 1.087 486 F CA 1.196 59.106 58.000 -0.149 0.000 1.340 486 F CB -0.880 38.062 39.000 -0.096 0.000 1.031 486 F HN 0.208 nan 8.300 nan 0.000 0.500 487 A N -0.386 122.471 122.820 0.062 0.000 1.897 487 A HA -0.082 4.238 4.320 -0.001 0.000 0.215 487 A C 2.312 179.880 177.584 -0.027 0.000 1.181 487 A CA 1.641 53.691 52.037 0.022 0.000 0.620 487 A CB -1.099 17.919 19.000 0.029 0.000 0.821 487 A HN 0.148 nan 8.150 nan 0.000 0.443 488 V N -0.051 119.819 119.914 -0.073 0.000 2.358 488 V HA -0.215 3.905 4.120 -0.001 0.000 0.246 488 V C 3.039 179.044 176.094 -0.148 0.000 1.047 488 V CA 1.798 64.057 62.300 -0.068 0.000 1.035 488 V CB -1.213 30.591 31.823 -0.033 0.000 0.658 488 V HN 0.593 nan 8.190 nan 0.000 0.452 489 A N 0.023 122.576 122.820 -0.444 0.000 1.933 489 A HA -0.239 4.080 4.320 -0.001 0.000 0.218 489 A C 2.376 179.884 177.584 -0.127 0.000 1.175 489 A CA 1.853 53.584 52.037 -0.510 0.000 0.628 489 A CB -0.505 18.025 19.000 -0.784 0.000 0.814 489 A HN 0.504 nan 8.150 nan 0.000 0.444 490 R N -1.071 119.383 120.500 -0.076 0.000 2.091 490 R HA -0.162 4.177 4.340 -0.001 0.000 0.238 490 R C 2.150 178.464 176.300 0.023 0.000 1.136 490 R CA 1.614 57.714 56.100 0.001 0.000 0.959 490 R CB -0.747 29.566 30.300 0.021 0.000 0.856 490 R HN 0.606 nan 8.270 nan 0.000 0.437 491 C N 0.424 119.739 119.300 0.026 0.000 2.432 491 C HA -0.023 4.436 4.460 -0.001 0.000 0.280 491 C C 1.542 176.576 174.990 0.074 0.000 1.353 491 C CA 0.459 59.506 59.018 0.048 0.000 1.766 491 C CB -0.421 27.349 27.740 0.050 0.000 1.924 491 C HN 0.440 nan 8.230 nan 0.000 0.509 492 Q N 0.907 120.772 119.800 0.108 0.000 2.201 492 Q HA 0.117 4.456 4.340 -0.001 0.000 0.236 492 Q C 0.403 176.487 176.000 0.139 0.000 0.857 492 Q CA 0.087 55.983 55.803 0.155 0.000 1.025 492 Q CB -0.076 28.842 28.738 0.299 0.000 1.124 492 Q HN 0.813 nan 8.270 nan 0.000 0.473 493 Q N 0.834 120.690 119.800 0.092 0.000 2.312 493 Q HA 0.468 4.808 4.340 -0.001 0.000 0.236 493 Q C -2.071 173.969 176.000 0.068 0.000 0.965 493 Q CA -1.743 54.109 55.803 0.082 0.000 0.894 493 Q CB 0.290 29.064 28.738 0.060 0.000 1.225 493 Q HN -0.138 nan 8.270 nan 0.000 0.478 494 P HA 0.193 nan 4.420 nan 0.000 0.268 494 P C -1.435 175.928 177.300 0.104 0.000 1.205 494 P CA -0.119 63.025 63.100 0.074 0.000 0.771 494 P CB 0.924 32.660 31.700 0.060 0.000 0.858 495 A N 2.430 125.323 122.820 0.121 0.000 2.449 495 A HA 0.586 4.905 4.320 -0.001 0.000 0.302 495 A C -1.053 176.633 177.584 0.170 0.000 1.048 495 A CA -0.641 51.510 52.037 0.190 0.000 0.708 495 A CB 1.638 20.761 19.000 0.206 0.000 1.274 495 A HN 0.295 nan 8.150 nan 0.000 0.410 496 V N 2.941 123.001 119.914 0.244 0.000 2.417 496 V HA 0.401 4.521 4.120 -0.001 0.000 0.291 496 V C -0.402 175.813 176.094 0.202 0.000 1.024 496 V CA -0.151 62.297 62.300 0.248 0.000 0.861 496 V CB 1.278 33.326 31.823 0.374 0.000 0.985 496 V HN 0.706 nan 8.190 nan 0.000 0.436 497 I N 5.559 126.178 120.570 0.081 0.000 2.328 497 I HA 0.365 4.535 4.170 -0.001 0.000 0.287 497 I C -0.733 175.420 176.117 0.059 0.000 1.012 497 I CA -0.234 61.044 61.300 -0.037 0.000 1.195 497 I CB 0.975 38.811 38.000 -0.272 0.000 1.350 497 I HN 0.531 nan 8.210 nan 0.000 0.464 498 F N 8.266 128.118 119.950 -0.163 0.000 2.415 498 F HA 0.602 5.128 4.527 -0.000 0.000 0.348 498 F C -0.478 175.287 175.800 -0.058 0.000 1.119 498 F CA -0.471 57.499 58.000 -0.049 0.000 1.069 498 F CB 0.805 39.799 39.000 -0.010 0.000 1.124 498 F HN 0.219 nan 8.300 nan 0.000 0.472 499 I N 5.842 126.129 120.570 -0.471 0.000 2.420 499 I HA 0.198 4.367 4.170 -0.001 0.000 0.282 499 I C -0.763 175.067 176.117 -0.477 0.000 1.019 499 I CA -0.721 60.380 61.300 -0.331 0.000 1.130 499 I CB 1.187 39.036 38.000 -0.251 0.000 1.262 499 I HN 0.485 nan 8.210 nan 0.000 0.454 500 D N 5.244 125.492 120.400 -0.253 0.000 2.313 500 D HA 0.085 4.724 4.640 -0.001 0.000 0.247 500 D C 0.642 176.876 176.300 -0.109 0.000 1.094 500 D CA 0.358 54.276 54.000 -0.138 0.000 0.925 500 D CB 0.951 41.814 40.800 0.105 0.000 1.188 500 D HN 0.575 nan 8.370 nan 0.000 0.430 501 E N 1.340 121.492 120.200 -0.080 0.000 2.389 501 E HA -0.251 4.098 4.350 -0.001 0.000 0.243 501 E C 0.850 177.381 176.600 -0.115 0.000 1.154 501 E CA -0.064 56.292 56.400 -0.072 0.000 0.723 501 E CB -0.890 28.783 29.700 -0.045 0.000 1.261 501 E HN 0.598 nan 8.360 nan 0.000 0.390 502 I N 0.497 120.976 120.570 -0.152 0.000 2.614 502 I HA -0.239 3.930 4.170 -0.001 0.000 0.258 502 I C 2.036 178.058 176.117 -0.158 0.000 1.189 502 I CA 1.725 62.909 61.300 -0.194 0.000 1.462 502 I CB -0.138 37.734 38.000 -0.213 0.000 1.092 502 I HN 0.350 nan 8.210 nan 0.000 0.442 503 D N 0.024 120.351 120.400 -0.122 0.000 2.158 503 D HA -0.219 4.421 4.640 -0.001 0.000 0.197 503 D C 1.887 178.129 176.300 -0.096 0.000 0.995 503 D CA 1.575 55.510 54.000 -0.108 0.000 0.846 503 D CB -0.416 40.320 40.800 -0.106 0.000 0.941 503 D HN 0.315 nan 8.370 nan 0.000 0.456 504 S N 0.636 116.279 115.700 -0.095 0.000 2.383 504 S HA -0.052 4.418 4.470 -0.001 0.000 0.227 504 S C 2.039 176.583 174.600 -0.093 0.000 1.026 504 S CA 0.230 58.381 58.200 -0.082 0.000 0.981 504 S CB -0.286 62.870 63.200 -0.074 0.000 0.818 504 S HN 0.295 nan 8.310 nan 0.000 0.472 505 L N 0.824 121.967 121.223 -0.135 0.000 2.056 505 L HA 0.101 4.441 4.340 -0.001 0.000 0.207 505 L C 0.678 177.473 176.870 -0.125 0.000 1.078 505 L CA 1.343 56.083 54.840 -0.167 0.000 0.749 505 L CB -0.063 41.807 42.059 -0.315 0.000 0.901 505 L HN 0.286 nan 8.230 nan 0.000 0.433 506 L N 0.562 121.716 121.223 -0.115 0.000 3.036 506 L HA 0.170 4.510 4.340 -0.001 0.000 0.237 506 L C 0.743 177.588 176.870 -0.042 0.000 1.319 506 L CA -0.581 54.228 54.840 -0.052 0.000 1.112 506 L CB -0.012 42.026 42.059 -0.034 0.000 1.480 506 L HN 0.184 nan 8.230 nan 0.000 0.506 507 S N -0.536 115.136 115.700 -0.046 0.000 2.573 507 S HA 0.325 4.794 4.470 -0.001 0.000 0.277 507 S C 0.142 174.725 174.600 -0.030 0.000 1.346 507 S CA -0.531 57.643 58.200 -0.043 0.000 1.034 507 S CB 1.113 64.288 63.200 -0.041 0.000 0.879 507 S HN 0.507 nan 8.310 nan 0.000 0.528 516 S N 0.864 116.565 115.700 0.001 0.000 2.382 516 S HA -0.133 4.336 4.470 -0.001 0.000 0.228 516 S C 2.051 176.652 174.600 0.002 0.000 1.027 516 S CA 1.810 60.014 58.200 0.005 0.000 0.991 516 S CB -0.328 62.873 63.200 0.003 0.000 0.823 516 S HN 0.264 nan 8.310 nan 0.000 0.469 517 S N 2.353 118.050 115.700 -0.006 0.000 2.356 517 S HA -0.038 4.431 4.470 -0.001 0.000 0.223 517 S C 2.064 176.663 174.600 -0.002 0.000 1.032 517 S CA 1.225 59.419 58.200 -0.010 0.000 1.005 517 S CB -0.383 62.806 63.200 -0.017 0.000 0.867 517 S HN 0.589 nan 8.310 nan 0.000 0.449 518 R N 1.011 121.511 120.500 0.000 0.000 2.083 518 R HA -0.033 4.306 4.340 -0.001 0.000 0.237 518 R C 2.601 178.909 176.300 0.012 0.000 1.137 518 R CA 1.350 57.453 56.100 0.005 0.000 0.951 518 R CB -0.277 30.025 30.300 0.003 0.000 0.851 518 R HN 0.335 nan 8.270 nan 0.000 0.434 519 R N 0.579 121.087 120.500 0.013 0.000 2.073 519 R HA -0.040 4.300 4.340 -0.001 0.000 0.229 519 R C 2.467 178.783 176.300 0.027 0.000 1.120 519 R CA 1.189 57.300 56.100 0.018 0.000 0.967 519 R CB -0.333 29.978 30.300 0.017 0.000 0.862 519 R HN 0.299 nan 8.270 nan 0.000 0.436 520 I N 0.267 120.855 120.570 0.029 0.000 2.439 520 I HA -0.172 3.997 4.170 -0.001 0.000 0.251 520 I C 1.890 178.049 176.117 0.071 0.000 1.139 520 I CA 1.711 63.038 61.300 0.044 0.000 1.438 520 I CB -0.764 37.255 38.000 0.032 0.000 1.085 520 I HN 0.067 nan 8.210 nan 0.000 0.427 521 K N 1.224 121.656 120.400 0.053 0.000 2.026 521 K HA -0.154 4.165 4.320 -0.001 0.000 0.208 521 K C 1.983 178.648 176.600 0.108 0.000 1.048 521 K CA 2.427 58.764 56.287 0.083 0.000 0.929 521 K CB -0.196 32.329 32.500 0.043 0.000 0.713 521 K HN 0.382 nan 8.250 nan 0.000 0.439 522 T N 0.905 115.492 114.554 0.055 0.000 2.684 522 T HA -0.179 4.171 4.350 -0.001 0.000 0.267 522 T C 1.664 176.370 174.700 0.011 0.000 1.036 522 T CA 1.837 63.954 62.100 0.027 0.000 1.148 522 T CB -0.310 68.564 68.868 0.011 0.000 0.863 522 T HN 0.383 nan 8.240 nan 0.000 0.436 523 E N 0.685 120.899 120.200 0.023 0.000 2.077 523 E HA -0.088 4.261 4.350 -0.001 0.000 0.193 523 E C 1.743 178.320 176.600 -0.037 0.000 0.989 523 E CA 0.904 57.298 56.400 -0.009 0.000 0.800 523 E CB -0.547 29.162 29.700 0.015 0.000 0.746 523 E HN 0.506 nan 8.360 nan 0.000 0.452 524 F N 0.593 120.487 119.950 -0.093 0.000 2.134 524 F HA -0.109 4.417 4.527 -0.001 0.000 0.299 524 F C 1.765 177.462 175.800 -0.173 0.000 1.097 524 F CA 1.434 59.361 58.000 -0.122 0.000 1.264 524 F CB -0.259 38.726 39.000 -0.025 0.000 1.001 524 F HN 0.045 nan 8.300 nan 0.000 0.479 525 L N -0.731 120.394 121.223 -0.163 0.000 2.141 525 L HA -0.198 4.142 4.340 -0.001 0.000 0.209 525 L C 2.395 179.101 176.870 -0.274 0.000 1.094 525 L CA 0.783 55.481 54.840 -0.236 0.000 0.763 525 L CB -0.844 41.189 42.059 -0.044 0.000 0.908 525 L HN 0.035 nan 8.230 nan 0.000 0.437 526 V N -0.450 119.330 119.914 -0.224 0.000 2.287 526 V HA -0.294 3.825 4.120 -0.001 0.000 0.248 526 V C 2.606 178.497 176.094 -0.337 0.000 1.053 526 V CA 1.638 63.808 62.300 -0.217 0.000 1.027 526 V CB -0.474 31.256 31.823 -0.155 0.000 0.646 526 V HN 0.497 nan 8.190 nan 0.000 0.447 527 Q N -0.881 118.596 119.800 -0.539 0.000 2.079 527 Q HA -0.140 4.199 4.340 -0.001 0.000 0.200 527 Q C 2.215 177.736 176.000 -0.798 0.000 0.974 527 Q CA 1.352 56.653 55.803 -0.836 0.000 0.840 527 Q CB -0.601 27.193 28.738 -1.573 0.000 0.898 527 Q HN 0.552 nan 8.270 nan 0.000 0.430 528 L N 1.558 122.296 121.223 -0.808 0.000 2.093 528 L HA -0.132 4.208 4.340 -0.001 0.000 0.208 528 L C 1.355 178.067 176.870 -0.262 0.000 1.085 528 L CA 1.850 56.388 54.840 -0.504 0.000 0.755 528 L CB -0.497 41.180 42.059 -0.637 0.000 0.904 528 L HN 0.003 nan 8.230 nan 0.000 0.435 529 D N 0.026 120.278 120.400 -0.246 0.000 2.097 529 D HA -0.009 4.630 4.640 -0.001 0.000 0.197 529 D C 1.332 177.565 176.300 -0.113 0.000 0.984 529 D CA 1.089 55.005 54.000 -0.140 0.000 0.826 529 D CB -0.635 40.095 40.800 -0.118 0.000 0.973 529 D HN 0.436 nan 8.370 nan 0.000 0.460 536 E N 0.545 120.759 120.200 0.024 0.000 2.481 536 E HA 0.052 4.401 4.350 -0.001 0.000 0.195 536 E C -0.397 176.222 176.600 0.033 0.000 1.047 536 E CA 0.075 56.491 56.400 0.027 0.000 0.867 536 E CB 0.201 29.915 29.700 0.023 0.000 0.858 536 E HN 0.486 nan 8.360 nan 0.000 0.513 537 D N 1.255 121.676 120.400 0.034 0.000 2.351 537 D HA 0.096 4.736 4.640 -0.001 0.000 0.251 537 D C 0.059 176.389 176.300 0.050 0.000 1.137 537 D CA 0.197 54.223 54.000 0.043 0.000 0.879 537 D CB 0.696 41.523 40.800 0.046 0.000 1.181 537 D HN -0.092 nan 8.370 nan 0.000 0.448 538 R N 3.039 123.571 120.500 0.053 0.000 2.651 538 R HA 0.394 4.733 4.340 -0.001 0.000 0.282 538 R C -0.526 175.813 176.300 0.064 0.000 1.565 538 R CA -0.388 55.747 56.100 0.059 0.000 1.661 538 R CB 0.469 30.803 30.300 0.056 0.000 1.189 538 R HN 0.373 nan 8.270 nan 0.000 0.621 539 I N 2.130 122.741 120.570 0.069 0.000 2.509 539 I HA 0.352 4.522 4.170 -0.001 0.000 0.293 539 I C -0.817 175.352 176.117 0.087 0.000 1.020 539 I CA -1.271 60.069 61.300 0.067 0.000 1.088 539 I CB 2.310 40.348 38.000 0.063 0.000 1.267 539 I HN 0.136 nan 8.210 nan 0.000 0.430 540 L N 7.777 129.056 121.223 0.094 0.000 2.349 540 L HA 0.567 4.906 4.340 -0.001 0.000 0.278 540 L C -0.951 175.996 176.870 0.128 0.000 0.996 540 L CA -0.413 54.497 54.840 0.117 0.000 0.825 540 L CB 1.731 43.867 42.059 0.130 0.000 1.243 540 L HN 0.287 nan 8.230 nan 0.000 0.412 541 V N 5.945 125.947 119.914 0.148 0.000 2.432 541 V HA 0.414 4.533 4.120 -0.001 0.000 0.275 541 V C -0.246 175.950 176.094 0.171 0.000 1.043 541 V CA -0.527 61.877 62.300 0.173 0.000 0.925 541 V CB 1.534 33.520 31.823 0.272 0.000 0.985 541 V HN 0.536 nan 8.190 nan 0.000 0.466 542 V N 4.845 124.853 119.914 0.157 0.000 2.313 542 V HA 0.592 4.712 4.120 -0.001 0.000 0.278 542 V C 0.749 176.781 176.094 -0.104 0.000 1.017 542 V CA -0.364 62.017 62.300 0.136 0.000 0.823 542 V CB 1.321 33.349 31.823 0.342 0.000 1.010 542 V HN 0.942 nan 8.190 nan 0.000 0.443 543 G N 3.394 112.153 108.800 -0.069 0.000 2.400 543 G HA2 0.709 4.668 3.960 -0.001 0.000 0.301 543 G HA3 0.709 4.668 3.960 -0.001 0.000 0.301 543 G C -0.400 174.367 174.900 -0.222 0.000 1.154 543 G CA -0.075 44.906 45.100 -0.198 0.000 0.852 543 G HN 1.060 nan 8.290 nan 0.000 0.511 544 A N 0.584 123.211 122.820 -0.321 0.000 2.414 544 A HA 0.883 5.203 4.320 -0.001 0.000 0.306 544 A C -0.332 177.207 177.584 -0.074 0.000 1.054 544 A CA -0.580 51.371 52.037 -0.144 0.000 0.724 544 A CB 2.288 21.213 19.000 -0.125 0.000 1.267 544 A HN 1.167 nan 8.150 nan 0.000 0.418 545 T N 0.065 114.625 114.554 0.010 0.000 2.942 545 T HA 0.395 4.745 4.350 -0.001 0.000 0.327 545 T C -0.207 174.526 174.700 0.055 0.000 1.360 545 T CA -0.450 61.650 62.100 -0.000 0.000 1.055 545 T CB 0.946 69.778 68.868 -0.061 0.000 1.261 545 T HN 0.625 nan 8.240 nan 0.000 0.485 546 N N 1.611 120.349 118.700 0.063 0.000 2.280 546 N HA 0.245 4.984 4.740 -0.001 0.000 0.192 546 N C 0.354 175.985 175.510 0.202 0.000 1.109 546 N CA -0.047 53.099 53.050 0.160 0.000 0.855 546 N CB 0.426 39.001 38.487 0.146 0.000 0.974 546 N HN 0.264 nan 8.380 nan 0.000 0.482 547 R N 0.497 121.013 120.500 0.025 0.000 2.674 547 R HA 0.167 4.506 4.340 -0.001 0.000 0.270 547 R C -2.028 174.107 176.300 -0.275 0.000 1.492 547 R CA -1.092 54.950 56.100 -0.095 0.000 1.624 547 R CB 0.973 31.225 30.300 -0.080 0.000 1.307 547 R HN 0.098 nan 8.270 nan 0.000 0.683 548 P HA -0.241 nan 4.420 nan 0.000 0.220 548 P C 1.040 177.762 177.300 -0.965 0.000 1.148 548 P CA 1.111 63.620 63.100 -0.985 0.000 0.803 548 P CB 0.391 30.902 31.700 -1.982 0.000 0.782 549 Q N 0.939 120.279 119.800 -0.766 0.000 2.291 549 Q HA -0.158 4.181 4.340 -0.001 0.000 0.206 549 Q C 1.232 177.133 176.000 -0.165 0.000 0.976 549 Q CA 1.527 57.145 55.803 -0.309 0.000 0.875 549 Q CB -0.883 27.762 28.738 -0.155 0.000 0.927 549 Q HN 0.388 nan 8.270 nan 0.000 0.450 550 E N 0.526 120.611 120.200 -0.191 0.000 2.479 550 E HA 0.215 4.565 4.350 -0.001 0.000 0.193 550 E C 0.132 176.670 176.600 -0.104 0.000 1.049 550 E CA -0.299 56.030 56.400 -0.119 0.000 0.870 550 E CB 0.304 29.942 29.700 -0.104 0.000 0.944 550 E HN 0.379 nan 8.360 nan 0.000 0.492 551 I N 3.831 124.326 120.570 -0.125 0.000 2.533 551 I HA -0.056 4.113 4.170 -0.001 0.000 0.284 551 I C 0.811 176.899 176.117 -0.048 0.000 1.109 551 I CA -0.338 60.915 61.300 -0.079 0.000 1.412 551 I CB 0.280 38.237 38.000 -0.071 0.000 1.396 551 I HN 0.052 nan 8.210 nan 0.000 0.543 552 D N 5.831 126.213 120.400 -0.029 0.000 2.443 552 D HA -0.125 4.514 4.640 -0.001 0.000 0.239 552 D C 0.893 177.187 176.300 -0.011 0.000 1.136 552 D CA -0.174 53.815 54.000 -0.019 0.000 0.879 552 D CB 1.217 42.013 40.800 -0.008 0.000 1.195 552 D HN 0.726 nan 8.370 nan 0.000 0.443 553 E N 2.707 122.897 120.200 -0.017 0.000 2.097 553 E HA -0.250 4.100 4.350 -0.001 0.000 0.196 553 E C 1.864 178.470 176.600 0.010 0.000 1.000 553 E CA 2.195 58.587 56.400 -0.013 0.000 0.804 553 E CB -0.327 29.369 29.700 -0.006 0.000 0.740 553 E HN 0.598 nan 8.360 nan 0.000 0.454 554 A N 1.017 123.845 122.820 0.014 0.000 1.858 554 A HA -0.019 4.300 4.320 -0.001 0.000 0.216 554 A C 2.546 180.150 177.584 0.033 0.000 1.190 554 A CA 2.123 54.173 52.037 0.021 0.000 0.617 554 A CB -1.274 17.736 19.000 0.017 0.000 0.827 554 A HN 0.470 nan 8.150 nan 0.000 0.443 555 A N -0.654 122.190 122.820 0.040 0.000 1.978 555 A HA -0.209 4.111 4.320 -0.001 0.000 0.220 555 A C 2.252 179.881 177.584 0.074 0.000 1.170 555 A CA 1.730 53.807 52.037 0.067 0.000 0.636 555 A CB -0.555 18.491 19.000 0.075 0.000 0.810 555 A HN 0.517 nan 8.150 nan 0.000 0.448 556 R N -0.331 120.203 120.500 0.056 0.000 2.105 556 R HA -0.112 4.228 4.340 -0.001 0.000 0.239 556 R C 2.179 178.527 176.300 0.080 0.000 1.135 556 R CA 1.394 57.537 56.100 0.072 0.000 0.967 556 R CB -0.233 30.092 30.300 0.042 0.000 0.861 556 R HN 0.550 nan 8.270 nan 0.000 0.442 557 R N -0.224 120.313 120.500 0.061 0.000 2.241 557 R HA -0.056 4.284 4.340 -0.001 0.000 0.224 557 R C 1.915 178.252 176.300 0.062 0.000 1.101 557 R CA 0.759 56.895 56.100 0.059 0.000 0.995 557 R CB -0.028 30.298 30.300 0.043 0.000 0.870 557 R HN 0.111 nan 8.270 nan 0.000 0.463 558 R N 0.368 120.908 120.500 0.067 0.000 2.161 558 R HA 0.085 4.425 4.340 -0.001 0.000 0.213 558 R C 0.810 177.165 176.300 0.091 0.000 1.055 558 R CA 0.682 56.820 56.100 0.064 0.000 0.996 558 R CB -0.034 30.298 30.300 0.054 0.000 0.901 558 R HN 0.194 nan 8.270 nan 0.000 0.456 559 L N 1.348 122.640 121.223 0.116 0.000 2.599 559 L HA 0.270 4.609 4.340 -0.001 0.000 0.241 559 L C 1.062 178.022 176.870 0.151 0.000 1.207 559 L CA -0.396 54.529 54.840 0.141 0.000 0.987 559 L CB 1.523 43.679 42.059 0.161 0.000 1.318 559 L HN -0.249 nan 8.230 nan 0.000 0.458 560 V N 0.379 120.370 119.914 0.129 0.000 2.591 560 V HA -0.107 4.013 4.120 -0.001 0.000 0.249 560 V C 1.215 177.404 176.094 0.158 0.000 1.053 560 V CA 1.231 63.608 62.300 0.129 0.000 1.068 560 V CB -0.279 31.603 31.823 0.099 0.000 0.689 560 V HN 0.587 nan 8.190 nan 0.000 0.462 561 K N 1.406 121.904 120.400 0.164 0.000 2.310 561 K HA 0.402 4.722 4.320 -0.001 0.000 0.290 561 K C -0.403 176.352 176.600 0.259 0.000 1.077 561 K CA 0.103 56.505 56.287 0.191 0.000 0.922 561 K CB 0.423 33.015 32.500 0.154 0.000 1.057 561 K HN 0.299 nan 8.250 nan 0.000 0.479 562 R N 3.135 123.842 120.500 0.344 0.000 2.476 562 R HA 0.421 4.761 4.340 -0.001 0.000 0.305 562 R C -0.971 175.696 176.300 0.610 0.000 0.965 562 R CA -0.444 55.971 56.100 0.525 0.000 0.867 562 R CB 1.141 31.836 30.300 0.658 0.000 1.176 562 R HN 0.335 nan 8.270 nan 0.000 0.447 563 L N 3.110 124.613 121.223 0.466 0.000 2.313 563 L HA 0.432 4.772 4.340 -0.001 0.000 0.283 563 L C -0.854 175.904 176.870 -0.187 0.000 1.013 563 L CA -1.202 53.793 54.840 0.259 0.000 0.816 563 L CB 1.146 43.319 42.059 0.191 0.000 1.236 563 L HN 0.529 nan 8.230 nan 0.000 0.419 564 Y N 5.225 125.203 120.300 -0.537 0.000 2.436 564 Y HA 0.283 4.833 4.550 -0.001 0.000 0.343 564 Y C -0.270 175.388 175.900 -0.403 0.000 1.008 564 Y CA -0.998 56.531 58.100 -0.952 0.000 1.241 564 Y CB 0.422 38.607 38.460 -0.458 0.000 1.153 564 Y HN 0.254 nan 8.280 nan 0.000 0.521 565 I N 10.408 130.750 120.570 -0.380 0.000 2.347 565 I HA 0.268 4.437 4.170 -0.001 0.000 0.283 565 I C -2.419 173.429 176.117 -0.449 0.000 1.058 565 I CA -2.518 58.591 61.300 -0.318 0.000 1.202 565 I CB 0.476 38.393 38.000 -0.138 0.000 1.386 565 I HN 0.438 nan 8.210 nan 0.000 0.475 566 P HA 0.350 nan 4.420 nan 0.000 0.301 566 P C -0.054 177.112 177.300 -0.224 0.000 1.309 566 P CA -0.811 61.939 63.100 -0.583 0.000 0.782 566 P CB 1.225 32.434 31.700 -0.818 0.000 1.282 567 L N 0.864 122.031 121.223 -0.094 0.000 2.514 567 L HA 0.104 4.443 4.340 -0.001 0.000 0.280 567 L C -1.592 175.267 176.870 -0.018 0.000 1.223 567 L CA -1.372 53.463 54.840 -0.008 0.000 0.864 567 L CB -0.827 41.269 42.059 0.062 0.000 1.118 567 L HN 0.291 nan 8.230 nan 0.000 0.494 568 P HA 0.053 nan 4.420 nan 0.000 0.267 568 P C -0.440 176.873 177.300 0.021 0.000 1.205 568 P CA -0.129 62.978 63.100 0.013 0.000 0.765 568 P CB 0.612 32.334 31.700 0.037 0.000 0.828 569 E N 1.793 121.996 120.200 0.005 0.000 2.397 569 E HA 0.117 4.467 4.350 -0.001 0.000 0.254 569 E C 1.600 178.207 176.600 0.012 0.000 1.231 569 E CA -0.204 56.202 56.400 0.010 0.000 0.954 569 E CB 0.487 30.187 29.700 0.000 0.000 1.024 569 E HN 0.428 nan 8.360 nan 0.000 0.481 570 A N 1.265 124.090 122.820 0.008 0.000 1.917 570 A HA -0.249 4.071 4.320 -0.001 0.000 0.219 570 A C 2.168 179.751 177.584 -0.002 0.000 1.182 570 A CA 2.729 54.767 52.037 0.001 0.000 0.633 570 A CB -0.825 18.172 19.000 -0.006 0.000 0.819 570 A HN 0.601 nan 8.150 nan 0.000 0.448 571 S N -0.069 115.630 115.700 -0.002 0.000 2.399 571 S HA 0.085 4.554 4.470 -0.001 0.000 0.231 571 S C 2.008 176.609 174.600 0.001 0.000 1.022 571 S CA 1.281 59.479 58.200 -0.003 0.000 0.983 571 S CB -0.571 62.627 63.200 -0.004 0.000 0.803 571 S HN 0.905 nan 8.310 nan 0.000 0.480 572 A N 2.422 125.245 122.820 0.006 0.000 1.897 572 A HA 0.093 4.413 4.320 -0.001 0.000 0.215 572 A C 2.387 179.982 177.584 0.019 0.000 1.181 572 A CA 0.840 52.883 52.037 0.011 0.000 0.620 572 A CB -0.497 18.509 19.000 0.009 0.000 0.821 572 A HN 0.502 nan 8.150 nan 0.000 0.443 573 R N -0.237 120.277 120.500 0.023 0.000 2.091 573 R HA -0.164 4.175 4.340 -0.001 0.000 0.238 573 R C 2.333 178.644 176.300 0.018 0.000 1.136 573 R CA 1.728 57.847 56.100 0.033 0.000 0.959 573 R CB -0.319 30.000 30.300 0.032 0.000 0.856 573 R HN 0.596 nan 8.270 nan 0.000 0.437 574 K N 1.102 121.503 120.400 0.001 0.000 2.057 574 K HA -0.229 4.090 4.320 -0.001 0.000 0.207 574 K C 2.207 178.804 176.600 -0.005 0.000 1.049 574 K CA 1.550 57.828 56.287 -0.013 0.000 0.931 574 K CB 0.000 32.488 32.500 -0.020 0.000 0.714 574 K HN 0.128 nan 8.250 nan 0.000 0.440 575 Q N 0.500 120.302 119.800 0.003 0.000 2.124 575 Q HA -0.158 4.182 4.340 -0.001 0.000 0.202 575 Q C 2.025 178.035 176.000 0.017 0.000 0.977 575 Q CA 1.581 57.389 55.803 0.008 0.000 0.850 575 Q CB -0.035 28.710 28.738 0.011 0.000 0.901 575 Q HN 0.413 nan 8.270 nan 0.000 0.429 576 I N -0.394 120.191 120.570 0.024 0.000 2.202 576 I HA -0.270 3.900 4.170 -0.001 0.000 0.242 576 I C 2.209 178.353 176.117 0.045 0.000 1.091 576 I CA 0.780 62.101 61.300 0.035 0.000 1.368 576 I CB -0.217 37.812 38.000 0.047 0.000 1.058 576 I HN 0.089 nan 8.210 nan 0.000 0.410 577 V N 1.219 121.159 119.914 0.043 0.000 2.287 577 V HA -0.307 3.812 4.120 -0.001 0.000 0.248 577 V C 2.308 178.425 176.094 0.039 0.000 1.053 577 V CA 1.956 64.287 62.300 0.052 0.000 1.027 577 V CB -0.428 31.384 31.823 -0.020 0.000 0.646 577 V HN 0.327 nan 8.190 nan 0.000 0.447 578 I N 0.268 120.845 120.570 0.012 0.000 2.142 578 I HA -0.287 3.883 4.170 -0.001 0.000 0.240 578 I C 2.558 178.688 176.117 0.021 0.000 1.078 578 I CA 2.109 63.414 61.300 0.009 0.000 1.343 578 I CB -0.652 37.347 38.000 -0.002 0.000 1.046 578 I HN 0.482 nan 8.210 nan 0.000 0.405 579 N N 1.425 120.137 118.700 0.021 0.000 2.061 579 N HA -0.213 4.527 4.740 -0.001 0.000 0.193 579 N C 2.041 177.566 175.510 0.026 0.000 1.030 579 N CA 1.473 54.535 53.050 0.020 0.000 0.856 579 N CB 0.001 38.498 38.487 0.017 0.000 1.023 579 N HN 0.297 nan 8.380 nan 0.000 0.424 580 L N 0.226 121.472 121.223 0.039 0.000 2.131 580 L HA -0.038 4.302 4.340 -0.001 0.000 0.206 580 L C 2.423 179.327 176.870 0.056 0.000 1.087 580 L CA 0.497 55.363 54.840 0.044 0.000 0.767 580 L CB -0.201 41.891 42.059 0.054 0.000 0.917 580 L HN 0.247 nan 8.230 nan 0.000 0.441 581 M N -0.447 119.199 119.600 0.077 0.000 2.394 581 M HA -0.075 4.404 4.480 -0.001 0.000 0.264 581 M C 2.580 178.910 176.300 0.050 0.000 1.073 581 M CA 1.287 56.639 55.300 0.085 0.000 1.111 581 M CB -1.022 31.645 32.600 0.110 0.000 1.401 581 M HN 0.339 nan 8.290 nan 0.000 0.448 582 S N 0.176 115.896 115.700 0.034 0.000 2.447 582 S HA -0.103 4.367 4.470 -0.001 0.000 0.233 582 S C 1.610 176.221 174.600 0.018 0.000 1.006 582 S CA 0.805 59.018 58.200 0.022 0.000 0.957 582 S CB -0.362 62.847 63.200 0.015 0.000 0.773 582 S HN 0.508 nan 8.310 nan 0.000 0.507 583 K N 0.798 121.210 120.400 0.019 0.000 2.444 583 K HA 0.225 4.544 4.320 -0.001 0.000 0.193 583 K C 0.207 176.815 176.600 0.013 0.000 1.024 583 K CA 0.325 56.619 56.287 0.012 0.000 1.077 583 K CB 0.195 32.699 32.500 0.007 0.000 0.833 583 K HN 0.480 nan 8.250 nan 0.000 0.517 584 E N 0.620 120.833 120.200 0.022 0.000 2.355 584 E HA 0.198 4.548 4.350 -0.001 0.000 0.261 584 E C -0.443 176.172 176.600 0.026 0.000 0.943 584 E CA -0.708 55.706 56.400 0.022 0.000 0.806 584 E CB 0.933 30.651 29.700 0.030 0.000 1.286 584 E HN -0.097 nan 8.360 nan 0.000 0.424 585 Q N 0.796 120.610 119.800 0.024 0.000 2.323 585 Q HA 0.263 4.602 4.340 -0.001 0.000 0.257 585 Q C -0.668 175.357 176.000 0.042 0.000 1.022 585 Q CA -0.002 55.817 55.803 0.027 0.000 0.919 585 Q CB 0.764 29.514 28.738 0.020 0.000 1.220 585 Q HN 0.416 nan 8.270 nan 0.000 0.427 586 C N 3.696 123.026 119.300 0.049 0.000 2.608 586 C HA 0.554 5.014 4.460 -0.001 0.000 0.325 586 C C 0.072 175.098 174.990 0.059 0.000 1.147 586 C CA -0.784 58.278 59.018 0.074 0.000 1.359 586 C CB 0.352 28.147 27.740 0.092 0.000 1.912 586 C HN 0.955 nan 8.230 nan 0.000 0.466 587 C N 6.295 125.636 119.300 0.069 0.000 3.075 587 C HA 0.658 5.117 4.460 -0.001 0.000 0.262 587 C C -0.565 174.458 174.990 0.055 0.000 1.371 587 C CA -0.728 58.320 59.018 0.051 0.000 1.594 587 C CB -2.158 25.611 27.740 0.048 0.000 1.849 587 C HN 0.759 nan 8.230 nan 0.000 0.475 588 L N 3.054 124.298 121.223 0.036 0.000 2.309 588 L HA 0.566 4.905 4.340 -0.001 0.000 0.282 588 L C 0.971 177.821 176.870 -0.033 0.000 1.036 588 L CA 0.068 54.908 54.840 0.001 0.000 0.806 588 L CB 1.988 44.022 42.059 -0.041 0.000 1.220 588 L HN 0.725 nan 8.230 nan 0.000 0.429 589 S N 0.396 116.060 115.700 -0.059 0.000 2.614 589 S HA 0.083 4.552 4.470 -0.001 0.000 0.265 589 S C 1.006 175.552 174.600 -0.092 0.000 1.303 589 S CA -0.343 57.815 58.200 -0.070 0.000 1.000 589 S CB 1.008 64.159 63.200 -0.081 0.000 0.935 589 S HN 0.806 nan 8.310 nan 0.000 0.551 590 E N 0.658 120.813 120.200 -0.076 0.000 2.118 590 E HA -0.258 4.092 4.350 -0.001 0.000 0.195 590 E C 1.208 177.747 176.600 -0.101 0.000 0.992 590 E CA 1.567 57.920 56.400 -0.077 0.000 0.804 590 E CB -0.409 29.257 29.700 -0.056 0.000 0.741 590 E HN 0.752 nan 8.360 nan 0.000 0.458 591 E N 1.295 121.426 120.200 -0.115 0.000 2.072 591 E HA -0.128 4.221 4.350 -0.001 0.000 0.191 591 E C 1.900 178.369 176.600 -0.218 0.000 0.985 591 E CA 1.380 57.695 56.400 -0.141 0.000 0.801 591 E CB -0.054 29.567 29.700 -0.131 0.000 0.750 591 E HN 0.429 nan 8.360 nan 0.000 0.452 592 E N 0.194 120.226 120.200 -0.281 0.000 2.110 592 E HA -0.142 4.208 4.350 -0.001 0.000 0.193 592 E C 1.981 178.409 176.600 -0.287 0.000 0.988 592 E CA 0.809 56.940 56.400 -0.448 0.000 0.804 592 E CB -0.114 29.335 29.700 -0.418 0.000 0.745 592 E HN 0.273 nan 8.360 nan 0.000 0.458 593 I N 1.284 121.732 120.570 -0.203 0.000 2.179 593 I HA -0.241 3.929 4.170 -0.001 0.000 0.242 593 I C 2.177 178.216 176.117 -0.129 0.000 1.088 593 I CA 0.881 62.076 61.300 -0.174 0.000 1.357 593 I CB -0.205 37.714 38.000 -0.134 0.000 1.051 593 I HN 0.031 nan 8.210 nan 0.000 0.409 594 E N 0.746 120.876 120.200 -0.116 0.000 2.110 594 E HA -0.245 4.104 4.350 -0.001 0.000 0.193 594 E C 2.108 178.659 176.600 -0.082 0.000 0.988 594 E CA 1.179 57.526 56.400 -0.087 0.000 0.804 594 E CB -0.406 29.246 29.700 -0.080 0.000 0.745 594 E HN 0.587 nan 8.360 nan 0.000 0.458 595 Q N 0.114 119.848 119.800 -0.109 0.000 2.084 595 Q HA -0.087 4.252 4.340 -0.001 0.000 0.202 595 Q C 2.406 178.419 176.000 0.021 0.000 0.978 595 Q CA 0.994 56.757 55.803 -0.068 0.000 0.844 595 Q CB -0.169 28.485 28.738 -0.140 0.000 0.898 595 Q HN 0.285 nan 8.270 nan 0.000 0.426 596 I N -0.182 120.422 120.570 0.056 0.000 2.208 596 I HA -0.286 3.884 4.170 -0.001 0.000 0.245 596 I C 2.179 178.356 176.117 0.100 0.000 1.097 596 I CA 0.892 62.294 61.300 0.170 0.000 1.363 596 I CB -0.254 37.718 38.000 -0.047 0.000 1.051 596 I HN 0.044 nan 8.210 nan 0.000 0.413 597 V N 1.328 121.240 119.914 -0.004 0.000 2.295 597 V HA -0.318 3.801 4.120 -0.001 0.000 0.246 597 V C 2.561 178.627 176.094 -0.047 0.000 1.049 597 V CA 2.331 64.618 62.300 -0.023 0.000 1.024 597 V CB -1.052 30.751 31.823 -0.034 0.000 0.648 597 V HN 0.610 nan 8.190 nan 0.000 0.447 598 Q N 0.298 120.064 119.800 -0.056 0.000 2.096 598 Q HA -0.294 4.046 4.340 -0.001 0.000 0.204 598 Q C 1.994 177.915 176.000 -0.133 0.000 0.982 598 Q CA 2.082 57.839 55.803 -0.076 0.000 0.850 598 Q CB -0.511 28.187 28.738 -0.066 0.000 0.901 598 Q HN 0.640 nan 8.270 nan 0.000 0.422 599 Q N 0.823 120.502 119.800 -0.202 0.000 2.435 599 Q HA -0.005 4.334 4.340 -0.001 0.000 0.207 599 Q C 1.106 176.780 176.000 -0.544 0.000 0.956 599 Q CA 1.099 56.637 55.803 -0.441 0.000 0.917 599 Q CB 0.371 28.631 28.738 -0.796 0.000 0.997 599 Q HN 0.566 nan 8.270 nan 0.000 0.497 600 S N -0.813 114.664 115.700 -0.373 0.000 2.575 600 S HA 0.060 4.529 4.470 -0.001 0.000 0.237 600 S C -0.113 174.296 174.600 -0.319 0.000 0.975 600 S CA -0.586 57.181 58.200 -0.723 0.000 0.960 600 S CB 0.073 62.978 63.200 -0.491 0.000 0.822 600 S HN 0.155 nan 8.310 nan 0.000 0.472 601 D N 2.137 122.464 120.400 -0.122 0.000 2.583 601 D HA 0.295 4.934 4.640 -0.001 0.000 0.232 601 D C 1.118 177.522 176.300 0.173 0.000 1.128 601 D CA 1.404 55.420 54.000 0.026 0.000 0.859 601 D CB 0.105 40.915 40.800 0.017 0.000 1.169 601 D HN 0.596 nan 8.370 nan 0.000 0.481 602 A N 2.471 125.409 122.820 0.197 0.000 3.384 602 A HA -0.238 4.082 4.320 -0.001 0.000 0.260 602 A C 0.410 178.204 177.584 0.349 0.000 1.168 602 A CA 0.432 52.612 52.037 0.239 0.000 1.253 602 A CB -2.412 16.712 19.000 0.207 0.000 1.122 602 A HN 0.436 nan 8.150 nan 0.000 0.934 603 F N 2.021 122.023 119.950 0.086 0.000 2.471 603 F HA 0.479 5.006 4.527 -0.001 0.000 0.353 603 F C 1.529 177.367 175.800 0.062 0.000 1.113 603 F CA -0.227 57.826 58.000 0.088 0.000 1.262 603 F CB 0.884 39.955 39.000 0.117 0.000 1.146 603 F HN 0.546 nan 8.300 nan 0.000 0.578 604 S N 1.268 117.056 115.700 0.147 0.000 2.634 604 S HA 0.368 4.838 4.470 -0.001 0.000 0.261 604 S C 1.378 176.041 174.600 0.105 0.000 1.271 604 S CA -0.310 57.945 58.200 0.092 0.000 0.985 604 S CB 0.982 64.203 63.200 0.036 0.000 0.968 604 S HN 0.791 nan 8.310 nan 0.000 0.568 605 G N 0.274 109.112 108.800 0.063 0.000 2.422 605 G HA2 0.007 3.966 3.960 -0.001 0.000 0.218 605 G HA3 0.007 3.966 3.960 -0.001 0.000 0.218 605 G C 1.532 176.461 174.900 0.048 0.000 1.146 605 G CA 0.765 45.898 45.100 0.055 0.000 0.769 605 G HN 1.091 nan 8.290 nan 0.000 0.547 606 A N 1.114 123.951 122.820 0.029 0.000 1.898 606 A HA -0.031 4.289 4.320 -0.001 0.000 0.216 606 A C 2.097 179.688 177.584 0.012 0.000 1.181 606 A CA 2.006 54.050 52.037 0.012 0.000 0.620 606 A CB -0.379 18.620 19.000 -0.001 0.000 0.819 606 A HN 0.271 nan 8.150 nan 0.000 0.442 607 D N -0.272 120.134 120.400 0.010 0.000 2.104 607 D HA -0.161 4.479 4.640 -0.001 0.000 0.194 607 D C 1.959 178.343 176.300 0.140 0.000 0.994 607 D CA 1.333 55.325 54.000 -0.013 0.000 0.830 607 D CB -0.336 40.374 40.800 -0.151 0.000 0.959 607 D HN 0.252 nan 8.370 nan 0.000 0.452 608 M N 0.531 120.256 119.600 0.209 0.000 2.159 608 M HA -0.089 4.391 4.480 -0.001 0.000 0.263 608 M C 2.191 178.558 176.300 0.111 0.000 1.063 608 M CA 1.143 56.566 55.300 0.204 0.000 1.110 608 M CB -1.328 31.369 32.600 0.162 0.000 1.374 608 M HN -0.031 nan 8.290 nan 0.000 0.411 609 T N 0.015 114.609 114.554 0.067 0.000 2.737 609 T HA -0.190 4.159 4.350 -0.001 0.000 0.265 609 T C 1.823 176.525 174.700 0.003 0.000 1.038 609 T CA 1.437 63.555 62.100 0.030 0.000 1.144 609 T CB -0.226 68.650 68.868 0.015 0.000 0.866 609 T HN 0.458 nan 8.240 nan 0.000 0.434 610 Q N 0.250 120.048 119.800 -0.004 0.000 2.135 610 Q HA -0.144 4.196 4.340 -0.001 0.000 0.204 610 Q C 2.335 178.300 176.000 -0.058 0.000 0.981 610 Q CA 1.239 57.022 55.803 -0.032 0.000 0.856 610 Q CB -0.287 28.430 28.738 -0.036 0.000 0.902 610 Q HN 0.407 nan 8.270 nan 0.000 0.425 611 L N 0.256 121.459 121.223 -0.032 0.000 2.012 611 L HA -0.217 4.123 4.340 -0.001 0.000 0.210 611 L C 2.307 179.042 176.870 -0.225 0.000 1.073 611 L CA 1.898 56.672 54.840 -0.110 0.000 0.748 611 L CB -0.743 41.292 42.059 -0.040 0.000 0.891 611 L HN 0.361 nan 8.230 nan 0.000 0.431 612 C N -0.882 118.356 119.300 -0.102 0.000 2.440 612 C HA -0.063 4.397 4.460 -0.001 0.000 0.278 612 C C 2.842 177.720 174.990 -0.187 0.000 1.295 612 C CA 0.749 59.685 59.018 -0.136 0.000 1.738 612 C CB -0.977 26.796 27.740 0.055 0.000 1.987 612 C HN 0.591 nan 8.230 nan 0.000 0.492 613 R N 1.755 122.182 120.500 -0.121 0.000 2.073 613 R HA -0.077 4.263 4.340 -0.001 0.000 0.234 613 R C 2.046 178.261 176.300 -0.143 0.000 1.134 613 R CA 1.738 57.775 56.100 -0.105 0.000 0.952 613 R CB -0.748 29.511 30.300 -0.069 0.000 0.850 613 R HN 0.445 nan 8.270 nan 0.000 0.433 614 E N 0.255 120.355 120.200 -0.166 0.000 2.110 614 E HA -0.132 4.217 4.350 -0.001 0.000 0.193 614 E C 1.873 178.323 176.600 -0.250 0.000 0.988 614 E CA 1.452 57.747 56.400 -0.175 0.000 0.804 614 E CB -0.432 29.176 29.700 -0.154 0.000 0.745 614 E HN 0.452 nan 8.360 nan 0.000 0.458 615 A N 1.530 124.095 122.820 -0.425 0.000 1.933 615 A HA -0.176 4.143 4.320 -0.001 0.000 0.218 615 A C 2.411 179.795 177.584 -0.333 0.000 1.175 615 A CA 2.104 53.794 52.037 -0.578 0.000 0.628 615 A CB -0.594 17.539 19.000 -1.445 0.000 0.814 615 A HN 0.339 nan 8.150 nan 0.000 0.444 616 S N -0.195 115.358 115.700 -0.246 0.000 2.419 616 S HA -0.028 4.441 4.470 -0.001 0.000 0.233 616 S C 1.586 176.130 174.600 -0.093 0.000 1.016 616 S CA 1.365 59.490 58.200 -0.126 0.000 0.974 616 S CB -0.529 62.620 63.200 -0.084 0.000 0.786 616 S HN 0.454 nan 8.310 nan 0.000 0.492 617 L N 0.948 122.108 121.223 -0.104 0.000 2.592 617 L HA 0.297 4.636 4.340 -0.001 0.000 0.227 617 L C 2.671 179.499 176.870 -0.070 0.000 1.127 617 L CA 0.307 55.103 54.840 -0.074 0.000 0.884 617 L CB -0.786 41.232 42.059 -0.068 0.000 1.065 617 L HN 0.479 nan 8.230 nan 0.000 0.457 618 G N 1.726 110.471 108.800 -0.091 0.000 2.459 618 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.217 618 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.217 618 G C -0.686 174.189 174.900 -0.042 0.000 1.183 618 G CA 0.729 45.786 45.100 -0.072 0.000 0.776 618 G HN 0.295 nan 8.290 nan 0.000 0.552 619 P HA -0.075 nan 4.420 nan 0.000 0.215 619 P C 1.880 179.171 177.300 -0.016 0.000 1.157 619 P CA 0.899 63.990 63.100 -0.016 0.000 0.874 619 P CB -0.089 31.606 31.700 -0.009 0.000 0.790 620 I N -1.281 119.277 120.570 -0.020 0.000 2.439 620 I HA -0.161 4.009 4.170 -0.001 0.000 0.251 620 I C 2.228 178.334 176.117 -0.018 0.000 1.139 620 I CA 1.171 62.460 61.300 -0.017 0.000 1.438 620 I CB -0.356 37.633 38.000 -0.019 0.000 1.085 620 I HN -0.159 nan 8.210 nan 0.000 0.427 621 R N 0.346 120.831 120.500 -0.024 0.000 2.307 621 R HA -0.036 4.304 4.340 -0.001 0.000 0.199 621 R C 2.136 178.425 176.300 -0.018 0.000 1.000 621 R CA 1.161 57.247 56.100 -0.023 0.000 1.023 621 R CB -0.092 30.190 30.300 -0.030 0.000 0.908 621 R HN 0.409 nan 8.270 nan 0.000 0.473 622 S N -0.385 115.306 115.700 -0.016 0.000 2.517 622 S HA 0.151 4.620 4.470 -0.001 0.000 0.214 622 S C 0.762 175.358 174.600 -0.006 0.000 0.991 622 S CA -0.397 57.797 58.200 -0.010 0.000 0.906 622 S CB 0.123 63.318 63.200 -0.008 0.000 0.789 622 S HN 0.056 nan 8.310 nan 0.000 0.513 623 L N 2.494 123.713 121.223 -0.007 0.000 2.485 623 L HA 0.237 4.577 4.340 -0.001 0.000 0.275 623 L C 0.283 177.151 176.870 -0.004 0.000 1.207 623 L CA -0.080 54.757 54.840 -0.004 0.000 0.855 623 L CB 0.277 42.333 42.059 -0.005 0.000 1.114 623 L HN 0.294 nan 8.230 nan 0.000 0.485 624 Q N 1.290 121.088 119.800 -0.003 0.000 2.266 624 Q HA 0.329 4.669 4.340 -0.001 0.000 0.261 624 Q C 0.325 176.324 176.000 -0.002 0.000 0.985 624 Q CA -0.527 55.275 55.803 -0.002 0.000 0.873 624 Q CB 1.604 30.342 28.738 -0.001 0.000 1.306 624 Q HN 0.835 nan 8.270 nan 0.000 0.447 637 R N 3.009 123.514 120.500 0.009 0.000 2.811 637 R HA 0.442 4.781 4.340 -0.001 0.000 0.265 637 R C -2.492 173.819 176.300 0.018 0.000 1.026 637 R CA -0.846 55.263 56.100 0.014 0.000 1.142 637 R CB -0.290 30.021 30.300 0.017 0.000 1.027 637 R HN 0.444 nan 8.270 nan 0.000 0.465 638 P HA 0.125 nan 4.420 nan 0.000 0.274 638 P C -0.269 177.058 177.300 0.045 0.000 1.246 638 P CA -0.487 62.633 63.100 0.033 0.000 0.795 638 P CB 0.406 32.129 31.700 0.038 0.000 1.006 639 I N 0.218 120.822 120.570 0.057 0.000 2.618 639 I HA 0.274 4.443 4.170 -0.001 0.000 0.284 639 I C 0.886 177.086 176.117 0.138 0.000 1.146 639 I CA 0.441 61.790 61.300 0.082 0.000 1.425 639 I CB -0.030 38.027 38.000 0.095 0.000 1.383 639 I HN 0.358 nan 8.210 nan 0.000 0.562 640 A N 4.995 127.910 122.820 0.159 0.000 2.437 640 A HA 0.379 4.699 4.320 -0.001 0.000 0.288 640 A C 0.122 177.891 177.584 0.307 0.000 1.201 640 A CA -0.566 51.588 52.037 0.196 0.000 0.795 640 A CB 0.309 19.390 19.000 0.136 0.000 1.359 640 A HN 0.677 nan 8.150 nan 0.000 0.435 641 Y N 0.235 120.624 120.300 0.148 0.000 2.207 641 Y HA -0.186 4.364 4.550 -0.001 0.000 0.287 641 Y C 1.782 177.800 175.900 0.197 0.000 1.156 641 Y CA 2.330 60.531 58.100 0.168 0.000 1.182 641 Y CB -0.182 38.327 38.460 0.081 0.000 0.979 641 Y HN 0.551 nan 8.280 nan 0.000 0.521 642 I N 0.748 121.338 120.570 0.034 0.000 2.335 642 I HA -0.296 3.873 4.170 -0.001 0.000 0.251 642 I C 1.838 177.935 176.117 -0.034 0.000 1.129 642 I CA 1.801 63.063 61.300 -0.064 0.000 1.402 642 I CB -0.710 37.289 38.000 -0.001 0.000 1.069 642 I HN 0.225 nan 8.210 nan 0.000 0.424 643 D N -0.224 120.189 120.400 0.021 0.000 2.178 643 D HA -0.180 4.459 4.640 -0.001 0.000 0.202 643 D C 2.148 178.366 176.300 -0.137 0.000 0.974 643 D CA 1.394 55.360 54.000 -0.056 0.000 0.841 643 D CB -0.289 40.466 40.800 -0.076 0.000 0.953 643 D HN 0.383 nan 8.370 nan 0.000 0.478 644 F N 1.627 121.534 119.950 -0.072 0.000 2.146 644 F HA -0.086 4.441 4.527 -0.001 0.000 0.298 644 F C 2.513 178.289 175.800 -0.039 0.000 1.096 644 F CA 0.732 58.671 58.000 -0.102 0.000 1.275 644 F CB 0.013 39.007 39.000 -0.010 0.000 1.008 644 F HN -0.192 nan 8.300 nan 0.000 0.480 645 E N 0.274 120.509 120.200 0.059 0.000 2.077 645 E HA -0.171 4.178 4.350 -0.001 0.000 0.193 645 E C 1.857 178.512 176.600 0.092 0.000 0.989 645 E CA 0.959 57.398 56.400 0.064 0.000 0.800 645 E CB -0.632 28.955 29.700 -0.188 0.000 0.746 645 E HN 0.415 nan 8.360 nan 0.000 0.452 646 N N 1.000 119.708 118.700 0.012 0.000 2.142 646 N HA -0.098 4.642 4.740 -0.001 0.000 0.186 646 N C 1.775 177.287 175.510 0.003 0.000 1.023 646 N CA 1.339 54.391 53.050 0.005 0.000 0.852 646 N CB -0.337 38.134 38.487 -0.028 0.000 0.998 646 N HN 0.143 nan 8.380 nan 0.000 0.424 647 A N 0.541 123.323 122.820 -0.063 0.000 1.933 647 A HA -0.066 4.253 4.320 -0.001 0.000 0.218 647 A C 2.073 179.638 177.584 -0.032 0.000 1.175 647 A CA 0.869 52.831 52.037 -0.126 0.000 0.628 647 A CB -1.013 17.794 19.000 -0.322 0.000 0.814 647 A HN 0.223 nan 8.150 nan 0.000 0.444 648 F N -0.133 119.862 119.950 0.075 0.000 2.154 648 F HA -0.223 4.304 4.527 -0.000 0.000 0.301 648 F C 2.614 178.480 175.800 0.111 0.000 1.087 648 F CA 1.654 59.740 58.000 0.143 0.000 1.274 648 F CB -0.089 38.979 39.000 0.114 0.000 1.009 648 F HN 0.140 nan 8.300 nan 0.000 0.485 649 R N -0.871 119.764 120.500 0.225 0.000 2.189 649 R HA -0.072 4.267 4.340 -0.001 0.000 0.218 649 R C 1.900 178.252 176.300 0.086 0.000 1.074 649 R CA 1.496 57.676 56.100 0.134 0.000 0.991 649 R CB -0.490 29.860 30.300 0.083 0.000 0.883 649 R HN 0.217 nan 8.270 nan 0.000 0.457 650 T N -0.113 114.480 114.554 0.065 0.000 2.894 650 T HA -0.005 4.345 4.350 -0.001 0.000 0.258 650 T C 1.868 176.581 174.700 0.022 0.000 1.043 650 T CA 0.813 62.927 62.100 0.024 0.000 1.141 650 T CB 0.182 69.044 68.868 -0.010 0.000 0.873 650 T HN -0.027 nan 8.240 nan 0.000 0.449 651 V N 1.072 121.015 119.914 0.048 0.000 2.500 651 V HA 0.064 4.184 4.120 -0.001 0.000 0.243 651 V C 2.544 178.617 176.094 -0.036 0.000 1.039 651 V CA 1.023 63.321 62.300 -0.003 0.000 1.053 651 V CB -0.496 31.341 31.823 0.023 0.000 0.695 651 V HN 0.262 nan 8.190 nan 0.000 0.463 652 R N 0.618 121.197 120.500 0.131 0.000 2.103 652 R HA -0.184 4.155 4.340 -0.001 0.000 0.242 652 R C -0.248 176.071 176.300 0.031 0.000 1.142 652 R CA 2.101 58.282 56.100 0.135 0.000 0.960 652 R CB -1.298 29.192 30.300 0.317 0.000 0.858 652 R HN 0.432 nan 8.270 nan 0.000 0.439 653 P HA -0.109 nan 4.420 nan 0.000 0.221 653 P C 0.879 178.167 177.300 -0.020 0.000 1.145 653 P CA 1.611 64.718 63.100 0.011 0.000 0.795 653 P CB 0.035 31.743 31.700 0.014 0.000 0.775 654 S N -2.489 113.179 115.700 -0.054 0.000 2.548 654 S HA 0.081 4.551 4.470 -0.001 0.000 0.215 654 S C 0.667 175.204 174.600 -0.106 0.000 0.976 654 S CA -0.190 57.967 58.200 -0.072 0.000 0.908 654 S CB -0.674 62.479 63.200 -0.078 0.000 0.781 654 S HN -0.144 nan 8.310 nan 0.000 0.519 655 V N 3.498 123.322 119.914 -0.150 0.000 2.406 655 V HA 0.619 4.738 4.120 -0.001 0.000 0.272 655 V C 0.137 176.203 176.094 -0.046 0.000 1.043 655 V CA -0.279 61.919 62.300 -0.170 0.000 0.915 655 V CB 0.816 32.409 31.823 -0.384 0.000 0.988 655 V HN 0.610 nan 8.190 nan 0.000 0.466 656 S N 5.170 120.861 115.700 -0.015 0.000 2.599 656 S HA 0.793 5.263 4.470 -0.001 0.000 0.287 656 S C -3.082 171.544 174.600 0.044 0.000 1.105 656 S CA -1.783 56.429 58.200 0.020 0.000 0.899 656 S CB 1.867 65.076 63.200 0.015 0.000 1.100 656 S HN 0.468 nan 8.310 nan 0.000 0.482 657 P HA 0.292 nan 4.420 nan 0.000 0.268 657 P C -0.670 176.672 177.300 0.071 0.000 1.204 657 P CA -0.219 62.921 63.100 0.067 0.000 0.768 657 P CB 0.350 32.084 31.700 0.056 0.000 0.842 658 K N 1.492 121.950 120.400 0.097 0.000 2.211 658 K HA 0.283 4.602 4.320 -0.001 0.000 0.237 658 K C -0.365 176.293 176.600 0.097 0.000 1.002 658 K CA -0.731 55.627 56.287 0.118 0.000 0.885 658 K CB 0.994 33.613 32.500 0.198 0.000 1.136 658 K HN 0.310 nan 8.250 nan 0.000 0.448 659 D N 2.323 122.752 120.400 0.047 0.000 2.517 659 D HA 0.111 4.750 4.640 -0.001 0.000 0.220 659 D C 0.863 177.139 176.300 -0.041 0.000 1.158 659 D CA -0.027 53.952 54.000 -0.034 0.000 0.992 659 D CB -0.211 40.513 40.800 -0.127 0.000 1.058 659 D HN 0.365 nan 8.370 nan 0.000 0.516 660 L N 1.475 122.766 121.223 0.114 0.000 2.217 660 L HA -0.026 4.314 4.340 -0.001 0.000 0.211 660 L C 2.165 179.123 176.870 0.146 0.000 1.107 660 L CA 0.538 55.526 54.840 0.246 0.000 0.783 660 L CB -0.104 42.113 42.059 0.263 0.000 0.919 660 L HN 0.325 nan 8.230 nan 0.000 0.442 661 E N 0.388 120.627 120.200 0.064 0.000 2.085 661 E HA -0.245 4.104 4.350 -0.001 0.000 0.194 661 E C 2.206 178.809 176.600 0.005 0.000 0.994 661 E CA 1.031 57.457 56.400 0.042 0.000 0.801 661 E CB -0.077 29.639 29.700 0.026 0.000 0.743 661 E HN 0.325 nan 8.360 nan 0.000 0.453 662 L N 0.533 121.703 121.223 -0.089 0.000 2.012 662 L HA -0.225 4.114 4.340 -0.001 0.000 0.210 662 L C 1.947 178.760 176.870 -0.095 0.000 1.073 662 L CA 1.912 56.667 54.840 -0.143 0.000 0.748 662 L CB -0.955 40.922 42.059 -0.304 0.000 0.891 662 L HN 0.231 nan 8.230 nan 0.000 0.431 663 Y N 0.717 121.024 120.300 0.012 0.000 2.145 663 Y HA -0.235 4.314 4.550 -0.001 0.000 0.286 663 Y C 2.702 178.487 175.900 -0.192 0.000 1.145 663 Y CA 1.454 59.494 58.100 -0.099 0.000 1.148 663 Y CB -0.174 38.117 38.460 -0.281 0.000 0.981 663 Y HN 0.291 nan 8.280 nan 0.000 0.507 664 E N 0.061 120.270 120.200 0.015 0.000 2.077 664 E HA -0.198 4.151 4.350 -0.001 0.000 0.193 664 E C 1.833 178.494 176.600 0.102 0.000 0.989 664 E CA 1.221 57.661 56.400 0.067 0.000 0.800 664 E CB -0.125 29.658 29.700 0.139 0.000 0.746 664 E HN 0.419 nan 8.360 nan 0.000 0.452 665 N N -0.228 118.533 118.700 0.103 0.000 2.216 665 N HA -0.146 4.593 4.740 -0.001 0.000 0.183 665 N C 1.276 176.863 175.510 0.127 0.000 1.017 665 N CA 0.757 53.859 53.050 0.087 0.000 0.861 665 N CB -0.356 38.173 38.487 0.071 0.000 0.986 665 N HN 0.261 nan 8.380 nan 0.000 0.428 666 W N 2.369 123.689 121.300 0.032 0.000 2.381 666 W HA 0.017 4.676 4.660 -0.001 0.000 0.301 666 W C 2.208 178.784 176.519 0.096 0.000 1.205 666 W CA 1.081 58.477 57.345 0.086 0.000 1.285 666 W CB -0.445 28.981 29.460 -0.055 0.000 1.133 666 W HN 0.132 nan 8.180 nan 0.000 0.521 667 N N 0.239 119.186 118.700 0.412 0.000 2.120 667 N HA -0.233 4.507 4.740 -0.001 0.000 0.188 667 N C 1.673 177.274 175.510 0.153 0.000 1.024 667 N CA 1.538 54.857 53.050 0.449 0.000 0.852 667 N CB -0.175 38.589 38.487 0.461 0.000 1.003 667 N HN 0.168 nan 8.380 nan 0.000 0.424 668 K N -0.390 120.045 120.400 0.059 0.000 2.063 668 K HA -0.068 4.251 4.320 -0.001 0.000 0.208 668 K C 1.991 178.482 176.600 -0.181 0.000 1.048 668 K CA 1.848 58.109 56.287 -0.043 0.000 0.928 668 K CB -0.045 32.434 32.500 -0.035 0.000 0.713 668 K HN 0.202 nan 8.250 nan 0.000 0.442 669 T N -0.605 113.746 114.554 -0.339 0.000 2.937 669 T HA 0.040 4.389 4.350 -0.001 0.000 0.260 669 T C 1.189 175.293 174.700 -0.994 0.000 1.051 669 T CA 0.945 62.617 62.100 -0.714 0.000 1.141 669 T CB 0.006 68.264 68.868 -1.016 0.000 0.879 669 T HN 0.094 nan 8.240 nan 0.000 0.459 670 F N 0.377 119.980 119.950 -0.579 0.000 2.752 670 F HA 0.455 4.982 4.527 -0.001 0.000 0.310 670 F C 1.622 177.171 175.800 -0.419 0.000 1.097 670 F CA -0.747 56.821 58.000 -0.719 0.000 1.238 670 F CB 0.329 38.368 39.000 -1.601 0.000 1.061 670 F HN 0.137 nan 8.300 nan 0.000 0.591 671 G N -0.925 107.849 108.800 -0.043 0.000 2.671 671 G HA2 0.190 4.149 3.960 -0.001 0.000 0.275 671 G HA3 0.190 4.149 3.960 -0.001 0.000 0.275 671 G C 0.449 175.480 174.900 0.219 0.000 1.368 671 G CA -0.229 45.029 45.100 0.263 0.000 1.044 671 G HN 0.136 nan 8.290 nan 0.000 0.543 672 C N -0.516 118.974 119.300 0.316 0.000 2.522 672 C HA 0.361 4.820 4.460 -0.001 0.000 0.271 672 C C 2.253 177.321 174.990 0.129 0.000 1.425 672 C CA 0.581 59.765 59.018 0.276 0.000 1.751 672 C CB -1.094 26.919 27.740 0.455 0.000 1.775 672 C HN 1.322 nan 8.230 nan 0.000 0.557 673 G N 0.389 109.252 108.800 0.105 0.000 2.199 673 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.254 673 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.254 673 G C 0.040 174.856 174.900 -0.139 0.000 0.982 673 G CA 0.555 45.653 45.100 -0.004 0.000 0.632 673 G HN 0.551 nan 8.290 nan 0.000 0.529 674 K N 0.000 120.188 120.400 -0.353 0.000 2.780 674 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 674 K CA 0.000 55.943 56.287 -0.573 0.000 0.838 674 K CB 0.000 31.655 32.500 -1.409 0.000 1.064 674 K HN 0.000 nan 8.250 nan 0.000 0.543