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 3gen_1_A DATA FIRST_RESID 392 DATA SEQUENCE YGSWEIDPKD LTFLKELGXX XFGVVKYGKW RGQYDVAIKM IKEGSMSEDE DATA SEQUENCE FIEEAKVMMN LSHEKLVQLY GVCTKQRPIF IITEYMANGC LLNYLREMRH DATA SEQUENCE RFQTQQLLEM CKDVCEAMEY LESKQFLHRD LAARNCLVND QGVVKVSDFG DATA SEQUENCE LSRYVLDDEY TSSVGSKFPV RWSPPEVLMY SKFSSKSDIW AFGVLMWEIY DATA SEQUENCE SLGKMPYERF TNSETAEHIA QGLRLYRPHL ASEKVYTIMY SCWHEKADER DATA SEQUENCE PTFKILLSNI LDVMDEE 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 392 Y HA 0.000 nan 4.550 nan 0.000 0.201 392 Y C 0.000 175.704 175.900 -0.327 0.000 1.272 392 Y CA 0.000 57.962 58.100 -0.230 0.000 1.940 392 Y CB 0.000 38.361 38.460 -0.165 0.000 1.050 393 G N 0.449 108.938 108.800 -0.518 0.000 2.621 393 G HA2 0.369 4.335 3.960 0.011 0.000 0.271 393 G HA3 0.369 4.335 3.960 0.011 0.000 0.271 393 G C 0.934 175.523 174.900 -0.517 0.000 1.236 393 G CA -0.050 44.588 45.100 -0.769 0.000 0.958 393 G HN 0.809 nan 8.290 nan 0.000 0.512 394 S N -1.357 114.239 115.700 -0.174 0.000 2.419 394 S HA -0.163 4.313 4.470 0.011 0.000 0.233 394 S C 1.789 176.442 174.600 0.088 0.000 1.016 394 S CA 1.732 59.956 58.200 0.041 0.000 0.974 394 S CB -0.512 62.793 63.200 0.174 0.000 0.786 394 S HN 0.907 nan 8.310 nan 0.000 0.492 395 W N 1.351 122.668 121.300 0.028 0.000 3.256 395 W HA 0.509 5.173 4.660 0.007 0.000 0.269 395 W C 0.076 176.625 176.519 0.049 0.000 1.310 395 W CA -0.640 56.715 57.345 0.017 0.000 1.673 395 W CB -0.043 29.405 29.460 -0.021 0.000 1.115 395 W HN 0.023 nan 8.180 nan 0.000 0.686 396 E N 1.758 121.713 120.200 -0.408 0.000 2.145 396 E HA 0.315 4.672 4.350 0.011 0.000 0.270 396 E C -0.655 175.917 176.600 -0.046 0.000 0.906 396 E CA -0.779 55.477 56.400 -0.240 0.000 0.761 396 E CB 2.188 31.667 29.700 -0.368 0.000 1.116 396 E HN 0.098 nan 8.360 nan 0.000 0.408 397 I N 2.011 122.600 120.570 0.032 0.000 2.428 397 I HA 0.054 4.230 4.170 0.011 0.000 0.296 397 I C 0.364 176.472 176.117 -0.015 0.000 0.985 397 I CA -0.586 60.733 61.300 0.031 0.000 1.260 397 I CB 1.081 39.149 38.000 0.113 0.000 1.389 397 I HN 0.334 nan 8.210 nan 0.000 0.484 398 D N 8.691 128.949 120.400 -0.236 0.000 2.339 398 D HA 0.099 4.745 4.640 0.011 0.000 0.256 398 D C -1.503 174.810 176.300 0.022 0.000 1.214 398 D CA -2.069 51.752 54.000 -0.298 0.000 0.877 398 D CB 1.335 41.810 40.800 -0.541 0.000 1.111 398 D HN 0.223 nan 8.370 nan 0.000 0.478 399 P HA -0.136 nan 4.420 nan 0.000 0.222 399 P C 0.696 178.085 177.300 0.148 0.000 1.147 399 P CA 0.889 64.130 63.100 0.235 0.000 0.790 399 P CB 0.328 32.184 31.700 0.260 0.000 0.780 400 K N -0.387 120.052 120.400 0.066 0.000 2.362 400 K HA -0.074 4.252 4.320 0.011 0.000 0.200 400 K C 1.104 177.653 176.600 -0.085 0.000 1.046 400 K CA 0.822 57.114 56.287 0.009 0.000 0.952 400 K CB -0.303 32.197 32.500 0.000 0.000 0.753 400 K HN 0.083 nan 8.250 nan 0.000 0.466 401 D N 0.625 120.950 120.400 -0.126 0.000 2.349 401 D HA 0.032 4.679 4.640 0.011 0.000 0.224 401 D C 0.139 176.275 176.300 -0.273 0.000 1.029 401 D CA 0.538 54.362 54.000 -0.293 0.000 0.879 401 D CB 0.132 40.654 40.800 -0.463 0.000 0.906 401 D HN 0.107 nan 8.370 nan 0.000 0.528 402 L N 0.236 121.351 121.223 -0.180 0.000 2.312 402 L HA 0.338 4.685 4.340 0.011 0.000 0.281 402 L C 0.247 176.824 176.870 -0.488 0.000 1.070 402 L CA -0.160 54.474 54.840 -0.344 0.000 0.805 402 L CB 1.682 43.460 42.059 -0.469 0.000 1.174 402 L HN -0.306 nan 8.230 nan 0.000 0.434 403 T N 2.388 116.622 114.554 -0.533 0.000 2.809 403 T HA 0.506 4.862 4.350 0.011 0.000 0.284 403 T C -0.574 173.803 174.700 -0.539 0.000 0.992 403 T CA -0.366 61.474 62.100 -0.432 0.000 0.957 403 T CB 0.592 69.307 68.868 -0.255 0.000 0.942 403 T HN 0.064 nan 8.240 nan 0.000 0.439 404 F N 2.856 122.738 119.950 -0.113 0.000 2.411 404 F HA 0.435 4.972 4.527 0.017 0.000 0.350 404 F C 1.055 176.788 175.800 -0.111 0.000 1.114 404 F CA -0.879 57.042 58.000 -0.132 0.000 1.135 404 F CB 0.778 39.718 39.000 -0.099 0.000 1.120 404 F HN 0.424 nan 8.300 nan 0.000 0.495 405 L N 2.151 123.386 121.223 0.019 0.000 2.526 405 L HA 0.250 4.596 4.340 0.011 0.000 0.210 405 L C 0.093 177.040 176.870 0.129 0.000 1.048 405 L CA 0.152 55.015 54.840 0.038 0.000 0.852 405 L CB 0.324 42.362 42.059 -0.034 0.000 1.128 405 L HN 0.537 nan 8.230 nan 0.000 0.482 406 K N 0.119 120.624 120.400 0.176 0.000 2.568 406 K HA 0.321 4.648 4.320 0.011 0.000 0.273 406 K C -1.259 175.421 176.600 0.135 0.000 0.951 406 K CA -0.716 55.662 56.287 0.152 0.000 0.854 406 K CB 2.285 34.881 32.500 0.159 0.000 1.424 406 K HN -0.178 nan 8.250 nan 0.000 0.427 407 E N 2.395 122.646 120.200 0.086 0.000 2.289 407 E HA 0.132 4.489 4.350 0.011 0.000 0.278 407 E C -0.099 176.551 176.600 0.083 0.000 1.032 407 E CA -0.378 56.061 56.400 0.066 0.000 0.854 407 E CB 0.741 30.460 29.700 0.031 0.000 1.046 407 E HN 0.648 nan 8.360 nan 0.000 0.409 408 L N 3.460 124.739 121.223 0.093 0.000 2.515 408 L HA 0.398 4.744 4.340 0.011 0.000 0.223 408 L C 0.983 177.895 176.870 0.069 0.000 1.079 408 L CA 0.466 55.367 54.840 0.103 0.000 0.857 408 L CB 0.259 42.409 42.059 0.151 0.000 1.050 408 L HN 0.814 nan 8.230 nan 0.000 0.476 414 G N -0.678 108.105 108.800 -0.028 0.000 2.384 414 G HA2 0.526 4.493 3.960 0.011 0.000 0.150 414 G HA3 0.526 4.493 3.960 0.011 0.000 0.150 414 G C -1.471 173.420 174.900 -0.015 0.000 1.269 414 G CA 0.580 45.672 45.100 -0.014 0.000 1.094 414 G HN 1.447 nan 8.290 nan 0.000 0.467 415 V N 0.003 119.909 119.914 -0.014 0.000 2.914 415 V HA 0.776 4.902 4.120 0.011 0.000 0.314 415 V C -0.231 175.853 176.094 -0.017 0.000 1.084 415 V CA -0.739 61.550 62.300 -0.017 0.000 0.963 415 V CB 1.808 33.612 31.823 -0.031 0.000 1.025 415 V HN 0.850 nan 8.190 nan 0.000 0.432 416 V N 3.194 123.109 119.914 0.001 0.000 2.540 416 V HA 0.554 4.680 4.120 0.011 0.000 0.302 416 V C -0.243 175.879 176.094 0.046 0.000 1.035 416 V CA -0.828 61.486 62.300 0.023 0.000 0.873 416 V CB 1.822 33.673 31.823 0.047 0.000 0.992 416 V HN 0.848 nan 8.190 nan 0.000 0.428 417 K N 2.658 123.093 120.400 0.058 0.000 2.328 417 K HA 0.541 4.867 4.320 0.011 0.000 0.246 417 K C -1.472 175.224 176.600 0.160 0.000 0.955 417 K CA -0.895 55.456 56.287 0.106 0.000 0.817 417 K CB 2.741 35.300 32.500 0.098 0.000 1.208 417 K HN 0.652 nan 8.250 nan 0.000 0.432 418 Y N 0.206 120.518 120.300 0.020 0.000 2.308 418 Y HA 0.544 5.100 4.550 0.010 0.000 0.329 418 Y C -0.071 175.774 175.900 -0.091 0.000 1.111 418 Y CA 0.098 58.127 58.100 -0.117 0.000 1.179 418 Y CB 1.288 39.581 38.460 -0.277 0.000 1.201 418 Y HN 0.713 nan 8.280 nan 0.000 0.483 419 G N 4.558 112.804 108.800 -0.923 0.000 2.619 419 G HA2 0.432 4.398 3.960 0.011 0.000 0.305 419 G HA3 0.432 4.398 3.960 0.011 0.000 0.305 419 G C -1.865 172.588 174.900 -0.746 0.000 1.330 419 G CA -1.217 43.383 45.100 -0.834 0.000 0.789 419 G HN 0.393 nan 8.290 nan 0.000 0.487 420 K N -0.534 119.587 120.400 -0.465 0.000 2.259 420 K HA 0.363 4.690 4.320 0.011 0.000 0.252 420 K C -1.740 174.795 176.600 -0.109 0.000 0.936 420 K CA -0.580 55.560 56.287 -0.245 0.000 0.810 420 K CB 2.903 35.267 32.500 -0.228 0.000 1.143 420 K HN 0.541 nan 8.250 nan 0.000 0.427 421 W N 3.197 124.406 121.300 -0.151 0.000 2.391 421 W HA 0.214 4.880 4.660 0.009 0.000 0.311 421 W C 0.293 176.777 176.519 -0.058 0.000 1.087 421 W CA -0.252 57.028 57.345 -0.109 0.000 1.209 421 W CB 0.665 30.077 29.460 -0.080 0.000 1.273 421 W HN 0.698 nan 8.180 nan 0.000 0.482 422 R N 4.621 124.715 120.500 -0.676 0.000 3.502 422 R HA -0.232 4.115 4.340 0.011 0.000 0.266 422 R C 1.155 177.254 176.300 -0.336 0.000 1.077 422 R CA 1.137 56.858 56.100 -0.631 0.000 0.718 422 R CB -1.757 27.972 30.300 -0.952 0.000 1.120 422 R HN 1.300 nan 8.270 nan 0.000 0.457 423 G N -0.775 107.866 108.800 -0.265 0.000 2.189 423 G HA2 -0.415 3.552 3.960 0.011 0.000 0.267 423 G HA3 -0.415 3.552 3.960 0.011 0.000 0.267 423 G C 0.438 175.202 174.900 -0.226 0.000 0.975 423 G CA 1.048 46.017 45.100 -0.218 0.000 0.644 423 G HN 0.567 nan 8.290 nan 0.000 0.537 424 Q N -1.963 117.668 119.800 -0.281 0.000 2.519 424 Q HA 0.326 4.673 4.340 0.011 0.000 0.248 424 Q C -0.200 175.541 176.000 -0.432 0.000 0.804 424 Q CA -0.187 55.340 55.803 -0.461 0.000 0.979 424 Q CB 0.795 29.044 28.738 -0.815 0.000 1.282 424 Q HN 0.457 nan 8.270 nan 0.000 0.558 425 Y N 2.209 122.540 120.300 0.051 0.000 2.328 425 Y HA 0.284 4.840 4.550 0.010 0.000 0.337 425 Y C -0.582 175.359 175.900 0.068 0.000 1.008 425 Y CA -1.290 56.859 58.100 0.083 0.000 1.129 425 Y CB 0.979 39.507 38.460 0.114 0.000 1.185 425 Y HN 0.013 nan 8.280 nan 0.000 0.476 426 D N 2.956 123.504 120.400 0.246 0.000 2.493 426 D HA 0.272 4.919 4.640 0.011 0.000 0.240 426 D C -0.277 176.182 176.300 0.265 0.000 1.142 426 D CA 0.493 54.628 54.000 0.226 0.000 0.872 426 D CB 0.776 41.814 40.800 0.397 0.000 1.173 426 D HN 0.385 nan 8.370 nan 0.000 0.467 427 V N -1.234 118.764 119.914 0.140 0.000 3.114 427 V HA 0.890 5.016 4.120 0.011 0.000 0.308 427 V C -0.699 175.502 176.094 0.178 0.000 1.168 427 V CA -1.249 61.192 62.300 0.236 0.000 1.015 427 V CB 1.823 33.759 31.823 0.189 0.000 1.050 427 V HN 0.523 nan 8.190 nan 0.000 0.433 428 A N 2.943 125.915 122.820 0.253 0.000 2.312 428 A HA 0.935 5.262 4.320 0.011 0.000 0.326 428 A C -0.748 176.915 177.584 0.131 0.000 1.172 428 A CA -0.615 51.553 52.037 0.217 0.000 0.821 428 A CB 0.787 19.944 19.000 0.262 0.000 1.166 428 A HN 0.979 nan 8.150 nan 0.000 0.493 429 I N 1.821 122.446 120.570 0.093 0.000 2.420 429 I HA 0.281 4.458 4.170 0.011 0.000 0.282 429 I C 0.147 176.269 176.117 0.008 0.000 1.019 429 I CA -0.059 61.266 61.300 0.043 0.000 1.130 429 I CB 1.646 39.656 38.000 0.016 0.000 1.262 429 I HN 0.647 nan 8.210 nan 0.000 0.454 430 K N 7.576 128.001 120.400 0.040 0.000 2.262 430 K HA 0.558 4.885 4.320 0.011 0.000 0.282 430 K C -0.833 175.805 176.600 0.064 0.000 1.066 430 K CA -0.332 55.973 56.287 0.029 0.000 0.901 430 K CB 0.598 33.110 32.500 0.020 0.000 1.089 430 K HN 0.571 nan 8.250 nan 0.000 0.476 431 M N 5.842 125.465 119.600 0.039 0.000 2.129 431 M HA 0.310 4.797 4.480 0.011 0.000 0.348 431 M C -0.506 175.855 176.300 0.101 0.000 1.116 431 M CA -0.818 54.571 55.300 0.148 0.000 1.022 431 M CB 1.208 33.848 32.600 0.066 0.000 1.599 431 M HN 0.319 nan 8.290 nan 0.000 0.449 432 I N 3.518 124.158 120.570 0.117 0.000 2.301 432 I HA 0.231 4.407 4.170 0.011 0.000 0.292 432 I C 0.841 176.979 176.117 0.035 0.000 1.046 432 I CA -0.308 61.009 61.300 0.027 0.000 1.282 432 I CB 0.381 38.361 38.000 -0.034 0.000 1.409 432 I HN 0.727 nan 8.210 nan 0.000 0.484 433 K N 5.962 126.372 120.400 0.017 0.000 2.414 433 K HA 0.059 4.385 4.320 0.011 0.000 0.272 433 K C 0.447 177.056 176.600 0.016 0.000 0.993 433 K CA -0.373 55.925 56.287 0.018 0.000 0.964 433 K CB 0.060 32.565 32.500 0.008 0.000 0.925 433 K HN 0.560 nan 8.250 nan 0.000 0.487 434 E N 0.668 120.879 120.200 0.019 0.000 2.465 434 E HA 0.232 4.588 4.350 0.011 0.000 0.260 434 E C 1.354 177.964 176.600 0.018 0.000 0.980 434 E CA 1.337 57.748 56.400 0.018 0.000 0.927 434 E CB 0.352 30.062 29.700 0.016 0.000 0.934 434 E HN 1.170 nan 8.360 nan 0.000 0.459 435 G N 2.588 111.401 108.800 0.021 0.000 2.184 435 G HA2 -0.386 3.580 3.960 0.011 0.000 0.264 435 G HA3 -0.386 3.580 3.960 0.011 0.000 0.264 435 G C 1.080 175.997 174.900 0.027 0.000 0.975 435 G CA 1.036 46.151 45.100 0.024 0.000 0.642 435 G HN 0.599 nan 8.290 nan 0.000 0.536 436 S N -1.249 114.464 115.700 0.021 0.000 2.446 436 S HA 0.479 4.955 4.470 0.011 0.000 0.225 436 S C 1.077 175.695 174.600 0.030 0.000 1.016 436 S CA 1.217 59.429 58.200 0.019 0.000 0.943 436 S CB 0.200 63.401 63.200 0.001 0.000 0.786 436 S HN 1.018 nan 8.310 nan 0.000 0.508 437 M N 1.288 120.907 119.600 0.030 0.000 2.535 437 M HA 0.488 4.975 4.480 0.011 0.000 0.314 437 M C -0.904 175.445 176.300 0.082 0.000 1.153 437 M CA -0.462 54.867 55.300 0.049 0.000 0.924 437 M CB 2.254 34.844 32.600 -0.015 0.000 1.710 437 M HN 0.047 nan 8.290 nan 0.000 0.451 438 S N 2.490 118.273 115.700 0.138 0.000 3.065 438 S HA 0.096 4.572 4.470 0.011 0.000 0.311 438 S C 0.687 175.368 174.600 0.134 0.000 1.204 438 S CA -0.050 58.238 58.200 0.146 0.000 1.040 438 S CB -0.272 63.053 63.200 0.209 0.000 1.436 438 S HN 0.860 nan 8.310 nan 0.000 0.532 439 E N 2.528 122.789 120.200 0.102 0.000 2.051 439 E HA -0.145 4.212 4.350 0.011 0.000 0.192 439 E C 1.132 177.790 176.600 0.096 0.000 0.991 439 E CA 1.234 57.707 56.400 0.121 0.000 0.799 439 E CB 0.015 29.773 29.700 0.097 0.000 0.748 439 E HN 0.622 nan 8.360 nan 0.000 0.449 440 D N 0.860 121.291 120.400 0.052 0.000 2.123 440 D HA -0.160 4.486 4.640 0.011 0.000 0.196 440 D C 1.776 178.050 176.300 -0.043 0.000 0.992 440 D CA 1.048 55.054 54.000 0.010 0.000 0.833 440 D CB -0.172 40.636 40.800 0.014 0.000 0.954 440 D HN 0.253 nan 8.370 nan 0.000 0.455 441 E N -0.377 119.811 120.200 -0.021 0.000 2.077 441 E HA -0.160 4.197 4.350 0.011 0.000 0.193 441 E C 1.950 178.327 176.600 -0.372 0.000 0.989 441 E CA 0.459 56.813 56.400 -0.076 0.000 0.800 441 E CB -0.210 29.567 29.700 0.127 0.000 0.746 441 E HN 0.244 nan 8.360 nan 0.000 0.452 442 F N 1.499 121.101 119.950 -0.581 0.000 2.134 442 F HA -0.164 4.371 4.527 0.014 0.000 0.299 442 F C 1.915 177.480 175.800 -0.392 0.000 1.097 442 F CA 1.211 58.750 58.000 -0.768 0.000 1.264 442 F CB -0.161 38.574 39.000 -0.441 0.000 1.001 442 F HN -0.094 nan 8.300 nan 0.000 0.479 443 I N 0.194 120.495 120.570 -0.448 0.000 2.226 443 I HA -0.251 3.926 4.170 0.011 0.000 0.245 443 I C 2.388 178.181 176.117 -0.540 0.000 1.100 443 I CA 1.688 62.713 61.300 -0.458 0.000 1.374 443 I CB -0.497 37.430 38.000 -0.122 0.000 1.057 443 I HN 0.149 nan 8.210 nan 0.000 0.413 444 E N 1.181 121.133 120.200 -0.414 0.000 2.077 444 E HA -0.282 4.075 4.350 0.011 0.000 0.193 444 E C 1.932 178.311 176.600 -0.369 0.000 0.989 444 E CA 1.468 57.639 56.400 -0.382 0.000 0.800 444 E CB -0.042 29.517 29.700 -0.235 0.000 0.746 444 E HN 0.339 nan 8.360 nan 0.000 0.452 445 E N -0.185 119.788 120.200 -0.378 0.000 2.152 445 E HA -0.023 4.334 4.350 0.011 0.000 0.192 445 E C 1.788 178.225 176.600 -0.270 0.000 0.983 445 E CA 1.168 57.426 56.400 -0.238 0.000 0.818 445 E CB -0.469 29.139 29.700 -0.152 0.000 0.758 445 E HN 0.303 nan 8.360 nan 0.000 0.467 446 A N 1.039 123.522 122.820 -0.561 0.000 1.948 446 A HA -0.293 4.033 4.320 0.011 0.000 0.220 446 A C 1.997 179.437 177.584 -0.241 0.000 1.177 446 A CA 2.027 53.780 52.037 -0.474 0.000 0.636 446 A CB -0.511 18.085 19.000 -0.672 0.000 0.815 446 A HN 0.260 nan 8.150 nan 0.000 0.449 447 K N -0.598 119.599 120.400 -0.338 0.000 2.097 447 K HA -0.066 4.261 4.320 0.011 0.000 0.206 447 K C 1.799 178.340 176.600 -0.098 0.000 1.049 447 K CA 1.401 57.535 56.287 -0.254 0.000 0.933 447 K CB -0.333 31.907 32.500 -0.434 0.000 0.717 447 K HN 0.348 nan 8.250 nan 0.000 0.442 448 V N 1.411 121.286 119.914 -0.065 0.000 2.379 448 V HA -0.209 3.917 4.120 0.011 0.000 0.245 448 V C 2.170 178.309 176.094 0.075 0.000 1.044 448 V CA 1.610 63.933 62.300 0.038 0.000 1.036 448 V CB -0.377 31.514 31.823 0.113 0.000 0.664 448 V HN 0.317 nan 8.190 nan 0.000 0.453 449 M N -1.194 118.458 119.600 0.087 0.000 2.229 449 M HA -0.139 4.347 4.480 0.011 0.000 0.264 449 M C 2.248 178.603 176.300 0.092 0.000 1.063 449 M CA 1.528 56.899 55.300 0.118 0.000 1.114 449 M CB -0.378 32.323 32.600 0.168 0.000 1.387 449 M HN 0.231 nan 8.290 nan 0.000 0.420 450 M N 0.015 119.652 119.600 0.062 0.000 2.213 450 M HA -0.177 4.309 4.480 0.011 0.000 0.263 450 M C 1.257 177.593 176.300 0.059 0.000 1.062 450 M CA 1.659 57.001 55.300 0.070 0.000 1.105 450 M CB -1.373 31.280 32.600 0.088 0.000 1.385 450 M HN 0.423 nan 8.290 nan 0.000 0.417 451 N N -0.122 118.608 118.700 0.050 0.000 2.467 451 N HA 0.117 4.863 4.740 0.011 0.000 0.184 451 N C -0.023 175.523 175.510 0.061 0.000 1.106 451 N CA -0.252 52.827 53.050 0.049 0.000 0.892 451 N CB 0.324 38.837 38.487 0.043 0.000 0.969 451 N HN 0.253 nan 8.380 nan 0.000 0.454 452 L N 1.408 122.659 121.223 0.046 0.000 2.367 452 L HA 0.187 4.534 4.340 0.011 0.000 0.275 452 L C 0.019 176.905 176.870 0.028 0.000 1.129 452 L CA -0.191 54.695 54.840 0.076 0.000 0.839 452 L CB 0.866 42.870 42.059 -0.090 0.000 1.133 452 L HN 0.030 nan 8.230 nan 0.000 0.453 453 S N 2.161 117.854 115.700 -0.012 0.000 2.689 453 S HA 0.497 4.974 4.470 0.011 0.000 0.274 453 S C -1.106 173.194 174.600 -0.501 0.000 1.176 453 S CA -0.859 57.230 58.200 -0.184 0.000 1.014 453 S CB 1.275 64.423 63.200 -0.087 0.000 1.071 453 S HN 0.737 nan 8.310 nan 0.000 0.478 454 H N 2.274 120.991 119.070 -0.589 0.000 3.085 454 H HA 0.258 4.820 4.556 0.011 0.000 0.356 454 H C 0.586 175.711 175.328 -0.337 0.000 1.178 454 H CA -0.178 55.490 56.048 -0.633 0.000 1.214 454 H CB 2.146 31.308 29.762 -0.999 0.000 1.881 454 H HN 0.870 nan 8.280 nan 0.000 0.538 455 E N 2.161 122.006 120.200 -0.593 0.000 2.265 455 E HA -0.111 4.245 4.350 0.011 0.000 0.196 455 E C 0.223 176.770 176.600 -0.090 0.000 0.996 455 E CA 0.834 57.061 56.400 -0.288 0.000 0.832 455 E CB 0.256 29.776 29.700 -0.300 0.000 0.756 455 E HN 0.194 nan 8.360 nan 0.000 0.491 456 K N 0.463 120.942 120.400 0.133 0.000 2.373 456 K HA 0.305 4.631 4.320 0.011 0.000 0.202 456 K C -0.005 176.621 176.600 0.044 0.000 1.025 456 K CA -0.042 56.315 56.287 0.118 0.000 1.115 456 K CB 0.785 33.378 32.500 0.155 0.000 0.858 456 K HN 0.204 nan 8.250 nan 0.000 0.525 457 L N 1.538 122.763 121.223 0.003 0.000 2.307 457 L HA 0.294 4.640 4.340 0.011 0.000 0.284 457 L C -0.144 176.734 176.870 0.013 0.000 1.023 457 L CA -0.973 53.830 54.840 -0.060 0.000 0.810 457 L CB 2.097 44.007 42.059 -0.248 0.000 1.231 457 L HN -0.267 nan 8.230 nan 0.000 0.423 458 V N 3.848 123.840 119.914 0.129 0.000 2.557 458 V HA -0.091 4.035 4.120 0.011 0.000 0.301 458 V C 0.510 176.655 176.094 0.083 0.000 1.026 458 V CA 0.255 62.609 62.300 0.090 0.000 1.137 458 V CB 0.812 32.696 31.823 0.102 0.000 0.917 458 V HN 0.759 nan 8.190 nan 0.000 0.484 459 Q N 3.796 123.542 119.800 -0.090 0.000 2.288 459 Q HA 0.353 4.699 4.340 0.011 0.000 0.258 459 Q C -0.628 175.186 176.000 -0.309 0.000 0.957 459 Q CA -0.735 54.964 55.803 -0.173 0.000 0.919 459 Q CB 1.182 29.771 28.738 -0.247 0.000 1.185 459 Q HN 0.696 nan 8.270 nan 0.000 0.408 460 L N 5.164 126.313 121.223 -0.122 0.000 2.283 460 L HA 0.152 4.499 4.340 0.011 0.000 0.287 460 L C -0.461 176.375 176.870 -0.058 0.000 1.073 460 L CA 0.308 55.093 54.840 -0.091 0.000 0.822 460 L CB 0.313 42.395 42.059 0.038 0.000 1.186 460 L HN 0.797 nan 8.230 nan 0.000 0.436 461 Y N 4.284 124.575 120.300 -0.016 0.000 2.337 461 Y HA 0.313 4.869 4.550 0.010 0.000 0.293 461 Y C 1.514 177.369 175.900 -0.074 0.000 1.123 461 Y CA 0.094 58.133 58.100 -0.101 0.000 1.201 461 Y CB 0.379 38.717 38.460 -0.203 0.000 1.011 461 Y HN 0.750 nan 8.280 nan 0.000 0.545 462 G N -0.586 108.307 108.800 0.155 0.000 2.324 462 G HA2 0.348 4.315 3.960 0.011 0.000 0.293 462 G HA3 0.348 4.315 3.960 0.011 0.000 0.293 462 G C -1.904 173.113 174.900 0.194 0.000 1.297 462 G CA -0.433 44.757 45.100 0.149 0.000 0.853 462 G HN 0.169 nan 8.290 nan 0.000 0.535 463 V N -3.510 116.534 119.914 0.217 0.000 3.001 463 V HA 0.853 4.980 4.120 0.011 0.000 0.314 463 V C -0.266 175.961 176.094 0.221 0.000 1.099 463 V CA -1.137 61.325 62.300 0.269 0.000 0.989 463 V CB 1.507 33.524 31.823 0.324 0.000 1.040 463 V HN 1.340 nan 8.190 nan 0.000 0.434 464 C N 1.836 121.270 119.300 0.224 0.000 2.316 464 C HA 0.758 5.225 4.460 0.011 0.000 0.324 464 C C 0.998 175.999 174.990 0.020 0.000 1.226 464 C CA 0.237 59.321 59.018 0.111 0.000 1.450 464 C CB 0.354 28.134 27.740 0.068 0.000 2.123 464 C HN 1.095 nan 8.230 nan 0.000 0.454 465 T N 0.631 115.208 114.554 0.039 0.000 3.087 465 T HA 0.110 4.467 4.350 0.011 0.000 0.283 465 T C 1.382 176.082 174.700 -0.000 0.000 0.956 465 T CA 0.241 62.364 62.100 0.038 0.000 0.894 465 T CB -0.076 68.870 68.868 0.129 0.000 1.160 465 T HN 0.665 nan 8.240 nan 0.000 0.532 466 K N 0.886 121.270 120.400 -0.025 0.000 2.288 466 K HA 0.217 4.543 4.320 0.011 0.000 0.201 466 K C 1.292 177.861 176.600 -0.051 0.000 1.048 466 K CA 0.753 57.013 56.287 -0.045 0.000 0.956 466 K CB 0.128 32.582 32.500 -0.077 0.000 0.746 466 K HN 0.489 nan 8.250 nan 0.000 0.461 467 Q N 1.254 121.005 119.800 -0.081 0.000 2.445 467 Q HA 0.513 4.859 4.340 0.011 0.000 0.281 467 Q C -0.925 175.002 176.000 -0.120 0.000 1.101 467 Q CA -0.919 54.828 55.803 -0.093 0.000 0.833 467 Q CB 1.140 29.815 28.738 -0.104 0.000 1.416 467 Q HN 0.103 nan 8.270 nan 0.000 0.451 468 R N 1.258 121.706 120.500 -0.085 0.000 2.670 468 R HA 0.612 4.959 4.340 0.011 0.000 0.289 468 R C -2.374 173.902 176.300 -0.041 0.000 0.965 468 R CA -1.671 54.390 56.100 -0.064 0.000 0.899 468 R CB 2.001 32.288 30.300 -0.020 0.000 1.173 468 R HN 0.716 nan 8.270 nan 0.000 0.456 469 P HA 0.119 nan 4.420 nan 0.000 0.271 469 P C 0.107 177.371 177.300 -0.059 0.000 1.218 469 P CA -0.295 62.823 63.100 0.029 0.000 0.780 469 P CB 0.556 32.332 31.700 0.126 0.000 0.901 470 I N -0.748 119.818 120.570 -0.007 0.000 2.696 470 I HA 0.316 4.493 4.170 0.011 0.000 0.284 470 I C -0.663 175.587 176.117 0.222 0.000 1.129 470 I CA -0.263 61.030 61.300 -0.011 0.000 1.410 470 I CB -0.073 37.978 38.000 0.084 0.000 1.399 470 I HN -0.036 nan 8.210 nan 0.000 0.579 471 F N 5.393 125.423 119.950 0.133 0.000 2.450 471 F HA 0.613 5.144 4.527 0.006 0.000 0.332 471 F C 0.176 176.075 175.800 0.165 0.000 1.093 471 F CA -1.558 56.526 58.000 0.140 0.000 1.003 471 F CB 1.335 40.442 39.000 0.179 0.000 1.151 471 F HN 0.317 nan 8.300 nan 0.000 0.474 472 I N 4.874 125.641 120.570 0.329 0.000 2.355 472 I HA 0.316 4.492 4.170 0.011 0.000 0.288 472 I C -0.734 175.501 176.117 0.196 0.000 0.999 472 I CA -0.528 60.924 61.300 0.254 0.000 1.163 472 I CB 1.223 39.322 38.000 0.167 0.000 1.316 472 I HN 0.217 nan 8.210 nan 0.000 0.454 473 I N 5.814 126.503 120.570 0.199 0.000 2.321 473 I HA 0.393 4.569 4.170 0.011 0.000 0.291 473 I C 0.489 176.673 176.117 0.111 0.000 0.998 473 I CA -0.149 61.258 61.300 0.179 0.000 1.227 473 I CB 1.069 39.192 38.000 0.205 0.000 1.368 473 I HN 0.602 nan 8.210 nan 0.000 0.466 474 T N 1.532 116.119 114.554 0.056 0.000 2.865 474 T HA 0.415 4.772 4.350 0.011 0.000 0.294 474 T C -0.286 174.295 174.700 -0.199 0.000 1.119 474 T CA -0.920 61.060 62.100 -0.198 0.000 1.007 474 T CB 2.030 70.831 68.868 -0.112 0.000 1.225 474 T HN 0.582 nan 8.240 nan 0.000 0.515 475 E N 0.479 120.370 120.200 -0.515 0.000 2.653 475 E HA -0.077 4.280 4.350 0.011 0.000 0.264 475 E C -1.208 175.464 176.600 0.120 0.000 0.949 475 E CA -0.222 56.105 56.400 -0.122 0.000 0.953 475 E CB 0.153 29.747 29.700 -0.177 0.000 0.925 475 E HN 0.607 nan 8.360 nan 0.000 0.475 476 Y N 5.831 126.203 120.300 0.120 0.000 2.336 476 Y HA 0.218 4.774 4.550 0.010 0.000 0.335 476 Y C -0.604 175.338 175.900 0.070 0.000 1.046 476 Y CA -0.823 57.358 58.100 0.135 0.000 1.198 476 Y CB 0.776 39.385 38.460 0.249 0.000 1.182 476 Y HN 0.434 nan 8.280 nan 0.000 0.502 477 M N 7.411 126.717 119.600 -0.489 0.000 2.131 477 M HA 0.327 4.814 4.480 0.011 0.000 0.345 477 M C 0.924 176.793 176.300 -0.719 0.000 1.060 477 M CA -0.352 54.659 55.300 -0.480 0.000 1.011 477 M CB 0.648 33.112 32.600 -0.227 0.000 1.328 477 M HN 0.915 nan 8.290 nan 0.000 0.396 478 A N 3.236 125.557 122.820 -0.832 0.000 1.978 478 A HA -0.152 4.174 4.320 0.011 0.000 0.220 478 A C 1.540 178.956 177.584 -0.279 0.000 1.170 478 A CA 1.848 53.485 52.037 -0.667 0.000 0.636 478 A CB -0.531 18.271 19.000 -0.331 0.000 0.810 478 A HN 0.838 nan 8.150 nan 0.000 0.448 479 N N -1.163 117.391 118.700 -0.242 0.000 2.322 479 N HA 0.372 5.118 4.740 0.011 0.000 0.194 479 N C 0.888 176.331 175.510 -0.112 0.000 1.126 479 N CA 0.405 53.373 53.050 -0.138 0.000 0.845 479 N CB 0.370 38.718 38.487 -0.231 0.000 0.976 479 N HN 0.661 nan 8.380 nan 0.000 0.475 480 G N 0.837 109.556 108.800 -0.136 0.000 2.562 480 G HA2 -0.339 3.627 3.960 0.011 0.000 0.250 480 G HA3 -0.339 3.627 3.960 0.011 0.000 0.250 480 G C 0.147 175.014 174.900 -0.054 0.000 1.269 480 G CA -0.287 44.778 45.100 -0.058 0.000 0.919 480 G HN 0.512 nan 8.290 nan 0.000 0.574 481 C N -0.340 118.962 119.300 0.004 0.000 2.644 481 C HA 0.646 5.112 4.460 0.011 0.000 0.417 481 C C 2.181 177.196 174.990 0.042 0.000 1.304 481 C CA 0.067 59.092 59.018 0.012 0.000 2.035 481 C CB 0.446 28.203 27.740 0.027 0.000 2.673 481 C HN 1.472 nan 8.230 nan 0.000 0.602 482 L N 2.920 124.156 121.223 0.022 0.000 2.042 482 L HA -0.061 4.286 4.340 0.011 0.000 0.210 482 L C 2.115 179.063 176.870 0.130 0.000 1.076 482 L CA 1.860 56.735 54.840 0.058 0.000 0.749 482 L CB -0.972 41.099 42.059 0.020 0.000 0.893 482 L HN 0.904 nan 8.230 nan 0.000 0.432 483 L N 0.023 121.308 121.223 0.103 0.000 2.012 483 L HA -0.228 4.118 4.340 0.011 0.000 0.210 483 L C 2.252 179.204 176.870 0.137 0.000 1.073 483 L CA 1.837 56.748 54.840 0.118 0.000 0.748 483 L CB -1.080 41.043 42.059 0.107 0.000 0.891 483 L HN 0.378 nan 8.230 nan 0.000 0.431 484 N N -1.396 117.387 118.700 0.138 0.000 2.120 484 N HA -0.256 4.490 4.740 0.011 0.000 0.188 484 N C 1.845 177.487 175.510 0.219 0.000 1.024 484 N CA 1.676 54.816 53.050 0.150 0.000 0.852 484 N CB -0.663 37.901 38.487 0.128 0.000 1.003 484 N HN 0.506 nan 8.380 nan 0.000 0.424 485 Y N 1.218 121.584 120.300 0.110 0.000 2.145 485 Y HA -0.127 4.429 4.550 0.011 0.000 0.286 485 Y C 1.995 178.057 175.900 0.269 0.000 1.145 485 Y CA 1.096 59.298 58.100 0.169 0.000 1.148 485 Y CB -0.356 38.143 38.460 0.066 0.000 0.981 485 Y HN -0.069 nan 8.280 nan 0.000 0.507 486 L N 0.565 121.934 121.223 0.244 0.000 2.079 486 L HA -0.201 4.145 4.340 0.011 0.000 0.210 486 L C 2.243 179.224 176.870 0.185 0.000 1.081 486 L CA 1.742 56.681 54.840 0.166 0.000 0.752 486 L CB -1.021 41.074 42.059 0.060 0.000 0.896 486 L HN 0.249 nan 8.230 nan 0.000 0.433 487 R N -0.503 120.082 120.500 0.141 0.000 2.275 487 R HA 0.002 4.348 4.340 0.011 0.000 0.199 487 R C 0.191 176.529 176.300 0.064 0.000 0.989 487 R CA -0.036 56.119 56.100 0.091 0.000 1.016 487 R CB -0.002 30.346 30.300 0.080 0.000 0.918 487 R HN 0.420 nan 8.270 nan 0.000 0.473 488 E N 1.252 121.503 120.200 0.084 0.000 1.944 488 E HA 0.001 4.357 4.350 0.011 0.000 0.272 488 E C 0.698 177.224 176.600 -0.123 0.000 1.195 488 E CA -0.300 56.081 56.400 -0.031 0.000 0.926 488 E CB 0.673 30.337 29.700 -0.059 0.000 1.051 488 E HN 0.028 nan 8.360 nan 0.000 0.404 489 M N 2.168 121.696 119.600 -0.119 0.000 2.374 489 M HA -0.146 4.341 4.480 0.011 0.000 0.264 489 M C 1.928 178.087 176.300 -0.236 0.000 1.067 489 M CA 1.432 56.652 55.300 -0.133 0.000 1.103 489 M CB -0.772 31.779 32.600 -0.081 0.000 1.402 489 M HN 0.440 nan 8.290 nan 0.000 0.444 490 R N -0.630 119.680 120.500 -0.315 0.000 2.159 490 R HA -0.176 4.170 4.340 0.011 0.000 0.237 490 R C 1.629 177.662 176.300 -0.446 0.000 1.131 490 R CA 1.418 57.305 56.100 -0.355 0.000 0.982 490 R CB -1.062 29.018 30.300 -0.366 0.000 0.868 490 R HN 0.419 nan 8.270 nan 0.000 0.453 491 H N 1.215 119.978 119.070 -0.511 0.000 2.456 491 H HA 0.053 4.616 4.556 0.010 0.000 0.296 491 H C 0.392 175.289 175.328 -0.719 0.000 1.079 491 H CA 1.105 56.671 56.048 -0.804 0.000 1.322 491 H CB -0.137 28.627 29.762 -1.663 0.000 1.388 491 H HN 0.202 nan 8.280 nan 0.000 0.538 492 R N -0.122 120.116 120.500 -0.437 0.000 3.188 492 R HA -0.167 4.179 4.340 0.011 0.000 0.247 492 R C -0.903 175.296 176.300 -0.168 0.000 0.918 492 R CA -0.030 55.932 56.100 -0.230 0.000 0.629 492 R CB -2.234 27.975 30.300 -0.153 0.000 1.087 492 R HN 0.042 nan 8.270 nan 0.000 0.462 493 F N 1.026 120.954 119.950 -0.037 0.000 2.563 493 F HA -0.010 4.523 4.527 0.010 0.000 0.363 493 F C 1.755 177.527 175.800 -0.047 0.000 1.123 493 F CA 0.468 58.434 58.000 -0.056 0.000 1.307 493 F CB 0.382 39.320 39.000 -0.102 0.000 1.115 493 F HN 0.129 nan 8.300 nan 0.000 0.592 494 Q N 0.701 120.606 119.800 0.175 0.000 2.312 494 Q HA 0.168 4.515 4.340 0.011 0.000 0.236 494 Q C 1.334 177.375 176.000 0.068 0.000 0.965 494 Q CA 0.120 55.980 55.803 0.095 0.000 0.894 494 Q CB 0.998 29.779 28.738 0.072 0.000 1.225 494 Q HN 0.814 nan 8.270 nan 0.000 0.478 495 T N -2.330 112.259 114.554 0.058 0.000 2.915 495 T HA -0.216 4.140 4.350 0.011 0.000 0.269 495 T C 2.118 176.847 174.700 0.048 0.000 1.071 495 T CA 1.422 63.556 62.100 0.056 0.000 1.132 495 T CB -0.361 68.599 68.868 0.154 0.000 0.878 495 T HN 0.689 nan 8.240 nan 0.000 0.479 496 Q N 1.394 121.227 119.800 0.055 0.000 2.135 496 Q HA -0.199 4.148 4.340 0.011 0.000 0.204 496 Q C 2.254 178.266 176.000 0.020 0.000 0.981 496 Q CA 2.108 57.940 55.803 0.049 0.000 0.856 496 Q CB -1.196 27.571 28.738 0.048 0.000 0.902 496 Q HN 0.857 nan 8.270 nan 0.000 0.425 497 Q N -0.354 119.452 119.800 0.010 0.000 2.079 497 Q HA 0.011 4.358 4.340 0.011 0.000 0.200 497 Q C 2.372 178.283 176.000 -0.149 0.000 0.974 497 Q CA 1.356 57.148 55.803 -0.017 0.000 0.840 497 Q CB -0.149 28.637 28.738 0.081 0.000 0.898 497 Q HN 0.704 nan 8.270 nan 0.000 0.430 498 L N 0.027 121.093 121.223 -0.261 0.000 2.046 498 L HA -0.200 4.146 4.340 0.011 0.000 0.208 498 L C 2.324 179.013 176.870 -0.302 0.000 1.077 498 L CA 0.515 55.063 54.840 -0.486 0.000 0.747 498 L CB -0.466 41.061 42.059 -0.886 0.000 0.896 498 L HN 0.247 nan 8.230 nan 0.000 0.432 499 L N 0.406 121.584 121.223 -0.076 0.000 2.083 499 L HA -0.201 4.145 4.340 0.011 0.000 0.209 499 L C 2.475 179.383 176.870 0.063 0.000 1.083 499 L CA 1.751 56.659 54.840 0.113 0.000 0.752 499 L CB -0.562 41.601 42.059 0.174 0.000 0.899 499 L HN 0.219 nan 8.230 nan 0.000 0.433 500 E N -0.798 119.413 120.200 0.018 0.000 2.110 500 E HA -0.248 4.109 4.350 0.011 0.000 0.193 500 E C 2.144 178.749 176.600 0.009 0.000 0.988 500 E CA 1.759 58.171 56.400 0.020 0.000 0.804 500 E CB -0.195 29.512 29.700 0.011 0.000 0.745 500 E HN 0.513 nan 8.360 nan 0.000 0.458 501 M N -0.584 118.990 119.600 -0.043 0.000 2.117 501 M HA -0.209 4.277 4.480 0.011 0.000 0.262 501 M C 2.462 178.779 176.300 0.029 0.000 1.065 501 M CA 1.358 56.630 55.300 -0.046 0.000 1.114 501 M CB -0.469 32.050 32.600 -0.136 0.000 1.361 501 M HN 0.272 nan 8.290 nan 0.000 0.408 502 C N 0.437 119.771 119.300 0.057 0.000 2.413 502 C HA -0.172 4.294 4.460 0.011 0.000 0.276 502 C C 2.772 177.921 174.990 0.266 0.000 1.248 502 C CA 1.145 60.273 59.018 0.182 0.000 1.742 502 C CB -0.965 26.898 27.740 0.206 0.000 2.017 502 C HN 0.534 nan 8.230 nan 0.000 0.481 503 K N 0.761 121.262 120.400 0.168 0.000 2.057 503 K HA -0.153 4.173 4.320 0.011 0.000 0.206 503 K C 1.538 178.198 176.600 0.100 0.000 1.050 503 K CA 1.769 58.137 56.287 0.136 0.000 0.935 503 K CB -0.219 32.338 32.500 0.095 0.000 0.715 503 K HN 0.374 nan 8.250 nan 0.000 0.439 504 D N 0.343 120.790 120.400 0.079 0.000 2.106 504 D HA -0.173 4.474 4.640 0.011 0.000 0.191 504 D C 1.938 178.271 176.300 0.055 0.000 0.997 504 D CA 1.398 55.431 54.000 0.055 0.000 0.834 504 D CB -0.320 40.497 40.800 0.028 0.000 0.956 504 D HN 0.053 nan 8.370 nan 0.000 0.448 505 V N 0.356 120.334 119.914 0.106 0.000 2.358 505 V HA -0.227 3.899 4.120 0.011 0.000 0.246 505 V C 2.704 178.803 176.094 0.007 0.000 1.047 505 V CA 1.266 63.639 62.300 0.120 0.000 1.035 505 V CB -0.416 31.569 31.823 0.271 0.000 0.658 505 V HN 0.345 nan 8.190 nan 0.000 0.452 506 C N 0.179 119.503 119.300 0.041 0.000 2.425 506 C HA -0.141 4.326 4.460 0.011 0.000 0.277 506 C C 2.698 177.554 174.990 -0.223 0.000 1.280 506 C CA 1.335 60.207 59.018 -0.243 0.000 1.744 506 C CB -0.928 26.757 27.740 -0.092 0.000 1.989 506 C HN 0.651 nan 8.230 nan 0.000 0.491 507 E N 0.499 120.638 120.200 -0.103 0.000 2.051 507 E HA -0.172 4.185 4.350 0.011 0.000 0.192 507 E C 2.391 178.772 176.600 -0.365 0.000 0.991 507 E CA 1.440 57.771 56.400 -0.116 0.000 0.799 507 E CB -0.273 29.460 29.700 0.056 0.000 0.748 507 E HN 0.733 nan 8.360 nan 0.000 0.449 508 A N 1.008 123.622 122.820 -0.343 0.000 1.902 508 A HA -0.190 4.137 4.320 0.011 0.000 0.217 508 A C 2.117 179.459 177.584 -0.402 0.000 1.181 508 A CA 1.331 53.106 52.037 -0.435 0.000 0.623 508 A CB -0.266 18.604 19.000 -0.217 0.000 0.818 508 A HN 0.123 nan 8.150 nan 0.000 0.443 509 M N -0.696 118.598 119.600 -0.510 0.000 2.200 509 M HA -0.067 4.420 4.480 0.011 0.000 0.265 509 M C 2.003 177.889 176.300 -0.690 0.000 1.066 509 M CA 1.481 56.281 55.300 -0.833 0.000 1.127 509 M CB -1.311 30.239 32.600 -1.749 0.000 1.379 509 M HN 0.694 nan 8.290 nan 0.000 0.420 510 E N -0.407 119.530 120.200 -0.439 0.000 2.077 510 E HA -0.256 4.101 4.350 0.011 0.000 0.193 510 E C 2.068 178.602 176.600 -0.111 0.000 0.989 510 E CA 1.323 57.648 56.400 -0.125 0.000 0.800 510 E CB -0.209 29.465 29.700 -0.042 0.000 0.746 510 E HN 0.489 nan 8.360 nan 0.000 0.452 511 Y N 1.288 121.397 120.300 -0.319 0.000 2.114 511 Y HA -0.208 4.348 4.550 0.010 0.000 0.284 511 Y C 2.084 177.861 175.900 -0.206 0.000 1.143 511 Y CA 1.777 59.709 58.100 -0.280 0.000 1.135 511 Y CB -0.384 37.777 38.460 -0.498 0.000 0.980 511 Y HN 0.009 nan 8.280 nan 0.000 0.499 512 L N 0.198 121.263 121.223 -0.263 0.000 2.042 512 L HA -0.256 4.090 4.340 0.011 0.000 0.210 512 L C 2.548 179.346 176.870 -0.121 0.000 1.076 512 L CA 2.032 56.730 54.840 -0.237 0.000 0.749 512 L CB -0.652 41.341 42.059 -0.110 0.000 0.893 512 L HN 0.330 nan 8.230 nan 0.000 0.432 513 E N 0.122 120.280 120.200 -0.069 0.000 2.110 513 E HA -0.245 4.112 4.350 0.011 0.000 0.193 513 E C 2.240 178.825 176.600 -0.025 0.000 0.988 513 E CA 1.518 57.943 56.400 0.041 0.000 0.804 513 E CB 0.044 29.849 29.700 0.175 0.000 0.745 513 E HN 0.486 nan 8.360 nan 0.000 0.458 514 S N -0.246 115.389 115.700 -0.109 0.000 2.447 514 S HA -0.072 4.404 4.470 0.011 0.000 0.233 514 S C 1.528 176.033 174.600 -0.157 0.000 1.006 514 S CA 0.662 58.789 58.200 -0.121 0.000 0.957 514 S CB 0.006 63.124 63.200 -0.137 0.000 0.773 514 S HN 0.075 nan 8.310 nan 0.000 0.507 515 K N 0.400 120.662 120.400 -0.230 0.000 2.374 515 K HA 0.236 4.563 4.320 0.011 0.000 0.196 515 K C -0.033 176.556 176.600 -0.019 0.000 1.023 515 K CA 0.132 56.318 56.287 -0.168 0.000 1.103 515 K CB -0.063 32.257 32.500 -0.300 0.000 0.848 515 K HN 0.399 nan 8.250 nan 0.000 0.528 516 Q N -0.559 119.243 119.800 0.002 0.000 2.475 516 Q HA -0.194 4.152 4.340 0.011 0.000 0.280 516 Q C -0.737 175.310 176.000 0.079 0.000 1.234 516 Q CA 0.615 56.442 55.803 0.040 0.000 0.873 516 Q CB -2.562 26.187 28.738 0.018 0.000 1.256 516 Q HN 0.325 nan 8.270 nan 0.000 0.475 517 F N 0.340 120.267 119.950 -0.039 0.000 2.361 517 F HA 0.453 4.986 4.527 0.009 0.000 0.364 517 F C -0.093 175.727 175.800 0.034 0.000 1.117 517 F CA -1.028 56.966 58.000 -0.010 0.000 1.071 517 F CB 0.692 39.664 39.000 -0.047 0.000 1.188 517 F HN -0.005 nan 8.300 nan 0.000 0.464 518 L N 6.180 127.371 121.223 -0.053 0.000 2.371 518 L HA 0.119 4.465 4.340 0.011 0.000 0.272 518 L C 1.465 178.466 176.870 0.218 0.000 1.124 518 L CA -0.385 54.521 54.840 0.110 0.000 0.816 518 L CB 0.931 43.016 42.059 0.043 0.000 1.129 518 L HN 0.722 nan 8.230 nan 0.000 0.448 519 H N 3.737 122.964 119.070 0.262 0.000 2.333 519 H HA -0.032 4.531 4.556 0.011 0.000 0.302 519 H C 1.127 176.569 175.328 0.190 0.000 1.075 519 H CA 1.762 57.992 56.048 0.303 0.000 1.348 519 H CB 0.490 30.410 29.762 0.263 0.000 1.393 519 H HN 0.638 nan 8.280 nan 0.000 0.509 520 R N -0.928 119.803 120.500 0.385 0.000 3.749 520 R HA -0.181 4.165 4.340 0.011 0.000 0.476 520 R C -0.475 175.979 176.300 0.257 0.000 0.814 520 R CA 1.369 57.608 56.100 0.232 0.000 1.494 520 R CB -1.328 28.948 30.300 -0.040 0.000 2.164 520 R HN 0.359 nan 8.270 nan 0.000 0.473 521 D N 0.128 120.807 120.400 0.466 0.000 3.100 521 D HA 0.150 4.797 4.640 0.011 0.000 0.350 521 D C -1.203 175.096 176.300 -0.002 0.000 1.310 521 D CA -0.417 53.716 54.000 0.223 0.000 0.741 521 D CB 0.369 41.288 40.800 0.199 0.000 1.248 521 D HN 0.046 nan 8.370 nan 0.000 0.527 522 L N 1.609 122.715 121.223 -0.196 0.000 2.410 522 L HA 0.662 5.008 4.340 0.011 0.000 0.273 522 L C -0.423 176.326 176.870 -0.203 0.000 1.152 522 L CA 0.414 54.996 54.840 -0.430 0.000 0.855 522 L CB 0.506 42.453 42.059 -0.186 0.000 1.129 522 L HN 0.281 nan 8.230 nan 0.000 0.463 523 A N 3.770 126.447 122.820 -0.239 0.000 2.583 523 A HA 0.651 4.978 4.320 0.011 0.000 0.292 523 A C 0.411 177.944 177.584 -0.085 0.000 1.045 523 A CA -0.162 51.701 52.037 -0.290 0.000 0.672 523 A CB 0.133 18.532 19.000 -1.001 0.000 1.283 523 A HN 1.081 nan 8.150 nan 0.000 0.419 524 A N 0.625 123.485 122.820 0.067 0.000 1.978 524 A HA -0.152 4.175 4.320 0.011 0.000 0.220 524 A C 1.908 179.507 177.584 0.025 0.000 1.170 524 A CA 2.081 54.166 52.037 0.080 0.000 0.636 524 A CB -0.628 18.463 19.000 0.151 0.000 0.810 524 A HN 1.129 nan 8.150 nan 0.000 0.448 525 R N -1.026 119.456 120.500 -0.030 0.000 2.237 525 R HA 0.004 4.350 4.340 0.011 0.000 0.219 525 R C 0.299 176.575 176.300 -0.040 0.000 1.080 525 R CA 1.450 57.526 56.100 -0.039 0.000 0.995 525 R CB -0.371 29.877 30.300 -0.088 0.000 0.875 525 R HN 0.306 nan 8.270 nan 0.000 0.462 526 N N -0.012 118.661 118.700 -0.046 0.000 2.238 526 N HA 0.140 4.886 4.740 0.011 0.000 0.222 526 N C -0.969 174.577 175.510 0.059 0.000 1.133 526 N CA -0.137 52.922 53.050 0.015 0.000 0.854 526 N CB 0.607 39.124 38.487 0.050 0.000 1.041 526 N HN 0.154 nan 8.380 nan 0.000 0.510 527 C N 0.503 119.821 119.300 0.031 0.000 2.529 527 C HA 0.642 5.109 4.460 0.011 0.000 0.329 527 C C 0.219 175.209 174.990 -0.000 0.000 1.194 527 C CA -0.878 58.160 59.018 0.035 0.000 1.779 527 C CB 1.196 28.953 27.740 0.028 0.000 2.322 527 C HN 0.162 nan 8.230 nan 0.000 0.500 528 L N 1.427 122.637 121.223 -0.023 0.000 2.323 528 L HA 0.845 5.192 4.340 0.011 0.000 0.265 528 L C -0.928 175.856 176.870 -0.144 0.000 1.012 528 L CA -0.688 54.107 54.840 -0.074 0.000 0.820 528 L CB 1.773 43.797 42.059 -0.060 0.000 1.334 528 L HN 0.335 nan 8.230 nan 0.000 0.427 529 V N 0.841 120.615 119.914 -0.233 0.000 2.531 529 V HA 0.367 4.493 4.120 0.011 0.000 0.301 529 V C -0.422 175.484 176.094 -0.314 0.000 1.034 529 V CA -0.888 61.199 62.300 -0.356 0.000 0.865 529 V CB 1.611 32.992 31.823 -0.736 0.000 0.995 529 V HN 0.893 nan 8.190 nan 0.000 0.424 530 N N 2.922 121.474 118.700 -0.247 0.000 2.418 530 N HA 0.135 4.882 4.740 0.011 0.000 0.283 530 N C 0.768 176.170 175.510 -0.180 0.000 1.267 530 N CA -0.202 52.721 53.050 -0.211 0.000 0.975 530 N CB 0.291 38.695 38.487 -0.140 0.000 1.167 530 N HN 0.646 nan 8.380 nan 0.000 0.581 531 D N -1.698 118.623 120.400 -0.130 0.000 2.309 531 D HA -0.161 4.486 4.640 0.011 0.000 0.212 531 D C 0.629 176.912 176.300 -0.030 0.000 0.968 531 D CA 1.169 55.128 54.000 -0.067 0.000 0.882 531 D CB -0.190 40.592 40.800 -0.031 0.000 0.918 531 D HN 0.469 nan 8.370 nan 0.000 0.503 532 Q N -0.535 119.241 119.800 -0.040 0.000 2.319 532 Q HA 0.251 4.598 4.340 0.011 0.000 0.202 532 Q C 1.442 177.434 176.000 -0.013 0.000 0.896 532 Q CA 0.649 56.444 55.803 -0.014 0.000 0.942 532 Q CB 0.729 29.459 28.738 -0.013 0.000 1.083 532 Q HN 0.518 nan 8.270 nan 0.000 0.510 533 G N 0.495 109.261 108.800 -0.057 0.000 2.159 533 G HA2 -0.255 3.712 3.960 0.011 0.000 0.256 533 G HA3 -0.255 3.712 3.960 0.011 0.000 0.256 533 G C 0.229 175.071 174.900 -0.096 0.000 0.977 533 G CA 0.270 45.331 45.100 -0.065 0.000 0.652 533 G HN 0.222 nan 8.290 nan 0.000 0.531 534 V N 1.057 120.914 119.914 -0.094 0.000 2.572 534 V HA 0.413 4.539 4.120 0.011 0.000 0.291 534 V C 1.106 177.130 176.094 -0.116 0.000 1.039 534 V CA -0.392 61.861 62.300 -0.079 0.000 1.055 534 V CB 1.629 33.418 31.823 -0.056 0.000 0.969 534 V HN 0.259 nan 8.190 nan 0.000 0.482 535 V N 6.139 126.000 119.914 -0.089 0.000 2.509 535 V HA 0.414 4.540 4.120 0.011 0.000 0.284 535 V C 0.216 176.287 176.094 -0.039 0.000 1.047 535 V CA -0.602 61.647 62.300 -0.085 0.000 0.952 535 V CB 1.228 33.013 31.823 -0.063 0.000 0.988 535 V HN 0.862 nan 8.190 nan 0.000 0.469 536 K N 2.946 123.327 120.400 -0.032 0.000 2.375 536 K HA 0.666 4.992 4.320 0.011 0.000 0.249 536 K C -1.304 175.325 176.600 0.048 0.000 0.942 536 K CA -0.893 55.397 56.287 0.005 0.000 0.806 536 K CB 2.661 35.159 32.500 -0.002 0.000 1.227 536 K HN 0.372 nan 8.250 nan 0.000 0.430 537 V N 1.537 121.500 119.914 0.083 0.000 2.583 537 V HA 0.217 4.343 4.120 0.011 0.000 0.287 537 V C 0.141 176.429 176.094 0.323 0.000 1.051 537 V CA 0.078 62.484 62.300 0.178 0.000 1.010 537 V CB 1.351 33.267 31.823 0.155 0.000 0.988 537 V HN 0.788 nan 8.190 nan 0.000 0.478 538 S N 1.833 117.745 115.700 0.352 0.000 2.667 538 S HA 0.509 4.985 4.470 0.011 0.000 0.292 538 S C -0.290 174.419 174.600 0.181 0.000 1.126 538 S CA -0.403 57.945 58.200 0.246 0.000 0.881 538 S CB 1.412 64.670 63.200 0.095 0.000 1.132 538 S HN 0.869 nan 8.310 nan 0.000 0.492 539 D N 0.368 120.677 120.400 -0.153 0.000 2.911 539 D HA -0.160 4.486 4.640 0.011 0.000 0.227 539 D C -0.316 175.802 176.300 -0.304 0.000 1.164 539 D CA 1.294 55.175 54.000 -0.198 0.000 0.782 539 D CB -1.967 38.822 40.800 -0.019 0.000 1.094 539 D HN 0.463 nan 8.370 nan 0.000 0.425 540 F N -1.278 118.553 119.950 -0.198 0.000 2.571 540 F HA 0.422 4.957 4.527 0.014 0.000 0.384 540 F C 1.782 177.593 175.800 0.019 0.000 1.058 540 F CA -0.176 57.560 58.000 -0.440 0.000 1.200 540 F CB 0.293 39.187 39.000 -0.177 0.000 1.077 540 F HN 0.025 nan 8.300 nan 0.000 0.558 541 G N 2.644 111.490 108.800 0.076 0.000 2.212 541 G HA2 -0.366 3.600 3.960 0.011 0.000 0.266 541 G HA3 -0.366 3.600 3.960 0.011 0.000 0.266 541 G C 0.676 175.620 174.900 0.073 0.000 0.978 541 G CA 0.385 45.560 45.100 0.125 0.000 0.632 541 G HN 0.733 nan 8.290 nan 0.000 0.537 542 L N 2.192 123.460 121.223 0.074 0.000 2.201 542 L HA 0.088 4.434 4.340 0.011 0.000 0.212 542 L C 2.946 179.861 176.870 0.074 0.000 1.105 542 L CA 2.786 57.712 54.840 0.142 0.000 0.775 542 L CB -0.522 41.556 42.059 0.032 0.000 0.913 542 L HN 0.740 nan 8.230 nan 0.000 0.440 543 S N -1.122 114.597 115.700 0.032 0.000 2.440 543 S HA -0.243 4.234 4.470 0.011 0.000 0.238 543 S C 2.055 176.557 174.600 -0.164 0.000 1.010 543 S CA 0.896 59.134 58.200 0.062 0.000 0.972 543 S CB -0.644 62.554 63.200 -0.002 0.000 0.774 543 S HN 0.510 nan 8.310 nan 0.000 0.501 544 R N -0.254 119.994 120.500 -0.420 0.000 2.241 544 R HA -0.027 4.319 4.340 0.011 0.000 0.224 544 R C 0.684 176.539 176.300 -0.741 0.000 1.101 544 R CA 1.436 57.097 56.100 -0.732 0.000 0.995 544 R CB -0.296 29.333 30.300 -1.117 0.000 0.870 544 R HN 0.630 nan 8.270 nan 0.000 0.463 545 Y N -1.396 118.928 120.300 0.040 0.000 2.557 545 Y HA 0.233 4.788 4.550 0.008 0.000 0.247 545 Y C 0.203 176.128 175.900 0.040 0.000 1.164 545 Y CA -0.720 57.410 58.100 0.050 0.000 1.218 545 Y CB 0.564 39.079 38.460 0.092 0.000 1.210 545 Y HN -0.279 nan 8.280 nan 0.000 0.529 546 V N 2.366 122.353 119.914 0.122 0.000 2.488 546 V HA 0.017 4.144 4.120 0.011 0.000 0.277 546 V C 1.142 177.306 176.094 0.117 0.000 1.046 546 V CA 0.127 62.511 62.300 0.140 0.000 0.986 546 V CB 1.334 33.313 31.823 0.259 0.000 0.989 546 V HN 0.413 nan 8.190 nan 0.000 0.475 547 L N 2.095 123.375 121.223 0.096 0.000 2.446 547 L HA 0.141 4.487 4.340 0.011 0.000 0.219 547 L C 1.056 177.973 176.870 0.079 0.000 1.116 547 L CA 0.321 55.207 54.840 0.077 0.000 0.844 547 L CB 0.025 42.122 42.059 0.063 0.000 0.970 547 L HN 0.657 nan 8.230 nan 0.000 0.457 548 D N 0.729 121.188 120.400 0.098 0.000 2.342 548 D HA -0.050 4.596 4.640 0.011 0.000 0.260 548 D C 0.575 176.954 176.300 0.131 0.000 1.278 548 D CA 0.152 54.214 54.000 0.103 0.000 0.910 548 D CB 1.021 41.881 40.800 0.100 0.000 1.079 548 D HN 0.021 nan 8.370 nan 0.000 0.496 549 D N 2.699 123.154 120.400 0.092 0.000 2.218 549 D HA -0.144 4.503 4.640 0.011 0.000 0.204 549 D C 1.423 177.786 176.300 0.105 0.000 0.976 549 D CA 0.721 54.769 54.000 0.079 0.000 0.853 549 D CB 0.288 41.116 40.800 0.048 0.000 0.939 549 D HN 0.552 nan 8.370 nan 0.000 0.481 550 E N -0.599 119.675 120.200 0.125 0.000 2.331 550 E HA -0.192 4.164 4.350 0.011 0.000 0.199 550 E C 1.363 178.114 176.600 0.252 0.000 1.008 550 E CA 0.619 57.109 56.400 0.149 0.000 0.843 550 E CB -0.075 29.701 29.700 0.126 0.000 0.761 550 E HN 0.497 nan 8.360 nan 0.000 0.507 551 Y N 0.296 120.669 120.300 0.122 0.000 2.442 551 Y HA 0.198 4.754 4.550 0.010 0.000 0.250 551 Y C 2.336 178.385 175.900 0.249 0.000 1.113 551 Y CA 1.173 59.369 58.100 0.160 0.000 1.273 551 Y CB 0.029 38.533 38.460 0.073 0.000 1.138 551 Y HN -0.017 nan 8.280 nan 0.000 0.522 552 T N -1.113 113.491 114.554 0.083 0.000 2.812 552 T HA 0.111 4.468 4.350 0.011 0.000 0.264 552 T C 1.055 175.802 174.700 0.079 0.000 1.042 552 T CA 1.350 63.448 62.100 -0.003 0.000 1.140 552 T CB -0.414 68.460 68.868 0.009 0.000 0.870 552 T HN 0.196 nan 8.240 nan 0.000 0.445 553 S N -0.710 115.001 115.700 0.019 0.000 2.634 553 S HA 0.474 4.950 4.470 0.011 0.000 0.296 553 S C 1.472 175.629 174.600 -0.739 0.000 1.104 553 S CA 0.269 58.310 58.200 -0.265 0.000 0.920 553 S CB 1.600 64.701 63.200 -0.166 0.000 1.111 553 S HN 0.481 nan 8.310 nan 0.000 0.493 554 S N 1.489 116.469 115.700 -1.200 0.000 2.469 554 S HA -0.051 4.425 4.470 0.011 0.000 0.238 554 S C 1.903 176.238 174.600 -0.443 0.000 0.998 554 S CA 1.244 58.694 58.200 -1.250 0.000 0.957 554 S CB -1.184 61.483 63.200 -0.887 0.000 0.764 554 S HN 1.006 nan 8.310 nan 0.000 0.514 555 V N 1.779 121.518 119.914 -0.292 0.000 2.591 555 V HA 0.301 4.427 4.120 0.011 0.000 0.249 555 V C 1.673 177.734 176.094 -0.055 0.000 1.053 555 V CA 1.145 63.363 62.300 -0.136 0.000 1.068 555 V CB -1.605 30.155 31.823 -0.105 0.000 0.689 555 V HN 0.600 nan 8.190 nan 0.000 0.462 556 G N 0.233 109.013 108.800 -0.034 0.000 2.559 556 G HA2 0.247 4.213 3.960 0.011 0.000 0.235 556 G HA3 0.247 4.213 3.960 0.011 0.000 0.235 556 G C 1.092 176.069 174.900 0.128 0.000 1.266 556 G CA 0.595 45.737 45.100 0.069 0.000 0.847 556 G HN 1.000 nan 8.290 nan 0.000 0.583 557 S N 0.063 115.837 115.700 0.124 0.000 2.562 557 S HA 0.092 4.568 4.470 0.011 0.000 0.221 557 S C 1.347 176.047 174.600 0.168 0.000 0.975 557 S CA 0.418 58.693 58.200 0.125 0.000 0.918 557 S CB 0.211 63.464 63.200 0.088 0.000 0.772 557 S HN 0.475 nan 8.310 nan 0.000 0.531 558 K N 0.302 120.839 120.400 0.229 0.000 2.413 558 K HA 0.329 4.656 4.320 0.011 0.000 0.204 558 K C -0.472 176.368 176.600 0.401 0.000 1.041 558 K CA -0.432 56.012 56.287 0.261 0.000 1.082 558 K CB 0.106 32.739 32.500 0.222 0.000 0.871 558 K HN 0.452 nan 8.250 nan 0.000 0.535 559 F N 4.696 124.779 119.950 0.221 0.000 2.471 559 F HA 0.104 4.637 4.527 0.009 0.000 0.353 559 F C -1.574 174.366 175.800 0.235 0.000 1.113 559 F CA -1.979 56.133 58.000 0.187 0.000 1.262 559 F CB 0.779 39.827 39.000 0.080 0.000 1.146 559 F HN -0.095 nan 8.300 nan 0.000 0.578 560 P HA 0.009 nan 4.420 nan 0.000 0.231 560 P C 0.916 178.369 177.300 0.254 0.000 1.756 560 P CA 0.315 63.456 63.100 0.070 0.000 0.990 560 P CB 0.051 31.700 31.700 -0.085 0.000 1.973 561 V N 2.247 122.389 119.914 0.380 0.000 2.324 561 V HA -0.270 3.857 4.120 0.011 0.000 0.250 561 V C 2.468 178.658 176.094 0.159 0.000 1.060 561 V CA 1.954 64.438 62.300 0.307 0.000 1.042 561 V CB -0.907 31.036 31.823 0.199 0.000 0.650 561 V HN 0.367 nan 8.190 nan 0.000 0.450 562 R N -1.359 119.241 120.500 0.167 0.000 2.280 562 R HA -0.084 4.262 4.340 0.011 0.000 0.207 562 R C 1.505 177.694 176.300 -0.185 0.000 1.043 562 R CA 0.945 56.969 56.100 -0.126 0.000 1.006 562 R CB -0.101 29.950 30.300 -0.416 0.000 0.885 562 R HN 0.581 nan 8.270 nan 0.000 0.467 563 W N 0.194 121.613 121.300 0.197 0.000 2.991 563 W HA 0.332 5.000 4.660 0.013 0.000 0.391 563 W C -0.322 176.354 176.519 0.262 0.000 1.054 563 W CA -0.387 57.127 57.345 0.280 0.000 1.856 563 W CB 0.672 30.254 29.460 0.203 0.000 1.132 563 W HN -0.153 nan 8.180 nan 0.000 0.601 564 S N 2.129 117.947 115.700 0.198 0.000 2.454 564 S HA 0.405 4.882 4.470 0.011 0.000 0.306 564 S C -2.087 172.043 174.600 -0.782 0.000 1.100 564 S CA -1.034 57.094 58.200 -0.119 0.000 1.087 564 S CB 2.185 65.420 63.200 0.058 0.000 1.019 564 S HN -0.169 nan 8.310 nan 0.000 0.480 565 P HA 0.268 nan 4.420 nan 0.000 0.276 565 P C -2.222 174.527 177.300 -0.918 0.000 1.261 565 P CA -1.538 60.528 63.100 -1.724 0.000 0.800 565 P CB -0.001 31.141 31.700 -0.931 0.000 1.066 566 P HA -0.209 nan 4.420 nan 0.000 0.216 566 P C 1.497 178.557 177.300 -0.401 0.000 1.153 566 P CA 1.797 64.619 63.100 -0.463 0.000 0.858 566 P CB -0.276 31.239 31.700 -0.308 0.000 0.789 567 E N -0.089 119.923 120.200 -0.313 0.000 2.268 567 E HA -0.084 4.273 4.350 0.011 0.000 0.195 567 E C 1.814 178.258 176.600 -0.261 0.000 0.995 567 E CA 1.042 57.328 56.400 -0.190 0.000 0.836 567 E CB -1.239 28.441 29.700 -0.034 0.000 0.763 567 E HN 0.101 nan 8.360 nan 0.000 0.491 568 V N 1.096 120.782 119.914 -0.381 0.000 2.302 568 V HA -0.193 3.934 4.120 0.011 0.000 0.243 568 V C 2.493 178.371 176.094 -0.360 0.000 1.036 568 V CA 1.102 63.118 62.300 -0.473 0.000 1.020 568 V CB -0.426 31.056 31.823 -0.569 0.000 0.657 568 V HN 0.167 nan 8.190 nan 0.000 0.453 569 L N -0.803 120.218 121.223 -0.336 0.000 2.079 569 L HA -0.156 4.190 4.340 0.011 0.000 0.210 569 L C 2.250 178.906 176.870 -0.355 0.000 1.081 569 L CA 2.089 56.745 54.840 -0.308 0.000 0.752 569 L CB -0.850 41.038 42.059 -0.286 0.000 0.896 569 L HN 0.306 nan 8.230 nan 0.000 0.433 570 M N -3.160 116.153 119.600 -0.478 0.000 2.325 570 M HA -0.088 4.399 4.480 0.011 0.000 0.265 570 M C 1.024 176.968 176.300 -0.593 0.000 1.094 570 M CA 1.302 56.191 55.300 -0.685 0.000 1.161 570 M CB 0.049 31.948 32.600 -1.168 0.000 1.358 570 M HN 0.092 nan 8.290 nan 0.000 0.446 571 Y N -1.173 119.033 120.300 -0.157 0.000 2.610 571 Y HA 0.327 4.883 4.550 0.010 0.000 0.254 571 Y C 0.809 176.638 175.900 -0.118 0.000 1.110 571 Y CA -0.895 57.132 58.100 -0.122 0.000 1.238 571 Y CB 0.065 38.462 38.460 -0.104 0.000 1.322 571 Y HN 0.098 nan 8.280 nan 0.000 0.547 572 S N 0.618 116.274 115.700 -0.073 0.000 3.641 572 S HA -0.263 4.214 4.470 0.011 0.000 0.346 572 S C 0.247 174.808 174.600 -0.064 0.000 1.074 572 S CA 0.777 58.926 58.200 -0.086 0.000 1.026 572 S CB -1.358 61.903 63.200 0.101 0.000 0.908 572 S HN 0.512 nan 8.310 nan 0.000 0.479 573 K N 1.128 121.435 120.400 -0.154 0.000 2.219 573 K HA 0.415 4.741 4.320 0.011 0.000 0.280 573 K C -0.530 175.956 176.600 -0.190 0.000 1.104 573 K CA -0.279 55.969 56.287 -0.065 0.000 0.925 573 K CB 0.079 32.581 32.500 0.002 0.000 1.261 573 K HN 0.150 nan 8.250 nan 0.000 0.445 574 F N 1.670 121.645 119.950 0.042 0.000 2.375 574 F HA 0.298 4.832 4.527 0.012 0.000 0.333 574 F C 0.872 176.700 175.800 0.047 0.000 1.104 574 F CA 0.112 58.142 58.000 0.051 0.000 1.149 574 F CB 1.625 40.651 39.000 0.044 0.000 1.190 574 F HN 0.543 nan 8.300 nan 0.000 0.533 575 S N -0.862 114.977 115.700 0.233 0.000 2.655 575 S HA 0.234 4.710 4.470 0.011 0.000 0.266 575 S C 0.528 175.233 174.600 0.175 0.000 1.149 575 S CA -0.266 58.029 58.200 0.158 0.000 0.818 575 S CB 0.665 63.925 63.200 0.100 0.000 1.130 575 S HN 0.672 nan 8.310 nan 0.000 0.476 576 S N 1.027 116.813 115.700 0.143 0.000 2.392 576 S HA -0.180 4.296 4.470 0.011 0.000 0.232 576 S C 1.400 176.091 174.600 0.151 0.000 1.041 576 S CA 1.215 59.513 58.200 0.164 0.000 1.026 576 S CB -0.702 62.568 63.200 0.116 0.000 0.845 576 S HN 0.644 nan 8.310 nan 0.000 0.465 577 K N 1.760 122.230 120.400 0.117 0.000 2.366 577 K HA 0.129 4.456 4.320 0.011 0.000 0.198 577 K C 2.483 179.202 176.600 0.198 0.000 1.044 577 K CA 1.095 57.451 56.287 0.116 0.000 0.973 577 K CB -0.687 31.869 32.500 0.093 0.000 0.767 577 K HN 0.740 nan 8.250 nan 0.000 0.475 578 S N 0.712 116.531 115.700 0.199 0.000 2.414 578 S HA -0.063 4.413 4.470 0.011 0.000 0.227 578 S C 1.442 176.258 174.600 0.360 0.000 1.022 578 S CA 0.677 59.016 58.200 0.231 0.000 0.958 578 S CB -0.061 63.211 63.200 0.121 0.000 0.797 578 S HN 0.075 nan 8.310 nan 0.000 0.493 579 D N 1.931 122.551 120.400 0.366 0.000 2.144 579 D HA 0.015 4.662 4.640 0.011 0.000 0.199 579 D C 1.918 178.529 176.300 0.518 0.000 0.984 579 D CA 0.716 54.997 54.000 0.468 0.000 0.834 579 D CB -0.252 40.866 40.800 0.530 0.000 0.955 579 D HN 0.296 nan 8.370 nan 0.000 0.465 580 I N 0.267 121.000 120.570 0.273 0.000 2.179 580 I HA -0.240 3.936 4.170 0.011 0.000 0.242 580 I C 2.384 178.695 176.117 0.324 0.000 1.088 580 I CA 0.841 62.170 61.300 0.048 0.000 1.357 580 I CB -0.970 36.933 38.000 -0.163 0.000 1.051 580 I HN 0.304 nan 8.210 nan 0.000 0.409 581 W N 2.402 123.838 121.300 0.227 0.000 2.333 581 W HA -0.265 4.401 4.660 0.011 0.000 0.316 581 W C 2.608 179.389 176.519 0.437 0.000 1.215 581 W CA 2.521 60.070 57.345 0.341 0.000 1.278 581 W CB -0.390 29.231 29.460 0.268 0.000 1.154 581 W HN 0.157 nan 8.180 nan 0.000 0.486 582 A N 0.176 123.447 122.820 0.752 0.000 1.908 582 A HA -0.261 4.066 4.320 0.011 0.000 0.218 582 A C 1.931 179.863 177.584 0.580 0.000 1.181 582 A CA 1.749 54.199 52.037 0.688 0.000 0.627 582 A CB -1.627 17.708 19.000 0.559 0.000 0.818 582 A HN 0.389 nan 8.150 nan 0.000 0.445 583 F N 1.234 121.429 119.950 0.408 0.000 2.126 583 F HA -0.061 4.472 4.527 0.010 0.000 0.299 583 F C 2.273 178.230 175.800 0.261 0.000 1.096 583 F CA 1.502 59.711 58.000 0.349 0.000 1.255 583 F CB -0.718 38.565 39.000 0.472 0.000 0.997 583 F HN 0.195 nan 8.300 nan 0.000 0.479 584 G N -0.058 108.817 108.800 0.124 0.000 2.418 584 G HA2 -0.217 3.750 3.960 0.011 0.000 0.217 584 G HA3 -0.217 3.750 3.960 0.011 0.000 0.217 584 G C 1.732 176.774 174.900 0.236 0.000 1.158 584 G CA 1.227 46.243 45.100 -0.141 0.000 0.771 584 G HN 0.346 nan 8.290 nan 0.000 0.545 585 V N 0.856 121.039 119.914 0.447 0.000 2.343 585 V HA -0.140 3.986 4.120 0.011 0.000 0.247 585 V C 2.665 178.970 176.094 0.352 0.000 1.051 585 V CA 1.574 64.073 62.300 0.332 0.000 1.036 585 V CB -0.514 31.352 31.823 0.071 0.000 0.654 585 V HN 0.359 nan 8.190 nan 0.000 0.451 586 L N -0.299 121.110 121.223 0.310 0.000 2.046 586 L HA -0.153 4.194 4.340 0.011 0.000 0.208 586 L C 2.287 179.201 176.870 0.073 0.000 1.077 586 L CA 1.978 56.953 54.840 0.225 0.000 0.747 586 L CB -0.632 41.514 42.059 0.146 0.000 0.896 586 L HN 0.227 nan 8.230 nan 0.000 0.432 587 M N -2.239 117.289 119.600 -0.120 0.000 2.108 587 M HA -0.281 4.206 4.480 0.011 0.000 0.261 587 M C 2.232 178.651 176.300 0.198 0.000 1.066 587 M CA 2.391 57.667 55.300 -0.040 0.000 1.107 587 M CB -0.794 31.700 32.600 -0.176 0.000 1.356 587 M HN 0.526 nan 8.290 nan 0.000 0.406 588 W N 1.729 123.074 121.300 0.074 0.000 2.358 588 W HA -0.187 4.479 4.660 0.010 0.000 0.303 588 W C 2.021 178.573 176.519 0.054 0.000 1.208 588 W CA 1.721 59.129 57.345 0.104 0.000 1.274 588 W CB -0.041 29.504 29.460 0.142 0.000 1.138 588 W HN 0.209 nan 8.180 nan 0.000 0.515 589 E N 0.161 120.588 120.200 0.377 0.000 2.077 589 E HA -0.255 4.101 4.350 0.011 0.000 0.193 589 E C 2.092 178.678 176.600 -0.024 0.000 0.989 589 E CA 1.817 58.344 56.400 0.210 0.000 0.800 589 E CB -0.504 29.392 29.700 0.327 0.000 0.746 589 E HN 0.382 nan 8.360 nan 0.000 0.452 590 I N 0.150 120.708 120.570 -0.020 0.000 2.142 590 I HA -0.291 3.885 4.170 0.011 0.000 0.240 590 I C 1.993 177.932 176.117 -0.297 0.000 1.078 590 I CA 1.345 62.544 61.300 -0.170 0.000 1.343 590 I CB -0.258 37.627 38.000 -0.192 0.000 1.046 590 I HN 0.105 nan 8.210 nan 0.000 0.405 591 Y N 0.244 120.411 120.300 -0.222 0.000 2.509 591 Y HA -0.095 4.461 4.550 0.011 0.000 0.293 591 Y C 2.431 178.113 175.900 -0.363 0.000 1.133 591 Y CA 0.787 58.735 58.100 -0.252 0.000 1.283 591 Y CB -0.104 38.226 38.460 -0.217 0.000 1.001 591 Y HN 0.073 nan 8.280 nan 0.000 0.555 592 S N -0.268 115.182 115.700 -0.416 0.000 2.605 592 S HA 0.136 4.612 4.470 0.011 0.000 0.217 592 S C 0.670 175.095 174.600 -0.291 0.000 0.958 592 S CA -0.069 57.800 58.200 -0.553 0.000 0.919 592 S CB -0.304 62.193 63.200 -1.172 0.000 0.780 592 S HN 0.416 nan 8.310 nan 0.000 0.507 593 L N 0.671 121.779 121.223 -0.192 0.000 3.678 593 L HA -0.287 4.059 4.340 0.011 0.000 0.425 593 L C 1.038 177.887 176.870 -0.035 0.000 1.240 593 L CA 0.183 54.976 54.840 -0.080 0.000 0.876 593 L CB -2.397 39.653 42.059 -0.016 0.000 1.766 593 L HN 0.529 nan 8.230 nan 0.000 0.917 594 G N -0.788 107.990 108.800 -0.037 0.000 2.141 594 G HA2 -0.304 3.662 3.960 0.011 0.000 0.242 594 G HA3 -0.304 3.662 3.960 0.011 0.000 0.242 594 G C 0.331 175.277 174.900 0.076 0.000 0.982 594 G CA 0.430 45.560 45.100 0.051 0.000 0.662 594 G HN 0.514 nan 8.290 nan 0.000 0.527 595 K N -0.097 120.308 120.400 0.009 0.000 2.469 595 K HA 0.349 4.676 4.320 0.011 0.000 0.274 595 K C 1.037 177.792 176.600 0.259 0.000 0.983 595 K CA -0.370 55.963 56.287 0.077 0.000 0.974 595 K CB 0.187 32.663 32.500 -0.040 0.000 0.913 595 K HN 0.242 nan 8.250 nan 0.000 0.493 596 M N 6.323 126.051 119.600 0.214 0.000 2.217 596 M HA 0.175 4.662 4.480 0.011 0.000 0.352 596 M C -2.310 174.049 176.300 0.099 0.000 1.376 596 M CA -1.371 54.044 55.300 0.193 0.000 1.107 596 M CB 0.796 33.479 32.600 0.137 0.000 1.723 596 M HN 0.334 nan 8.290 nan 0.000 0.461 597 P HA 0.022 nan 4.420 nan 0.000 0.265 597 P C -1.278 175.731 177.300 -0.486 0.000 1.193 597 P CA 0.524 63.138 63.100 -0.810 0.000 0.765 597 P CB -0.084 31.028 31.700 -0.981 0.000 0.823 598 Y N -0.452 119.532 120.300 -0.527 0.000 3.234 598 Y HA -0.262 4.295 4.550 0.010 0.000 0.207 598 Y C 1.668 177.419 175.900 -0.248 0.000 1.316 598 Y CA 0.814 58.714 58.100 -0.334 0.000 1.309 598 Y CB -2.743 35.625 38.460 -0.153 0.000 1.408 598 Y HN 0.481 nan 8.280 nan 0.000 0.544 599 E N 0.843 120.963 120.200 -0.135 0.000 2.114 599 E HA -0.268 4.088 4.350 0.011 0.000 0.199 599 E C 1.777 178.331 176.600 -0.077 0.000 1.008 599 E CA 1.918 58.285 56.400 -0.055 0.000 0.810 599 E CB -0.007 29.679 29.700 -0.023 0.000 0.739 599 E HN 0.653 nan 8.360 nan 0.000 0.456 600 R N -0.853 119.512 120.500 -0.225 0.000 2.310 600 R HA 0.087 4.434 4.340 0.011 0.000 0.202 600 R C -0.295 175.929 176.300 -0.126 0.000 0.933 600 R CA -0.170 55.796 56.100 -0.223 0.000 1.054 600 R CB 0.320 30.422 30.300 -0.329 0.000 0.985 600 R HN 0.005 nan 8.270 nan 0.000 0.489 601 F N 0.352 120.296 119.950 -0.010 0.000 2.470 601 F HA 0.212 4.745 4.527 0.010 0.000 0.329 601 F C 1.226 177.015 175.800 -0.018 0.000 1.072 601 F CA -1.773 56.207 58.000 -0.033 0.000 0.989 601 F CB 1.077 40.025 39.000 -0.087 0.000 1.193 601 F HN -0.148 nan 8.300 nan 0.000 0.481 602 T N -1.486 113.185 114.554 0.195 0.000 2.788 602 T HA 0.139 4.496 4.350 0.011 0.000 0.287 602 T C 1.083 175.815 174.700 0.053 0.000 1.007 602 T CA -0.599 61.558 62.100 0.096 0.000 1.005 602 T CB 0.581 69.481 68.868 0.053 0.000 1.012 602 T HN 0.412 nan 8.240 nan 0.000 0.530 603 N N 0.629 119.355 118.700 0.044 0.000 2.104 603 N HA -0.093 4.654 4.740 0.011 0.000 0.190 603 N C 2.239 177.722 175.510 -0.046 0.000 1.024 603 N CA 1.436 54.496 53.050 0.017 0.000 0.853 603 N CB -0.893 37.636 38.487 0.070 0.000 1.008 603 N HN 0.643 nan 8.380 nan 0.000 0.424 604 S N 1.045 116.720 115.700 -0.041 0.000 2.359 604 S HA -0.121 4.355 4.470 0.011 0.000 0.224 604 S C 1.789 176.307 174.600 -0.137 0.000 1.035 604 S CA 1.093 59.247 58.200 -0.077 0.000 1.018 604 S CB -0.215 62.952 63.200 -0.055 0.000 0.876 604 S HN 0.439 nan 8.310 nan 0.000 0.448 605 E N 0.397 120.501 120.200 -0.159 0.000 2.072 605 E HA -0.096 4.261 4.350 0.011 0.000 0.191 605 E C 2.205 178.544 176.600 -0.436 0.000 0.985 605 E CA 1.416 57.626 56.400 -0.316 0.000 0.801 605 E CB -0.246 29.239 29.700 -0.358 0.000 0.750 605 E HN 0.392 nan 8.360 nan 0.000 0.452 606 T N 0.844 115.201 114.554 -0.328 0.000 2.684 606 T HA -0.204 4.152 4.350 0.011 0.000 0.267 606 T C 2.003 176.491 174.700 -0.354 0.000 1.036 606 T CA 1.327 63.181 62.100 -0.410 0.000 1.148 606 T CB -0.304 68.310 68.868 -0.424 0.000 0.863 606 T HN 0.268 nan 8.240 nan 0.000 0.436 607 A N 1.558 124.223 122.820 -0.258 0.000 1.908 607 A HA -0.189 4.137 4.320 0.011 0.000 0.218 607 A C 2.178 179.637 177.584 -0.209 0.000 1.181 607 A CA 1.920 53.823 52.037 -0.223 0.000 0.627 607 A CB -0.610 18.285 19.000 -0.176 0.000 0.818 607 A HN 0.620 nan 8.150 nan 0.000 0.445 608 E N -1.372 118.709 120.200 -0.199 0.000 2.031 608 E HA -0.225 4.131 4.350 0.011 0.000 0.193 608 E C 2.062 178.567 176.600 -0.158 0.000 0.994 608 E CA 1.111 57.406 56.400 -0.175 0.000 0.800 608 E CB -0.438 29.154 29.700 -0.179 0.000 0.752 608 E HN 0.801 nan 8.360 nan 0.000 0.447 609 H N 0.616 119.500 119.070 -0.312 0.000 2.289 609 H HA -0.177 4.385 4.556 0.011 0.000 0.294 609 H C 2.101 177.328 175.328 -0.169 0.000 1.095 609 H CA 1.514 57.408 56.048 -0.256 0.000 1.256 609 H CB 0.130 29.696 29.762 -0.325 0.000 1.359 609 H HN 0.094 nan 8.280 nan 0.000 0.487 610 I N 1.066 121.547 120.570 -0.149 0.000 2.179 610 I HA -0.202 3.975 4.170 0.011 0.000 0.242 610 I C 2.935 178.958 176.117 -0.158 0.000 1.088 610 I CA 1.250 62.457 61.300 -0.155 0.000 1.357 610 I CB -1.623 36.251 38.000 -0.210 0.000 1.051 610 I HN 0.259 nan 8.210 nan 0.000 0.409 611 A N -0.302 122.413 122.820 -0.174 0.000 2.070 611 A HA -0.190 4.136 4.320 0.011 0.000 0.220 611 A C 2.060 179.570 177.584 -0.124 0.000 1.159 611 A CA 1.111 53.053 52.037 -0.158 0.000 0.656 611 A CB -0.534 18.367 19.000 -0.166 0.000 0.800 611 A HN 0.567 nan 8.150 nan 0.000 0.453 612 Q N -1.740 117.979 119.800 -0.135 0.000 2.360 612 Q HA 0.278 4.625 4.340 0.011 0.000 0.202 612 Q C 1.032 176.965 176.000 -0.111 0.000 0.915 612 Q CA 0.312 56.044 55.803 -0.118 0.000 0.943 612 Q CB 0.246 28.907 28.738 -0.129 0.000 1.064 612 Q HN 0.832 nan 8.270 nan 0.000 0.511 613 G N 0.806 109.542 108.800 -0.107 0.000 2.143 613 G HA2 -0.260 3.706 3.960 0.011 0.000 0.249 613 G HA3 -0.260 3.706 3.960 0.011 0.000 0.249 613 G C 0.040 174.891 174.900 -0.082 0.000 0.981 613 G CA -0.130 44.937 45.100 -0.055 0.000 0.665 613 G HN 0.230 nan 8.290 nan 0.000 0.528 614 L N -0.266 120.811 121.223 -0.243 0.000 2.456 614 L HA 0.806 5.152 4.340 0.011 0.000 0.257 614 L C 0.904 177.683 176.870 -0.153 0.000 1.162 614 L CA -0.834 53.798 54.840 -0.346 0.000 0.808 614 L CB 0.696 42.184 42.059 -0.951 0.000 1.136 614 L HN 0.044 nan 8.230 nan 0.000 0.466 615 R N 0.798 121.351 120.500 0.088 0.000 2.799 615 R HA 0.548 4.894 4.340 0.011 0.000 0.270 615 R C -1.011 175.394 176.300 0.175 0.000 1.010 615 R CA -1.065 55.093 56.100 0.095 0.000 0.916 615 R CB 1.396 31.751 30.300 0.092 0.000 1.228 615 R HN 0.424 nan 8.270 nan 0.000 0.469 616 L N 1.801 122.844 121.223 -0.300 0.000 2.483 616 L HA 0.117 4.464 4.340 0.011 0.000 0.275 616 L C 0.220 177.250 176.870 0.267 0.000 1.220 616 L CA 0.163 54.749 54.840 -0.422 0.000 0.833 616 L CB -0.126 41.174 42.059 -1.265 0.000 1.102 616 L HN 0.557 nan 8.230 nan 0.000 0.490 617 Y N -0.353 120.090 120.300 0.238 0.000 2.675 617 Y HA 0.553 5.110 4.550 0.011 0.000 0.328 617 Y C 0.000 176.033 175.900 0.221 0.000 1.092 617 Y CA -1.848 56.447 58.100 0.326 0.000 1.190 617 Y CB 0.450 39.003 38.460 0.155 0.000 1.350 617 Y HN 0.359 nan 8.280 nan 0.000 0.525 618 R N 2.279 122.633 120.500 -0.243 0.000 2.404 618 R HA 0.272 4.618 4.340 0.011 0.000 0.315 618 R C -2.573 173.513 176.300 -0.356 0.000 1.032 618 R CA -1.392 54.302 56.100 -0.677 0.000 0.992 618 R CB -0.102 29.553 30.300 -1.076 0.000 0.959 618 R HN 0.499 nan 8.270 nan 0.000 0.428 619 P HA -0.006 nan 4.420 nan 0.000 0.269 619 P C -0.018 177.137 177.300 -0.241 0.000 1.209 619 P CA -0.193 62.638 63.100 -0.448 0.000 0.776 619 P CB 0.581 31.989 31.700 -0.486 0.000 0.876 620 H N 1.426 120.405 119.070 -0.152 0.000 2.426 620 H HA -0.090 4.472 4.556 0.011 0.000 0.298 620 H C 1.553 176.849 175.328 -0.052 0.000 1.107 620 H CA 1.465 57.461 56.048 -0.087 0.000 1.298 620 H CB -0.493 29.230 29.762 -0.065 0.000 1.377 620 H HN 0.349 nan 8.280 nan 0.000 0.519 621 L N 0.024 121.302 121.223 0.092 0.000 2.492 621 L HA 0.161 4.508 4.340 0.011 0.000 0.223 621 L C 1.091 178.066 176.870 0.175 0.000 1.132 621 L CA -0.061 54.864 54.840 0.141 0.000 0.850 621 L CB 0.062 42.215 42.059 0.156 0.000 0.966 621 L HN 0.060 nan 8.230 nan 0.000 0.454 622 A N 0.413 123.231 122.820 -0.003 0.000 2.309 622 A HA 0.416 4.742 4.320 0.011 0.000 0.290 622 A C 0.696 178.196 177.584 -0.140 0.000 1.206 622 A CA -0.383 51.491 52.037 -0.272 0.000 0.850 622 A CB 0.247 18.998 19.000 -0.415 0.000 1.118 622 A HN 0.295 nan 8.150 nan 0.000 0.523 623 S N 2.141 117.771 115.700 -0.117 0.000 2.589 623 S HA 0.083 4.559 4.470 0.011 0.000 0.265 623 S C 0.765 175.345 174.600 -0.033 0.000 1.342 623 S CA 0.329 58.499 58.200 -0.050 0.000 1.005 623 S CB 0.399 63.583 63.200 -0.028 0.000 0.909 623 S HN 0.719 nan 8.310 nan 0.000 0.555 624 E N 1.064 121.264 120.200 0.001 0.000 2.085 624 E HA -0.191 4.165 4.350 0.011 0.000 0.194 624 E C 2.033 178.651 176.600 0.030 0.000 0.994 624 E CA 1.533 57.959 56.400 0.043 0.000 0.801 624 E CB -0.190 29.528 29.700 0.029 0.000 0.743 624 E HN 0.646 nan 8.360 nan 0.000 0.453 625 K N 0.316 120.713 120.400 -0.005 0.000 2.057 625 K HA -0.125 4.202 4.320 0.011 0.000 0.207 625 K C 2.191 178.763 176.600 -0.047 0.000 1.049 625 K CA 1.186 57.460 56.287 -0.020 0.000 0.931 625 K CB -0.091 32.401 32.500 -0.013 0.000 0.714 625 K HN -0.009 nan 8.250 nan 0.000 0.440 626 V N 0.555 120.418 119.914 -0.084 0.000 2.358 626 V HA -0.250 3.876 4.120 0.011 0.000 0.246 626 V C 2.047 178.056 176.094 -0.140 0.000 1.047 626 V CA 1.560 63.756 62.300 -0.174 0.000 1.035 626 V CB -0.545 31.030 31.823 -0.414 0.000 0.658 626 V HN 0.266 nan 8.190 nan 0.000 0.452 627 Y N 1.685 121.853 120.300 -0.221 0.000 2.165 627 Y HA -0.263 4.293 4.550 0.010 0.000 0.286 627 Y C 2.653 178.479 175.900 -0.123 0.000 1.155 627 Y CA 2.064 60.072 58.100 -0.154 0.000 1.164 627 Y CB -0.872 37.530 38.460 -0.098 0.000 0.978 627 Y HN 0.249 nan 8.280 nan 0.000 0.513 628 T N 1.143 115.598 114.554 -0.165 0.000 2.699 628 T HA -0.227 4.129 4.350 0.011 0.000 0.268 628 T C 2.049 176.622 174.700 -0.211 0.000 1.036 628 T CA 2.121 64.091 62.100 -0.217 0.000 1.147 628 T CB -0.467 68.336 68.868 -0.108 0.000 0.862 628 T HN 0.355 nan 8.240 nan 0.000 0.446 629 I N 1.644 122.114 120.570 -0.167 0.000 2.163 629 I HA -0.207 3.969 4.170 0.011 0.000 0.240 629 I C 2.678 178.632 176.117 -0.272 0.000 1.081 629 I CA 1.526 62.739 61.300 -0.145 0.000 1.353 629 I CB -0.477 37.490 38.000 -0.056 0.000 1.054 629 I HN 0.354 nan 8.210 nan 0.000 0.407 630 M N -0.540 118.844 119.600 -0.361 0.000 2.159 630 M HA -0.253 4.234 4.480 0.011 0.000 0.263 630 M C 2.472 178.014 176.300 -1.262 0.000 1.063 630 M CA 1.985 56.895 55.300 -0.650 0.000 1.110 630 M CB -1.090 31.233 32.600 -0.462 0.000 1.374 630 M HN 0.122 nan 8.290 nan 0.000 0.411 631 Y N 2.375 121.994 120.300 -1.135 0.000 2.274 631 Y HA -0.203 4.353 4.550 0.011 0.000 0.290 631 Y C 2.905 178.322 175.900 -0.806 0.000 1.145 631 Y CA 2.067 59.517 58.100 -1.083 0.000 1.203 631 Y CB -0.140 37.801 38.460 -0.866 0.000 0.984 631 Y HN 0.604 nan 8.280 nan 0.000 0.533 632 S N -1.860 113.558 115.700 -0.469 0.000 2.442 632 S HA -0.208 4.269 4.470 0.011 0.000 0.236 632 S C 1.813 176.246 174.600 -0.278 0.000 1.007 632 S CA 1.214 59.243 58.200 -0.285 0.000 0.965 632 S CB -1.341 61.804 63.200 -0.092 0.000 0.773 632 S HN 0.503 nan 8.310 nan 0.000 0.504 633 C N 0.303 119.275 119.300 -0.547 0.000 2.491 633 C HA 0.200 4.666 4.460 0.011 0.000 0.277 633 C C 1.109 175.875 174.990 -0.372 0.000 1.455 633 C CA -0.563 58.194 59.018 -0.434 0.000 1.758 633 C CB -1.699 25.735 27.740 -0.510 0.000 1.745 633 C HN 0.758 nan 8.230 nan 0.000 0.558 634 W N -0.238 120.723 121.300 -0.565 0.000 2.966 634 W HA 0.303 4.969 4.660 0.011 0.000 0.406 634 W C 0.617 176.950 176.519 -0.311 0.000 1.027 634 W CA -1.137 55.691 57.345 -0.862 0.000 1.930 634 W CB -1.416 27.272 29.460 -1.287 0.000 1.144 634 W HN 0.402 nan 8.180 nan 0.000 0.626 635 H N 1.399 120.497 119.070 0.046 0.000 3.094 635 H HA -0.076 4.486 4.556 0.011 0.000 0.320 635 H C 1.413 176.874 175.328 0.221 0.000 1.000 635 H CA 1.116 57.223 56.048 0.099 0.000 1.413 635 H CB 1.390 31.189 29.762 0.062 0.000 1.405 635 H HN 0.030 nan 8.280 nan 0.000 0.586 636 E N 3.555 123.928 120.200 0.287 0.000 2.049 636 E HA -0.154 4.202 4.350 0.011 0.000 0.198 636 E C 0.514 177.219 176.600 0.175 0.000 1.007 636 E CA 1.944 58.474 56.400 0.217 0.000 0.809 636 E CB 0.021 29.803 29.700 0.137 0.000 0.749 636 E HN 0.684 nan 8.360 nan 0.000 0.450 637 K N -0.017 120.478 120.400 0.158 0.000 2.349 637 K HA 0.543 4.870 4.320 0.011 0.000 0.288 637 K C 0.947 177.612 176.600 0.108 0.000 1.058 637 K CA 0.475 56.822 56.287 0.099 0.000 0.953 637 K CB 0.333 32.866 32.500 0.055 0.000 0.997 637 K HN 0.328 nan 8.250 nan 0.000 0.477 638 A N 1.939 124.813 122.820 0.090 0.000 1.940 638 A HA -0.150 4.176 4.320 0.011 0.000 0.219 638 A C 1.607 179.224 177.584 0.054 0.000 1.176 638 A CA 1.865 53.959 52.037 0.094 0.000 0.631 638 A CB -0.177 18.864 19.000 0.068 0.000 0.814 638 A HN 0.855 nan 8.150 nan 0.000 0.446 639 D N -0.286 120.127 120.400 0.022 0.000 2.350 639 D HA -0.073 4.574 4.640 0.011 0.000 0.216 639 D C 1.527 177.799 176.300 -0.046 0.000 0.968 639 D CA 0.901 54.896 54.000 -0.008 0.000 0.894 639 D CB -0.195 40.598 40.800 -0.012 0.000 0.909 639 D HN 0.678 nan 8.370 nan 0.000 0.520 640 E N -0.030 120.125 120.200 -0.075 0.000 2.447 640 E HA 0.064 4.421 4.350 0.011 0.000 0.195 640 E C 0.399 176.857 176.600 -0.236 0.000 1.028 640 E CA -0.074 56.189 56.400 -0.228 0.000 0.876 640 E CB 0.522 29.989 29.700 -0.388 0.000 0.885 640 E HN 0.179 nan 8.360 nan 0.000 0.500 641 R N 2.286 122.767 120.500 -0.032 0.000 2.539 641 R HA 0.147 4.494 4.340 0.011 0.000 0.275 641 R C -2.133 174.147 176.300 -0.035 0.000 1.077 641 R CA -1.471 54.656 56.100 0.046 0.000 1.097 641 R CB 0.039 30.396 30.300 0.095 0.000 1.018 641 R HN -0.004 nan 8.270 nan 0.000 0.483 642 P HA 0.008 nan 4.420 nan 0.000 0.275 642 P C -0.375 176.830 177.300 -0.159 0.000 1.266 642 P CA -0.329 62.717 63.100 -0.090 0.000 0.793 642 P CB 0.478 32.129 31.700 -0.081 0.000 1.074 643 T N -3.026 111.444 114.554 -0.140 0.000 2.847 643 T HA 0.281 4.638 4.350 0.011 0.000 0.279 643 T C 1.070 175.635 174.700 -0.225 0.000 0.984 643 T CA -0.304 61.695 62.100 -0.168 0.000 0.988 643 T CB -0.035 68.802 68.868 -0.053 0.000 1.040 643 T HN 0.093 nan 8.240 nan 0.000 0.528 644 F N 0.256 120.157 119.950 -0.081 0.000 2.216 644 F HA 0.120 4.654 4.527 0.011 0.000 0.300 644 F C 2.558 178.290 175.800 -0.114 0.000 1.085 644 F CA 1.071 58.977 58.000 -0.155 0.000 1.326 644 F CB -0.453 38.433 39.000 -0.190 0.000 1.027 644 F HN 0.647 nan 8.300 nan 0.000 0.497 645 K N 0.883 121.336 120.400 0.090 0.000 2.026 645 K HA -0.179 4.147 4.320 0.011 0.000 0.208 645 K C 2.043 178.657 176.600 0.023 0.000 1.048 645 K CA 1.662 57.978 56.287 0.047 0.000 0.929 645 K CB -0.337 32.184 32.500 0.035 0.000 0.713 645 K HN 0.228 nan 8.250 nan 0.000 0.439 646 I N 1.083 121.652 120.570 -0.001 0.000 2.252 646 I HA -0.284 3.893 4.170 0.011 0.000 0.245 646 I C 2.200 178.315 176.117 -0.003 0.000 1.102 646 I CA 0.964 62.259 61.300 -0.009 0.000 1.385 646 I CB -0.173 37.812 38.000 -0.026 0.000 1.064 646 I HN 0.175 nan 8.210 nan 0.000 0.414 647 L N -0.108 121.104 121.223 -0.019 0.000 2.042 647 L HA -0.253 4.093 4.340 0.011 0.000 0.210 647 L C 2.566 179.466 176.870 0.050 0.000 1.076 647 L CA 1.087 55.935 54.840 0.013 0.000 0.749 647 L CB -0.561 41.485 42.059 -0.021 0.000 0.893 647 L HN 0.296 nan 8.230 nan 0.000 0.432 648 L N -0.183 121.064 121.223 0.041 0.000 2.046 648 L HA -0.208 4.138 4.340 0.011 0.000 0.208 648 L C 2.835 179.734 176.870 0.048 0.000 1.077 648 L CA 2.211 57.081 54.840 0.050 0.000 0.747 648 L CB -0.642 41.440 42.059 0.039 0.000 0.896 648 L HN 0.403 nan 8.230 nan 0.000 0.432 649 S N -0.690 115.031 115.700 0.036 0.000 2.368 649 S HA -0.199 4.278 4.470 0.011 0.000 0.225 649 S C 1.878 176.497 174.600 0.032 0.000 1.030 649 S CA 1.336 59.554 58.200 0.030 0.000 0.999 649 S CB -0.905 62.308 63.200 0.021 0.000 0.844 649 S HN 0.570 nan 8.310 nan 0.000 0.459 650 N N 2.038 120.757 118.700 0.032 0.000 2.120 650 N HA 0.075 4.822 4.740 0.011 0.000 0.188 650 N C 1.784 177.320 175.510 0.044 0.000 1.024 650 N CA 1.528 54.596 53.050 0.030 0.000 0.852 650 N CB -0.596 37.904 38.487 0.021 0.000 1.003 650 N HN 0.506 nan 8.380 nan 0.000 0.424 651 I N 0.894 121.505 120.570 0.067 0.000 2.179 651 I HA -0.224 3.953 4.170 0.011 0.000 0.242 651 I C 2.051 178.208 176.117 0.068 0.000 1.088 651 I CA 0.770 62.122 61.300 0.086 0.000 1.357 651 I CB -0.231 37.847 38.000 0.131 0.000 1.051 651 I HN 0.045 nan 8.210 nan 0.000 0.409 652 L N 0.267 121.525 121.223 0.058 0.000 2.042 652 L HA -0.263 4.084 4.340 0.011 0.000 0.210 652 L C 2.178 179.071 176.870 0.039 0.000 1.076 652 L CA 1.319 56.188 54.840 0.047 0.000 0.749 652 L CB -0.712 41.372 42.059 0.040 0.000 0.893 652 L HN 0.257 nan 8.230 nan 0.000 0.432 653 D N -0.385 120.035 120.400 0.034 0.000 2.104 653 D HA -0.157 4.490 4.640 0.011 0.000 0.194 653 D C 2.320 178.637 176.300 0.027 0.000 0.994 653 D CA 1.191 55.207 54.000 0.026 0.000 0.830 653 D CB -0.244 40.569 40.800 0.021 0.000 0.959 653 D HN 0.090 nan 8.370 nan 0.000 0.452 654 V N 0.881 120.814 119.914 0.031 0.000 2.407 654 V HA -0.234 3.893 4.120 0.011 0.000 0.248 654 V C 2.512 178.630 176.094 0.040 0.000 1.055 654 V CA 1.236 63.555 62.300 0.032 0.000 1.049 654 V CB -0.398 31.444 31.823 0.031 0.000 0.662 654 V HN 0.227 nan 8.190 nan 0.000 0.455 655 M N -0.344 119.284 119.600 0.047 0.000 2.108 655 M HA -0.215 4.271 4.480 0.011 0.000 0.261 655 M C 1.939 178.261 176.300 0.037 0.000 1.066 655 M CA 1.903 57.231 55.300 0.047 0.000 1.107 655 M CB -0.629 32.001 32.600 0.049 0.000 1.356 655 M HN 0.321 nan 8.290 nan 0.000 0.406 656 D N 0.141 120.560 120.400 0.031 0.000 2.178 656 D HA -0.106 4.540 4.640 0.011 0.000 0.202 656 D C 1.692 178.005 176.300 0.023 0.000 0.974 656 D CA 1.166 55.182 54.000 0.025 0.000 0.841 656 D CB -0.126 40.687 40.800 0.022 0.000 0.953 656 D HN 0.445 nan 8.370 nan 0.000 0.478 657 E N 0.040 120.254 120.200 0.023 0.000 2.299 657 E HA 0.045 4.402 4.350 0.011 0.000 0.193 657 E C 0.006 176.620 176.600 0.022 0.000 0.998 657 E CA 0.082 56.494 56.400 0.020 0.000 0.851 657 E CB 0.343 30.053 29.700 0.017 0.000 0.795 657 E HN 0.150 nan 8.360 nan 0.000 0.492 658 E N 0.000 120.217 120.200 0.028 0.000 2.725 658 E HA 0.000 4.356 4.350 0.011 0.000 0.291 658 E CA 0.000 56.420 56.400 0.033 0.000 0.976 658 E CB 0.000 29.718 29.700 0.030 0.000 0.812 658 E HN 0.000 nan 8.360 nan 0.000 0.440