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 2pvy_1_D DATA FIRST_RESID 467 DATA SEQUENCE ELPEDPKWEF PRDKLTLGKP LXXXXXXQVV MAEAVGIDKD KPKEAVTVAV DATA SEQUENCE KMLKDDATEK DLSDLVSEME MMKMIGKHKN IINLLGACTQ DGPLYVIVEY DATA SEQUENCE ASKGNLREYL RARRPPGXXX XXXXXXVPEE QMTFKDLVSC TYQLARGMEY DATA SEQUENCE LASQKCIHRD LAARNVLVTE NNVMKIADFG LARDINNIDY YKNTTNGRLP DATA SEQUENCE VKWMAPEALF DRVYTHQSDV WSFGVLMWEI FTLGGSPYPG IPVEELFKLL DATA SEQUENCE KEGHRMDKPA NCTNELYMMM RDCWHAVPSQ RPTFKQLVED LDRILTLT 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 467 E HA 0.000 nan 4.350 nan 0.000 0.291 467 E C 0.000 176.595 176.600 -0.009 0.000 1.382 467 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 467 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 468 L N 2.868 124.088 121.223 -0.004 0.000 5.372 468 L HA 0.103 4.443 4.340 -0.001 0.000 0.240 468 L C -2.668 174.205 176.870 0.005 0.000 1.177 468 L CA -0.970 53.869 54.840 -0.001 0.000 1.049 468 L CB 0.874 42.929 42.059 -0.005 0.000 1.676 468 L HN 0.547 nan 8.230 nan 0.000 0.467 469 P HA 0.210 nan 4.420 nan 0.000 0.265 469 P C -0.037 177.278 177.300 0.025 0.000 1.193 469 P CA 0.388 63.497 63.100 0.015 0.000 0.765 469 P CB 0.565 32.274 31.700 0.015 0.000 0.823 470 E N 1.671 121.887 120.200 0.028 0.000 2.404 470 E HA 0.088 4.438 4.350 -0.001 0.000 0.261 470 E C -0.099 176.536 176.600 0.059 0.000 1.074 470 E CA -0.160 56.265 56.400 0.041 0.000 0.917 470 E CB 0.265 29.985 29.700 0.034 0.000 0.965 470 E HN 0.588 nan 8.360 nan 0.000 0.433 471 D N 1.814 122.267 120.400 0.089 0.000 2.405 471 D HA 0.309 4.949 4.640 -0.001 0.000 0.264 471 D C -2.139 174.241 176.300 0.133 0.000 1.240 471 D CA -2.078 51.996 54.000 0.124 0.000 0.893 471 D CB 1.385 42.294 40.800 0.181 0.000 1.198 471 D HN 0.080 nan 8.370 nan 0.000 0.514 472 P HA -0.231 nan 4.420 nan 0.000 0.218 472 P C 1.328 178.642 177.300 0.024 0.000 1.152 472 P CA 1.229 64.357 63.100 0.047 0.000 0.857 472 P CB 0.329 32.041 31.700 0.020 0.000 0.787 473 K N -1.752 118.645 120.400 -0.006 0.000 2.113 473 K HA -0.179 4.141 4.320 -0.001 0.000 0.208 473 K C 1.221 177.645 176.600 -0.294 0.000 1.047 473 K CA 1.670 57.848 56.287 -0.181 0.000 0.928 473 K CB -0.371 31.988 32.500 -0.235 0.000 0.716 473 K HN 0.232 nan 8.250 nan 0.000 0.446 474 W N 0.649 121.976 121.300 0.044 0.000 2.975 474 W HA 0.212 4.872 4.660 -0.001 0.000 0.316 474 W C -0.047 176.529 176.519 0.096 0.000 1.131 474 W CA -0.780 56.600 57.345 0.058 0.000 1.624 474 W CB 0.428 29.912 29.460 0.040 0.000 1.038 474 W HN -0.031 nan 8.180 nan 0.000 0.571 475 E N 1.452 121.821 120.200 0.281 0.000 2.417 475 E HA 0.031 4.381 4.350 -0.001 0.000 0.261 475 E C -1.095 175.656 176.600 0.252 0.000 1.000 475 E CA 0.130 56.664 56.400 0.223 0.000 0.919 475 E CB 0.033 29.810 29.700 0.129 0.000 0.955 475 E HN -0.036 nan 8.360 nan 0.000 0.455 476 F N 6.973 126.985 119.950 0.104 0.000 2.482 476 F HA 0.481 5.008 4.527 -0.001 0.000 0.331 476 F C -2.181 173.663 175.800 0.074 0.000 1.115 476 F CA -2.793 55.258 58.000 0.086 0.000 0.955 476 F CB 1.482 40.543 39.000 0.103 0.000 1.136 476 F HN 0.372 nan 8.300 nan 0.000 0.452 477 P HA 0.115 nan 4.420 nan 0.000 0.267 477 P C -0.014 177.081 177.300 -0.341 0.000 1.209 477 P CA 0.072 62.917 63.100 -0.424 0.000 0.763 477 P CB 0.930 32.372 31.700 -0.431 0.000 0.816 478 R N 2.334 122.789 120.500 -0.075 0.000 2.120 478 R HA -0.126 4.214 4.340 -0.001 0.000 0.234 478 R C 1.659 177.977 176.300 0.031 0.000 1.123 478 R CA 1.837 57.973 56.100 0.060 0.000 0.975 478 R CB -0.364 29.984 30.300 0.081 0.000 0.866 478 R HN 0.622 nan 8.270 nan 0.000 0.446 479 D N 0.505 120.882 120.400 -0.038 0.000 2.310 479 D HA -0.146 4.493 4.640 -0.001 0.000 0.212 479 D C 0.972 177.258 176.300 -0.024 0.000 0.965 479 D CA 0.795 54.781 54.000 -0.024 0.000 0.879 479 D CB -0.023 40.753 40.800 -0.040 0.000 0.921 479 D HN 0.095 nan 8.370 nan 0.000 0.510 480 K N -0.070 120.281 120.400 -0.083 0.000 2.404 480 K HA 0.157 4.477 4.320 -0.001 0.000 0.194 480 K C 0.372 177.114 176.600 0.237 0.000 1.023 480 K CA -0.317 55.964 56.287 -0.010 0.000 1.094 480 K CB 0.648 32.997 32.500 -0.252 0.000 0.841 480 K HN 0.195 nan 8.250 nan 0.000 0.523 481 L N 0.911 122.279 121.223 0.241 0.000 2.313 481 L HA 0.289 4.629 4.340 -0.001 0.000 0.283 481 L C -0.951 175.986 176.870 0.111 0.000 1.013 481 L CA 0.033 55.030 54.840 0.261 0.000 0.816 481 L CB 1.975 44.236 42.059 0.336 0.000 1.236 481 L HN -0.145 nan 8.230 nan 0.000 0.419 482 T N 6.121 120.709 114.554 0.057 0.000 2.809 482 T HA 0.472 4.822 4.350 -0.001 0.000 0.296 482 T C 0.016 174.697 174.700 -0.032 0.000 1.015 482 T CA -0.399 61.709 62.100 0.014 0.000 0.954 482 T CB 0.416 69.290 68.868 0.010 0.000 0.950 482 T HN 0.414 nan 8.240 nan 0.000 0.450 483 L N 2.744 123.935 121.223 -0.053 0.000 2.456 483 L HA 0.544 4.883 4.340 -0.001 0.000 0.272 483 L C 1.186 178.014 176.870 -0.071 0.000 1.189 483 L CA -0.032 54.749 54.840 -0.097 0.000 0.846 483 L CB 0.345 42.332 42.059 -0.120 0.000 1.111 483 L HN 0.757 nan 8.230 nan 0.000 0.475 484 G N 1.952 110.702 108.800 -0.084 0.000 3.209 484 G HA2 0.420 4.380 3.960 -0.001 0.000 0.236 484 G HA3 0.420 4.380 3.960 -0.001 0.000 0.236 484 G C -1.066 173.799 174.900 -0.059 0.000 1.329 484 G CA -0.849 44.209 45.100 -0.069 0.000 1.015 484 G HN 0.480 nan 8.290 nan 0.000 0.571 485 K N 1.668 122.037 120.400 -0.051 0.000 2.436 485 K HA 0.207 4.526 4.320 -0.001 0.000 0.275 485 K C -2.160 174.421 176.600 -0.031 0.000 0.999 485 K CA -0.884 55.383 56.287 -0.034 0.000 0.980 485 K CB 0.776 33.260 32.500 -0.027 0.000 0.919 485 K HN 0.254 nan 8.250 nan 0.000 0.484 486 P HA 0.061 nan 4.420 nan 0.000 0.275 486 P C -0.499 176.806 177.300 0.008 0.000 1.228 486 P CA 0.008 63.103 63.100 -0.007 0.000 0.786 486 P CB 0.716 32.415 31.700 -0.002 0.000 0.927 495 V N 1.697 121.619 119.914 0.012 0.000 2.495 495 V HA 0.732 4.852 4.120 -0.001 0.000 0.298 495 V C -0.005 176.088 176.094 -0.002 0.000 1.031 495 V CA -0.447 61.858 62.300 0.008 0.000 0.871 495 V CB 1.454 33.290 31.823 0.021 0.000 0.988 495 V HN 0.695 nan 8.190 nan 0.000 0.432 496 V N 2.455 122.351 119.914 -0.029 0.000 2.919 496 V HA 0.686 4.806 4.120 -0.001 0.000 0.316 496 V C -0.173 175.885 176.094 -0.059 0.000 1.077 496 V CA -0.949 61.324 62.300 -0.046 0.000 0.977 496 V CB 1.957 33.733 31.823 -0.077 0.000 1.039 496 V HN 0.875 nan 8.190 nan 0.000 0.441 497 M N 2.495 122.049 119.600 -0.077 0.000 2.247 497 M HA 0.757 5.237 4.480 -0.001 0.000 0.326 497 M C -0.142 176.071 176.300 -0.144 0.000 1.134 497 M CA 0.134 55.348 55.300 -0.142 0.000 1.136 497 M CB 1.355 33.828 32.600 -0.211 0.000 1.454 497 M HN 1.270 nan 8.290 nan 0.000 0.467 498 A N 2.886 125.608 122.820 -0.163 0.000 2.581 498 A HA 0.633 4.953 4.320 -0.001 0.000 0.290 498 A C -1.793 175.721 177.584 -0.117 0.000 1.119 498 A CA -0.800 51.160 52.037 -0.128 0.000 0.670 498 A CB 1.537 20.463 19.000 -0.123 0.000 1.280 498 A HN 0.776 nan 8.150 nan 0.000 0.425 499 E N -0.123 120.033 120.200 -0.073 0.000 2.199 499 E HA 0.579 4.929 4.350 -0.001 0.000 0.265 499 E C -0.856 175.742 176.600 -0.003 0.000 0.882 499 E CA -0.729 55.643 56.400 -0.047 0.000 0.759 499 E CB 2.203 31.885 29.700 -0.030 0.000 1.148 499 E HN 0.895 nan 8.360 nan 0.000 0.412 500 A N 3.011 125.819 122.820 -0.019 0.000 2.310 500 A HA 0.398 4.718 4.320 -0.001 0.000 0.304 500 A C -0.326 177.317 177.584 0.099 0.000 1.231 500 A CA -0.650 51.399 52.037 0.019 0.000 0.799 500 A CB 0.731 19.537 19.000 -0.324 0.000 1.162 500 A HN 0.393 nan 8.150 nan 0.000 0.486 501 V N 2.535 122.595 119.914 0.244 0.000 2.446 501 V HA 0.439 4.559 4.120 -0.001 0.000 0.276 501 V C 1.518 177.764 176.094 0.254 0.000 1.030 501 V CA 1.319 63.732 62.300 0.188 0.000 1.033 501 V CB 0.220 32.125 31.823 0.137 0.000 0.993 501 V HN 1.878 nan 8.190 nan 0.000 0.477 502 G N 4.748 113.637 108.800 0.148 0.000 2.153 502 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.252 502 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.252 502 G C 0.679 175.688 174.900 0.181 0.000 0.994 502 G CA 0.386 45.573 45.100 0.146 0.000 0.698 502 G HN 0.814 nan 8.290 nan 0.000 0.521 503 I N 0.625 121.246 120.570 0.085 0.000 2.623 503 I HA 0.010 4.179 4.170 -0.001 0.000 0.261 503 I C 0.877 176.986 176.117 -0.014 0.000 1.204 503 I CA 1.294 62.532 61.300 -0.103 0.000 1.444 503 I CB 0.144 37.946 38.000 -0.330 0.000 1.094 503 I HN 0.259 nan 8.210 nan 0.000 0.451 504 D N 0.159 120.568 120.400 0.015 0.000 2.460 504 D HA 0.228 4.867 4.640 -0.001 0.000 0.232 504 D C 1.304 177.619 176.300 0.024 0.000 1.079 504 D CA 0.363 54.368 54.000 0.008 0.000 0.864 504 D CB 1.441 42.241 40.800 -0.000 0.000 1.048 504 D HN 0.210 nan 8.370 nan 0.000 0.523 505 K N 2.268 122.679 120.400 0.019 0.000 2.228 505 K HA -0.223 4.097 4.320 -0.001 0.000 0.205 505 K C 1.608 178.213 176.600 0.009 0.000 1.045 505 K CA 2.366 58.664 56.287 0.018 0.000 0.931 505 K CB -1.399 31.100 32.500 -0.002 0.000 0.727 505 K HN 0.674 nan 8.250 nan 0.000 0.458 506 D N -0.489 119.911 120.400 0.000 0.000 2.312 506 D HA 0.180 4.820 4.640 -0.001 0.000 0.211 506 D C 1.462 177.764 176.300 0.004 0.000 0.964 506 D CA 1.430 55.429 54.000 -0.002 0.000 0.877 506 D CB -0.426 40.369 40.800 -0.008 0.000 0.924 506 D HN 0.743 nan 8.370 nan 0.000 0.515 507 K N 0.670 121.077 120.400 0.011 0.000 2.800 507 K HA 0.591 4.911 4.320 -0.001 0.000 0.185 507 K C -1.804 174.812 176.600 0.026 0.000 1.082 507 K CA -0.833 55.463 56.287 0.015 0.000 0.978 507 K CB 0.382 32.890 32.500 0.013 0.000 1.364 507 K HN 0.092 nan 8.250 nan 0.000 0.592 508 P HA -0.313 nan 4.420 nan 0.000 0.208 508 P C 1.747 179.069 177.300 0.037 0.000 0.999 508 P CA 3.048 66.166 63.100 0.029 0.000 0.988 508 P CB 0.303 32.013 31.700 0.017 0.000 0.745 509 K N -1.587 118.829 120.400 0.027 0.000 2.458 509 K HA 0.302 4.622 4.320 -0.001 0.000 0.194 509 K C 0.912 177.530 176.600 0.030 0.000 1.024 509 K CA 1.113 57.417 56.287 0.028 0.000 1.108 509 K CB -1.409 31.102 32.500 0.018 0.000 0.846 509 K HN 0.465 nan 8.250 nan 0.000 0.518 510 E N 0.665 120.883 120.200 0.030 0.000 2.129 510 E HA 0.598 4.947 4.350 -0.001 0.000 0.283 510 E C 0.182 176.801 176.600 0.030 0.000 1.080 510 E CA -0.156 56.258 56.400 0.024 0.000 0.867 510 E CB 0.330 30.040 29.700 0.017 0.000 1.056 510 E HN 0.833 nan 8.360 nan 0.000 0.404 511 A N 2.048 124.883 122.820 0.025 0.000 2.354 511 A HA 0.644 4.963 4.320 -0.001 0.000 0.269 511 A C 0.238 177.825 177.584 0.006 0.000 1.109 511 A CA 0.117 52.168 52.037 0.024 0.000 0.800 511 A CB 0.964 19.975 19.000 0.020 0.000 1.045 511 A HN 1.713 nan 8.150 nan 0.000 0.489 512 V N 2.316 122.226 119.914 -0.007 0.000 2.760 512 V HA 0.613 4.732 4.120 -0.001 0.000 0.309 512 V C -0.070 175.998 176.094 -0.043 0.000 1.077 512 V CA -0.322 61.966 62.300 -0.020 0.000 0.910 512 V CB 1.945 33.757 31.823 -0.018 0.000 1.008 512 V HN 0.917 nan 8.190 nan 0.000 0.424 513 T N 6.418 120.943 114.554 -0.050 0.000 2.870 513 T HA 0.545 4.894 4.350 -0.001 0.000 0.300 513 T C 0.041 174.698 174.700 -0.073 0.000 0.989 513 T CA 0.604 62.638 62.100 -0.110 0.000 1.139 513 T CB 0.808 69.567 68.868 -0.181 0.000 0.920 513 T HN 1.407 nan 8.240 nan 0.000 0.537 514 V N -0.071 119.782 119.914 -0.102 0.000 3.103 514 V HA 1.031 5.151 4.120 -0.001 0.000 0.311 514 V C -0.961 175.117 176.094 -0.027 0.000 1.322 514 V CA -1.555 60.734 62.300 -0.019 0.000 1.063 514 V CB 1.626 33.414 31.823 -0.058 0.000 1.090 514 V HN 0.944 nan 8.190 nan 0.000 0.462 515 A N 0.295 123.139 122.820 0.040 0.000 2.343 515 A HA 0.873 5.193 4.320 -0.001 0.000 0.316 515 A C -0.891 176.686 177.584 -0.013 0.000 1.104 515 A CA -0.661 51.400 52.037 0.041 0.000 0.768 515 A CB 1.586 20.663 19.000 0.129 0.000 1.213 515 A HN 1.378 nan 8.150 nan 0.000 0.456 516 V N 2.644 122.527 119.914 -0.051 0.000 2.409 516 V HA 0.392 4.511 4.120 -0.001 0.000 0.291 516 V C 0.103 176.171 176.094 -0.044 0.000 1.020 516 V CA -0.589 61.663 62.300 -0.079 0.000 0.848 516 V CB 1.504 33.200 31.823 -0.213 0.000 0.990 516 V HN 0.925 nan 8.190 nan 0.000 0.430 517 K N 6.181 126.585 120.400 0.008 0.000 2.156 517 K HA 0.842 5.162 4.320 -0.001 0.000 0.271 517 K C -0.440 176.216 176.600 0.093 0.000 0.995 517 K CA -0.461 55.848 56.287 0.036 0.000 0.890 517 K CB 1.092 33.613 32.500 0.034 0.000 1.073 517 K HN 0.830 nan 8.250 nan 0.000 0.454 518 M N 1.899 121.558 119.600 0.099 0.000 2.924 518 M HA 0.420 4.899 4.480 -0.001 0.000 0.271 518 M C -1.492 174.867 176.300 0.099 0.000 1.280 518 M CA -1.156 54.245 55.300 0.167 0.000 0.813 518 M CB 1.025 33.795 32.600 0.283 0.000 1.658 518 M HN 0.276 nan 8.290 nan 0.000 0.467 519 L N 1.508 122.787 121.223 0.093 0.000 2.421 519 L HA 0.508 4.848 4.340 -0.001 0.000 0.263 519 L C 0.019 176.921 176.870 0.054 0.000 1.122 519 L CA -0.723 54.150 54.840 0.054 0.000 0.804 519 L CB 1.027 43.107 42.059 0.035 0.000 1.150 519 L HN 0.682 nan 8.230 nan 0.000 0.457 520 K N 0.322 120.744 120.400 0.036 0.000 2.098 520 K HA 0.084 4.404 4.320 -0.001 0.000 0.244 520 K C 0.256 176.873 176.600 0.028 0.000 1.014 520 K CA -0.694 55.612 56.287 0.032 0.000 0.917 520 K CB 0.787 33.300 32.500 0.023 0.000 1.072 520 K HN 0.423 nan 8.250 nan 0.000 0.477 521 D N 1.215 121.630 120.400 0.025 0.000 2.178 521 D HA -0.142 4.498 4.640 -0.001 0.000 0.201 521 D C 0.498 176.807 176.300 0.015 0.000 0.980 521 D CA 1.220 55.232 54.000 0.021 0.000 0.842 521 D CB 0.064 40.875 40.800 0.019 0.000 0.948 521 D HN 0.546 nan 8.370 nan 0.000 0.472 522 D N -0.505 119.903 120.400 0.014 0.000 2.561 522 D HA 0.194 4.834 4.640 -0.001 0.000 0.232 522 D C 0.049 176.356 176.300 0.010 0.000 1.198 522 D CA -0.359 53.648 54.000 0.011 0.000 0.826 522 D CB -0.594 40.212 40.800 0.011 0.000 0.992 522 D HN 0.080 nan 8.370 nan 0.000 0.490 523 A N 0.659 123.485 122.820 0.011 0.000 2.445 523 A HA 0.481 4.800 4.320 -0.001 0.000 0.242 523 A C 0.953 178.540 177.584 0.006 0.000 1.075 523 A CA -0.022 52.021 52.037 0.009 0.000 0.777 523 A CB 0.145 19.152 19.000 0.011 0.000 1.013 523 A HN 0.405 nan 8.150 nan 0.000 0.493 524 T N -1.399 113.158 114.554 0.005 0.000 2.910 524 T HA 0.383 4.733 4.350 -0.001 0.000 0.279 524 T C 0.929 175.630 174.700 0.001 0.000 0.989 524 T CA 0.215 62.316 62.100 0.003 0.000 0.968 524 T CB 1.068 69.938 68.868 0.003 0.000 1.135 524 T HN 0.714 nan 8.240 nan 0.000 0.562 525 E N 0.004 120.204 120.200 0.000 0.000 2.077 525 E HA -0.168 4.182 4.350 -0.001 0.000 0.193 525 E C 1.901 178.500 176.600 -0.001 0.000 0.989 525 E CA 1.000 57.399 56.400 -0.001 0.000 0.800 525 E CB -0.071 29.628 29.700 -0.001 0.000 0.746 525 E HN 0.583 nan 8.360 nan 0.000 0.452 526 K N 1.059 121.459 120.400 -0.001 0.000 2.147 526 K HA -0.149 4.171 4.320 -0.001 0.000 0.205 526 K C 1.462 178.060 176.600 -0.003 0.000 1.049 526 K CA 1.764 58.050 56.287 -0.002 0.000 0.936 526 K CB -0.118 32.382 32.500 -0.000 0.000 0.722 526 K HN 0.154 nan 8.250 nan 0.000 0.446 527 D N 0.027 120.426 120.400 -0.002 0.000 2.117 527 D HA -0.154 4.486 4.640 -0.001 0.000 0.197 527 D C 1.753 178.052 176.300 -0.001 0.000 0.987 527 D CA 0.920 54.919 54.000 -0.001 0.000 0.829 527 D CB -0.189 40.613 40.800 0.003 0.000 0.961 527 D HN 0.166 nan 8.370 nan 0.000 0.460 528 L N 1.097 122.319 121.223 -0.002 0.000 2.027 528 L HA -0.135 4.205 4.340 -0.001 0.000 0.206 528 L C 2.293 179.159 176.870 -0.007 0.000 1.074 528 L CA 1.957 56.795 54.840 -0.004 0.000 0.745 528 L CB -0.952 41.104 42.059 -0.005 0.000 0.898 528 L HN 0.041 nan 8.230 nan 0.000 0.433 529 S N -1.521 114.175 115.700 -0.007 0.000 2.399 529 S HA -0.195 4.275 4.470 -0.001 0.000 0.231 529 S C 1.733 176.325 174.600 -0.013 0.000 1.022 529 S CA 1.295 59.489 58.200 -0.009 0.000 0.983 529 S CB -0.750 62.446 63.200 -0.006 0.000 0.803 529 S HN 0.545 nan 8.310 nan 0.000 0.480 530 D N 1.188 121.580 120.400 -0.014 0.000 2.149 530 D HA 0.026 4.665 4.640 -0.001 0.000 0.201 530 D C 1.886 178.174 176.300 -0.021 0.000 0.972 530 D CA 0.783 54.770 54.000 -0.021 0.000 0.835 530 D CB -0.435 40.353 40.800 -0.021 0.000 0.966 530 D HN 0.383 nan 8.370 nan 0.000 0.476 531 L N 0.721 121.937 121.223 -0.013 0.000 2.093 531 L HA -0.120 4.220 4.340 -0.001 0.000 0.208 531 L C 2.175 179.033 176.870 -0.020 0.000 1.085 531 L CA 1.228 56.063 54.840 -0.009 0.000 0.755 531 L CB -0.398 41.664 42.059 0.005 0.000 0.904 531 L HN -0.152 nan 8.230 nan 0.000 0.435 532 V N -1.166 118.735 119.914 -0.021 0.000 2.261 532 V HA -0.274 3.846 4.120 -0.001 0.000 0.246 532 V C 2.729 178.797 176.094 -0.043 0.000 1.047 532 V CA 1.844 64.126 62.300 -0.030 0.000 1.015 532 V CB -0.995 30.814 31.823 -0.022 0.000 0.642 532 V HN 0.637 nan 8.190 nan 0.000 0.446 533 S N -0.637 115.041 115.700 -0.037 0.000 2.370 533 S HA -0.314 4.156 4.470 -0.001 0.000 0.226 533 S C 2.085 176.652 174.600 -0.055 0.000 1.033 533 S CA 2.265 60.439 58.200 -0.043 0.000 1.011 533 S CB -0.334 62.843 63.200 -0.037 0.000 0.852 533 S HN 0.708 nan 8.310 nan 0.000 0.457 534 E N 0.180 120.353 120.200 -0.045 0.000 2.038 534 E HA -0.232 4.117 4.350 -0.001 0.000 0.195 534 E C 2.187 178.740 176.600 -0.077 0.000 1.000 534 E CA 1.632 58.011 56.400 -0.034 0.000 0.803 534 E CB -0.329 29.363 29.700 -0.013 0.000 0.750 534 E HN 0.690 nan 8.360 nan 0.000 0.448 535 M N 0.589 120.132 119.600 -0.096 0.000 2.065 535 M HA -0.217 4.262 4.480 -0.001 0.000 0.259 535 M C 1.846 178.010 176.300 -0.227 0.000 1.069 535 M CA 1.792 56.993 55.300 -0.166 0.000 1.110 535 M CB -0.086 32.433 32.600 -0.135 0.000 1.328 535 M HN 0.034 nan 8.290 nan 0.000 0.405 536 E N 0.177 120.281 120.200 -0.160 0.000 2.085 536 E HA -0.211 4.138 4.350 -0.001 0.000 0.194 536 E C 2.032 178.540 176.600 -0.153 0.000 0.994 536 E CA 1.288 57.598 56.400 -0.150 0.000 0.801 536 E CB -0.508 29.142 29.700 -0.084 0.000 0.743 536 E HN 0.546 nan 8.360 nan 0.000 0.453 537 M N 0.196 119.716 119.600 -0.133 0.000 2.080 537 M HA -0.093 4.387 4.480 -0.001 0.000 0.260 537 M C 2.368 178.538 176.300 -0.217 0.000 1.068 537 M CA 1.435 56.656 55.300 -0.132 0.000 1.109 537 M CB -0.805 31.743 32.600 -0.087 0.000 1.342 537 M HN 0.129 nan 8.290 nan 0.000 0.405 538 M N -0.772 118.652 119.600 -0.293 0.000 2.159 538 M HA -0.230 4.250 4.480 -0.001 0.000 0.263 538 M C 1.877 177.962 176.300 -0.359 0.000 1.063 538 M CA 1.475 56.540 55.300 -0.392 0.000 1.110 538 M CB -0.494 31.873 32.600 -0.389 0.000 1.374 538 M HN 0.170 nan 8.290 nan 0.000 0.411 539 K N 0.545 120.700 120.400 -0.409 0.000 2.360 539 K HA -0.102 4.218 4.320 -0.001 0.000 0.201 539 K C 1.692 178.263 176.600 -0.049 0.000 1.046 539 K CA 1.078 57.133 56.287 -0.388 0.000 0.945 539 K CB -0.066 32.193 32.500 -0.402 0.000 0.750 539 K HN 0.537 nan 8.250 nan 0.000 0.464 540 M N -2.405 117.150 119.600 -0.075 0.000 2.292 540 M HA 0.214 4.693 4.480 -0.001 0.000 0.286 540 M C 1.215 177.506 176.300 -0.014 0.000 1.002 540 M CA 0.458 55.752 55.300 -0.009 0.000 1.029 540 M CB 0.190 32.778 32.600 -0.019 0.000 1.537 540 M HN -0.105 nan 8.290 nan 0.000 0.543 541 I N 2.129 122.664 120.570 -0.058 0.000 2.353 541 I HA 0.139 4.309 4.170 -0.001 0.000 0.248 541 I C 1.356 177.544 176.117 0.118 0.000 1.119 541 I CA 1.341 62.619 61.300 -0.036 0.000 1.417 541 I CB -0.515 37.394 38.000 -0.152 0.000 1.078 541 I HN 0.637 nan 8.210 nan 0.000 0.421 542 G N 1.180 110.061 108.800 0.136 0.000 2.631 542 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.504 542 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.504 542 G C -0.611 174.399 174.900 0.184 0.000 1.306 542 G CA -0.781 44.450 45.100 0.219 0.000 0.897 542 G HN 0.148 nan 8.290 nan 0.000 0.520 543 K N 0.184 120.647 120.400 0.106 0.000 2.123 543 K HA 0.648 4.968 4.320 -0.001 0.000 0.259 543 K C -0.418 176.061 176.600 -0.202 0.000 0.960 543 K CA -0.848 55.433 56.287 -0.011 0.000 0.872 543 K CB 1.769 34.267 32.500 -0.003 0.000 1.079 543 K HN 0.740 nan 8.250 nan 0.000 0.440 544 H N 1.700 120.578 119.070 -0.319 0.000 3.085 544 H HA 0.050 4.605 4.556 -0.001 0.000 0.356 544 H C -0.219 174.982 175.328 -0.211 0.000 1.178 544 H CA -0.368 55.421 56.048 -0.431 0.000 1.214 544 H CB 1.860 31.172 29.762 -0.750 0.000 1.881 544 H HN 0.604 nan 8.280 nan 0.000 0.538 545 K N 2.293 122.352 120.400 -0.569 0.000 2.211 545 K HA -0.070 4.249 4.320 -0.001 0.000 0.204 545 K C 0.142 176.695 176.600 -0.079 0.000 1.047 545 K CA 1.099 57.212 56.287 -0.291 0.000 0.935 545 K CB 0.201 32.503 32.500 -0.329 0.000 0.728 545 K HN 0.420 nan 8.250 nan 0.000 0.452 546 N N 0.457 119.256 118.700 0.165 0.000 2.273 546 N HA 0.158 4.897 4.740 -0.001 0.000 0.231 546 N C -0.754 174.855 175.510 0.165 0.000 1.134 546 N CA 0.207 53.365 53.050 0.180 0.000 0.856 546 N CB 0.740 39.346 38.487 0.197 0.000 1.068 546 N HN 0.129 nan 8.380 nan 0.000 0.510 547 I N 1.044 121.711 120.570 0.163 0.000 2.533 547 I HA 0.259 4.428 4.170 -0.001 0.000 0.290 547 I C -0.244 175.939 176.117 0.110 0.000 1.056 547 I CA -0.761 60.640 61.300 0.169 0.000 1.057 547 I CB 2.514 40.616 38.000 0.171 0.000 1.240 547 I HN -0.221 nan 8.210 nan 0.000 0.423 548 I N 6.635 127.293 120.570 0.146 0.000 2.668 548 I HA -0.046 4.124 4.170 -0.001 0.000 0.285 548 I C 0.080 176.221 176.117 0.040 0.000 1.168 548 I CA 0.352 61.705 61.300 0.088 0.000 1.424 548 I CB -0.256 37.816 38.000 0.120 0.000 1.377 548 I HN 0.617 nan 8.210 nan 0.000 0.560 549 N N 7.175 125.883 118.700 0.015 0.000 2.509 549 N HA 0.221 4.961 4.740 -0.001 0.000 0.287 549 N C -0.613 174.895 175.510 -0.003 0.000 1.121 549 N CA -0.787 52.262 53.050 -0.001 0.000 0.977 549 N CB 1.880 40.383 38.487 0.027 0.000 1.167 549 N HN 0.356 nan 8.380 nan 0.000 0.476 550 L N 1.042 122.242 121.223 -0.039 0.000 2.349 550 L HA 0.244 4.583 4.340 -0.001 0.000 0.275 550 L C 0.542 177.499 176.870 0.145 0.000 1.115 550 L CA 0.041 54.832 54.840 -0.082 0.000 0.820 550 L CB 0.272 42.090 42.059 -0.403 0.000 1.135 550 L HN 0.694 nan 8.230 nan 0.000 0.445 551 L N 4.103 125.405 121.223 0.133 0.000 2.500 551 L HA 0.547 4.886 4.340 -0.001 0.000 0.219 551 L C 0.934 177.980 176.870 0.292 0.000 1.057 551 L CA 0.419 55.373 54.840 0.190 0.000 0.854 551 L CB 0.066 42.132 42.059 0.012 0.000 1.078 551 L HN 0.849 nan 8.230 nan 0.000 0.480 552 G N -0.516 108.431 108.800 0.246 0.000 2.321 552 G HA2 0.604 4.563 3.960 -0.001 0.000 0.296 552 G HA3 0.604 4.563 3.960 -0.001 0.000 0.296 552 G C -2.185 172.834 174.900 0.198 0.000 1.287 552 G CA 0.080 45.380 45.100 0.334 0.000 0.846 552 G HN 0.137 nan 8.290 nan 0.000 0.508 553 A N -1.781 121.195 122.820 0.260 0.000 2.594 553 A HA 0.610 4.930 4.320 -0.001 0.000 0.296 553 A C -1.067 176.663 177.584 0.242 0.000 1.061 553 A CA -0.148 52.012 52.037 0.205 0.000 0.689 553 A CB 0.932 19.998 19.000 0.111 0.000 1.280 553 A HN 1.752 nan 8.150 nan 0.000 0.406 554 C N 2.328 121.765 119.300 0.227 0.000 2.239 554 C HA 0.591 5.051 4.460 -0.001 0.000 0.323 554 C C 1.657 176.672 174.990 0.042 0.000 1.205 554 C CA 0.342 59.456 59.018 0.160 0.000 1.584 554 C CB -0.455 27.412 27.740 0.212 0.000 2.201 554 C HN 0.981 nan 8.230 nan 0.000 0.475 555 T N -1.212 113.363 114.554 0.036 0.000 2.985 555 T HA 0.117 4.467 4.350 -0.001 0.000 0.254 555 T C 0.379 175.067 174.700 -0.019 0.000 1.021 555 T CA 0.232 62.331 62.100 -0.000 0.000 0.957 555 T CB 0.210 69.092 68.868 0.024 0.000 1.047 555 T HN 0.584 nan 8.240 nan 0.000 0.511 556 Q N 1.875 121.668 119.800 -0.013 0.000 2.235 556 Q HA 0.307 4.646 4.340 -0.001 0.000 0.256 556 Q C -0.642 175.337 176.000 -0.036 0.000 0.951 556 Q CA -0.343 55.448 55.803 -0.019 0.000 0.890 556 Q CB 1.006 29.741 28.738 -0.005 0.000 1.279 556 Q HN 0.365 nan 8.270 nan 0.000 0.444 557 D N 1.355 121.733 120.400 -0.036 0.000 3.003 557 D HA -0.153 4.487 4.640 -0.001 0.000 0.223 557 D C 0.275 176.539 176.300 -0.060 0.000 1.204 557 D CA 1.726 55.702 54.000 -0.039 0.000 0.828 557 D CB -0.825 39.959 40.800 -0.027 0.000 0.918 557 D HN 0.871 nan 8.370 nan 0.000 0.401 558 G N 0.372 109.121 108.800 -0.085 0.000 2.368 558 G HA2 0.237 4.196 3.960 -0.001 0.000 0.302 558 G HA3 0.237 4.196 3.960 -0.001 0.000 0.302 558 G C -2.908 171.868 174.900 -0.206 0.000 1.329 558 G CA -0.785 44.236 45.100 -0.132 0.000 0.935 558 G HN 0.123 nan 8.290 nan 0.000 0.590 559 P HA 0.395 nan 4.420 nan 0.000 0.269 559 P C -0.237 176.749 177.300 -0.522 0.000 1.215 559 P CA -0.333 62.554 63.100 -0.356 0.000 0.780 559 P CB 1.096 32.587 31.700 -0.348 0.000 0.898 560 L N 3.544 124.601 121.223 -0.275 0.000 2.360 560 L HA 0.246 4.586 4.340 -0.001 0.000 0.276 560 L C -1.119 175.727 176.870 -0.040 0.000 1.121 560 L CA -0.083 54.661 54.840 -0.160 0.000 0.845 560 L CB -0.731 41.300 42.059 -0.047 0.000 1.143 560 L HN 0.162 nan 8.230 nan 0.000 0.452 561 Y N 4.676 124.995 120.300 0.032 0.000 2.326 561 Y HA 0.448 4.998 4.550 0.000 0.000 0.331 561 Y C -0.301 175.615 175.900 0.027 0.000 0.962 561 Y CA -1.258 56.863 58.100 0.034 0.000 1.167 561 Y CB 1.753 40.247 38.460 0.057 0.000 1.148 561 Y HN 0.290 nan 8.280 nan 0.000 0.463 562 V N 6.079 126.093 119.914 0.168 0.000 2.334 562 V HA 0.304 4.424 4.120 -0.001 0.000 0.267 562 V C 0.250 176.369 176.094 0.043 0.000 1.040 562 V CA -0.578 61.763 62.300 0.067 0.000 0.866 562 V CB 0.337 32.171 31.823 0.018 0.000 1.019 562 V HN 0.541 nan 8.190 nan 0.000 0.468 563 I N 6.745 127.334 120.570 0.032 0.000 2.312 563 I HA 0.445 4.614 4.170 -0.001 0.000 0.291 563 I C 0.119 176.225 176.117 -0.018 0.000 1.031 563 I CA -0.216 61.078 61.300 -0.012 0.000 1.293 563 I CB 1.159 39.124 38.000 -0.058 0.000 1.403 563 I HN 0.528 nan 8.210 nan 0.000 0.484 564 V N 2.231 122.139 119.914 -0.010 0.000 3.126 564 V HA 0.517 4.637 4.120 -0.001 0.000 0.314 564 V C -0.150 175.958 176.094 0.024 0.000 1.138 564 V CA -1.002 61.300 62.300 0.004 0.000 1.034 564 V CB 1.807 33.638 31.823 0.013 0.000 1.075 564 V HN 0.812 nan 8.190 nan 0.000 0.442 565 E N 1.066 121.284 120.200 0.030 0.000 2.452 565 E HA 0.043 4.393 4.350 -0.001 0.000 0.261 565 E C -1.376 175.270 176.600 0.077 0.000 0.987 565 E CA -0.287 56.139 56.400 0.044 0.000 0.926 565 E CB 0.445 30.158 29.700 0.021 0.000 0.934 565 E HN 0.790 nan 8.360 nan 0.000 0.452 566 Y N 3.599 123.883 120.300 -0.026 0.000 2.336 566 Y HA 0.408 4.957 4.550 -0.001 0.000 0.335 566 Y C -0.671 175.216 175.900 -0.022 0.000 1.046 566 Y CA -0.771 57.315 58.100 -0.024 0.000 1.198 566 Y CB 0.837 39.281 38.460 -0.028 0.000 1.182 566 Y HN 0.515 nan 8.280 nan 0.000 0.502 567 A N 4.406 126.818 122.820 -0.680 0.000 2.252 567 A HA 0.385 4.704 4.320 -0.001 0.000 0.309 567 A C 0.887 177.881 177.584 -0.984 0.000 1.285 567 A CA -0.015 51.656 52.037 -0.610 0.000 0.900 567 A CB 0.041 18.850 19.000 -0.319 0.000 1.157 567 A HN 0.994 nan 8.150 nan 0.000 0.536 568 S N 2.180 117.448 115.700 -0.720 0.000 2.515 568 S HA -0.031 4.438 4.470 -0.001 0.000 0.231 568 S C 0.847 175.345 174.600 -0.170 0.000 0.987 568 S CA 0.870 58.814 58.200 -0.426 0.000 0.936 568 S CB -0.040 63.092 63.200 -0.112 0.000 0.766 568 S HN 0.581 nan 8.310 nan 0.000 0.528 569 K N 1.259 121.554 120.400 -0.174 0.000 2.438 569 K HA 0.380 4.700 4.320 -0.001 0.000 0.205 569 K C 1.216 177.799 176.600 -0.028 0.000 1.033 569 K CA 0.413 56.672 56.287 -0.047 0.000 1.089 569 K CB 0.129 32.593 32.500 -0.059 0.000 0.857 569 K HN 0.478 nan 8.250 nan 0.000 0.522 570 G N 2.941 111.686 108.800 -0.093 0.000 2.645 570 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.239 570 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.239 570 G C -0.415 174.446 174.900 -0.066 0.000 1.331 570 G CA -0.144 44.927 45.100 -0.047 0.000 0.890 570 G HN 0.503 nan 8.290 nan 0.000 0.572 571 N N -0.389 118.297 118.700 -0.023 0.000 2.524 571 N HA 0.476 5.216 4.740 -0.001 0.000 0.283 571 N C 1.289 176.801 175.510 0.004 0.000 1.142 571 N CA -0.033 52.996 53.050 -0.034 0.000 0.984 571 N CB 1.357 39.829 38.487 -0.025 0.000 1.155 571 N HN 0.956 nan 8.380 nan 0.000 0.467 572 L N 1.401 122.604 121.223 -0.033 0.000 2.043 572 L HA -0.149 4.191 4.340 -0.001 0.000 0.212 572 L C 2.470 179.391 176.870 0.086 0.000 1.075 572 L CA 1.784 56.629 54.840 0.009 0.000 0.752 572 L CB -0.753 41.280 42.059 -0.044 0.000 0.891 572 L HN 0.850 nan 8.230 nan 0.000 0.432 573 R N -0.457 120.077 120.500 0.056 0.000 2.080 573 R HA -0.215 4.125 4.340 -0.001 0.000 0.236 573 R C 2.190 178.535 176.300 0.074 0.000 1.137 573 R CA 2.219 58.362 56.100 0.072 0.000 0.943 573 R CB -0.309 30.034 30.300 0.071 0.000 0.846 573 R HN 0.533 nan 8.270 nan 0.000 0.431 574 E N -0.855 119.389 120.200 0.073 0.000 2.107 574 E HA -0.215 4.135 4.350 -0.001 0.000 0.191 574 E C 1.748 178.391 176.600 0.072 0.000 0.982 574 E CA 1.111 57.547 56.400 0.061 0.000 0.809 574 E CB -0.229 29.503 29.700 0.053 0.000 0.756 574 E HN 0.398 nan 8.360 nan 0.000 0.459 575 Y N 1.300 121.585 120.300 -0.025 0.000 2.193 575 Y HA -0.253 4.296 4.550 -0.001 0.000 0.285 575 Y C 1.747 177.624 175.900 -0.039 0.000 1.166 575 Y CA 1.483 59.563 58.100 -0.034 0.000 1.181 575 Y CB -0.002 38.431 38.460 -0.044 0.000 0.976 575 Y HN -0.023 nan 8.280 nan 0.000 0.520 576 L N -0.817 120.436 121.223 0.051 0.000 2.127 576 L HA -0.087 4.253 4.340 -0.001 0.000 0.203 576 L C 2.525 179.352 176.870 -0.071 0.000 1.080 576 L CA 0.914 55.730 54.840 -0.042 0.000 0.768 576 L CB -0.445 41.617 42.059 0.004 0.000 0.924 576 L HN 0.022 nan 8.230 nan 0.000 0.444 577 R N 0.269 120.751 120.500 -0.029 0.000 2.127 577 R HA -0.127 4.213 4.340 -0.001 0.000 0.238 577 R C 2.261 178.530 176.300 -0.051 0.000 1.134 577 R CA 1.286 57.370 56.100 -0.027 0.000 0.975 577 R CB -0.395 29.907 30.300 0.004 0.000 0.865 577 R HN 0.330 nan 8.270 nan 0.000 0.447 578 A N 0.747 123.521 122.820 -0.077 0.000 2.067 578 A HA -0.033 4.287 4.320 -0.001 0.000 0.217 578 A C 1.527 179.034 177.584 -0.128 0.000 1.156 578 A CA 0.742 52.722 52.037 -0.094 0.000 0.683 578 A CB 0.080 19.017 19.000 -0.105 0.000 0.808 578 A HN 0.044 nan 8.150 nan 0.000 0.455 579 R N 0.333 120.733 120.500 -0.167 0.000 2.334 579 R HA 0.168 4.507 4.340 -0.001 0.000 0.220 579 R C 0.020 176.257 176.300 -0.105 0.000 0.917 579 R CA -0.070 55.928 56.100 -0.170 0.000 1.073 579 R CB -0.449 29.708 30.300 -0.239 0.000 1.056 579 R HN 0.493 nan 8.270 nan 0.000 0.506 580 R N 1.535 121.987 120.500 -0.080 0.000 2.643 580 R HA 0.145 4.485 4.340 -0.001 0.000 0.270 580 R C -2.098 174.175 176.300 -0.045 0.000 1.061 580 R CA -1.425 54.642 56.100 -0.056 0.000 1.107 580 R CB -0.106 30.168 30.300 -0.043 0.000 0.999 580 R HN -0.099 nan 8.270 nan 0.000 0.460 581 P HA 0.100 nan 4.420 nan 0.000 0.271 581 P C -2.278 175.008 177.300 -0.023 0.000 1.218 581 P CA -0.909 62.175 63.100 -0.026 0.000 0.780 581 P CB 0.052 31.741 31.700 -0.020 0.000 0.901 582 P HA 0.361 nan 4.420 nan 0.000 0.269 582 P C 0.254 177.546 177.300 -0.013 0.000 1.215 582 P CA 0.688 63.778 63.100 -0.017 0.000 0.780 582 P CB 0.177 31.868 31.700 -0.015 0.000 0.898 594 P HA 0.463 nan 4.420 nan 0.000 0.269 594 P C -0.735 176.530 177.300 -0.058 0.000 1.217 594 P CA 0.140 63.212 63.100 -0.046 0.000 0.783 594 P CB 1.596 33.275 31.700 -0.036 0.000 0.898 595 E N -0.569 119.581 120.200 -0.083 0.000 2.393 595 E HA 0.222 4.572 4.350 -0.001 0.000 0.273 595 E C 0.482 177.024 176.600 -0.096 0.000 0.918 595 E CA -0.671 55.670 56.400 -0.099 0.000 0.773 595 E CB 1.533 31.137 29.700 -0.160 0.000 1.275 595 E HN 0.445 nan 8.360 nan 0.000 0.451 596 E N 1.866 122.019 120.200 -0.080 0.000 1.941 596 E HA -0.238 4.112 4.350 -0.001 0.000 0.231 596 E C -0.523 176.035 176.600 -0.070 0.000 0.874 596 E CA 1.861 58.224 56.400 -0.062 0.000 0.937 596 E CB 0.044 29.715 29.700 -0.049 0.000 0.809 596 E HN 0.386 nan 8.360 nan 0.000 0.586 597 Q N -1.647 118.109 119.800 -0.072 0.000 2.776 597 Q HA 0.257 4.597 4.340 -0.001 0.000 0.248 597 Q C -1.667 174.302 176.000 -0.052 0.000 0.990 597 Q CA -0.412 55.351 55.803 -0.067 0.000 0.953 597 Q CB 0.610 29.323 28.738 -0.041 0.000 1.801 597 Q HN 0.395 nan 8.270 nan 0.000 0.448 598 M N 2.288 121.853 119.600 -0.060 0.000 2.200 598 M HA 0.272 4.752 4.480 -0.001 0.000 0.355 598 M C 0.020 176.318 176.300 -0.004 0.000 1.283 598 M CA 0.391 55.666 55.300 -0.041 0.000 1.124 598 M CB 1.162 33.719 32.600 -0.071 0.000 1.625 598 M HN 0.613 nan 8.290 nan 0.000 0.463 599 T N 1.023 115.586 114.554 0.016 0.000 2.874 599 T HA 0.281 4.630 4.350 -0.001 0.000 0.281 599 T C 0.839 175.598 174.700 0.097 0.000 0.994 599 T CA -0.604 61.536 62.100 0.067 0.000 1.015 599 T CB 0.431 69.339 68.868 0.066 0.000 1.028 599 T HN 0.561 nan 8.240 nan 0.000 0.523 600 F N 1.100 121.073 119.950 0.038 0.000 2.171 600 F HA 0.027 4.553 4.527 -0.000 0.000 0.300 600 F C 2.517 178.375 175.800 0.096 0.000 1.090 600 F CA 1.721 59.774 58.000 0.088 0.000 1.293 600 F CB -0.224 38.831 39.000 0.092 0.000 1.013 600 F HN 0.718 nan 8.300 nan 0.000 0.486 601 K N 0.129 120.622 120.400 0.155 0.000 2.097 601 K HA -0.206 4.114 4.320 -0.001 0.000 0.206 601 K C 1.701 178.291 176.600 -0.017 0.000 1.049 601 K CA 1.913 58.242 56.287 0.070 0.000 0.933 601 K CB -0.343 32.208 32.500 0.086 0.000 0.717 601 K HN 0.225 nan 8.250 nan 0.000 0.442 602 D N 1.066 121.452 120.400 -0.024 0.000 2.097 602 D HA -0.165 4.474 4.640 -0.001 0.000 0.195 602 D C 2.057 178.290 176.300 -0.111 0.000 0.989 602 D CA 1.057 55.033 54.000 -0.039 0.000 0.827 602 D CB -0.191 40.599 40.800 -0.016 0.000 0.966 602 D HN 0.250 nan 8.370 nan 0.000 0.456 603 L N 0.482 121.565 121.223 -0.233 0.000 2.012 603 L HA -0.157 4.183 4.340 -0.001 0.000 0.210 603 L C 2.620 179.272 176.870 -0.364 0.000 1.073 603 L CA 0.712 55.275 54.840 -0.462 0.000 0.748 603 L CB -0.551 41.025 42.059 -0.804 0.000 0.891 603 L HN -0.059 nan 8.230 nan 0.000 0.431 604 V N -0.848 118.944 119.914 -0.203 0.000 2.407 604 V HA -0.288 3.831 4.120 -0.001 0.000 0.248 604 V C 2.733 178.872 176.094 0.075 0.000 1.055 604 V CA 2.000 64.318 62.300 0.030 0.000 1.049 604 V CB -0.334 31.500 31.823 0.017 0.000 0.662 604 V HN 0.484 nan 8.190 nan 0.000 0.455 605 S N -1.216 114.501 115.700 0.029 0.000 2.368 605 S HA -0.225 4.245 4.470 -0.001 0.000 0.224 605 S C 2.098 176.767 174.600 0.115 0.000 1.029 605 S CA 1.954 60.209 58.200 0.092 0.000 0.988 605 S CB -0.527 62.701 63.200 0.047 0.000 0.838 605 S HN 0.663 nan 8.310 nan 0.000 0.462 606 C N 1.256 120.566 119.300 0.017 0.000 2.413 606 C HA -0.056 4.403 4.460 -0.001 0.000 0.276 606 C C 2.909 177.924 174.990 0.041 0.000 1.236 606 C CA 1.556 60.568 59.018 -0.011 0.000 1.735 606 C CB -1.822 25.861 27.740 -0.096 0.000 2.031 606 C HN 0.675 nan 8.230 nan 0.000 0.474 607 T N -0.262 114.326 114.554 0.058 0.000 2.684 607 T HA -0.236 4.113 4.350 -0.001 0.000 0.267 607 T C 1.572 176.462 174.700 0.316 0.000 1.036 607 T CA 2.027 64.234 62.100 0.179 0.000 1.148 607 T CB -0.539 68.479 68.868 0.250 0.000 0.863 607 T HN 0.674 nan 8.240 nan 0.000 0.436 608 Y N 1.946 122.340 120.300 0.156 0.000 2.145 608 Y HA -0.170 4.380 4.550 -0.000 0.000 0.286 608 Y C 2.549 178.519 175.900 0.118 0.000 1.145 608 Y CA 1.362 59.544 58.100 0.137 0.000 1.148 608 Y CB -0.473 38.040 38.460 0.089 0.000 0.981 608 Y HN 0.239 nan 8.280 nan 0.000 0.507 609 Q N 0.015 119.838 119.800 0.038 0.000 2.096 609 Q HA -0.198 4.142 4.340 -0.001 0.000 0.204 609 Q C 2.333 178.300 176.000 -0.056 0.000 0.982 609 Q CA 2.074 57.842 55.803 -0.058 0.000 0.850 609 Q CB -0.318 28.447 28.738 0.046 0.000 0.901 609 Q HN 0.518 nan 8.270 nan 0.000 0.422 610 L N 0.100 121.353 121.223 0.050 0.000 2.093 610 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 610 L C 2.490 179.418 176.870 0.097 0.000 1.085 610 L CA 0.845 55.756 54.840 0.118 0.000 0.755 610 L CB -0.532 41.649 42.059 0.203 0.000 0.904 610 L HN 0.214 nan 8.230 nan 0.000 0.435 611 A N -0.225 122.634 122.820 0.064 0.000 1.933 611 A HA -0.195 4.125 4.320 -0.001 0.000 0.218 611 A C 2.423 179.817 177.584 -0.317 0.000 1.175 611 A CA 1.319 53.179 52.037 -0.295 0.000 0.628 611 A CB -0.437 18.438 19.000 -0.209 0.000 0.814 611 A HN 0.281 nan 8.150 nan 0.000 0.444 612 R N -0.988 119.330 120.500 -0.304 0.000 2.075 612 R HA -0.110 4.230 4.340 -0.001 0.000 0.232 612 R C 2.418 178.567 176.300 -0.251 0.000 1.126 612 R CA 1.179 57.128 56.100 -0.253 0.000 0.963 612 R CB -0.594 29.557 30.300 -0.248 0.000 0.858 612 R HN 0.544 nan 8.270 nan 0.000 0.435 613 G N 0.700 109.370 108.800 -0.218 0.000 2.421 613 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.216 613 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.216 613 G C 1.365 176.085 174.900 -0.300 0.000 1.171 613 G CA 0.465 45.397 45.100 -0.281 0.000 0.775 613 G HN 0.087 nan 8.290 nan 0.000 0.543 614 M N 0.569 119.918 119.600 -0.419 0.000 2.132 614 M HA 0.017 4.496 4.480 -0.001 0.000 0.263 614 M C 2.246 178.173 176.300 -0.622 0.000 1.065 614 M CA 1.087 55.955 55.300 -0.721 0.000 1.122 614 M CB -1.119 30.523 32.600 -1.597 0.000 1.365 614 M HN 0.492 nan 8.290 nan 0.000 0.411 615 E N -0.583 119.352 120.200 -0.442 0.000 2.085 615 E HA -0.269 4.081 4.350 -0.001 0.000 0.194 615 E C 2.081 178.598 176.600 -0.138 0.000 0.994 615 E CA 1.425 57.730 56.400 -0.159 0.000 0.801 615 E CB -0.270 29.386 29.700 -0.075 0.000 0.743 615 E HN 0.545 nan 8.360 nan 0.000 0.453 616 Y N 0.327 120.446 120.300 -0.301 0.000 2.200 616 Y HA -0.191 4.359 4.550 -0.001 0.000 0.290 616 Y C 2.082 177.873 175.900 -0.180 0.000 1.137 616 Y CA 1.203 59.145 58.100 -0.264 0.000 1.163 616 Y CB -0.156 37.997 38.460 -0.512 0.000 0.988 616 Y HN 0.133 nan 8.280 nan 0.000 0.518 617 L N 0.759 121.859 121.223 -0.206 0.000 1.989 617 L HA -0.166 4.174 4.340 -0.001 0.000 0.211 617 L C 2.597 179.369 176.870 -0.163 0.000 1.071 617 L CA 2.209 56.962 54.840 -0.145 0.000 0.749 617 L CB -1.423 40.648 42.059 0.021 0.000 0.890 617 L HN 0.324 nan 8.230 nan 0.000 0.431 618 A N -1.245 121.468 122.820 -0.178 0.000 1.940 618 A HA -0.243 4.076 4.320 -0.001 0.000 0.219 618 A C 2.477 179.829 177.584 -0.386 0.000 1.176 618 A CA 2.106 53.913 52.037 -0.383 0.000 0.631 618 A CB -1.123 17.671 19.000 -0.343 0.000 0.814 618 A HN 0.638 nan 8.150 nan 0.000 0.446 619 S N -1.087 114.438 115.700 -0.291 0.000 2.442 619 S HA -0.132 4.337 4.470 -0.001 0.000 0.236 619 S C 1.457 175.911 174.600 -0.242 0.000 1.007 619 S CA 1.245 59.303 58.200 -0.237 0.000 0.965 619 S CB -0.255 62.821 63.200 -0.208 0.000 0.773 619 S HN 0.537 nan 8.310 nan 0.000 0.504 620 Q N 0.898 120.510 119.800 -0.313 0.000 2.320 620 Q HA 0.256 4.596 4.340 -0.001 0.000 0.201 620 Q C -0.140 175.820 176.000 -0.067 0.000 0.910 620 Q CA 0.119 55.777 55.803 -0.241 0.000 0.946 620 Q CB -0.150 28.374 28.738 -0.356 0.000 1.062 620 Q HN 0.691 nan 8.270 nan 0.000 0.503 621 K N -0.290 120.116 120.400 0.009 0.000 3.071 621 K HA -0.186 4.134 4.320 -0.001 0.000 0.265 621 K C -0.318 176.419 176.600 0.229 0.000 1.060 621 K CA 0.614 57.024 56.287 0.204 0.000 0.767 621 K CB -2.183 30.391 32.500 0.124 0.000 1.241 621 K HN 0.369 nan 8.250 nan 0.000 0.486 622 C N 1.029 120.481 119.300 0.254 0.000 2.408 622 C HA 0.738 5.198 4.460 -0.001 0.000 0.321 622 C C 0.211 175.361 174.990 0.267 0.000 1.245 622 C CA -1.059 58.065 59.018 0.176 0.000 1.523 622 C CB 0.374 28.169 27.740 0.092 0.000 2.178 622 C HN 0.395 nan 8.230 nan 0.000 0.488 623 I N 4.220 124.874 120.570 0.140 0.000 2.437 623 I HA 0.385 4.555 4.170 -0.001 0.000 0.298 623 I C 0.939 177.105 176.117 0.081 0.000 0.984 623 I CA -0.423 60.984 61.300 0.179 0.000 1.214 623 I CB 1.152 39.216 38.000 0.106 0.000 1.365 623 I HN 0.824 nan 8.210 nan 0.000 0.469 624 H N 5.730 124.846 119.070 0.077 0.000 2.370 624 H HA 0.108 4.664 4.556 -0.000 0.000 0.304 624 H C 0.968 176.205 175.328 -0.152 0.000 1.055 624 H CA 1.679 57.704 56.048 -0.037 0.000 1.373 624 H CB 0.468 30.202 29.762 -0.048 0.000 1.423 624 H HN 0.846 nan 8.280 nan 0.000 0.533 625 R N -0.862 119.667 120.500 0.049 0.000 3.746 625 R HA -0.184 4.155 4.340 -0.001 0.000 0.465 625 R C -0.243 176.102 176.300 0.075 0.000 0.725 625 R CA 1.482 57.478 56.100 -0.172 0.000 1.545 625 R CB -1.452 28.509 30.300 -0.564 0.000 2.197 625 R HN 0.307 nan 8.270 nan 0.000 0.438 626 D N 0.387 120.942 120.400 0.259 0.000 2.945 626 D HA 0.186 4.826 4.640 -0.001 0.000 0.366 626 D C -1.106 175.251 176.300 0.095 0.000 1.352 626 D CA -0.444 53.642 54.000 0.144 0.000 0.810 626 D CB 0.393 41.193 40.800 -0.001 0.000 1.170 626 D HN 0.039 nan 8.370 nan 0.000 0.461 627 L N 1.515 122.761 121.223 0.039 0.000 2.360 627 L HA 0.683 5.023 4.340 -0.001 0.000 0.276 627 L C -0.512 176.274 176.870 -0.140 0.000 1.121 627 L CA 0.167 54.885 54.840 -0.203 0.000 0.845 627 L CB 0.572 42.602 42.059 -0.050 0.000 1.143 627 L HN 0.204 nan 8.230 nan 0.000 0.452 628 A N 3.798 126.474 122.820 -0.240 0.000 2.586 628 A HA 0.663 4.982 4.320 -0.001 0.000 0.291 628 A C 0.462 177.974 177.584 -0.120 0.000 1.062 628 A CA -0.146 51.740 52.037 -0.253 0.000 0.666 628 A CB 0.201 18.616 19.000 -0.975 0.000 1.281 628 A HN 1.043 nan 8.150 nan 0.000 0.421 629 A N 0.718 123.559 122.820 0.035 0.000 1.948 629 A HA -0.179 4.141 4.320 -0.001 0.000 0.220 629 A C 1.923 179.485 177.584 -0.038 0.000 1.177 629 A CA 2.209 54.258 52.037 0.019 0.000 0.636 629 A CB -0.679 18.382 19.000 0.101 0.000 0.815 629 A HN 1.194 nan 8.150 nan 0.000 0.449 630 R N -0.415 120.042 120.500 -0.072 0.000 2.241 630 R HA -0.029 4.311 4.340 -0.001 0.000 0.224 630 R C 0.760 176.995 176.300 -0.108 0.000 1.101 630 R CA 1.737 57.786 56.100 -0.085 0.000 0.995 630 R CB -0.663 29.565 30.300 -0.120 0.000 0.870 630 R HN 0.608 nan 8.270 nan 0.000 0.463 631 N N 0.211 118.823 118.700 -0.147 0.000 2.238 631 N HA 0.139 4.879 4.740 -0.001 0.000 0.222 631 N C -1.276 174.150 175.510 -0.139 0.000 1.133 631 N CA -0.381 52.583 53.050 -0.144 0.000 0.854 631 N CB 1.293 39.674 38.487 -0.176 0.000 1.041 631 N HN -0.079 nan 8.380 nan 0.000 0.510 632 V N 1.874 121.720 119.914 -0.115 0.000 2.459 632 V HA 0.395 4.515 4.120 -0.001 0.000 0.295 632 V C -0.135 175.899 176.094 -0.100 0.000 1.029 632 V CA -0.675 61.562 62.300 -0.105 0.000 0.874 632 V CB 1.994 33.757 31.823 -0.100 0.000 0.985 632 V HN 0.122 nan 8.190 nan 0.000 0.438 633 L N 4.680 125.843 121.223 -0.101 0.000 2.331 633 L HA 0.690 5.029 4.340 -0.001 0.000 0.275 633 L C -0.680 176.079 176.870 -0.184 0.000 1.022 633 L CA -0.863 53.901 54.840 -0.128 0.000 0.812 633 L CB 2.110 44.106 42.059 -0.106 0.000 1.257 633 L HN 0.336 nan 8.230 nan 0.000 0.435 634 V N 1.016 120.775 119.914 -0.258 0.000 2.448 634 V HA 0.484 4.604 4.120 -0.001 0.000 0.295 634 V C -0.019 175.901 176.094 -0.290 0.000 1.025 634 V CA -0.401 61.683 62.300 -0.360 0.000 0.859 634 V CB 1.723 33.109 31.823 -0.729 0.000 0.988 634 V HN 0.805 nan 8.190 nan 0.000 0.431 635 T N 2.239 116.656 114.554 -0.230 0.000 2.924 635 T HA 0.488 4.838 4.350 -0.001 0.000 0.291 635 T C 0.687 175.310 174.700 -0.128 0.000 1.045 635 T CA 0.228 62.215 62.100 -0.188 0.000 1.015 635 T CB 1.320 70.087 68.868 -0.168 0.000 1.103 635 T HN 0.985 nan 8.240 nan 0.000 0.496 636 E N 2.202 122.348 120.200 -0.090 0.000 3.626 636 E HA -0.363 3.987 4.350 -0.001 0.000 0.491 636 E C 0.267 176.851 176.600 -0.027 0.000 1.665 636 E CA 2.021 58.396 56.400 -0.041 0.000 1.182 636 E CB -0.896 28.785 29.700 -0.031 0.000 1.106 636 E HN 0.552 nan 8.360 nan 0.000 0.367 637 N N 1.736 120.419 118.700 -0.028 0.000 3.250 637 N HA 0.097 4.836 4.740 -0.001 0.000 0.307 637 N C -0.820 174.676 175.510 -0.023 0.000 1.355 637 N CA 0.671 53.712 53.050 -0.013 0.000 1.192 637 N CB -0.586 37.897 38.487 -0.007 0.000 1.478 637 N HN 0.472 nan 8.380 nan 0.000 0.543 638 N N -0.318 118.356 118.700 -0.044 0.000 2.740 638 N HA -0.192 4.548 4.740 -0.001 0.000 0.248 638 N C -1.524 173.930 175.510 -0.094 0.000 1.062 638 N CA 0.604 53.607 53.050 -0.078 0.000 0.704 638 N CB -1.058 37.434 38.487 0.008 0.000 0.968 638 N HN 0.066 nan 8.380 nan 0.000 0.547 639 V N 1.824 121.674 119.914 -0.107 0.000 2.407 639 V HA 0.363 4.483 4.120 -0.001 0.000 0.278 639 V C 0.826 176.852 176.094 -0.113 0.000 1.037 639 V CA -0.449 61.801 62.300 -0.083 0.000 0.900 639 V CB 1.461 33.243 31.823 -0.068 0.000 0.983 639 V HN 0.209 nan 8.190 nan 0.000 0.459 640 M N 5.407 124.957 119.600 -0.083 0.000 2.185 640 M HA 0.429 4.909 4.480 -0.001 0.000 0.357 640 M C -0.260 176.011 176.300 -0.049 0.000 1.260 640 M CA 0.119 55.367 55.300 -0.087 0.000 1.124 640 M CB 0.504 33.069 32.600 -0.058 0.000 1.600 640 M HN 0.507 nan 8.290 nan 0.000 0.467 641 K N 4.143 124.510 120.400 -0.056 0.000 2.502 641 K HA 0.554 4.874 4.320 -0.001 0.000 0.254 641 K C -0.752 175.853 176.600 0.008 0.000 0.947 641 K CA -0.579 55.703 56.287 -0.007 0.000 0.834 641 K CB 2.063 34.553 32.500 -0.017 0.000 1.112 641 K HN 0.625 nan 8.250 nan 0.000 0.427 642 I N 2.690 123.290 120.570 0.051 0.000 2.648 642 I HA 0.068 4.238 4.170 -0.001 0.000 0.284 642 I C 0.486 176.681 176.117 0.131 0.000 1.153 642 I CA 0.424 61.736 61.300 0.021 0.000 1.426 642 I CB 0.774 38.797 38.000 0.038 0.000 1.381 642 I HN 0.720 nan 8.210 nan 0.000 0.571 643 A N 3.965 126.772 122.820 -0.023 0.000 2.507 643 A HA 0.610 4.929 4.320 -0.001 0.000 0.284 643 A C -0.602 176.895 177.584 -0.144 0.000 1.281 643 A CA -0.481 51.597 52.037 0.068 0.000 0.744 643 A CB 0.979 20.017 19.000 0.063 0.000 1.332 643 A HN 0.634 nan 8.150 nan 0.000 0.454 644 D N -1.573 118.822 120.400 -0.008 0.000 3.187 644 D HA -0.129 4.511 4.640 -0.001 0.000 0.244 644 D C -0.737 175.385 176.300 -0.297 0.000 1.114 644 D CA 0.790 54.745 54.000 -0.074 0.000 0.920 644 D CB -1.262 39.490 40.800 -0.080 0.000 0.970 644 D HN 0.423 nan 8.370 nan 0.000 0.418 645 F N -0.368 119.513 119.950 -0.116 0.000 2.798 645 F HA 0.357 4.883 4.527 -0.001 0.000 0.291 645 F C 2.143 177.806 175.800 -0.228 0.000 1.174 645 F CA 0.141 57.987 58.000 -0.257 0.000 1.392 645 F CB 0.447 39.345 39.000 -0.170 0.000 0.966 645 F HN 0.320 nan 8.300 nan 0.000 0.509 646 G N 0.025 108.766 108.800 -0.098 0.000 2.422 646 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.218 646 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.218 646 G C 1.406 176.229 174.900 -0.127 0.000 1.140 646 G CA 0.602 45.652 45.100 -0.084 0.000 0.775 646 G HN 0.427 nan 8.290 nan 0.000 0.545 647 L N 0.418 121.515 121.223 -0.209 0.000 2.640 647 L HA 0.421 4.760 4.340 -0.001 0.000 0.230 647 L C 1.609 178.292 176.870 -0.311 0.000 1.123 647 L CA -0.408 54.292 54.840 -0.233 0.000 0.900 647 L CB 0.169 42.093 42.059 -0.224 0.000 1.146 647 L HN 0.159 nan 8.230 nan 0.000 0.484 648 A N 1.094 123.728 122.820 -0.309 0.000 2.507 648 A HA 0.427 4.747 4.320 -0.001 0.000 0.235 648 A C 0.134 177.580 177.584 -0.230 0.000 1.070 648 A CA 0.335 52.218 52.037 -0.258 0.000 0.768 648 A CB 0.215 19.183 19.000 -0.053 0.000 1.011 648 A HN 0.207 nan 8.150 nan 0.000 0.502 649 R N 0.642 120.995 120.500 -0.246 0.000 2.740 649 R HA 0.348 4.688 4.340 -0.001 0.000 0.273 649 R C -1.720 174.514 176.300 -0.109 0.000 0.998 649 R CA -0.825 55.125 56.100 -0.251 0.000 0.900 649 R CB 1.683 31.622 30.300 -0.600 0.000 1.223 649 R HN 0.837 nan 8.270 nan 0.000 0.466 650 D N 2.373 122.747 120.400 -0.044 0.000 2.317 650 D HA 0.212 4.852 4.640 -0.001 0.000 0.234 650 D C 0.659 176.984 176.300 0.042 0.000 1.112 650 D CA -0.502 53.503 54.000 0.009 0.000 0.840 650 D CB 0.641 41.447 40.800 0.009 0.000 1.078 650 D HN 0.573 nan 8.370 nan 0.000 0.486 651 I N 0.784 121.384 120.570 0.050 0.000 3.736 651 I HA 0.356 4.526 4.170 -0.001 0.000 0.338 651 I C 0.197 176.345 176.117 0.052 0.000 1.558 651 I CA -0.900 60.434 61.300 0.057 0.000 1.147 651 I CB -0.387 37.634 38.000 0.035 0.000 1.275 651 I HN 0.037 nan 8.210 nan 0.000 0.454 652 N N 2.586 121.316 118.700 0.050 0.000 2.483 652 N HA 0.029 4.769 4.740 -0.001 0.000 0.264 652 N C 0.289 175.814 175.510 0.025 0.000 1.197 652 N CA 0.731 53.807 53.050 0.044 0.000 0.927 652 N CB -0.104 38.403 38.487 0.033 0.000 1.065 652 N HN 0.519 nan 8.380 nan 0.000 0.461 653 N N 0.029 118.742 118.700 0.022 0.000 2.850 653 N HA -0.214 4.526 4.740 -0.001 0.000 0.249 653 N C -0.945 174.555 175.510 -0.016 0.000 1.060 653 N CA 0.969 54.022 53.050 0.005 0.000 0.825 653 N CB -1.401 37.087 38.487 0.002 0.000 1.132 653 N HN 0.647 nan 8.380 nan 0.000 0.564 654 I N -4.494 116.063 120.570 -0.022 0.000 2.769 654 I HA 0.469 4.639 4.170 -0.001 0.000 0.298 654 I C -0.002 176.070 176.117 -0.075 0.000 1.128 654 I CA -0.914 60.339 61.300 -0.079 0.000 1.031 654 I CB 2.014 39.953 38.000 -0.102 0.000 1.235 654 I HN -0.319 nan 8.210 nan 0.000 0.423 655 D N 2.804 123.121 120.400 -0.138 0.000 2.224 655 D HA 0.029 4.668 4.640 -0.001 0.000 0.205 655 D C -0.454 175.887 176.300 0.070 0.000 0.965 655 D CA 2.072 56.053 54.000 -0.031 0.000 0.852 655 D CB -0.046 40.772 40.800 0.029 0.000 0.947 655 D HN 0.660 nan 8.370 nan 0.000 0.494 656 Y N -3.218 117.107 120.300 0.043 0.000 2.732 656 Y HA 0.407 4.957 4.550 -0.001 0.000 0.342 656 Y C -1.685 174.282 175.900 0.111 0.000 1.203 656 Y CA -1.916 56.227 58.100 0.072 0.000 1.092 656 Y CB 0.235 38.727 38.460 0.054 0.000 1.345 656 Y HN -0.188 nan 8.280 nan 0.000 0.458 657 Y N 2.486 122.949 120.300 0.272 0.000 2.352 657 Y HA 0.594 5.143 4.550 -0.001 0.000 0.326 657 Y C -0.390 175.702 175.900 0.321 0.000 1.166 657 Y CA -0.906 57.305 58.100 0.184 0.000 1.182 657 Y CB 1.437 39.972 38.460 0.125 0.000 1.216 657 Y HN 0.745 nan 8.280 nan 0.000 0.474 658 K N 4.551 124.713 120.400 -0.397 0.000 2.316 658 K HA 0.310 4.630 4.320 -0.001 0.000 0.267 658 K C -1.119 175.336 176.600 -0.241 0.000 1.025 658 K CA -0.380 55.822 56.287 -0.142 0.000 0.896 658 K CB 0.195 32.638 32.500 -0.094 0.000 1.124 658 K HN 0.677 nan 8.250 nan 0.000 0.451 659 N N 1.568 120.324 118.700 0.093 0.000 2.415 659 N HA 0.097 4.836 4.740 -0.001 0.000 0.248 659 N C -0.597 174.950 175.510 0.063 0.000 1.271 659 N CA 0.024 53.177 53.050 0.172 0.000 0.913 659 N CB 0.677 39.273 38.487 0.181 0.000 1.129 659 N HN 0.740 nan 8.380 nan 0.000 0.444 660 T N -2.182 112.416 114.554 0.074 0.000 2.828 660 T HA 0.136 4.486 4.350 -0.001 0.000 0.290 660 T C 1.347 176.061 174.700 0.024 0.000 1.019 660 T CA -0.550 61.570 62.100 0.033 0.000 1.031 660 T CB 0.427 69.316 68.868 0.036 0.000 1.001 660 T HN 0.372 nan 8.240 nan 0.000 0.531 661 T N 1.226 115.784 114.554 0.007 0.000 2.607 661 T HA -0.097 4.253 4.350 -0.001 0.000 0.267 661 T C 0.810 175.505 174.700 -0.008 0.000 1.049 661 T CA 1.233 63.331 62.100 -0.004 0.000 1.162 661 T CB -0.367 68.494 68.868 -0.012 0.000 0.863 661 T HN 0.600 nan 8.240 nan 0.000 0.424 662 N N 1.779 120.478 118.700 -0.002 0.000 2.707 662 N HA 0.407 5.147 4.740 -0.001 0.000 0.235 662 N C 0.162 175.682 175.510 0.018 0.000 1.028 662 N CA -0.117 52.933 53.050 0.001 0.000 0.906 662 N CB 1.332 39.817 38.487 -0.003 0.000 1.131 662 N HN 0.359 nan 8.380 nan 0.000 0.509 663 G N 0.329 109.146 108.800 0.028 0.000 2.588 663 G HA2 0.165 4.125 3.960 -0.001 0.000 0.278 663 G HA3 0.165 4.125 3.960 -0.001 0.000 0.278 663 G C 0.454 175.373 174.900 0.033 0.000 1.307 663 G CA -0.436 44.685 45.100 0.035 0.000 1.016 663 G HN 0.473 nan 8.290 nan 0.000 0.503 664 R N -0.716 119.797 120.500 0.022 0.000 2.696 664 R HA 0.243 4.583 4.340 -0.001 0.000 0.355 664 R C -0.352 175.954 176.300 0.010 0.000 1.138 664 R CA -0.162 55.946 56.100 0.014 0.000 1.059 664 R CB 0.076 30.375 30.300 -0.002 0.000 1.380 664 R HN 0.192 nan 8.270 nan 0.000 0.578 665 L N 1.686 122.929 121.223 0.033 0.000 2.282 665 L HA 0.435 4.774 4.340 -0.001 0.000 0.288 665 L C -2.178 174.750 176.870 0.096 0.000 1.033 665 L CA -2.397 52.473 54.840 0.050 0.000 0.807 665 L CB 1.236 43.339 42.059 0.074 0.000 1.209 665 L HN -0.226 nan 8.230 nan 0.000 0.423 666 P HA -0.087 nan 4.420 nan 0.000 0.260 666 P C 1.038 178.511 177.300 0.289 0.000 1.185 666 P CA -0.058 63.160 63.100 0.196 0.000 0.763 666 P CB 0.737 32.528 31.700 0.151 0.000 0.776 667 V N 3.079 123.114 119.914 0.202 0.000 2.407 667 V HA -0.257 3.863 4.120 -0.001 0.000 0.248 667 V C 1.587 177.738 176.094 0.094 0.000 1.055 667 V CA 1.431 63.800 62.300 0.115 0.000 1.049 667 V CB -1.050 30.783 31.823 0.017 0.000 0.662 667 V HN 0.389 nan 8.190 nan 0.000 0.455 668 K N -0.980 119.502 120.400 0.137 0.000 2.442 668 K HA -0.069 4.251 4.320 -0.001 0.000 0.198 668 K C 1.652 178.242 176.600 -0.016 0.000 1.044 668 K CA 1.596 57.864 56.287 -0.032 0.000 0.948 668 K CB -0.171 32.187 32.500 -0.237 0.000 0.762 668 K HN 0.704 nan 8.250 nan 0.000 0.472 669 W N 0.133 121.538 121.300 0.175 0.000 3.127 669 W HA 0.248 4.908 4.660 -0.000 0.000 0.344 669 W C 0.083 176.777 176.519 0.291 0.000 1.151 669 W CA -0.467 57.032 57.345 0.256 0.000 1.765 669 W CB 0.285 29.864 29.460 0.198 0.000 1.085 669 W HN -0.042 nan 8.180 nan 0.000 0.596 670 M N 1.035 120.822 119.600 0.312 0.000 2.162 670 M HA 0.326 4.805 4.480 -0.001 0.000 0.356 670 M C 0.661 176.733 176.300 -0.379 0.000 1.303 670 M CA -0.111 55.235 55.300 0.076 0.000 1.116 670 M CB 1.084 33.689 32.600 0.007 0.000 1.632 670 M HN -0.247 nan 8.290 nan 0.000 0.469 671 A N 5.489 127.971 122.820 -0.563 0.000 2.445 671 A HA 0.261 4.581 4.320 -0.001 0.000 0.242 671 A C -1.811 175.232 177.584 -0.901 0.000 1.075 671 A CA -1.182 50.109 52.037 -1.243 0.000 0.777 671 A CB -0.313 18.337 19.000 -0.583 0.000 1.013 671 A HN 0.617 nan 8.150 nan 0.000 0.493 672 P HA -0.171 nan 4.420 nan 0.000 0.216 672 P C 0.785 177.872 177.300 -0.355 0.000 1.150 672 P CA 1.702 64.443 63.100 -0.597 0.000 0.837 672 P CB 0.145 31.662 31.700 -0.305 0.000 0.786 673 E N -0.156 119.882 120.200 -0.271 0.000 2.077 673 E HA -0.155 4.195 4.350 -0.001 0.000 0.193 673 E C 2.104 178.606 176.600 -0.163 0.000 0.989 673 E CA 1.587 57.891 56.400 -0.161 0.000 0.800 673 E CB -1.262 28.340 29.700 -0.164 0.000 0.746 673 E HN 0.187 nan 8.360 nan 0.000 0.452 674 A N 0.826 123.523 122.820 -0.206 0.000 1.873 674 A HA -0.080 4.240 4.320 -0.001 0.000 0.215 674 A C 2.239 179.741 177.584 -0.136 0.000 1.186 674 A CA 0.978 52.968 52.037 -0.078 0.000 0.616 674 A CB -0.714 18.310 19.000 0.039 0.000 0.823 674 A HN 0.221 nan 8.150 nan 0.000 0.442 675 L N -1.804 119.221 121.223 -0.330 0.000 2.017 675 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 675 L C 2.397 178.994 176.870 -0.455 0.000 1.073 675 L CA 1.758 56.306 54.840 -0.486 0.000 0.745 675 L CB -0.285 41.241 42.059 -0.888 0.000 0.894 675 L HN 0.547 nan 8.230 nan 0.000 0.432 676 F N -1.474 118.427 119.950 -0.081 0.000 2.505 676 F HA -0.004 4.523 4.527 -0.001 0.000 0.289 676 F C 1.644 177.396 175.800 -0.081 0.000 1.101 676 F CA -0.132 57.816 58.000 -0.087 0.000 1.446 676 F CB 0.150 39.098 39.000 -0.087 0.000 1.123 676 F HN 0.044 nan 8.300 nan 0.000 0.564 677 D N -0.142 120.293 120.400 0.059 0.000 2.441 677 D HA 0.125 4.765 4.640 -0.001 0.000 0.210 677 D C 0.530 176.810 176.300 -0.034 0.000 1.102 677 D CA 0.080 54.079 54.000 -0.001 0.000 0.840 677 D CB 0.125 40.902 40.800 -0.039 0.000 0.990 677 D HN 0.042 nan 8.370 nan 0.000 0.505 678 R N -0.278 120.209 120.500 -0.022 0.000 3.875 678 R HA -0.144 4.195 4.340 -0.001 0.000 0.321 678 R C -0.000 176.320 176.300 0.034 0.000 1.196 678 R CA 0.581 56.690 56.100 0.015 0.000 0.868 678 R CB -2.420 27.888 30.300 0.013 0.000 1.333 678 R HN 0.226 nan 8.270 nan 0.000 0.522 679 V N -2.750 117.147 119.914 -0.029 0.000 2.547 679 V HA 0.705 4.825 4.120 -0.001 0.000 0.299 679 V C -0.464 175.675 176.094 0.073 0.000 1.040 679 V CA -0.837 61.429 62.300 -0.058 0.000 0.913 679 V CB 1.726 33.326 31.823 -0.372 0.000 0.992 679 V HN 0.163 nan 8.190 nan 0.000 0.449 680 Y N 3.351 123.734 120.300 0.139 0.000 2.346 680 Y HA 0.700 5.250 4.550 -0.000 0.000 0.332 680 Y C 0.261 176.248 175.900 0.146 0.000 0.985 680 Y CA 0.167 58.354 58.100 0.144 0.000 1.112 680 Y CB 2.076 40.652 38.460 0.194 0.000 1.170 680 Y HN 1.156 nan 8.280 nan 0.000 0.447 681 T N -0.407 114.130 114.554 -0.030 0.000 2.831 681 T HA 0.264 4.614 4.350 -0.001 0.000 0.287 681 T C 0.648 175.355 174.700 0.012 0.000 1.070 681 T CA -0.648 61.468 62.100 0.025 0.000 1.010 681 T CB 1.154 70.041 68.868 0.031 0.000 1.264 681 T HN 0.675 nan 8.240 nan 0.000 0.532 682 H N 0.223 119.399 119.070 0.176 0.000 2.426 682 H HA -0.063 4.493 4.556 -0.000 0.000 0.298 682 H C 2.072 177.456 175.328 0.094 0.000 1.107 682 H CA 1.686 57.860 56.048 0.210 0.000 1.298 682 H CB -0.013 29.859 29.762 0.183 0.000 1.377 682 H HN 0.492 nan 8.280 nan 0.000 0.519 683 Q N 0.266 120.128 119.800 0.103 0.000 2.291 683 Q HA -0.030 4.310 4.340 -0.001 0.000 0.205 683 Q C 2.296 178.310 176.000 0.023 0.000 0.970 683 Q CA 0.510 56.317 55.803 0.006 0.000 0.876 683 Q CB -0.057 28.684 28.738 0.006 0.000 0.935 683 Q HN 0.360 nan 8.270 nan 0.000 0.455 684 S N 1.031 116.674 115.700 -0.095 0.000 2.395 684 S HA -0.079 4.391 4.470 -0.001 0.000 0.225 684 S C 1.300 175.942 174.600 0.069 0.000 1.027 684 S CA 0.759 58.796 58.200 -0.271 0.000 0.965 684 S CB 0.009 62.496 63.200 -1.188 0.000 0.812 684 S HN 0.300 nan 8.310 nan 0.000 0.482 685 D N 1.302 121.861 120.400 0.264 0.000 2.178 685 D HA -0.021 4.618 4.640 -0.001 0.000 0.202 685 D C 1.920 178.582 176.300 0.604 0.000 0.974 685 D CA 0.509 54.851 54.000 0.571 0.000 0.841 685 D CB -0.251 40.985 40.800 0.727 0.000 0.953 685 D HN 0.150 nan 8.370 nan 0.000 0.478 686 V N 0.793 120.855 119.914 0.247 0.000 2.407 686 V HA -0.195 3.925 4.120 -0.001 0.000 0.248 686 V C 2.159 178.456 176.094 0.339 0.000 1.055 686 V CA 1.209 63.509 62.300 0.001 0.000 1.049 686 V CB -0.426 31.198 31.823 -0.332 0.000 0.662 686 V HN 0.416 nan 8.190 nan 0.000 0.455 687 W N 1.145 122.575 121.300 0.218 0.000 2.355 687 W HA -0.190 4.469 4.660 -0.000 0.000 0.309 687 W C 2.478 179.263 176.519 0.444 0.000 1.206 687 W CA 2.036 59.584 57.345 0.339 0.000 1.284 687 W CB -0.592 29.007 29.460 0.231 0.000 1.145 687 W HN 0.331 nan 8.180 nan 0.000 0.502 688 S N 0.822 116.968 115.700 0.742 0.000 2.383 688 S HA -0.238 4.231 4.470 -0.001 0.000 0.229 688 S C 1.579 176.507 174.600 0.548 0.000 1.030 688 S CA 1.612 60.215 58.200 0.671 0.000 1.002 688 S CB -1.078 62.483 63.200 0.602 0.000 0.829 688 S HN 0.311 nan 8.310 nan 0.000 0.467 689 F N 2.565 122.766 119.950 0.418 0.000 2.161 689 F HA -0.051 4.476 4.527 -0.001 0.000 0.300 689 F C 2.257 178.217 175.800 0.267 0.000 1.089 689 F CA 1.157 59.367 58.000 0.350 0.000 1.282 689 F CB -0.861 38.416 39.000 0.462 0.000 1.010 689 F HN 0.230 nan 8.300 nan 0.000 0.485 690 G N -0.298 108.684 108.800 0.303 0.000 2.418 690 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.217 690 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.217 690 G C 1.716 176.832 174.900 0.361 0.000 1.158 690 G CA 1.190 46.339 45.100 0.082 0.000 0.771 690 G HN 0.320 nan 8.290 nan 0.000 0.545 691 V N 0.811 121.012 119.914 0.480 0.000 2.427 691 V HA -0.117 4.002 4.120 -0.001 0.000 0.248 691 V C 2.656 178.925 176.094 0.292 0.000 1.051 691 V CA 1.502 63.971 62.300 0.281 0.000 1.048 691 V CB -0.474 31.322 31.823 -0.045 0.000 0.666 691 V HN 0.350 nan 8.190 nan 0.000 0.456 692 L N -0.280 121.094 121.223 0.251 0.000 2.042 692 L HA -0.174 4.166 4.340 -0.001 0.000 0.210 692 L C 2.315 179.207 176.870 0.038 0.000 1.076 692 L CA 2.032 56.957 54.840 0.142 0.000 0.749 692 L CB -0.533 41.491 42.059 -0.058 0.000 0.893 692 L HN 0.220 nan 8.230 nan 0.000 0.432 693 M N -2.318 117.247 119.600 -0.058 0.000 2.108 693 M HA -0.279 4.201 4.480 -0.001 0.000 0.261 693 M C 2.234 178.709 176.300 0.292 0.000 1.066 693 M CA 2.339 57.674 55.300 0.059 0.000 1.107 693 M CB -0.802 31.826 32.600 0.046 0.000 1.356 693 M HN 0.505 nan 8.290 nan 0.000 0.406 694 W N 1.678 123.061 121.300 0.140 0.000 2.363 694 W HA -0.166 4.494 4.660 -0.001 0.000 0.296 694 W C 2.043 178.630 176.519 0.114 0.000 1.212 694 W CA 1.567 59.017 57.345 0.175 0.000 1.260 694 W CB 0.013 29.590 29.460 0.196 0.000 1.131 694 W HN 0.222 nan 8.180 nan 0.000 0.530 695 E N 0.038 120.478 120.200 0.399 0.000 2.047 695 E HA -0.238 4.112 4.350 -0.001 0.000 0.191 695 E C 2.101 178.713 176.600 0.019 0.000 0.987 695 E CA 1.734 58.288 56.400 0.256 0.000 0.799 695 E CB -0.481 29.397 29.700 0.296 0.000 0.752 695 E HN 0.352 nan 8.360 nan 0.000 0.449 696 I N 0.332 120.874 120.570 -0.046 0.000 2.142 696 I HA -0.260 3.910 4.170 -0.001 0.000 0.240 696 I C 1.863 177.725 176.117 -0.425 0.000 1.078 696 I CA 1.273 62.416 61.300 -0.262 0.000 1.343 696 I CB -0.220 37.541 38.000 -0.398 0.000 1.046 696 I HN 0.034 nan 8.210 nan 0.000 0.405 697 F N 0.612 120.471 119.950 -0.153 0.000 2.802 697 F HA -0.071 4.456 4.527 -0.001 0.000 0.300 697 F C 2.258 177.897 175.800 -0.268 0.000 1.168 697 F CA 0.985 58.874 58.000 -0.185 0.000 1.433 697 F CB -0.601 38.310 39.000 -0.150 0.000 1.115 697 F HN 0.138 nan 8.300 nan 0.000 0.582 698 T N -3.130 111.260 114.554 -0.274 0.000 3.145 698 T HA 0.240 4.590 4.350 -0.001 0.000 0.255 698 T C 0.696 175.280 174.700 -0.194 0.000 1.039 698 T CA -0.188 61.692 62.100 -0.367 0.000 0.928 698 T CB -0.617 67.812 68.868 -0.731 0.000 1.029 698 T HN 0.174 nan 8.240 nan 0.000 0.554 699 L N 0.892 122.021 121.223 -0.157 0.000 3.660 699 L HA -0.200 4.139 4.340 -0.001 0.000 0.440 699 L C 1.206 178.041 176.870 -0.058 0.000 1.262 699 L CA 0.496 55.270 54.840 -0.110 0.000 0.837 699 L CB -2.348 39.657 42.059 -0.091 0.000 1.689 699 L HN 0.727 nan 8.230 nan 0.000 0.890 700 G N -1.405 107.378 108.800 -0.028 0.000 2.130 700 G HA2 -0.098 3.862 3.960 -0.001 0.000 0.216 700 G HA3 -0.098 3.862 3.960 -0.001 0.000 0.216 700 G C 0.543 175.493 174.900 0.084 0.000 0.999 700 G CA 0.043 45.169 45.100 0.043 0.000 0.686 700 G HN 1.089 nan 8.290 nan 0.000 0.515 701 G N -0.280 108.557 108.800 0.062 0.000 2.606 701 G HA2 0.499 4.458 3.960 -0.001 0.000 0.252 701 G HA3 0.499 4.458 3.960 -0.001 0.000 0.252 701 G C 0.286 175.393 174.900 0.346 0.000 1.206 701 G CA 0.590 45.779 45.100 0.149 0.000 0.861 701 G HN 0.790 nan 8.290 nan 0.000 0.561 702 S N 2.501 118.393 115.700 0.321 0.000 2.452 702 S HA 0.407 4.876 4.470 -0.001 0.000 0.284 702 S C -1.909 172.749 174.600 0.097 0.000 1.171 702 S CA -0.815 57.525 58.200 0.232 0.000 1.064 702 S CB 1.566 64.859 63.200 0.155 0.000 0.967 702 S HN 0.540 nan 8.310 nan 0.000 0.484 703 P HA -0.049 nan 4.420 nan 0.000 0.266 703 P C -0.779 176.166 177.300 -0.592 0.000 1.193 703 P CA 0.112 62.712 63.100 -0.834 0.000 0.770 703 P CB -0.082 31.005 31.700 -1.023 0.000 0.836 704 Y N -1.154 118.750 120.300 -0.661 0.000 2.981 704 Y HA -0.170 4.379 4.550 -0.001 0.000 0.204 704 Y C -1.355 174.415 175.900 -0.217 0.000 1.265 704 Y CA -0.087 57.787 58.100 -0.377 0.000 0.941 704 Y CB -2.607 35.641 38.460 -0.354 0.000 1.254 704 Y HN 0.416 nan 8.280 nan 0.000 0.469 705 P HA 0.126 nan 4.420 nan 0.000 0.262 705 P C 1.183 178.500 177.300 0.029 0.000 1.182 705 P CA 1.660 64.779 63.100 0.032 0.000 0.761 705 P CB 1.222 32.990 31.700 0.113 0.000 0.795 706 G N 2.970 111.782 108.800 0.020 0.000 2.162 706 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.260 706 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.260 706 G C 0.073 174.960 174.900 -0.022 0.000 0.976 706 G CA -0.085 45.019 45.100 0.006 0.000 0.655 706 G HN 0.557 nan 8.290 nan 0.000 0.533 707 I N 2.854 123.400 120.570 -0.039 0.000 2.354 707 I HA 0.295 4.465 4.170 -0.001 0.000 0.286 707 I C -1.835 174.214 176.117 -0.113 0.000 1.007 707 I CA -2.357 58.886 61.300 -0.094 0.000 1.167 707 I CB 1.883 39.797 38.000 -0.143 0.000 1.320 707 I HN -0.091 nan 8.210 nan 0.000 0.458 708 P HA 0.055 nan 4.420 nan 0.000 0.271 708 P C 1.102 178.280 177.300 -0.202 0.000 1.218 708 P CA -0.159 62.873 63.100 -0.112 0.000 0.780 708 P CB 1.778 33.433 31.700 -0.075 0.000 0.901 709 V N 2.718 122.505 119.914 -0.213 0.000 2.317 709 V HA -0.273 3.847 4.120 -0.001 0.000 0.251 709 V C 2.524 178.254 176.094 -0.605 0.000 1.065 709 V CA 2.477 64.548 62.300 -0.382 0.000 1.049 709 V CB -1.159 30.522 31.823 -0.237 0.000 0.651 709 V HN 0.674 nan 8.190 nan 0.000 0.450 710 E N 0.116 120.148 120.200 -0.280 0.000 2.333 710 E HA -0.247 4.102 4.350 -0.001 0.000 0.198 710 E C 1.635 178.174 176.600 -0.101 0.000 1.007 710 E CA 1.370 57.711 56.400 -0.099 0.000 0.845 710 E CB -0.288 29.448 29.700 0.060 0.000 0.766 710 E HN 0.741 nan 8.360 nan 0.000 0.507 711 E N -0.090 119.989 120.200 -0.202 0.000 2.431 711 E HA 0.052 4.402 4.350 -0.001 0.000 0.200 711 E C 1.753 178.211 176.600 -0.237 0.000 0.995 711 E CA -0.218 56.093 56.400 -0.149 0.000 0.915 711 E CB 0.133 29.757 29.700 -0.127 0.000 0.930 711 E HN 0.048 nan 8.360 nan 0.000 0.496 712 L N 0.475 121.441 121.223 -0.428 0.000 2.093 712 L HA -0.094 4.246 4.340 -0.001 0.000 0.208 712 L C 1.625 178.310 176.870 -0.309 0.000 1.085 712 L CA 1.559 56.102 54.840 -0.495 0.000 0.755 712 L CB -0.457 41.197 42.059 -0.675 0.000 0.904 712 L HN 0.074 nan 8.230 nan 0.000 0.435 713 F N 0.199 120.112 119.950 -0.062 0.000 2.043 713 F HA -0.371 4.156 4.527 -0.001 0.000 0.297 713 F C 2.669 178.523 175.800 0.091 0.000 1.118 713 F CA 2.036 60.089 58.000 0.087 0.000 1.202 713 F CB -0.702 38.361 39.000 0.104 0.000 0.965 713 F HN 0.048 nan 8.300 nan 0.000 0.482 714 K N 0.970 121.484 120.400 0.191 0.000 2.009 714 K HA -0.193 4.126 4.320 -0.001 0.000 0.210 714 K C 2.022 178.635 176.600 0.022 0.000 1.049 714 K CA 1.500 57.824 56.287 0.063 0.000 0.929 714 K CB -0.426 32.092 32.500 0.030 0.000 0.714 714 K HN 0.253 nan 8.250 nan 0.000 0.440 715 L N 0.963 122.170 121.223 -0.027 0.000 2.043 715 L HA -0.240 4.100 4.340 -0.001 0.000 0.212 715 L C 2.457 179.361 176.870 0.057 0.000 1.075 715 L CA 1.206 56.023 54.840 -0.038 0.000 0.752 715 L CB -0.445 41.477 42.059 -0.229 0.000 0.891 715 L HN 0.279 nan 8.230 nan 0.000 0.432 716 L N -0.624 120.638 121.223 0.064 0.000 2.156 716 L HA -0.175 4.165 4.340 -0.001 0.000 0.208 716 L C 2.577 179.548 176.870 0.168 0.000 1.095 716 L CA 1.095 56.026 54.840 0.151 0.000 0.770 716 L CB -0.358 41.802 42.059 0.170 0.000 0.914 716 L HN 0.214 nan 8.230 nan 0.000 0.439 717 K N 0.250 120.699 120.400 0.082 0.000 2.211 717 K HA -0.125 4.195 4.320 -0.001 0.000 0.203 717 K C 1.038 177.621 176.600 -0.028 0.000 1.050 717 K CA 0.957 57.188 56.287 -0.094 0.000 0.945 717 K CB 0.088 32.432 32.500 -0.260 0.000 0.732 717 K HN 0.427 nan 8.250 nan 0.000 0.451 718 E N -0.220 119.992 120.200 0.020 0.000 2.394 718 E HA 0.087 4.437 4.350 -0.001 0.000 0.191 718 E C 0.412 177.053 176.600 0.068 0.000 1.044 718 E CA 0.069 56.488 56.400 0.031 0.000 0.939 718 E CB 0.566 30.285 29.700 0.032 0.000 1.089 718 E HN 0.360 nan 8.360 nan 0.000 0.456 719 G N 2.520 111.375 108.800 0.091 0.000 2.179 719 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.257 719 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.257 719 G C 0.052 175.027 174.900 0.124 0.000 1.010 719 G CA 0.724 45.890 45.100 0.110 0.000 0.736 719 G HN 0.603 nan 8.290 nan 0.000 0.513 720 H N 0.786 119.891 119.070 0.060 0.000 2.897 720 H HA 0.596 5.152 4.556 -0.001 0.000 0.347 720 H C 0.691 176.069 175.328 0.083 0.000 1.068 720 H CA 0.400 56.481 56.048 0.055 0.000 1.426 720 H CB 0.463 30.234 29.762 0.015 0.000 1.410 720 H HN 0.246 nan 8.280 nan 0.000 0.597 721 R N 4.413 124.597 120.500 -0.527 0.000 2.651 721 R HA 0.212 4.552 4.340 -0.001 0.000 0.278 721 R C -0.606 175.462 176.300 -0.388 0.000 1.010 721 R CA -0.953 54.975 56.100 -0.288 0.000 0.896 721 R CB 1.632 31.929 30.300 -0.005 0.000 1.211 721 R HN 0.754 nan 8.270 nan 0.000 0.456 722 M N 2.089 121.467 119.600 -0.370 0.000 2.245 722 M HA 0.059 4.539 4.480 -0.001 0.000 0.344 722 M C 0.169 176.618 176.300 0.248 0.000 1.170 722 M CA 0.516 55.674 55.300 -0.236 0.000 1.135 722 M CB 0.355 32.490 32.600 -0.775 0.000 1.574 722 M HN 0.278 nan 8.290 nan 0.000 0.452 723 D N 2.390 122.922 120.400 0.219 0.000 2.371 723 D HA 0.094 4.733 4.640 -0.001 0.000 0.242 723 D C -0.111 176.224 176.300 0.058 0.000 1.218 723 D CA -0.144 53.958 54.000 0.171 0.000 0.945 723 D CB 0.556 41.392 40.800 0.061 0.000 1.137 723 D HN 0.416 nan 8.370 nan 0.000 0.464 724 K N 0.859 120.846 120.400 -0.689 0.000 2.451 724 K HA 0.119 4.439 4.320 -0.001 0.000 0.280 724 K C -2.354 174.078 176.600 -0.280 0.000 1.020 724 K CA -0.945 54.799 56.287 -0.904 0.000 1.008 724 K CB 0.210 32.055 32.500 -1.092 0.000 0.917 724 K HN 0.040 nan 8.250 nan 0.000 0.478 725 P HA 0.060 nan 4.420 nan 0.000 0.275 725 P C -1.239 175.964 177.300 -0.163 0.000 1.227 725 P CA -0.316 62.628 63.100 -0.260 0.000 0.781 725 P CB 1.233 32.695 31.700 -0.397 0.000 0.906 726 A N 3.228 125.972 122.820 -0.126 0.000 2.520 726 A HA 0.111 4.430 4.320 -0.001 0.000 0.235 726 A C 0.476 178.034 177.584 -0.044 0.000 1.065 726 A CA -0.055 51.933 52.037 -0.081 0.000 0.764 726 A CB -0.700 18.263 19.000 -0.061 0.000 1.002 726 A HN 0.763 nan 8.150 nan 0.000 0.502 727 N N -1.342 117.338 118.700 -0.033 0.000 2.681 727 N HA -0.163 4.576 4.740 -0.001 0.000 0.259 727 N C -0.748 174.827 175.510 0.108 0.000 1.066 727 N CA 1.167 54.224 53.050 0.012 0.000 0.717 727 N CB -1.799 36.720 38.487 0.053 0.000 0.885 727 N HN 1.030 nan 8.380 nan 0.000 0.547 728 C N 0.754 120.062 119.300 0.014 0.000 2.931 728 C HA 0.499 4.959 4.460 -0.001 0.000 0.370 728 C C 0.521 175.463 174.990 -0.079 0.000 1.071 728 C CA -0.027 59.011 59.018 0.033 0.000 1.266 728 C CB 1.064 28.759 27.740 -0.076 0.000 1.691 728 C HN 0.597 nan 8.230 nan 0.000 0.511 729 T N 2.213 116.719 114.554 -0.080 0.000 2.900 729 T HA 0.118 4.468 4.350 -0.001 0.000 0.307 729 T C 1.222 175.897 174.700 -0.042 0.000 1.065 729 T CA 0.092 62.134 62.100 -0.098 0.000 1.105 729 T CB 0.622 69.443 68.868 -0.078 0.000 0.979 729 T HN 0.815 nan 8.240 nan 0.000 0.544 730 N N 0.788 119.473 118.700 -0.024 0.000 2.223 730 N HA -0.182 4.557 4.740 -0.001 0.000 0.185 730 N C 1.729 177.261 175.510 0.037 0.000 1.016 730 N CA 1.506 54.579 53.050 0.039 0.000 0.863 730 N CB -0.100 38.402 38.487 0.024 0.000 0.983 730 N HN 0.912 nan 8.380 nan 0.000 0.429 731 E N 0.650 120.848 120.200 -0.003 0.000 2.051 731 E HA -0.154 4.196 4.350 -0.001 0.000 0.192 731 E C 2.208 178.785 176.600 -0.038 0.000 0.991 731 E CA 0.814 57.205 56.400 -0.015 0.000 0.799 731 E CB -0.044 29.651 29.700 -0.008 0.000 0.748 731 E HN 0.361 nan 8.360 nan 0.000 0.449 732 L N -0.003 121.184 121.223 -0.058 0.000 2.093 732 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 732 L C 2.550 179.345 176.870 -0.125 0.000 1.085 732 L CA 0.992 55.748 54.840 -0.140 0.000 0.755 732 L CB -0.458 41.392 42.059 -0.349 0.000 0.904 732 L HN 0.293 nan 8.230 nan 0.000 0.435 733 Y N 0.197 120.380 120.300 -0.195 0.000 2.181 733 Y HA -0.254 4.296 4.550 -0.001 0.000 0.288 733 Y C 2.569 178.358 175.900 -0.185 0.000 1.146 733 Y CA 1.396 59.393 58.100 -0.171 0.000 1.164 733 Y CB -0.065 38.334 38.460 -0.102 0.000 0.982 733 Y HN 0.059 nan 8.280 nan 0.000 0.515 734 M N -0.459 119.006 119.600 -0.224 0.000 2.213 734 M HA -0.235 4.244 4.480 -0.001 0.000 0.263 734 M C 2.353 178.475 176.300 -0.297 0.000 1.062 734 M CA 1.615 56.745 55.300 -0.284 0.000 1.105 734 M CB -1.127 31.399 32.600 -0.125 0.000 1.385 734 M HN 0.528 nan 8.290 nan 0.000 0.417 735 M N -0.303 119.157 119.600 -0.233 0.000 2.117 735 M HA -0.218 4.262 4.480 -0.001 0.000 0.262 735 M C 2.120 178.210 176.300 -0.351 0.000 1.065 735 M CA 1.554 56.733 55.300 -0.201 0.000 1.114 735 M CB -0.038 32.503 32.600 -0.099 0.000 1.361 735 M HN 0.151 nan 8.290 nan 0.000 0.408 736 M N -0.327 118.963 119.600 -0.516 0.000 2.080 736 M HA -0.208 4.271 4.480 -0.001 0.000 0.260 736 M C 2.107 177.580 176.300 -1.378 0.000 1.068 736 M CA 1.505 56.225 55.300 -0.967 0.000 1.109 736 M CB -0.487 31.518 32.600 -0.992 0.000 1.342 736 M HN 0.186 nan 8.290 nan 0.000 0.405 737 R N 0.612 120.507 120.500 -1.007 0.000 2.105 737 R HA -0.121 4.219 4.340 -0.001 0.000 0.239 737 R C 1.551 177.626 176.300 -0.375 0.000 1.135 737 R CA 1.338 57.050 56.100 -0.646 0.000 0.967 737 R CB -1.186 28.802 30.300 -0.521 0.000 0.861 737 R HN 0.433 nan 8.270 nan 0.000 0.442 738 D N 0.001 120.209 120.400 -0.320 0.000 2.144 738 D HA -0.115 4.525 4.640 -0.001 0.000 0.199 738 D C 1.869 178.096 176.300 -0.122 0.000 0.984 738 D CA 0.878 54.796 54.000 -0.137 0.000 0.834 738 D CB -0.388 40.339 40.800 -0.122 0.000 0.955 738 D HN 0.147 nan 8.370 nan 0.000 0.465 739 C N 0.197 119.316 119.300 -0.301 0.000 2.432 739 C HA -0.112 4.347 4.460 -0.001 0.000 0.280 739 C C 1.291 176.196 174.990 -0.142 0.000 1.353 739 C CA -0.035 58.840 59.018 -0.238 0.000 1.766 739 C CB -0.849 26.682 27.740 -0.348 0.000 1.924 739 C HN 0.429 nan 8.230 nan 0.000 0.509 740 W N 0.554 121.649 121.300 -0.343 0.000 3.086 740 W HA 0.300 4.959 4.660 -0.001 0.000 0.436 740 W C 0.807 177.301 176.519 -0.042 0.000 0.939 740 W CA -0.847 56.105 57.345 -0.654 0.000 2.108 740 W CB -1.675 27.210 29.460 -0.959 0.000 1.093 740 W HN 0.413 nan 8.180 nan 0.000 0.783 741 H N 0.690 119.889 119.070 0.215 0.000 2.764 741 H HA 0.243 4.799 4.556 -0.001 0.000 0.341 741 H C 1.282 176.813 175.328 0.339 0.000 1.072 741 H CA 0.975 57.149 56.048 0.210 0.000 1.444 741 H CB 1.543 31.369 29.762 0.106 0.000 1.458 741 H HN 0.140 nan 8.280 nan 0.000 0.572 742 A N 5.208 128.203 122.820 0.292 0.000 1.978 742 A HA -0.077 4.242 4.320 -0.001 0.000 0.220 742 A C 1.009 178.799 177.584 0.343 0.000 1.170 742 A CA 0.979 53.204 52.037 0.313 0.000 0.636 742 A CB -0.173 18.921 19.000 0.156 0.000 0.810 742 A HN 0.376 nan 8.150 nan 0.000 0.448 743 V N 1.054 121.301 119.914 0.555 0.000 2.368 743 V HA 0.138 4.257 4.120 -0.001 0.000 0.266 743 V C -1.482 174.688 176.094 0.126 0.000 1.045 743 V CA -1.028 61.417 62.300 0.241 0.000 0.899 743 V CB 1.065 32.955 31.823 0.112 0.000 1.006 743 V HN 0.212 nan 8.190 nan 0.000 0.470 744 P HA -0.217 nan 4.420 nan 0.000 0.214 744 P C 1.903 179.204 177.300 0.001 0.000 1.169 744 P CA 2.025 65.157 63.100 0.054 0.000 0.908 744 P CB 0.083 31.792 31.700 0.015 0.000 0.791 745 S N -1.636 114.049 115.700 -0.025 0.000 2.469 745 S HA -0.156 4.314 4.470 -0.001 0.000 0.238 745 S C 1.716 176.254 174.600 -0.102 0.000 0.998 745 S CA 0.880 59.052 58.200 -0.047 0.000 0.957 745 S CB -0.945 62.235 63.200 -0.033 0.000 0.764 745 S HN 0.086 nan 8.310 nan 0.000 0.514 746 Q N 0.723 120.410 119.800 -0.187 0.000 2.403 746 Q HA 0.279 4.619 4.340 -0.001 0.000 0.203 746 Q C 0.312 176.164 176.000 -0.247 0.000 0.932 746 Q CA 0.276 55.870 55.803 -0.348 0.000 0.945 746 Q CB 0.072 28.279 28.738 -0.885 0.000 1.045 746 Q HN 0.655 nan 8.270 nan 0.000 0.511 747 R N 1.541 121.977 120.500 -0.107 0.000 2.500 747 R HA 0.291 4.631 4.340 -0.001 0.000 0.275 747 R C -2.125 174.123 176.300 -0.087 0.000 1.051 747 R CA -1.664 54.412 56.100 -0.039 0.000 1.088 747 R CB 0.094 30.410 30.300 0.027 0.000 1.063 747 R HN -0.024 nan 8.270 nan 0.000 0.511 748 P HA -0.015 nan 4.420 nan 0.000 0.272 748 P C -0.427 176.759 177.300 -0.190 0.000 1.240 748 P CA -0.216 62.813 63.100 -0.119 0.000 0.791 748 P CB 0.637 32.274 31.700 -0.104 0.000 0.978 749 T N -2.213 112.241 114.554 -0.167 0.000 2.881 749 T HA 0.290 4.640 4.350 -0.001 0.000 0.278 749 T C 1.042 175.596 174.700 -0.244 0.000 0.982 749 T CA -0.364 61.607 62.100 -0.214 0.000 0.989 749 T CB 0.074 68.884 68.868 -0.097 0.000 1.058 749 T HN 0.077 nan 8.240 nan 0.000 0.529 750 F N 0.253 120.134 119.950 -0.115 0.000 2.293 750 F HA 0.144 4.670 4.527 -0.001 0.000 0.300 750 F C 2.487 178.197 175.800 -0.150 0.000 1.086 750 F CA 0.843 58.727 58.000 -0.193 0.000 1.375 750 F CB -0.513 38.364 39.000 -0.206 0.000 1.045 750 F HN 0.655 nan 8.300 nan 0.000 0.516 751 K N 0.338 120.770 120.400 0.053 0.000 2.057 751 K HA -0.188 4.132 4.320 -0.001 0.000 0.206 751 K C 1.903 178.513 176.600 0.016 0.000 1.050 751 K CA 1.430 57.733 56.287 0.027 0.000 0.935 751 K CB -0.076 32.433 32.500 0.014 0.000 0.715 751 K HN 0.306 nan 8.250 nan 0.000 0.439 752 Q N 0.345 120.141 119.800 -0.008 0.000 2.123 752 Q HA -0.076 4.263 4.340 -0.001 0.000 0.199 752 Q C 2.216 178.218 176.000 0.003 0.000 0.966 752 Q CA 1.052 56.851 55.803 -0.007 0.000 0.845 752 Q CB 0.002 28.722 28.738 -0.031 0.000 0.907 752 Q HN 0.311 nan 8.270 nan 0.000 0.439 753 L N -0.000 121.212 121.223 -0.018 0.000 2.046 753 L HA -0.185 4.155 4.340 -0.001 0.000 0.208 753 L C 2.346 179.249 176.870 0.054 0.000 1.077 753 L CA 0.802 55.639 54.840 -0.004 0.000 0.747 753 L CB -0.447 41.557 42.059 -0.091 0.000 0.896 753 L HN 0.092 nan 8.230 nan 0.000 0.432 754 V N -0.175 119.762 119.914 0.039 0.000 2.295 754 V HA -0.317 3.803 4.120 -0.001 0.000 0.246 754 V C 2.467 178.681 176.094 0.200 0.000 1.049 754 V CA 2.033 64.383 62.300 0.084 0.000 1.024 754 V CB -0.454 31.373 31.823 0.007 0.000 0.648 754 V HN 0.493 nan 8.190 nan 0.000 0.447 755 E N 0.018 120.291 120.200 0.121 0.000 2.058 755 E HA -0.279 4.070 4.350 -0.001 0.000 0.194 755 E C 1.869 178.529 176.600 0.100 0.000 0.997 755 E CA 1.857 58.321 56.400 0.107 0.000 0.801 755 E CB -0.068 29.669 29.700 0.062 0.000 0.746 755 E HN 0.644 nan 8.360 nan 0.000 0.450 756 D N 0.277 120.728 120.400 0.085 0.000 2.097 756 D HA -0.132 4.507 4.640 -0.001 0.000 0.197 756 D C 2.048 178.408 176.300 0.101 0.000 0.984 756 D CA 0.790 54.833 54.000 0.072 0.000 0.826 756 D CB -0.223 40.607 40.800 0.050 0.000 0.973 756 D HN 0.206 nan 8.370 nan 0.000 0.460 757 L N 0.414 121.736 121.223 0.166 0.000 2.083 757 L HA -0.177 4.163 4.340 -0.001 0.000 0.209 757 L C 2.039 178.995 176.870 0.144 0.000 1.083 757 L CA 1.107 56.081 54.840 0.223 0.000 0.752 757 L CB -0.296 41.989 42.059 0.377 0.000 0.899 757 L HN -0.008 nan 8.230 nan 0.000 0.433 758 D N -0.022 120.461 120.400 0.139 0.000 2.117 758 D HA -0.211 4.429 4.640 -0.001 0.000 0.197 758 D C 2.342 178.588 176.300 -0.091 0.000 0.987 758 D CA 1.139 55.052 54.000 -0.145 0.000 0.829 758 D CB 0.082 40.886 40.800 0.007 0.000 0.961 758 D HN 0.030 nan 8.370 nan 0.000 0.460 759 R N -0.071 120.427 120.500 -0.004 0.000 2.066 759 R HA -0.051 4.289 4.340 -0.001 0.000 0.232 759 R C 2.505 178.806 176.300 0.003 0.000 1.131 759 R CA 1.061 57.160 56.100 -0.001 0.000 0.955 759 R CB -0.345 29.965 30.300 0.018 0.000 0.851 759 R HN 0.293 nan 8.270 nan 0.000 0.432 760 I N 1.012 121.598 120.570 0.026 0.000 2.208 760 I HA -0.308 3.862 4.170 -0.001 0.000 0.245 760 I C 2.387 178.530 176.117 0.043 0.000 1.097 760 I CA 0.753 62.082 61.300 0.048 0.000 1.363 760 I CB -0.255 37.792 38.000 0.077 0.000 1.051 760 I HN 0.227 nan 8.210 nan 0.000 0.413 761 L N 0.439 121.661 121.223 -0.001 0.000 2.046 761 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 761 L C 2.482 179.331 176.870 -0.034 0.000 1.077 761 L CA 2.117 56.937 54.840 -0.034 0.000 0.747 761 L CB -0.854 41.105 42.059 -0.166 0.000 0.896 761 L HN 0.146 nan 8.230 nan 0.000 0.432 762 T N 0.052 114.573 114.554 -0.055 0.000 2.674 762 T HA -0.169 4.181 4.350 -0.001 0.000 0.265 762 T C 1.838 176.535 174.700 -0.006 0.000 1.039 762 T CA 1.745 63.822 62.100 -0.038 0.000 1.150 762 T CB -0.392 68.451 68.868 -0.041 0.000 0.864 762 T HN 0.310 nan 8.240 nan 0.000 0.427 763 L N 0.973 122.200 121.223 0.007 0.000 2.642 763 L HA 0.002 4.342 4.340 -0.001 0.000 0.236 763 L C 1.079 177.970 176.870 0.035 0.000 1.169 763 L CA 0.439 55.290 54.840 0.018 0.000 0.851 763 L CB -0.934 41.137 42.059 0.019 0.000 0.968 763 L HN 0.243 nan 8.230 nan 0.000 0.453 764 T N 0.000 114.584 114.554 0.050 0.000 3.816 764 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 764 T CA 0.000 62.151 62.100 0.086 0.000 1.349 764 T CB 0.000 68.960 68.868 0.153 0.000 0.612 764 T HN 0.000 nan 8.240 nan 0.000 0.658