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 3bgl_1_A DATA FIRST_RESID 441 DATA SEQUENCE EPRPNEECLQ ILGNAEKGAK FLSDAEIIQL VNAKHIPAYK LETLIETHER DATA SEQUENCE GVSIRRQLLS KKLSEPSSLQ YLPYRDYNYS LVMGACCENV IGYMPIPVGV DATA SEQUENCE AGPLCLDEKE FQVPMATTEG CLVASTNRGC RAIGLGGGAS SRVLADGMTR DATA SEQUENCE GPVVRLPRAC DSAEVKAWLE TSEGFAVIKE AFDSTSRFAR LQKLHTSIAG DATA SEQUENCE RNLYIRFQSR SGDAMGMNMI SKGTEKALSK LHEYFPEMQI LAVSGNYCTD DATA SEQUENCE KKPAAINWIE GRGKSVVCEA VIPAKVVREV LKTTTEAMIE VNINKNLVGS DATA SEQUENCE AMAGSIGGYN AHAANIVTAI YIACGQDAAQ NVGSSNCITL MEASGPTNED DATA SEQUENCE LYISCTMPSI EIGTVGGGTN LLPQQACLQM LGVQGACKDN PGENARQLAR DATA SEQUENCE IVCGTVMAGE LSLMAALAAG H 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 441 E HA 0.000 nan 4.350 nan 0.000 0.291 441 E C 0.000 176.606 176.600 0.010 0.000 1.382 441 E CA 0.000 56.405 56.400 0.008 0.000 0.976 441 E CB 0.000 29.704 29.700 0.007 0.000 0.812 442 P HA -0.019 nan 4.420 nan 0.000 0.255 442 P C -0.338 176.969 177.300 0.011 0.000 1.173 442 P CA 0.542 63.648 63.100 0.010 0.000 0.780 442 P CB -0.004 31.699 31.700 0.005 0.000 0.758 443 R N 4.301 124.810 120.500 0.016 0.000 2.774 443 R HA 0.280 4.654 4.340 0.056 0.000 0.269 443 R C -2.403 173.906 176.300 0.015 0.000 1.068 443 R CA -1.844 54.265 56.100 0.016 0.000 1.180 443 R CB -1.340 28.972 30.300 0.019 0.000 1.077 443 R HN 0.237 nan 8.270 nan 0.000 0.513 444 P HA -0.004 nan 4.420 nan 0.000 0.270 444 P C 0.365 177.681 177.300 0.027 0.000 1.221 444 P CA -0.155 62.954 63.100 0.015 0.000 0.788 444 P CB 0.398 32.107 31.700 0.015 0.000 0.904 445 N N 1.068 119.787 118.700 0.031 0.000 2.061 445 N HA -0.180 4.594 4.740 0.056 0.000 0.193 445 N C 1.419 176.989 175.510 0.101 0.000 1.030 445 N CA 1.581 54.671 53.050 0.066 0.000 0.856 445 N CB -0.446 38.066 38.487 0.042 0.000 1.023 445 N HN 0.575 nan 8.380 nan 0.000 0.424 446 E N 0.753 121.002 120.200 0.082 0.000 2.110 446 E HA -0.119 4.264 4.350 0.056 0.000 0.193 446 E C 1.734 178.353 176.600 0.031 0.000 0.988 446 E CA 0.866 57.305 56.400 0.065 0.000 0.804 446 E CB -0.019 29.710 29.700 0.048 0.000 0.745 446 E HN 0.492 nan 8.360 nan 0.000 0.458 447 E N -0.222 119.994 120.200 0.026 0.000 2.150 447 E HA -0.141 4.243 4.350 0.056 0.000 0.193 447 E C 1.995 178.604 176.600 0.016 0.000 0.985 447 E CA 0.769 57.178 56.400 0.015 0.000 0.814 447 E CB -0.016 29.692 29.700 0.014 0.000 0.752 447 E HN 0.289 nan 8.360 nan 0.000 0.466 448 C N 0.717 120.034 119.300 0.028 0.000 2.446 448 C HA 0.012 4.506 4.460 0.056 0.000 0.279 448 C C 2.458 177.461 174.990 0.020 0.000 1.366 448 C CA 0.134 59.171 59.018 0.031 0.000 1.763 448 C CB -0.677 27.088 27.740 0.042 0.000 1.929 448 C HN 0.433 nan 8.230 nan 0.000 0.509 449 L N 0.294 121.526 121.223 0.015 0.000 2.109 449 L HA -0.177 4.197 4.340 0.056 0.000 0.207 449 L C 2.698 179.545 176.870 -0.038 0.000 1.086 449 L CA 1.531 56.354 54.840 -0.028 0.000 0.760 449 L CB -0.762 41.252 42.059 -0.075 0.000 0.910 449 L HN 0.475 nan 8.230 nan 0.000 0.437 450 Q N -0.040 119.743 119.800 -0.028 0.000 2.084 450 Q HA -0.212 4.161 4.340 0.056 0.000 0.202 450 Q C 2.232 178.208 176.000 -0.040 0.000 0.978 450 Q CA 1.503 57.285 55.803 -0.034 0.000 0.844 450 Q CB -0.077 28.645 28.738 -0.027 0.000 0.898 450 Q HN 0.495 nan 8.270 nan 0.000 0.426 451 I N -0.010 120.542 120.570 -0.030 0.000 2.286 451 I HA -0.259 3.945 4.170 0.056 0.000 0.248 451 I C 2.068 178.166 176.117 -0.030 0.000 1.115 451 I CA 0.573 61.850 61.300 -0.037 0.000 1.392 451 I CB -0.082 37.918 38.000 0.000 0.000 1.065 451 I HN 0.199 nan 8.210 nan 0.000 0.418 452 L N 0.631 121.844 121.223 -0.017 0.000 2.093 452 L HA -0.052 4.322 4.340 0.056 0.000 0.208 452 L C 2.253 179.105 176.870 -0.030 0.000 1.085 452 L CA 1.903 56.734 54.840 -0.015 0.000 0.755 452 L CB -0.931 41.117 42.059 -0.018 0.000 0.904 452 L HN 0.195 nan 8.230 nan 0.000 0.435 453 G N -1.473 107.302 108.800 -0.042 0.000 2.623 453 G HA2 -0.169 3.824 3.960 0.056 0.000 0.214 453 G HA3 -0.169 3.824 3.960 0.056 0.000 0.214 453 G C 0.730 175.602 174.900 -0.048 0.000 1.138 453 G CA -0.164 44.909 45.100 -0.045 0.000 0.794 453 G HN 0.338 nan 8.290 nan 0.000 0.535 454 N N 1.400 120.064 118.700 -0.059 0.000 2.427 454 N HA 0.244 5.017 4.740 0.056 0.000 0.269 454 N C 1.404 176.869 175.510 -0.074 0.000 1.235 454 N CA 0.376 53.380 53.050 -0.078 0.000 0.934 454 N CB 1.368 39.786 38.487 -0.115 0.000 1.121 454 N HN 0.044 nan 8.380 nan 0.000 0.480 455 A N 3.697 126.482 122.820 -0.058 0.000 2.066 455 A HA -0.135 4.219 4.320 0.056 0.000 0.218 455 A C 1.321 178.879 177.584 -0.042 0.000 1.157 455 A CA 1.163 53.175 52.037 -0.040 0.000 0.670 455 A CB -0.240 18.742 19.000 -0.030 0.000 0.804 455 A HN 0.861 nan 8.150 nan 0.000 0.453 456 E N -1.133 119.023 120.200 -0.073 0.000 2.437 456 E HA 0.247 4.630 4.350 0.056 0.000 0.195 456 E C 0.726 177.225 176.600 -0.168 0.000 1.029 456 E CA -0.091 56.261 56.400 -0.079 0.000 0.948 456 E CB 0.217 29.872 29.700 -0.076 0.000 1.082 456 E HN 0.499 nan 8.360 nan 0.000 0.456 457 K N -0.131 120.160 120.400 -0.182 0.000 2.788 457 K HA 0.393 4.746 4.320 0.056 0.000 0.247 457 K C 0.729 177.375 176.600 0.076 0.000 1.667 457 K CA 0.062 56.173 56.287 -0.294 0.000 0.923 457 K CB 0.483 32.631 32.500 -0.588 0.000 2.066 457 K HN 0.160 nan 8.250 nan 0.000 0.357 458 G N 0.738 109.556 108.800 0.030 0.000 2.542 458 G HA2 -0.289 3.704 3.960 0.056 0.000 0.235 458 G HA3 -0.289 3.704 3.960 0.056 0.000 0.235 458 G C 0.656 175.624 174.900 0.113 0.000 1.286 458 G CA 0.189 45.326 45.100 0.062 0.000 0.904 458 G HN 0.484 nan 8.290 nan 0.000 0.577 459 A N -0.297 122.569 122.820 0.076 0.000 2.015 459 A HA 0.103 4.457 4.320 0.056 0.000 0.219 459 A C 2.208 179.836 177.584 0.073 0.000 1.163 459 A CA 2.489 54.562 52.037 0.059 0.000 0.646 459 A CB -0.426 18.585 19.000 0.019 0.000 0.806 459 A HN 0.938 nan 8.150 nan 0.000 0.448 460 K N -1.156 119.301 120.400 0.095 0.000 2.113 460 K HA -0.156 4.198 4.320 0.056 0.000 0.208 460 K C 0.727 177.291 176.600 -0.061 0.000 1.047 460 K CA 1.550 57.844 56.287 0.012 0.000 0.928 460 K CB -0.262 32.241 32.500 0.005 0.000 0.716 460 K HN 0.443 nan 8.250 nan 0.000 0.446 461 F N 0.908 120.853 119.950 -0.007 0.000 2.773 461 F HA 0.203 4.763 4.527 0.056 0.000 0.304 461 F C 0.446 176.244 175.800 -0.004 0.000 1.129 461 F CA 0.083 58.080 58.000 -0.005 0.000 1.378 461 F CB 0.213 39.210 39.000 -0.006 0.000 1.095 461 F HN -0.111 nan 8.300 nan 0.000 0.565 462 L N -1.163 120.130 121.223 0.116 0.000 2.334 462 L HA 0.424 4.798 4.340 0.056 0.000 0.270 462 L C 0.524 177.409 176.870 0.025 0.000 1.018 462 L CA -1.002 53.878 54.840 0.067 0.000 0.811 462 L CB 1.691 43.784 42.059 0.056 0.000 1.271 462 L HN -0.188 nan 8.230 nan 0.000 0.443 463 S N -0.402 115.309 115.700 0.019 0.000 2.610 463 S HA 0.109 4.612 4.470 0.056 0.000 0.273 463 S C 0.493 175.095 174.600 0.004 0.000 1.274 463 S CA -0.488 57.715 58.200 0.006 0.000 1.023 463 S CB 1.115 64.319 63.200 0.007 0.000 0.962 463 S HN 0.641 nan 8.310 nan 0.000 0.523 464 D N 2.959 123.359 120.400 -0.001 0.000 2.133 464 D HA -0.092 4.582 4.640 0.056 0.000 0.195 464 D C 2.094 178.391 176.300 -0.005 0.000 0.997 464 D CA 2.027 56.025 54.000 -0.004 0.000 0.840 464 D CB -0.512 40.286 40.800 -0.003 0.000 0.947 464 D HN 0.663 nan 8.370 nan 0.000 0.452 465 A N 0.475 123.293 122.820 -0.004 0.000 1.933 465 A HA -0.203 4.151 4.320 0.056 0.000 0.218 465 A C 2.048 179.630 177.584 -0.002 0.000 1.175 465 A CA 1.508 53.542 52.037 -0.005 0.000 0.628 465 A CB -0.485 18.513 19.000 -0.003 0.000 0.814 465 A HN 0.212 nan 8.150 nan 0.000 0.444 466 E N -0.284 119.919 120.200 0.004 0.000 2.106 466 E HA -0.105 4.279 4.350 0.056 0.000 0.192 466 E C 1.877 178.482 176.600 0.009 0.000 0.984 466 E CA 1.037 57.443 56.400 0.010 0.000 0.806 466 E CB -0.198 29.513 29.700 0.019 0.000 0.750 466 E HN 0.655 nan 8.360 nan 0.000 0.458 467 I N 0.823 121.397 120.570 0.006 0.000 2.226 467 I HA -0.252 3.952 4.170 0.056 0.000 0.245 467 I C 2.322 178.436 176.117 -0.006 0.000 1.100 467 I CA 1.156 62.457 61.300 0.001 0.000 1.374 467 I CB -0.407 37.590 38.000 -0.005 0.000 1.057 467 I HN 0.150 nan 8.210 nan 0.000 0.413 468 I N 0.534 121.097 120.570 -0.011 0.000 2.315 468 I HA -0.302 3.901 4.170 0.056 0.000 0.248 468 I C 2.748 178.855 176.117 -0.017 0.000 1.117 468 I CA 1.210 62.500 61.300 -0.017 0.000 1.404 468 I CB -0.384 37.605 38.000 -0.019 0.000 1.071 468 I HN 0.324 nan 8.210 nan 0.000 0.419 469 Q N 0.684 120.476 119.800 -0.013 0.000 2.170 469 Q HA -0.224 4.150 4.340 0.056 0.000 0.203 469 Q C 2.191 178.177 176.000 -0.022 0.000 0.976 469 Q CA 1.481 57.274 55.803 -0.017 0.000 0.858 469 Q CB 0.106 28.838 28.738 -0.010 0.000 0.907 469 Q HN 0.351 nan 8.270 nan 0.000 0.433 470 L N -0.410 120.811 121.223 -0.004 0.000 2.179 470 L HA -0.086 4.288 4.340 0.056 0.000 0.208 470 L C 2.130 179.000 176.870 -0.000 0.000 1.096 470 L CA 0.902 55.752 54.840 0.016 0.000 0.779 470 L CB -0.380 41.713 42.059 0.057 0.000 0.922 470 L HN 0.083 nan 8.230 nan 0.000 0.443 471 V N -0.844 119.063 119.914 -0.012 0.000 2.346 471 V HA -0.083 4.070 4.120 0.056 0.000 0.244 471 V C 0.759 176.836 176.094 -0.028 0.000 1.037 471 V CA 0.524 62.813 62.300 -0.019 0.000 1.029 471 V CB -0.498 31.310 31.823 -0.025 0.000 0.663 471 V HN 0.404 nan 8.190 nan 0.000 0.454 472 N N 0.916 119.597 118.700 -0.032 0.000 2.452 472 N HA 0.322 5.096 4.740 0.056 0.000 0.266 472 N C 0.667 176.140 175.510 -0.062 0.000 1.209 472 N CA 1.022 54.049 53.050 -0.038 0.000 0.929 472 N CB 0.914 39.381 38.487 -0.033 0.000 1.063 472 N HN 0.512 nan 8.380 nan 0.000 0.472 473 A N 1.747 124.528 122.820 -0.065 0.000 3.157 473 A HA -0.234 4.120 4.320 0.056 0.000 0.237 473 A C 0.534 178.033 177.584 -0.141 0.000 1.330 473 A CA 0.894 52.870 52.037 -0.101 0.000 0.992 473 A CB -2.280 16.645 19.000 -0.126 0.000 1.131 473 A HN 0.794 nan 8.150 nan 0.000 0.781 474 K N -3.433 116.921 120.400 -0.077 0.000 1.868 474 K HA -0.241 4.113 4.320 0.056 0.000 0.621 474 K C 0.669 177.271 176.600 0.003 0.000 1.681 474 K CA 2.036 58.306 56.287 -0.028 0.000 1.266 474 K CB -0.356 32.148 32.500 0.007 0.000 2.009 474 K HN 1.207 nan 8.250 nan 0.000 0.684 475 H N -2.489 116.566 119.070 -0.025 0.000 3.328 475 H HA -0.061 4.529 4.556 0.056 0.000 0.115 475 H C -0.558 174.739 175.328 -0.052 0.000 0.628 475 H CA 0.344 56.374 56.048 -0.030 0.000 0.680 475 H CB -0.330 29.417 29.762 -0.026 0.000 0.356 475 H HN 0.331 nan 8.280 nan 0.000 0.555 476 I N 4.387 125.002 120.570 0.074 0.000 2.378 476 I HA 0.173 4.376 4.170 0.056 0.000 0.291 476 I C -1.606 174.467 176.117 -0.073 0.000 0.992 476 I CA -1.840 59.433 61.300 -0.044 0.000 1.154 476 I CB 1.944 39.914 38.000 -0.050 0.000 1.315 476 I HN 0.081 nan 8.210 nan 0.000 0.448 477 P HA -0.077 nan 4.420 nan 0.000 0.212 477 P C 0.688 177.934 177.300 -0.090 0.000 1.180 477 P CA 2.258 65.289 63.100 -0.114 0.000 0.902 477 P CB 0.683 32.270 31.700 -0.188 0.000 0.778 478 A N -2.864 119.849 122.820 -0.179 0.000 3.466 478 A HA -0.106 4.248 4.320 0.056 0.000 0.210 478 A C 1.653 179.209 177.584 -0.048 0.000 1.470 478 A CA 0.411 52.407 52.037 -0.068 0.000 1.225 478 A CB -1.985 17.025 19.000 0.016 0.000 0.828 478 A HN 0.221 nan 8.150 nan 0.000 0.401 479 Y N 0.853 121.155 120.300 0.005 0.000 2.421 479 Y HA 0.274 4.859 4.550 0.058 0.000 0.292 479 Y C 1.538 177.443 175.900 0.008 0.000 1.136 479 Y CA 1.702 59.806 58.100 0.007 0.000 1.255 479 Y CB -0.245 38.220 38.460 0.009 0.000 0.991 479 Y HN 0.219 nan 8.280 nan 0.000 0.552 480 K N 0.754 120.810 120.400 -0.573 0.000 2.459 480 K HA 0.089 4.443 4.320 0.056 0.000 0.193 480 K C 1.628 178.136 176.600 -0.154 0.000 1.030 480 K CA 0.294 56.371 56.287 -0.351 0.000 1.026 480 K CB -0.099 32.115 32.500 -0.477 0.000 0.809 480 K HN 0.465 nan 8.250 nan 0.000 0.504 481 L N 0.715 121.868 121.223 -0.118 0.000 2.046 481 L HA -0.191 4.182 4.340 0.056 0.000 0.208 481 L C 2.401 179.248 176.870 -0.038 0.000 1.077 481 L CA 1.120 55.921 54.840 -0.066 0.000 0.747 481 L CB -0.307 41.721 42.059 -0.051 0.000 0.896 481 L HN 0.150 nan 8.230 nan 0.000 0.432 482 E N -0.439 119.756 120.200 -0.008 0.000 2.118 482 E HA -0.234 4.150 4.350 0.056 0.000 0.195 482 E C 2.145 178.746 176.600 0.001 0.000 0.992 482 E CA 1.756 58.165 56.400 0.016 0.000 0.804 482 E CB -0.116 29.622 29.700 0.064 0.000 0.741 482 E HN 0.282 nan 8.360 nan 0.000 0.458 483 T N -0.585 113.971 114.554 0.003 0.000 3.081 483 T HA 0.107 4.491 4.350 0.056 0.000 0.255 483 T C 1.724 176.411 174.700 -0.022 0.000 1.113 483 T CA 0.054 62.154 62.100 0.001 0.000 1.082 483 T CB 0.145 69.029 68.868 0.026 0.000 0.939 483 T HN 0.017 nan 8.240 nan 0.000 0.506 484 L N -0.074 121.128 121.223 -0.036 0.000 2.515 484 L HA 0.450 4.823 4.340 0.056 0.000 0.223 484 L C -0.057 176.793 176.870 -0.034 0.000 1.079 484 L CA -0.010 54.808 54.840 -0.035 0.000 0.857 484 L CB 0.394 42.427 42.059 -0.044 0.000 1.050 484 L HN 0.168 nan 8.230 nan 0.000 0.476 485 I N 0.208 120.749 120.570 -0.047 0.000 2.365 485 I HA 0.007 4.211 4.170 0.056 0.000 0.291 485 I C 1.263 177.337 176.117 -0.071 0.000 1.004 485 I CA -0.045 61.226 61.300 -0.048 0.000 1.311 485 I CB 1.437 39.409 38.000 -0.047 0.000 1.401 485 I HN 0.167 nan 8.210 nan 0.000 0.491 486 E N 2.922 123.095 120.200 -0.045 0.000 2.164 486 E HA -0.281 4.103 4.350 0.056 0.000 0.233 486 E C 0.459 177.003 176.600 -0.094 0.000 1.073 486 E CA 2.042 58.414 56.400 -0.047 0.000 0.941 486 E CB -0.813 28.872 29.700 -0.025 0.000 0.820 486 E HN 0.681 nan 8.360 nan 0.000 0.486 487 T N -2.915 111.587 114.554 -0.086 0.000 2.942 487 T HA 0.406 4.790 4.350 0.056 0.000 0.289 487 T C 0.221 174.852 174.700 -0.116 0.000 1.044 487 T CA -0.505 61.537 62.100 -0.096 0.000 1.023 487 T CB 1.518 70.393 68.868 0.011 0.000 1.123 487 T HN 0.157 nan 8.240 nan 0.000 0.512 488 H N -0.239 118.870 119.070 0.065 0.000 2.389 488 H HA 0.066 4.656 4.556 0.056 0.000 0.299 488 H C 2.164 177.496 175.328 0.006 0.000 1.081 488 H CA 1.780 57.857 56.048 0.048 0.000 1.345 488 H CB 0.210 30.044 29.762 0.120 0.000 1.393 488 H HN 0.838 nan 8.280 nan 0.000 0.520 489 E N 0.936 121.268 120.200 0.220 0.000 2.150 489 E HA -0.178 4.205 4.350 0.056 0.000 0.193 489 E C 2.262 178.955 176.600 0.155 0.000 0.985 489 E CA 0.482 57.016 56.400 0.223 0.000 0.814 489 E CB 0.142 30.021 29.700 0.298 0.000 0.752 489 E HN 0.321 nan 8.360 nan 0.000 0.466 490 R N -0.389 120.167 120.500 0.094 0.000 2.090 490 R HA -0.065 4.308 4.340 0.056 0.000 0.228 490 R C 2.305 178.613 176.300 0.013 0.000 1.110 490 R CA 1.146 57.282 56.100 0.059 0.000 0.973 490 R CB -0.332 29.985 30.300 0.029 0.000 0.869 490 R HN 0.241 nan 8.270 nan 0.000 0.440 491 G N 0.099 108.891 108.800 -0.013 0.000 2.418 491 G HA2 -0.212 3.782 3.960 0.056 0.000 0.217 491 G HA3 -0.212 3.782 3.960 0.056 0.000 0.217 491 G C 1.378 176.238 174.900 -0.067 0.000 1.158 491 G CA 0.851 45.928 45.100 -0.039 0.000 0.771 491 G HN 0.198 nan 8.290 nan 0.000 0.545 492 V N 0.797 120.653 119.914 -0.097 0.000 2.343 492 V HA -0.183 3.970 4.120 0.056 0.000 0.247 492 V C 3.025 179.002 176.094 -0.194 0.000 1.051 492 V CA 2.200 64.406 62.300 -0.158 0.000 1.036 492 V CB -0.453 31.235 31.823 -0.226 0.000 0.654 492 V HN 0.497 nan 8.190 nan 0.000 0.451 493 S N -0.312 115.322 115.700 -0.110 0.000 2.370 493 S HA -0.164 4.340 4.470 0.056 0.000 0.226 493 S C 1.936 176.451 174.600 -0.142 0.000 1.033 493 S CA 1.652 59.755 58.200 -0.163 0.000 1.011 493 S CB -0.245 63.004 63.200 0.083 0.000 0.852 493 S HN 0.454 nan 8.310 nan 0.000 0.457 494 I N 1.216 121.738 120.570 -0.081 0.000 2.353 494 I HA -0.059 4.145 4.170 0.056 0.000 0.248 494 I C 2.720 178.790 176.117 -0.079 0.000 1.119 494 I CA 1.103 62.364 61.300 -0.065 0.000 1.417 494 I CB -0.965 37.010 38.000 -0.042 0.000 1.078 494 I HN 0.404 nan 8.210 nan 0.000 0.421 495 R N 1.389 121.836 120.500 -0.090 0.000 2.096 495 R HA -0.148 4.226 4.340 0.056 0.000 0.235 495 R C 2.408 178.646 176.300 -0.103 0.000 1.127 495 R CA 1.331 57.382 56.100 -0.082 0.000 0.968 495 R CB -0.051 30.203 30.300 -0.076 0.000 0.861 495 R HN 0.240 nan 8.270 nan 0.000 0.440 496 R N -0.126 120.278 120.500 -0.160 0.000 2.092 496 R HA -0.101 4.273 4.340 0.056 0.000 0.231 496 R C 2.444 178.665 176.300 -0.132 0.000 1.119 496 R CA 1.767 57.758 56.100 -0.181 0.000 0.970 496 R CB -0.105 30.000 30.300 -0.324 0.000 0.864 496 R HN 0.401 nan 8.270 nan 0.000 0.440 497 Q N -0.069 119.661 119.800 -0.116 0.000 2.083 497 Q HA -0.106 4.268 4.340 0.056 0.000 0.198 497 Q C 1.899 177.864 176.000 -0.059 0.000 0.969 497 Q CA 0.846 56.602 55.803 -0.079 0.000 0.838 497 Q CB 0.031 28.731 28.738 -0.064 0.000 0.900 497 Q HN 0.132 nan 8.270 nan 0.000 0.436 498 L N 0.464 121.654 121.223 -0.055 0.000 2.012 498 L HA -0.196 4.178 4.340 0.056 0.000 0.210 498 L C 2.205 179.052 176.870 -0.038 0.000 1.073 498 L CA 1.462 56.278 54.840 -0.041 0.000 0.748 498 L CB -1.134 40.903 42.059 -0.037 0.000 0.891 498 L HN 0.280 nan 8.230 nan 0.000 0.431 499 L N -1.136 120.059 121.223 -0.046 0.000 2.083 499 L HA -0.161 4.213 4.340 0.056 0.000 0.209 499 L C 2.505 179.352 176.870 -0.038 0.000 1.083 499 L CA 1.629 56.445 54.840 -0.040 0.000 0.752 499 L CB -0.763 41.268 42.059 -0.048 0.000 0.899 499 L HN 0.174 nan 8.230 nan 0.000 0.433 500 S N -0.438 115.234 115.700 -0.047 0.000 2.382 500 S HA -0.178 4.325 4.470 0.056 0.000 0.228 500 S C 1.823 176.405 174.600 -0.031 0.000 1.027 500 S CA 1.416 59.591 58.200 -0.042 0.000 0.991 500 S CB -0.241 62.928 63.200 -0.051 0.000 0.823 500 S HN 0.496 nan 8.310 nan 0.000 0.469 501 K N 0.911 121.293 120.400 -0.029 0.000 2.365 501 K HA 0.040 4.394 4.320 0.056 0.000 0.199 501 K C 1.642 178.231 176.600 -0.018 0.000 1.045 501 K CA 0.714 56.987 56.287 -0.023 0.000 0.962 501 K CB 0.016 32.503 32.500 -0.022 0.000 0.759 501 K HN 0.248 nan 8.250 nan 0.000 0.469 502 K N 0.432 120.821 120.400 -0.019 0.000 2.426 502 K HA 0.107 4.460 4.320 0.056 0.000 0.193 502 K C 0.260 176.853 176.600 -0.012 0.000 1.028 502 K CA 0.194 56.473 56.287 -0.014 0.000 1.047 502 K CB 0.193 32.685 32.500 -0.013 0.000 0.821 502 K HN 0.046 nan 8.250 nan 0.000 0.513 503 L N 0.516 121.730 121.223 -0.014 0.000 2.360 503 L HA 0.121 4.495 4.340 0.056 0.000 0.271 503 L C 1.698 178.562 176.870 -0.009 0.000 1.057 503 L CA -0.454 54.380 54.840 -0.011 0.000 0.803 503 L CB 1.569 43.620 42.059 -0.013 0.000 1.207 503 L HN 0.031 nan 8.230 nan 0.000 0.445 504 S N -0.251 115.446 115.700 -0.006 0.000 2.402 504 S HA -0.130 4.374 4.470 0.056 0.000 0.229 504 S C 0.686 175.283 174.600 -0.005 0.000 1.021 504 S CA 0.656 58.853 58.200 -0.005 0.000 0.974 504 S CB -0.122 63.077 63.200 -0.003 0.000 0.800 504 S HN 0.636 nan 8.310 nan 0.000 0.484 505 E N 2.248 122.446 120.200 -0.004 0.000 2.121 505 E HA 0.434 4.818 4.350 0.056 0.000 0.255 505 E C -2.390 174.204 176.600 -0.009 0.000 0.906 505 E CA -2.847 53.550 56.400 -0.004 0.000 0.745 505 E CB 1.514 31.215 29.700 0.002 0.000 1.155 505 E HN 0.085 nan 8.360 nan 0.000 0.424 506 P HA -0.067 nan 4.420 nan 0.000 0.230 506 P C 0.433 177.717 177.300 -0.026 0.000 1.158 506 P CA 0.774 63.862 63.100 -0.020 0.000 0.769 506 P CB 0.261 31.949 31.700 -0.020 0.000 0.807 507 S N -2.836 112.851 115.700 -0.022 0.000 2.614 507 S HA 0.171 4.675 4.470 0.056 0.000 0.230 507 S C 1.605 176.190 174.600 -0.024 0.000 0.952 507 S CA -0.202 57.979 58.200 -0.032 0.000 0.949 507 S CB -0.808 62.374 63.200 -0.029 0.000 0.786 507 S HN -0.100 nan 8.310 nan 0.000 0.478 508 S N 1.928 117.620 115.700 -0.013 0.000 2.374 508 S HA -0.008 4.496 4.470 0.056 0.000 0.227 508 S C 1.329 175.928 174.600 -0.002 0.000 1.037 508 S CA 1.178 59.378 58.200 0.001 0.000 1.024 508 S CB -0.370 62.828 63.200 -0.003 0.000 0.861 508 S HN 0.440 nan 8.310 nan 0.000 0.456 509 L N 1.635 122.841 121.223 -0.029 0.000 2.599 509 L HA 0.168 4.542 4.340 0.056 0.000 0.230 509 L C 2.143 178.982 176.870 -0.053 0.000 1.141 509 L CA 0.803 55.619 54.840 -0.040 0.000 0.877 509 L CB -0.858 41.158 42.059 -0.070 0.000 1.009 509 L HN 0.316 nan 8.230 nan 0.000 0.447 510 Q N -0.779 118.967 119.800 -0.090 0.000 2.077 510 Q HA -0.248 4.126 4.340 0.056 0.000 0.206 510 Q C 1.175 177.007 176.000 -0.280 0.000 0.989 510 Q CA 2.031 57.703 55.803 -0.220 0.000 0.853 510 Q CB -0.083 28.442 28.738 -0.355 0.000 0.907 510 Q HN 0.567 nan 8.270 nan 0.000 0.418 511 Y N -0.404 119.891 120.300 -0.008 0.000 2.468 511 Y HA 0.196 4.779 4.550 0.056 0.000 0.268 511 Y C 0.320 176.193 175.900 -0.045 0.000 1.177 511 Y CA -0.531 57.558 58.100 -0.018 0.000 1.265 511 Y CB 0.705 39.156 38.460 -0.016 0.000 1.103 511 Y HN 0.118 nan 8.280 nan 0.000 0.522 512 L N 5.281 126.534 121.223 0.050 0.000 2.342 512 L HA 0.257 4.631 4.340 0.056 0.000 0.285 512 L C -2.435 174.397 176.870 -0.063 0.000 1.095 512 L CA -1.596 53.225 54.840 -0.031 0.000 0.843 512 L CB 0.694 42.733 42.059 -0.033 0.000 1.201 512 L HN -0.046 nan 8.230 nan 0.000 0.445 513 P HA 0.128 nan 4.420 nan 0.000 0.275 513 P C -0.913 176.214 177.300 -0.289 0.000 1.228 513 P CA 0.125 63.056 63.100 -0.283 0.000 0.786 513 P CB 0.878 32.267 31.700 -0.518 0.000 0.927 514 Y N -0.514 119.738 120.300 -0.079 0.000 2.449 514 Y HA 0.433 5.017 4.550 0.056 0.000 0.278 514 Y C 0.556 176.722 175.900 0.444 0.000 1.066 514 Y CA -0.725 57.513 58.100 0.230 0.000 1.166 514 Y CB -0.070 38.496 38.460 0.176 0.000 1.346 514 Y HN 0.010 nan 8.280 nan 0.000 0.562 515 R N 2.237 122.537 120.500 -0.333 0.000 2.637 515 R HA 0.177 4.551 4.340 0.056 0.000 0.269 515 R C -0.280 176.057 176.300 0.061 0.000 1.089 515 R CA 0.524 56.485 56.100 -0.231 0.000 1.177 515 R CB -0.009 30.071 30.300 -0.366 0.000 1.091 515 R HN 0.251 nan 8.270 nan 0.000 0.540 516 D N -0.338 120.090 120.400 0.047 0.000 2.751 516 D HA -0.265 4.409 4.640 0.056 0.000 0.233 516 D C -1.032 175.276 176.300 0.013 0.000 1.149 516 D CA 1.189 55.206 54.000 0.029 0.000 0.682 516 D CB -1.204 39.605 40.800 0.015 0.000 1.068 516 D HN 0.385 nan 8.370 nan 0.000 0.429 517 Y N 0.819 121.003 120.300 -0.193 0.000 2.468 517 Y HA 0.321 4.905 4.550 0.056 0.000 0.342 517 Y C 0.226 175.841 175.900 -0.474 0.000 1.021 517 Y CA -1.304 56.533 58.100 -0.439 0.000 1.079 517 Y CB 1.106 39.162 38.460 -0.674 0.000 1.226 517 Y HN -0.087 nan 8.280 nan 0.000 0.460 518 N N 5.031 123.045 118.700 -1.142 0.000 2.739 518 N HA -0.000 4.774 4.740 0.056 0.000 0.266 518 N C -0.176 174.883 175.510 -0.750 0.000 1.168 518 N CA 0.064 52.670 53.050 -0.739 0.000 1.055 518 N CB 0.049 38.203 38.487 -0.555 0.000 1.393 518 N HN 0.811 nan 8.380 nan 0.000 0.514 519 Y N 0.672 120.813 120.300 -0.265 0.000 2.571 519 Y HA -0.172 4.411 4.550 0.055 0.000 0.294 519 Y C 2.651 178.353 175.900 -0.330 0.000 1.141 519 Y CA 0.528 58.551 58.100 -0.128 0.000 1.308 519 Y CB 0.236 38.739 38.460 0.071 0.000 1.002 519 Y HN 0.576 nan 8.280 nan 0.000 0.551 520 S N 0.048 115.598 115.700 -0.249 0.000 2.399 520 S HA -0.186 4.317 4.470 0.056 0.000 0.231 520 S C 1.596 176.072 174.600 -0.206 0.000 1.022 520 S CA 1.141 59.137 58.200 -0.341 0.000 0.983 520 S CB -0.722 62.393 63.200 -0.142 0.000 0.803 520 S HN 0.534 nan 8.310 nan 0.000 0.480 521 L N 0.727 121.854 121.223 -0.161 0.000 2.558 521 L HA 0.224 4.598 4.340 0.056 0.000 0.225 521 L C 1.787 178.627 176.870 -0.049 0.000 1.128 521 L CA 0.029 54.809 54.840 -0.100 0.000 0.868 521 L CB 0.066 42.057 42.059 -0.113 0.000 1.006 521 L HN 0.242 nan 8.230 nan 0.000 0.454 522 V N -1.772 118.128 119.914 -0.022 0.000 2.922 522 V HA 0.107 4.260 4.120 0.056 0.000 0.242 522 V C 1.142 177.280 176.094 0.073 0.000 1.094 522 V CA 0.266 62.611 62.300 0.077 0.000 1.106 522 V CB 0.060 32.019 31.823 0.227 0.000 0.799 522 V HN 0.174 nan 8.190 nan 0.000 0.474 523 M N 1.062 120.678 119.600 0.026 0.000 2.246 523 M HA 0.331 4.845 4.480 0.056 0.000 0.350 523 M C 1.353 177.683 176.300 0.050 0.000 1.406 523 M CA 0.688 56.018 55.300 0.050 0.000 1.089 523 M CB -0.846 31.785 32.600 0.052 0.000 1.782 523 M HN 0.441 nan 8.290 nan 0.000 0.457 524 G N 2.711 111.551 108.800 0.066 0.000 2.176 524 G HA2 -0.087 3.907 3.960 0.056 0.000 0.252 524 G HA3 -0.087 3.907 3.960 0.056 0.000 0.252 524 G C 0.481 175.406 174.900 0.042 0.000 1.024 524 G CA 0.739 45.873 45.100 0.057 0.000 0.755 524 G HN 1.096 nan 8.290 nan 0.000 0.507 525 A N -3.084 119.761 122.820 0.042 0.000 1.626 525 A HA 0.451 4.805 4.320 0.056 0.000 0.201 525 A C 1.640 179.247 177.584 0.039 0.000 1.920 525 A CA 1.599 53.656 52.037 0.033 0.000 1.499 525 A CB -0.236 18.777 19.000 0.022 0.000 1.498 525 A HN 0.918 nan 8.150 nan 0.000 0.333 526 C N -1.133 118.198 119.300 0.053 0.000 3.123 526 C HA 0.601 5.095 4.460 0.056 0.000 0.399 526 C C 0.621 175.655 174.990 0.074 0.000 1.320 526 C CA 0.184 59.239 59.018 0.062 0.000 1.949 526 C CB -0.194 27.590 27.740 0.073 0.000 2.692 526 C HN 0.695 nan 8.230 nan 0.000 0.623 527 C N 0.767 120.118 119.300 0.086 0.000 3.285 527 C HA 0.643 5.136 4.460 0.056 0.000 0.325 527 C C -1.872 173.168 174.990 0.083 0.000 1.304 527 C CA -0.266 58.806 59.018 0.089 0.000 1.319 527 C CB 1.290 29.101 27.740 0.118 0.000 1.640 527 C HN 0.529 nan 8.230 nan 0.000 0.477 528 E N 1.526 121.767 120.200 0.070 0.000 2.359 528 E HA 0.524 4.908 4.350 0.056 0.000 0.266 528 E C -0.485 176.147 176.600 0.054 0.000 0.920 528 E CA -0.435 56.003 56.400 0.063 0.000 0.788 528 E CB 0.705 30.436 29.700 0.053 0.000 1.279 528 E HN 0.593 nan 8.360 nan 0.000 0.438 529 N N -0.493 118.236 118.700 0.048 0.000 2.714 529 N HA -0.147 4.627 4.740 0.056 0.000 0.252 529 N C -0.980 174.542 175.510 0.020 0.000 1.014 529 N CA 0.453 53.522 53.050 0.032 0.000 0.735 529 N CB -1.575 36.931 38.487 0.032 0.000 0.924 529 N HN 0.194 nan 8.380 nan 0.000 0.540 530 V N 1.289 121.214 119.914 0.017 0.000 2.521 530 V HA 0.068 4.221 4.120 0.056 0.000 0.286 530 V C 1.948 178.024 176.094 -0.030 0.000 1.034 530 V CA 0.172 62.485 62.300 0.021 0.000 1.045 530 V CB 0.724 32.572 31.823 0.040 0.000 0.974 530 V HN 0.422 nan 8.190 nan 0.000 0.480 531 I N 1.593 122.160 120.570 -0.004 0.000 4.154 531 I HA 0.744 4.948 4.170 0.056 0.000 0.334 531 I C 0.746 176.863 176.117 -0.000 0.000 1.371 531 I CA 0.459 61.729 61.300 -0.051 0.000 1.110 531 I CB 0.456 38.422 38.000 -0.058 0.000 1.085 531 I HN 0.712 nan 8.210 nan 0.000 0.398 532 G N 1.387 110.264 108.800 0.128 0.000 2.441 532 G HA2 0.229 4.223 3.960 0.056 0.000 0.222 532 G HA3 0.229 4.223 3.960 0.056 0.000 0.222 532 G C -1.848 173.184 174.900 0.221 0.000 1.254 532 G CA -0.156 45.078 45.100 0.223 0.000 0.959 532 G HN 0.440 nan 8.290 nan 0.000 0.474 533 Y N -2.379 117.926 120.300 0.008 0.000 2.609 533 Y HA 0.853 5.437 4.550 0.055 0.000 0.336 533 Y C -0.794 175.066 175.900 -0.068 0.000 1.129 533 Y CA -1.767 56.255 58.100 -0.129 0.000 1.040 533 Y CB 1.861 40.054 38.460 -0.444 0.000 1.310 533 Y HN 0.739 nan 8.280 nan 0.000 0.460 534 M N 4.506 124.180 119.600 0.124 0.000 2.066 534 M HA 0.577 5.090 4.480 0.056 0.000 0.340 534 M C -2.929 173.463 176.300 0.154 0.000 1.053 534 M CA -2.883 52.462 55.300 0.075 0.000 0.983 534 M CB 0.813 33.441 32.600 0.047 0.000 1.520 534 M HN 0.493 nan 8.290 nan 0.000 0.428 535 P HA 0.293 nan 4.420 nan 0.000 0.276 535 P C -1.170 176.178 177.300 0.081 0.000 1.243 535 P CA -0.166 63.026 63.100 0.155 0.000 0.768 535 P CB 0.260 32.063 31.700 0.172 0.000 0.856 536 I N 4.904 125.513 120.570 0.065 0.000 2.339 536 I HA 0.286 4.490 4.170 0.056 0.000 0.290 536 I C -2.138 174.003 176.117 0.041 0.000 0.994 536 I CA -3.121 58.207 61.300 0.046 0.000 1.191 536 I CB 0.726 38.752 38.000 0.043 0.000 1.343 536 I HN 0.143 nan 8.210 nan 0.000 0.458 537 P HA 0.061 nan 4.420 nan 0.000 0.262 537 P C -0.437 176.880 177.300 0.029 0.000 1.182 537 P CA 0.065 63.182 63.100 0.029 0.000 0.761 537 P CB 0.527 32.240 31.700 0.023 0.000 0.795 538 V N 3.967 123.897 119.914 0.027 0.000 2.334 538 V HA 0.564 4.718 4.120 0.056 0.000 0.281 538 V C 0.884 176.993 176.094 0.024 0.000 1.016 538 V CA -0.197 62.119 62.300 0.027 0.000 0.832 538 V CB 1.246 33.084 31.823 0.026 0.000 0.999 538 V HN 0.754 nan 8.190 nan 0.000 0.439 539 G N 2.865 111.680 108.800 0.025 0.000 2.521 539 G HA2 0.642 4.636 3.960 0.056 0.000 0.323 539 G HA3 0.642 4.636 3.960 0.056 0.000 0.323 539 G C -1.217 173.699 174.900 0.026 0.000 1.211 539 G CA -0.649 44.465 45.100 0.023 0.000 0.979 539 G HN 0.623 nan 8.290 nan 0.000 0.490 540 V N -0.285 119.645 119.914 0.026 0.000 2.577 540 V HA 0.732 4.886 4.120 0.056 0.000 0.303 540 V C -0.389 175.723 176.094 0.030 0.000 1.042 540 V CA -0.526 61.792 62.300 0.030 0.000 0.872 540 V CB 1.374 33.215 31.823 0.029 0.000 0.998 540 V HN 1.258 nan 8.190 nan 0.000 0.423 541 A N 4.764 127.604 122.820 0.035 0.000 2.287 541 A HA 1.013 5.367 4.320 0.056 0.000 0.317 541 A C 0.216 177.826 177.584 0.044 0.000 1.220 541 A CA 0.326 52.384 52.037 0.035 0.000 0.835 541 A CB 1.009 20.029 19.000 0.034 0.000 1.180 541 A HN 1.926 nan 8.150 nan 0.000 0.500 542 G N 1.891 110.715 108.800 0.041 0.000 2.321 542 G HA2 0.598 4.591 3.960 0.056 0.000 0.296 542 G HA3 0.598 4.591 3.960 0.056 0.000 0.296 542 G C -3.406 171.514 174.900 0.033 0.000 1.287 542 G CA -0.570 44.558 45.100 0.048 0.000 0.846 542 G HN 0.578 nan 8.290 nan 0.000 0.508 543 P HA 0.423 nan 4.420 nan 0.000 0.275 543 P C -0.747 176.591 177.300 0.063 0.000 1.228 543 P CA -0.346 62.779 63.100 0.042 0.000 0.786 543 P CB 1.700 33.408 31.700 0.014 0.000 0.927 544 L N 4.258 125.548 121.223 0.112 0.000 2.261 544 L HA 0.266 4.639 4.340 0.056 0.000 0.289 544 L C -0.598 176.370 176.870 0.163 0.000 1.059 544 L CA -0.370 54.550 54.840 0.134 0.000 0.816 544 L CB -0.113 42.044 42.059 0.163 0.000 1.191 544 L HN 0.355 nan 8.230 nan 0.000 0.431 545 C N 6.441 125.801 119.300 0.100 0.000 2.252 545 C HA 0.505 4.999 4.460 0.056 0.000 0.342 545 C C -0.073 174.984 174.990 0.111 0.000 1.110 545 C CA -0.610 58.457 59.018 0.081 0.000 1.581 545 C CB -1.046 26.719 27.740 0.042 0.000 2.087 545 C HN 0.663 nan 8.230 nan 0.000 0.500 546 L N 4.481 125.815 121.223 0.184 0.000 2.404 546 L HA 0.457 4.831 4.340 0.056 0.000 0.272 546 L C -0.222 176.767 176.870 0.199 0.000 0.980 546 L CA 0.547 55.505 54.840 0.197 0.000 0.836 546 L CB 0.730 42.937 42.059 0.247 0.000 1.238 546 L HN 0.662 nan 8.230 nan 0.000 0.408 547 D N 4.067 124.536 120.400 0.115 0.000 2.699 547 D HA -0.235 4.439 4.640 0.056 0.000 0.239 547 D C 0.312 176.654 176.300 0.070 0.000 1.136 547 D CA 1.219 55.273 54.000 0.091 0.000 0.668 547 D CB -0.505 40.358 40.800 0.105 0.000 1.060 547 D HN 0.959 nan 8.370 nan 0.000 0.429 548 E N -2.136 118.091 120.200 0.046 0.000 2.883 548 E HA -0.291 4.093 4.350 0.056 0.000 0.271 548 E C 0.152 176.741 176.600 -0.017 0.000 1.049 548 E CA 1.428 57.837 56.400 0.015 0.000 0.817 548 E CB -0.505 29.201 29.700 0.011 0.000 1.407 548 E HN 0.530 nan 8.360 nan 0.000 0.434 549 K N -0.097 120.288 120.400 -0.025 0.000 2.346 549 K HA 0.559 4.912 4.320 0.056 0.000 0.238 549 K C -0.525 175.926 176.600 -0.247 0.000 1.039 549 K CA -0.773 55.406 56.287 -0.180 0.000 0.861 549 K CB 1.547 33.889 32.500 -0.264 0.000 1.278 549 K HN -0.052 nan 8.250 nan 0.000 0.460 550 E N 0.975 120.887 120.200 -0.481 0.000 2.256 550 E HA 0.354 4.738 4.350 0.056 0.000 0.268 550 E C -1.432 174.833 176.600 -0.559 0.000 0.877 550 E CA -0.533 55.663 56.400 -0.340 0.000 0.757 550 E CB 1.554 31.151 29.700 -0.171 0.000 1.183 550 E HN 0.259 nan 8.360 nan 0.000 0.418 551 F N 1.513 121.464 119.950 0.002 0.000 2.529 551 F HA 0.242 4.804 4.527 0.058 0.000 0.320 551 F C 0.146 175.948 175.800 0.004 0.000 1.118 551 F CA -1.042 56.959 58.000 0.003 0.000 0.915 551 F CB 1.794 40.796 39.000 0.003 0.000 1.161 551 F HN 0.098 nan 8.300 nan 0.000 0.445 552 Q N 3.457 123.358 119.800 0.168 0.000 2.360 552 Q HA 0.367 4.741 4.340 0.056 0.000 0.254 552 Q C -0.662 175.404 176.000 0.110 0.000 0.975 552 Q CA -0.483 55.382 55.803 0.105 0.000 0.912 552 Q CB 1.963 30.737 28.738 0.060 0.000 1.212 552 Q HN 0.392 nan 8.270 nan 0.000 0.452 553 V N 6.036 126.003 119.914 0.090 0.000 2.364 553 V HA 0.271 4.425 4.120 0.056 0.000 0.272 553 V C -1.927 174.195 176.094 0.047 0.000 1.036 553 V CA -1.608 60.730 62.300 0.064 0.000 0.880 553 V CB 1.065 32.916 31.823 0.047 0.000 0.991 553 V HN 0.563 nan 8.190 nan 0.000 0.460 554 P HA 0.410 nan 4.420 nan 0.000 0.278 554 P C -0.882 176.440 177.300 0.036 0.000 1.238 554 P CA -0.444 62.678 63.100 0.036 0.000 0.794 554 P CB 1.006 32.726 31.700 0.033 0.000 0.955 555 M N 1.761 121.382 119.600 0.034 0.000 2.164 555 M HA 0.382 4.896 4.480 0.056 0.000 0.260 555 M C -0.683 175.638 176.300 0.035 0.000 0.974 555 M CA -0.551 54.770 55.300 0.035 0.000 1.020 555 M CB 2.253 34.871 32.600 0.031 0.000 1.903 555 M HN 0.286 nan 8.290 nan 0.000 0.469 556 A N 2.413 125.256 122.820 0.039 0.000 2.310 556 A HA 0.714 5.068 4.320 0.056 0.000 0.300 556 A C -0.068 177.537 177.584 0.035 0.000 1.269 556 A CA -0.014 52.046 52.037 0.038 0.000 0.909 556 A CB 0.435 19.461 19.000 0.043 0.000 1.144 556 A HN 0.712 nan 8.150 nan 0.000 0.540 557 T N 0.341 114.913 114.554 0.030 0.000 2.853 557 T HA 0.517 4.901 4.350 0.056 0.000 0.311 557 T C 0.462 175.175 174.700 0.022 0.000 1.307 557 T CA 0.325 62.440 62.100 0.027 0.000 1.019 557 T CB 1.383 70.267 68.868 0.027 0.000 1.264 557 T HN 1.004 nan 8.240 nan 0.000 0.497 558 T N -0.338 114.227 114.554 0.019 0.000 3.132 558 T HA 0.370 4.754 4.350 0.056 0.000 0.274 558 T C 0.242 174.948 174.700 0.011 0.000 1.011 558 T CA -0.314 61.794 62.100 0.014 0.000 0.899 558 T CB -0.060 68.814 68.868 0.011 0.000 1.089 558 T HN 0.586 nan 8.240 nan 0.000 0.543 559 E N 1.495 121.704 120.200 0.014 0.000 2.089 559 E HA 0.514 4.897 4.350 0.056 0.000 0.284 559 E C 0.586 177.192 176.600 0.011 0.000 1.023 559 E CA -0.763 55.644 56.400 0.012 0.000 0.819 559 E CB 0.334 30.045 29.700 0.017 0.000 1.076 559 E HN 0.458 nan 8.360 nan 0.000 0.396 560 G N 2.794 111.597 108.800 0.005 0.000 2.380 560 G HA2 0.096 4.090 3.960 0.056 0.000 0.242 560 G HA3 0.096 4.090 3.960 0.056 0.000 0.242 560 G C 0.523 175.424 174.900 0.001 0.000 1.298 560 G CA 0.018 45.120 45.100 0.002 0.000 0.878 560 G HN 0.948 nan 8.290 nan 0.000 0.542 561 C N 1.073 120.375 119.300 0.004 0.000 5.319 561 C HA -0.190 4.304 4.460 0.056 0.000 0.239 561 C C 2.292 177.290 174.990 0.013 0.000 1.472 561 C CA 0.505 59.524 59.018 0.003 0.000 1.403 561 C CB -2.026 25.709 27.740 -0.008 0.000 2.126 561 C HN 0.848 nan 8.230 nan 0.000 0.613 562 L N 1.500 122.737 121.223 0.023 0.000 2.017 562 L HA -0.016 4.358 4.340 0.056 0.000 0.208 562 L C 2.240 179.142 176.870 0.054 0.000 1.073 562 L CA 2.611 57.481 54.840 0.050 0.000 0.745 562 L CB -0.530 41.564 42.059 0.058 0.000 0.894 562 L HN 0.329 nan 8.230 nan 0.000 0.432 563 V N 0.056 119.993 119.914 0.038 0.000 2.358 563 V HA -0.224 3.929 4.120 0.056 0.000 0.246 563 V C 2.791 178.903 176.094 0.031 0.000 1.047 563 V CA 1.473 63.794 62.300 0.034 0.000 1.035 563 V CB -1.313 30.527 31.823 0.027 0.000 0.658 563 V HN 0.598 nan 8.190 nan 0.000 0.452 564 A N -0.429 122.406 122.820 0.024 0.000 1.877 564 A HA -0.243 4.111 4.320 0.056 0.000 0.216 564 A C 2.580 180.178 177.584 0.023 0.000 1.186 564 A CA 2.271 54.320 52.037 0.019 0.000 0.620 564 A CB -0.904 18.102 19.000 0.011 0.000 0.822 564 A HN 0.487 nan 8.150 nan 0.000 0.443 565 S N -0.894 114.822 115.700 0.028 0.000 2.370 565 S HA -0.156 4.348 4.470 0.056 0.000 0.226 565 S C 1.989 176.620 174.600 0.053 0.000 1.033 565 S CA 2.307 60.528 58.200 0.034 0.000 1.011 565 S CB -0.630 62.589 63.200 0.031 0.000 0.852 565 S HN 0.611 nan 8.310 nan 0.000 0.457 566 T N 1.884 116.476 114.554 0.063 0.000 2.904 566 T HA -0.009 4.375 4.350 0.056 0.000 0.267 566 T C 1.767 176.490 174.700 0.038 0.000 1.059 566 T CA 1.082 63.217 62.100 0.057 0.000 1.137 566 T CB -0.522 68.377 68.868 0.051 0.000 0.879 566 T HN 0.579 nan 8.240 nan 0.000 0.467 567 N N 0.858 119.578 118.700 0.034 0.000 2.331 567 N HA -0.075 4.698 4.740 0.056 0.000 0.180 567 N C 2.140 177.665 175.510 0.025 0.000 1.019 567 N CA 0.557 53.624 53.050 0.028 0.000 0.881 567 N CB 0.045 38.547 38.487 0.024 0.000 0.972 567 N HN 0.309 nan 8.380 nan 0.000 0.435 568 R N 0.098 120.613 120.500 0.024 0.000 2.093 568 R HA -0.009 4.365 4.340 0.056 0.000 0.224 568 R C 2.214 178.527 176.300 0.022 0.000 1.101 568 R CA 1.236 57.348 56.100 0.020 0.000 0.979 568 R CB -0.404 29.907 30.300 0.017 0.000 0.877 568 R HN 0.163 nan 8.270 nan 0.000 0.441 569 G N 0.158 108.974 108.800 0.027 0.000 2.432 569 G HA2 -0.258 3.736 3.960 0.056 0.000 0.219 569 G HA3 -0.258 3.736 3.960 0.056 0.000 0.219 569 G C 1.460 176.373 174.900 0.021 0.000 1.135 569 G CA 0.894 46.009 45.100 0.025 0.000 0.767 569 G HN 0.403 nan 8.290 nan 0.000 0.550 570 C N -0.295 119.020 119.300 0.024 0.000 2.429 570 C HA 0.057 4.551 4.460 0.056 0.000 0.277 570 C C 2.851 177.856 174.990 0.024 0.000 1.262 570 C CA 0.961 59.996 59.018 0.027 0.000 1.733 570 C CB -0.681 27.079 27.740 0.033 0.000 2.010 570 C HN 0.545 nan 8.230 nan 0.000 0.483 571 R N 1.417 121.930 120.500 0.021 0.000 2.096 571 R HA -0.076 4.297 4.340 0.056 0.000 0.235 571 R C 2.114 178.423 176.300 0.015 0.000 1.127 571 R CA 1.886 57.996 56.100 0.017 0.000 0.968 571 R CB -0.492 29.817 30.300 0.015 0.000 0.861 571 R HN 0.460 nan 8.270 nan 0.000 0.440 572 A N 0.305 123.134 122.820 0.015 0.000 1.898 572 A HA -0.088 4.266 4.320 0.056 0.000 0.216 572 A C 2.185 179.776 177.584 0.013 0.000 1.181 572 A CA 1.516 53.560 52.037 0.013 0.000 0.620 572 A CB -0.492 18.515 19.000 0.012 0.000 0.819 572 A HN 0.374 nan 8.150 nan 0.000 0.442 573 I N -0.421 120.157 120.570 0.014 0.000 2.394 573 I HA -0.138 4.065 4.170 0.056 0.000 0.251 573 I C 2.618 178.746 176.117 0.019 0.000 1.136 573 I CA 0.947 62.255 61.300 0.014 0.000 1.425 573 I CB -0.437 37.573 38.000 0.015 0.000 1.079 573 I HN 0.386 nan 8.210 nan 0.000 0.425 574 G N 1.058 109.870 108.800 0.020 0.000 2.414 574 G HA2 -0.140 3.853 3.960 0.056 0.000 0.215 574 G HA3 -0.140 3.853 3.960 0.056 0.000 0.215 574 G C 1.604 176.513 174.900 0.015 0.000 1.188 574 G CA 0.285 45.396 45.100 0.019 0.000 0.783 574 G HN 0.269 nan 8.290 nan 0.000 0.537 575 L N 1.139 122.370 121.223 0.014 0.000 2.549 575 L HA 0.105 4.479 4.340 0.056 0.000 0.229 575 L C 2.548 179.426 176.870 0.014 0.000 1.158 575 L CA 0.454 55.301 54.840 0.012 0.000 0.842 575 L CB -0.062 42.004 42.059 0.011 0.000 0.952 575 L HN 0.326 nan 8.230 nan 0.000 0.452 576 G N -1.346 107.464 108.800 0.016 0.000 3.189 576 G HA2 0.327 4.321 3.960 0.056 0.000 0.225 576 G HA3 0.327 4.321 3.960 0.056 0.000 0.225 576 G C 1.198 176.112 174.900 0.023 0.000 1.159 576 G CA 0.429 45.541 45.100 0.019 0.000 0.763 576 G HN 0.419 nan 8.290 nan 0.000 0.549 577 G N -1.321 107.492 108.800 0.020 0.000 2.175 577 G HA2 0.279 4.273 3.960 0.056 0.000 0.244 577 G HA3 0.279 4.273 3.960 0.056 0.000 0.244 577 G C 0.970 175.885 174.900 0.025 0.000 0.982 577 G CA 0.515 45.628 45.100 0.022 0.000 0.641 577 G HN 2.112 nan 8.290 nan 0.000 0.527 578 G N -1.171 107.645 108.800 0.026 0.000 2.756 578 G HA2 0.468 4.462 3.960 0.056 0.000 0.678 578 G HA3 0.468 4.462 3.960 0.056 0.000 0.678 578 G C 0.103 175.022 174.900 0.033 0.000 1.349 578 G CA 0.796 45.915 45.100 0.031 0.000 0.847 578 G HN 2.242 nan 8.290 nan 0.000 0.548 579 A N -0.448 122.395 122.820 0.037 0.000 2.322 579 A HA 0.985 5.338 4.320 0.056 0.000 0.327 579 A C 0.273 177.881 177.584 0.041 0.000 1.134 579 A CA 0.486 52.541 52.037 0.030 0.000 0.831 579 A CB 1.703 20.714 19.000 0.018 0.000 1.288 579 A HN 1.997 nan 8.150 nan 0.000 0.472 580 S N 0.208 115.930 115.700 0.036 0.000 2.536 580 S HA 0.755 5.258 4.470 0.056 0.000 0.287 580 S C -0.405 174.211 174.600 0.028 0.000 1.101 580 S CA -0.422 57.802 58.200 0.040 0.000 0.950 580 S CB 1.643 64.870 63.200 0.046 0.000 1.056 580 S HN 1.293 nan 8.310 nan 0.000 0.481 581 S N 2.256 117.970 115.700 0.023 0.000 2.599 581 S HA 0.837 5.341 4.470 0.056 0.000 0.287 581 S C -1.280 173.325 174.600 0.008 0.000 1.105 581 S CA -1.134 57.071 58.200 0.009 0.000 0.899 581 S CB 1.565 64.761 63.200 -0.007 0.000 1.100 581 S HN 0.531 nan 8.310 nan 0.000 0.482 582 R N 0.697 121.198 120.500 0.001 0.000 2.604 582 R HA 0.517 4.891 4.340 0.056 0.000 0.281 582 R C -1.591 174.702 176.300 -0.012 0.000 1.020 582 R CA -0.718 55.380 56.100 -0.002 0.000 0.899 582 R CB 1.944 32.245 30.300 0.000 0.000 1.205 582 R HN 0.617 nan 8.270 nan 0.000 0.450 583 V N 5.084 124.990 119.914 -0.013 0.000 2.385 583 V HA 0.182 4.335 4.120 0.056 0.000 0.269 583 V C 1.534 177.617 176.094 -0.019 0.000 1.043 583 V CA -0.071 62.218 62.300 -0.018 0.000 0.906 583 V CB 1.031 32.843 31.823 -0.019 0.000 0.995 583 V HN 0.627 nan 8.190 nan 0.000 0.467 584 L N 3.949 125.156 121.223 -0.026 0.000 2.298 584 L HA 0.511 4.884 4.340 0.056 0.000 0.209 584 L C 0.937 177.790 176.870 -0.029 0.000 1.084 584 L CA 0.808 55.630 54.840 -0.030 0.000 0.816 584 L CB -0.059 41.975 42.059 -0.043 0.000 0.967 584 L HN 0.723 nan 8.230 nan 0.000 0.460 585 A N -0.902 121.901 122.820 -0.029 0.000 2.606 585 A HA 0.650 5.004 4.320 0.056 0.000 0.293 585 A C -1.923 175.652 177.584 -0.016 0.000 1.082 585 A CA -0.381 51.642 52.037 -0.023 0.000 0.685 585 A CB 1.968 20.948 19.000 -0.032 0.000 1.284 585 A HN -0.035 nan 8.150 nan 0.000 0.408 586 D N -0.643 119.752 120.400 -0.008 0.000 2.966 586 D HA 0.575 5.248 4.640 0.056 0.000 0.222 586 D C -0.585 175.723 176.300 0.012 0.000 1.292 586 D CA 0.922 54.921 54.000 -0.002 0.000 0.907 586 D CB 1.772 42.568 40.800 -0.007 0.000 1.621 586 D HN 1.567 nan 8.370 nan 0.000 0.557 587 G N 2.586 111.399 108.800 0.021 0.000 1.882 587 G HA2 0.326 4.320 3.960 0.056 0.000 0.256 587 G HA3 0.326 4.320 3.960 0.056 0.000 0.256 587 G C -0.652 174.280 174.900 0.053 0.000 2.065 587 G CA -0.896 44.230 45.100 0.042 0.000 0.882 587 G HN 0.379 nan 8.290 nan 0.000 0.574 588 M N 2.508 122.150 119.600 0.070 0.000 2.250 588 M HA 0.649 5.163 4.480 0.056 0.000 0.325 588 M C 0.900 177.269 176.300 0.114 0.000 1.084 588 M CA 0.151 55.501 55.300 0.083 0.000 1.161 588 M CB 0.574 33.227 32.600 0.088 0.000 1.481 588 M HN 0.928 nan 8.290 nan 0.000 0.449 589 T N 1.782 116.404 114.554 0.113 0.000 2.916 589 T HA 0.890 5.274 4.350 0.056 0.000 0.292 589 T C -1.001 173.804 174.700 0.174 0.000 1.064 589 T CA -1.042 61.147 62.100 0.148 0.000 1.011 589 T CB 1.719 70.646 68.868 0.100 0.000 1.152 589 T HN 0.793 nan 8.240 nan 0.000 0.510 590 R N -0.365 120.281 120.500 0.243 0.000 2.548 590 R HA 0.648 5.022 4.340 0.056 0.000 0.280 590 R C -0.604 175.901 176.300 0.342 0.000 1.061 590 R CA -0.341 55.906 56.100 0.245 0.000 0.915 590 R CB 1.670 32.096 30.300 0.210 0.000 1.210 590 R HN 1.148 nan 8.270 nan 0.000 0.442 591 G N 5.036 114.022 108.800 0.310 0.000 4.106 591 G HA2 0.341 4.334 3.960 0.056 0.000 0.344 591 G HA3 0.341 4.334 3.960 0.056 0.000 0.344 591 G C -2.488 172.630 174.900 0.364 0.000 1.477 591 G CA -1.243 44.097 45.100 0.401 0.000 1.068 591 G HN 0.462 nan 8.290 nan 0.000 0.488 592 P HA 0.135 nan 4.420 nan 0.000 0.269 592 P C -0.127 177.260 177.300 0.146 0.000 1.215 592 P CA -0.114 63.120 63.100 0.223 0.000 0.780 592 P CB 2.319 34.151 31.700 0.220 0.000 0.898 593 V N 4.088 124.015 119.914 0.022 0.000 2.417 593 V HA 0.425 4.579 4.120 0.056 0.000 0.291 593 V C -0.003 175.984 176.094 -0.178 0.000 1.024 593 V CA -0.591 61.554 62.300 -0.258 0.000 0.861 593 V CB 1.300 32.912 31.823 -0.353 0.000 0.985 593 V HN 0.462 nan 8.190 nan 0.000 0.436 594 V N 4.843 124.628 119.914 -0.214 0.000 3.158 594 V HA 0.790 4.944 4.120 0.056 0.000 0.315 594 V C -0.529 175.470 176.094 -0.159 0.000 1.148 594 V CA -1.093 61.133 62.300 -0.124 0.000 1.042 594 V CB 2.242 34.036 31.823 -0.048 0.000 1.101 594 V HN 0.882 nan 8.190 nan 0.000 0.448 595 R N 1.553 121.996 120.500 -0.095 0.000 2.515 595 R HA 0.609 4.983 4.340 0.056 0.000 0.291 595 R C -1.635 174.635 176.300 -0.051 0.000 1.046 595 R CA -0.715 55.335 56.100 -0.083 0.000 0.914 595 R CB 1.927 32.191 30.300 -0.061 0.000 1.191 595 R HN 0.588 nan 8.270 nan 0.000 0.435 596 L N 3.386 124.575 121.223 -0.056 0.000 2.400 596 L HA 0.432 4.806 4.340 0.056 0.000 0.264 596 L C -1.420 175.440 176.870 -0.017 0.000 1.061 596 L CA -2.305 52.514 54.840 -0.035 0.000 0.799 596 L CB 1.206 43.227 42.059 -0.063 0.000 1.240 596 L HN 0.337 nan 8.230 nan 0.000 0.461 597 P HA -0.014 nan 4.420 nan 0.000 0.218 597 P C -0.261 177.040 177.300 0.000 0.000 1.149 597 P CA 1.313 64.416 63.100 0.005 0.000 0.817 597 P CB 0.395 32.104 31.700 0.015 0.000 0.785 598 R N -2.319 118.179 120.500 -0.003 0.000 2.808 598 R HA 0.616 4.990 4.340 0.056 0.000 0.272 598 R C 0.810 177.103 176.300 -0.011 0.000 0.995 598 R CA -0.530 55.569 56.100 -0.003 0.000 0.917 598 R CB 1.018 31.320 30.300 0.004 0.000 1.217 598 R HN -0.240 nan 8.270 nan 0.000 0.471 599 A N 0.421 123.237 122.820 -0.008 0.000 2.024 599 A HA -0.145 4.209 4.320 0.056 0.000 0.220 599 A C 1.611 179.188 177.584 -0.012 0.000 1.164 599 A CA 1.476 53.507 52.037 -0.011 0.000 0.643 599 A CB -0.661 18.338 19.000 -0.002 0.000 0.806 599 A HN 0.777 nan 8.150 nan 0.000 0.451 600 C N -0.444 118.854 119.300 -0.004 0.000 2.450 600 C HA -0.041 4.453 4.460 0.056 0.000 0.279 600 C C 2.193 177.183 174.990 -0.001 0.000 1.335 600 C CA 0.814 59.833 59.018 0.002 0.000 1.749 600 C CB -0.975 26.772 27.740 0.011 0.000 1.963 600 C HN 0.596 nan 8.230 nan 0.000 0.501 601 D N 1.214 121.609 120.400 -0.008 0.000 2.149 601 D HA -0.080 4.593 4.640 0.056 0.000 0.201 601 D C 2.326 178.572 176.300 -0.090 0.000 0.972 601 D CA 1.798 55.786 54.000 -0.020 0.000 0.835 601 D CB -0.500 40.297 40.800 -0.005 0.000 0.966 601 D HN 0.607 nan 8.370 nan 0.000 0.476 602 S N 0.925 116.574 115.700 -0.084 0.000 2.402 602 S HA -0.031 4.473 4.470 0.056 0.000 0.229 602 S C 2.188 176.730 174.600 -0.096 0.000 1.021 602 S CA 1.030 59.161 58.200 -0.114 0.000 0.974 602 S CB -0.235 62.915 63.200 -0.083 0.000 0.800 602 S HN 0.213 nan 8.310 nan 0.000 0.484 603 A N 1.693 124.481 122.820 -0.054 0.000 1.930 603 A HA -0.062 4.291 4.320 0.056 0.000 0.217 603 A C 2.196 179.768 177.584 -0.019 0.000 1.175 603 A CA 1.479 53.497 52.037 -0.031 0.000 0.627 603 A CB -0.736 18.258 19.000 -0.011 0.000 0.815 603 A HN 0.686 nan 8.150 nan 0.000 0.443 604 E N -0.144 120.045 120.200 -0.019 0.000 2.106 604 E HA -0.110 4.274 4.350 0.056 0.000 0.192 604 E C 1.850 178.448 176.600 -0.003 0.000 0.984 604 E CA 1.304 57.725 56.400 0.034 0.000 0.806 604 E CB -0.057 29.691 29.700 0.080 0.000 0.750 604 E HN 0.339 nan 8.360 nan 0.000 0.458 605 V N 1.678 121.440 119.914 -0.252 0.000 2.358 605 V HA -0.235 3.919 4.120 0.056 0.000 0.246 605 V C 2.537 178.591 176.094 -0.068 0.000 1.047 605 V CA 1.867 63.904 62.300 -0.438 0.000 1.035 605 V CB -0.514 30.899 31.823 -0.683 0.000 0.658 605 V HN 0.251 nan 8.190 nan 0.000 0.452 606 K N 0.259 120.621 120.400 -0.063 0.000 2.032 606 K HA -0.218 4.135 4.320 0.056 0.000 0.209 606 K C 2.207 178.815 176.600 0.013 0.000 1.048 606 K CA 1.784 58.054 56.287 -0.028 0.000 0.927 606 K CB -0.326 32.146 32.500 -0.047 0.000 0.712 606 K HN 0.436 nan 8.250 nan 0.000 0.441 607 A N 0.210 123.055 122.820 0.042 0.000 1.930 607 A HA -0.191 4.162 4.320 0.056 0.000 0.217 607 A C 1.899 179.550 177.584 0.111 0.000 1.175 607 A CA 1.368 53.438 52.037 0.056 0.000 0.627 607 A CB -0.983 18.057 19.000 0.067 0.000 0.815 607 A HN 0.704 nan 8.150 nan 0.000 0.443 608 W N 0.491 121.799 121.300 0.012 0.000 2.363 608 W HA -0.095 4.597 4.660 0.054 0.000 0.296 608 W C 1.590 178.129 176.519 0.033 0.000 1.212 608 W CA 1.675 59.058 57.345 0.062 0.000 1.260 608 W CB -0.169 29.412 29.460 0.202 0.000 1.131 608 W HN 0.240 nan 8.180 nan 0.000 0.530 609 L N 0.275 121.618 121.223 0.199 0.000 2.275 609 L HA -0.124 4.250 4.340 0.056 0.000 0.215 609 L C 2.062 178.879 176.870 -0.090 0.000 1.119 609 L CA 1.279 56.147 54.840 0.047 0.000 0.790 609 L CB -0.547 41.582 42.059 0.116 0.000 0.919 609 L HN -0.004 nan 8.230 nan 0.000 0.443 610 E N -0.721 119.415 120.200 -0.106 0.000 2.318 610 E HA -0.043 4.341 4.350 0.056 0.000 0.193 610 E C 0.792 177.291 176.600 -0.169 0.000 0.998 610 E CA 0.318 56.623 56.400 -0.158 0.000 0.859 610 E CB 0.291 29.917 29.700 -0.123 0.000 0.812 610 E HN 0.433 nan 8.360 nan 0.000 0.492 611 T N -1.213 113.231 114.554 -0.184 0.000 2.898 611 T HA 0.013 4.397 4.350 0.056 0.000 0.301 611 T C 1.389 175.983 174.700 -0.177 0.000 1.049 611 T CA 0.036 62.025 62.100 -0.186 0.000 1.095 611 T CB 1.649 70.381 68.868 -0.227 0.000 0.976 611 T HN 0.023 nan 8.240 nan 0.000 0.539 612 S N 0.898 116.530 115.700 -0.114 0.000 2.423 612 S HA -0.162 4.341 4.470 0.056 0.000 0.231 612 S C 1.744 176.306 174.600 -0.064 0.000 1.014 612 S CA 0.829 59.004 58.200 -0.040 0.000 0.965 612 S CB -0.538 62.647 63.200 -0.026 0.000 0.785 612 S HN 0.883 nan 8.310 nan 0.000 0.495 613 E N 1.447 121.555 120.200 -0.153 0.000 2.112 613 E HA 0.026 4.410 4.350 0.056 0.000 0.190 613 E C 2.198 178.581 176.600 -0.362 0.000 0.979 613 E CA 1.179 57.470 56.400 -0.182 0.000 0.814 613 E CB -1.220 28.402 29.700 -0.130 0.000 0.762 613 E HN 0.578 nan 8.360 nan 0.000 0.460 614 G N 0.541 108.914 108.800 -0.712 0.000 2.421 614 G HA2 -0.211 3.783 3.960 0.056 0.000 0.217 614 G HA3 -0.211 3.783 3.960 0.056 0.000 0.217 614 G C 1.309 175.720 174.900 -0.815 0.000 1.143 614 G CA 0.481 44.677 45.100 -1.507 0.000 0.784 614 G HN 0.282 nan 8.290 nan 0.000 0.541 615 F N 2.523 122.153 119.950 -0.534 0.000 2.186 615 F HA 0.156 4.715 4.527 0.054 0.000 0.299 615 F C 2.644 178.349 175.800 -0.159 0.000 1.090 615 F CA 0.978 58.816 58.000 -0.270 0.000 1.307 615 F CB -0.252 38.623 39.000 -0.209 0.000 1.019 615 F HN 0.204 nan 8.300 nan 0.000 0.489 616 A N -0.313 122.355 122.820 -0.253 0.000 1.969 616 A HA -0.086 4.268 4.320 0.056 0.000 0.218 616 A C 2.294 179.767 177.584 -0.184 0.000 1.169 616 A CA 1.782 53.669 52.037 -0.250 0.000 0.635 616 A CB -1.291 17.642 19.000 -0.110 0.000 0.810 616 A HN 0.260 nan 8.150 nan 0.000 0.445 617 V N 0.379 120.210 119.914 -0.138 0.000 2.453 617 V HA -0.183 3.971 4.120 0.056 0.000 0.247 617 V C 2.321 178.448 176.094 0.054 0.000 1.048 617 V CA 1.506 63.806 62.300 0.000 0.000 1.049 617 V CB -0.519 31.343 31.823 0.065 0.000 0.672 617 V HN 0.507 nan 8.190 nan 0.000 0.457 618 I N 0.189 120.774 120.570 0.024 0.000 2.500 618 I HA -0.131 4.073 4.170 0.056 0.000 0.252 618 I C 2.353 178.502 176.117 0.054 0.000 1.142 618 I CA 1.406 62.784 61.300 0.130 0.000 1.451 618 I CB -1.069 37.063 38.000 0.220 0.000 1.093 618 I HN 0.363 nan 8.210 nan 0.000 0.430 619 K N 1.396 121.667 120.400 -0.215 0.000 2.097 619 K HA -0.224 4.129 4.320 0.056 0.000 0.205 619 K C 2.079 178.661 176.600 -0.030 0.000 1.050 619 K CA 1.528 57.664 56.287 -0.251 0.000 0.938 619 K CB 0.025 32.152 32.500 -0.620 0.000 0.718 619 K HN 0.248 nan 8.250 nan 0.000 0.442 620 E N -0.153 120.030 120.200 -0.028 0.000 2.051 620 E HA -0.193 4.191 4.350 0.056 0.000 0.192 620 E C 1.779 178.422 176.600 0.072 0.000 0.991 620 E CA 1.148 57.562 56.400 0.024 0.000 0.799 620 E CB -0.156 29.556 29.700 0.021 0.000 0.748 620 E HN 0.434 nan 8.360 nan 0.000 0.449 621 A N 0.544 123.426 122.820 0.103 0.000 1.877 621 A HA -0.179 4.175 4.320 0.056 0.000 0.216 621 A C 2.062 179.715 177.584 0.116 0.000 1.186 621 A CA 1.373 53.476 52.037 0.110 0.000 0.620 621 A CB -1.000 18.086 19.000 0.143 0.000 0.822 621 A HN 0.517 nan 8.150 nan 0.000 0.443 622 F N 1.137 121.105 119.950 0.030 0.000 2.095 622 F HA -0.229 4.329 4.527 0.052 0.000 0.298 622 F C 1.709 177.517 175.800 0.014 0.000 1.104 622 F CA 2.262 60.276 58.000 0.024 0.000 1.232 622 F CB -0.117 38.932 39.000 0.083 0.000 0.987 622 F HN 0.244 nan 8.300 nan 0.000 0.475 623 D N -0.409 120.163 120.400 0.286 0.000 2.219 623 D HA -0.139 4.534 4.640 0.056 0.000 0.205 623 D C 2.482 178.805 176.300 0.039 0.000 0.970 623 D CA 1.375 55.483 54.000 0.181 0.000 0.851 623 D CB -0.526 40.360 40.800 0.143 0.000 0.943 623 D HN 0.388 nan 8.370 nan 0.000 0.488 624 S N -0.276 115.432 115.700 0.014 0.000 2.469 624 S HA -0.151 4.353 4.470 0.056 0.000 0.238 624 S C 1.943 176.509 174.600 -0.057 0.000 0.998 624 S CA 1.544 59.734 58.200 -0.017 0.000 0.957 624 S CB -0.747 62.450 63.200 -0.004 0.000 0.764 624 S HN 0.358 nan 8.310 nan 0.000 0.514 625 T N -0.738 113.753 114.554 -0.105 0.000 2.985 625 T HA 0.206 4.590 4.350 0.056 0.000 0.266 625 T C 0.939 175.569 174.700 -0.116 0.000 1.076 625 T CA 0.561 62.580 62.100 -0.134 0.000 1.135 625 T CB -0.461 68.271 68.868 -0.227 0.000 0.890 625 T HN 0.746 nan 8.240 nan 0.000 0.480 626 S N 0.365 116.001 115.700 -0.106 0.000 2.615 626 S HA 0.423 4.927 4.470 0.056 0.000 0.269 626 S C 0.768 175.297 174.600 -0.118 0.000 1.161 626 S CA -0.954 57.189 58.200 -0.095 0.000 0.817 626 S CB 1.637 64.800 63.200 -0.062 0.000 1.131 626 S HN 0.356 nan 8.310 nan 0.000 0.467 627 R N 0.096 120.453 120.500 -0.238 0.000 2.148 627 R HA 0.071 4.445 4.340 0.056 0.000 0.227 627 R C 0.697 176.737 176.300 -0.433 0.000 1.103 627 R CA 1.406 57.256 56.100 -0.417 0.000 0.983 627 R CB -0.718 29.188 30.300 -0.656 0.000 0.874 627 R HN 0.636 nan 8.270 nan 0.000 0.451 628 F N 1.346 121.316 119.950 0.034 0.000 2.678 628 F HA 0.394 4.954 4.527 0.055 0.000 0.305 628 F C 0.955 176.814 175.800 0.098 0.000 1.090 628 F CA -0.561 57.472 58.000 0.055 0.000 1.272 628 F CB 0.520 39.547 39.000 0.046 0.000 1.060 628 F HN -0.013 nan 8.300 nan 0.000 0.576 629 A N 1.508 124.462 122.820 0.224 0.000 2.473 629 A HA 0.395 4.748 4.320 0.056 0.000 0.282 629 A C 0.144 177.923 177.584 0.326 0.000 1.163 629 A CA 0.121 52.344 52.037 0.310 0.000 0.827 629 A CB -0.267 18.817 19.000 0.141 0.000 1.098 629 A HN 0.325 nan 8.150 nan 0.000 0.515 630 R N 2.360 123.048 120.500 0.314 0.000 2.576 630 R HA 0.336 4.710 4.340 0.056 0.000 0.283 630 R C -1.081 175.278 176.300 0.099 0.000 1.493 630 R CA -0.512 55.700 56.100 0.187 0.000 1.170 630 R CB 0.776 31.164 30.300 0.146 0.000 1.189 630 R HN 0.684 nan 8.270 nan 0.000 0.542 631 L N 3.095 124.310 121.223 -0.014 0.000 2.477 631 L HA 0.140 4.513 4.340 0.056 0.000 0.272 631 L C 0.009 176.903 176.870 0.039 0.000 1.157 631 L CA 0.832 55.553 54.840 -0.198 0.000 0.889 631 L CB 0.454 42.279 42.059 -0.391 0.000 1.158 631 L HN 0.605 nan 8.230 nan 0.000 0.473 632 Q N 2.598 122.432 119.800 0.056 0.000 2.308 632 Q HA 0.210 4.584 4.340 0.056 0.000 0.207 632 Q C -0.226 175.864 176.000 0.151 0.000 1.035 632 Q CA -0.879 54.988 55.803 0.108 0.000 1.008 632 Q CB 0.433 29.198 28.738 0.044 0.000 1.168 632 Q HN 0.421 nan 8.270 nan 0.000 0.565 633 K N 0.872 121.273 120.400 0.001 0.000 2.550 633 K HA -0.062 4.291 4.320 0.056 0.000 0.280 633 K C -1.062 175.438 176.600 -0.166 0.000 0.987 633 K CA 0.179 56.315 56.287 -0.252 0.000 1.048 633 K CB -0.050 32.308 32.500 -0.236 0.000 0.879 633 K HN 0.373 nan 8.250 nan 0.000 0.491 634 L N 4.156 125.214 121.223 -0.276 0.000 2.395 634 L HA 0.294 4.668 4.340 0.056 0.000 0.269 634 L C -0.617 176.183 176.870 -0.117 0.000 1.133 634 L CA 0.096 54.845 54.840 -0.152 0.000 0.812 634 L CB 0.759 42.728 42.059 -0.149 0.000 1.125 634 L HN 0.820 nan 8.230 nan 0.000 0.452 635 H N 1.132 120.149 119.070 -0.089 0.000 2.547 635 H HA 0.646 5.235 4.556 0.056 0.000 0.342 635 H C -0.636 174.731 175.328 0.066 0.000 1.048 635 H CA -0.236 55.806 56.048 -0.009 0.000 1.204 635 H CB 1.133 30.913 29.762 0.031 0.000 1.493 635 H HN 0.772 nan 8.280 nan 0.000 0.511 636 T N 0.997 115.533 114.554 -0.029 0.000 2.907 636 T HA 0.660 5.044 4.350 0.056 0.000 0.290 636 T C -0.688 174.063 174.700 0.085 0.000 1.066 636 T CA -1.058 61.074 62.100 0.055 0.000 1.012 636 T CB 1.771 70.601 68.868 -0.062 0.000 1.184 636 T HN 0.461 nan 8.240 nan 0.000 0.522 637 S N 0.085 115.787 115.700 0.003 0.000 2.584 637 S HA 0.534 5.038 4.470 0.056 0.000 0.280 637 S C -1.522 173.085 174.600 0.011 0.000 1.162 637 S CA -0.731 57.464 58.200 -0.009 0.000 0.951 637 S CB 0.539 63.662 63.200 -0.129 0.000 1.108 637 S HN 0.747 nan 8.310 nan 0.000 0.464 638 I N 3.556 124.141 120.570 0.025 0.000 2.392 638 I HA 0.685 4.888 4.170 0.056 0.000 0.295 638 I C 0.228 176.388 176.117 0.072 0.000 0.985 638 I CA -0.136 61.188 61.300 0.040 0.000 1.221 638 I CB 1.686 39.689 38.000 0.005 0.000 1.366 638 I HN 0.760 nan 8.210 nan 0.000 0.467 639 A N 5.356 128.248 122.820 0.120 0.000 2.709 639 A HA 0.686 5.040 4.320 0.056 0.000 0.332 639 A C 0.452 178.078 177.584 0.069 0.000 1.241 639 A CA 0.126 52.227 52.037 0.107 0.000 0.782 639 A CB -0.009 19.099 19.000 0.179 0.000 1.109 639 A HN 1.077 nan 8.150 nan 0.000 0.472 640 G N 2.788 111.609 108.800 0.035 0.000 2.561 640 G HA2 -0.373 3.620 3.960 0.056 0.000 0.289 640 G HA3 -0.373 3.620 3.960 0.056 0.000 0.289 640 G C 1.068 175.969 174.900 0.001 0.000 1.169 640 G CA 0.698 45.809 45.100 0.018 0.000 0.980 640 G HN 1.517 nan 8.290 nan 0.000 0.550 641 R N 1.357 121.853 120.500 -0.008 0.000 2.310 641 R HA 0.161 4.535 4.340 0.056 0.000 0.202 641 R C 0.098 176.362 176.300 -0.059 0.000 0.933 641 R CA 0.471 56.554 56.100 -0.029 0.000 1.054 641 R CB -0.264 30.023 30.300 -0.022 0.000 0.985 641 R HN 0.387 nan 8.270 nan 0.000 0.489 642 N N 1.624 120.287 118.700 -0.062 0.000 2.529 642 N HA 0.193 4.967 4.740 0.056 0.000 0.278 642 N C -1.161 174.235 175.510 -0.190 0.000 1.146 642 N CA -0.406 52.545 53.050 -0.165 0.000 0.980 642 N CB 1.469 39.863 38.487 -0.155 0.000 1.124 642 N HN 0.115 nan 8.380 nan 0.000 0.458 643 L N 2.572 123.603 121.223 -0.319 0.000 2.404 643 L HA 0.428 4.802 4.340 0.056 0.000 0.272 643 L C -1.783 174.860 176.870 -0.378 0.000 0.980 643 L CA -0.669 54.030 54.840 -0.235 0.000 0.836 643 L CB 0.668 42.636 42.059 -0.151 0.000 1.238 643 L HN 0.408 nan 8.230 nan 0.000 0.408 644 Y N 5.832 126.010 120.300 -0.203 0.000 2.341 644 Y HA 0.591 5.167 4.550 0.042 0.000 0.340 644 Y C -0.021 175.779 175.900 -0.168 0.000 0.997 644 Y CA -0.422 57.515 58.100 -0.271 0.000 1.149 644 Y CB 1.131 39.159 38.460 -0.719 0.000 1.171 644 Y HN 0.397 nan 8.280 nan 0.000 0.494 645 I N 4.306 124.959 120.570 0.139 0.000 2.382 645 I HA 0.367 4.570 4.170 0.056 0.000 0.285 645 I C -0.164 176.093 176.117 0.233 0.000 1.007 645 I CA -0.772 60.589 61.300 0.101 0.000 1.142 645 I CB 1.408 39.405 38.000 -0.006 0.000 1.289 645 I HN 0.462 nan 8.210 nan 0.000 0.453 646 R N 6.021 126.683 120.500 0.271 0.000 2.248 646 R HA 0.363 4.737 4.340 0.056 0.000 0.337 646 R C -1.147 175.202 176.300 0.081 0.000 1.106 646 R CA -0.436 55.821 56.100 0.261 0.000 0.959 646 R CB 0.272 30.704 30.300 0.220 0.000 1.075 646 R HN 0.343 nan 8.270 nan 0.000 0.480 647 F N 2.681 122.719 119.950 0.147 0.000 2.438 647 F HA 0.178 4.735 4.527 0.049 0.000 0.356 647 F C 0.717 176.535 175.800 0.031 0.000 1.099 647 F CA 0.212 58.246 58.000 0.057 0.000 1.185 647 F CB 1.197 40.273 39.000 0.128 0.000 1.115 647 F HN 0.384 nan 8.300 nan 0.000 0.526 648 Q N 2.618 122.475 119.800 0.094 0.000 2.365 648 Q HA 0.671 5.045 4.340 0.056 0.000 0.269 648 Q C -1.046 174.969 176.000 0.026 0.000 1.061 648 Q CA -0.599 55.250 55.803 0.077 0.000 0.816 648 Q CB 2.069 30.835 28.738 0.048 0.000 1.325 648 Q HN 0.723 nan 8.270 nan 0.000 0.446 649 S N 2.519 118.278 115.700 0.099 0.000 2.578 649 S HA 0.497 5.001 4.470 0.056 0.000 0.272 649 S C -1.461 173.224 174.600 0.142 0.000 1.145 649 S CA -0.845 57.431 58.200 0.127 0.000 0.835 649 S CB 1.208 64.550 63.200 0.237 0.000 1.104 649 S HN 0.737 nan 8.310 nan 0.000 0.458 650 R N 0.996 121.573 120.500 0.128 0.000 2.637 650 R HA 0.516 4.889 4.340 0.056 0.000 0.269 650 R C 0.375 176.747 176.300 0.121 0.000 1.089 650 R CA 0.283 56.438 56.100 0.090 0.000 1.177 650 R CB 0.736 31.073 30.300 0.062 0.000 1.091 650 R HN 0.799 nan 8.270 nan 0.000 0.540 651 S N -0.557 115.165 115.700 0.037 0.000 2.901 651 S HA 0.271 4.775 4.470 0.056 0.000 0.248 651 S C 0.776 175.262 174.600 -0.191 0.000 1.021 651 S CA -0.218 58.006 58.200 0.041 0.000 1.090 651 S CB 0.667 63.902 63.200 0.058 0.000 1.039 651 S HN 1.065 nan 8.310 nan 0.000 0.514 652 G N 3.056 111.540 108.800 -0.526 0.000 2.591 652 G HA2 -0.335 3.659 3.960 0.056 0.000 0.298 652 G HA3 -0.335 3.659 3.960 0.056 0.000 0.298 652 G C 0.169 174.808 174.900 -0.435 0.000 1.195 652 G CA 0.804 45.311 45.100 -0.989 0.000 0.989 652 G HN 0.489 nan 8.290 nan 0.000 0.551 653 D N 1.899 122.093 120.400 -0.344 0.000 2.349 653 D HA 0.411 5.084 4.640 0.056 0.000 0.214 653 D C 1.412 177.644 176.300 -0.114 0.000 1.063 653 D CA 0.749 54.643 54.000 -0.176 0.000 0.847 653 D CB 0.237 40.959 40.800 -0.131 0.000 0.933 653 D HN 0.752 nan 8.370 nan 0.000 0.513 654 A N 1.270 124.030 122.820 -0.100 0.000 2.386 654 A HA 0.115 4.468 4.320 0.056 0.000 0.248 654 A C 1.400 178.960 177.584 -0.041 0.000 1.082 654 A CA -0.291 51.719 52.037 -0.045 0.000 0.789 654 A CB 0.797 19.797 19.000 0.001 0.000 1.025 654 A HN 0.006 nan 8.150 nan 0.000 0.490 655 M N 1.660 121.241 119.600 -0.032 0.000 2.149 655 M HA -0.055 4.459 4.480 0.056 0.000 0.261 655 M C 1.328 177.635 176.300 0.011 0.000 1.064 655 M CA 2.491 57.778 55.300 -0.021 0.000 1.102 655 M CB -0.771 31.812 32.600 -0.028 0.000 1.369 655 M HN 1.697 nan 8.290 nan 0.000 0.408 656 G N -0.289 108.525 108.800 0.022 0.000 2.131 656 G HA2 -0.217 3.777 3.960 0.056 0.000 0.201 656 G HA3 -0.217 3.777 3.960 0.056 0.000 0.201 656 G C 0.723 175.659 174.900 0.060 0.000 1.000 656 G CA 0.524 45.654 45.100 0.049 0.000 0.680 656 G HN 0.429 nan 8.290 nan 0.000 0.514 657 M N -0.247 119.381 119.600 0.047 0.000 2.193 657 M HA 0.005 4.518 4.480 0.056 0.000 0.265 657 M C 2.396 178.719 176.300 0.039 0.000 1.071 657 M CA 1.234 56.565 55.300 0.052 0.000 1.140 657 M CB -0.497 32.131 32.600 0.047 0.000 1.369 657 M HN 0.269 nan 8.290 nan 0.000 0.423 658 N N 0.444 119.159 118.700 0.025 0.000 2.166 658 N HA -0.147 4.626 4.740 0.056 0.000 0.186 658 N C 1.638 177.143 175.510 -0.009 0.000 1.019 658 N CA 1.126 54.181 53.050 0.009 0.000 0.856 658 N CB -0.320 38.171 38.487 0.007 0.000 0.993 658 N HN 0.301 nan 8.380 nan 0.000 0.426 659 M N 0.543 120.146 119.600 0.005 0.000 2.132 659 M HA -0.067 4.447 4.480 0.056 0.000 0.263 659 M C 1.506 177.770 176.300 -0.059 0.000 1.065 659 M CA 1.080 56.370 55.300 -0.017 0.000 1.122 659 M CB -0.180 32.443 32.600 0.039 0.000 1.365 659 M HN -0.012 nan 8.290 nan 0.000 0.411 660 I N -0.274 120.313 120.570 0.029 0.000 2.315 660 I HA -0.185 4.019 4.170 0.056 0.000 0.248 660 I C 2.290 178.406 176.117 -0.002 0.000 1.117 660 I CA 0.979 62.340 61.300 0.102 0.000 1.404 660 I CB -1.391 36.744 38.000 0.226 0.000 1.071 660 I HN 0.249 nan 8.210 nan 0.000 0.419 661 S N 0.514 116.206 115.700 -0.014 0.000 2.402 661 S HA -0.187 4.317 4.470 0.056 0.000 0.229 661 S C 2.019 176.550 174.600 -0.116 0.000 1.021 661 S CA 1.255 59.430 58.200 -0.041 0.000 0.974 661 S CB -0.065 63.129 63.200 -0.010 0.000 0.800 661 S HN 0.378 nan 8.310 nan 0.000 0.484 662 K N 0.826 121.138 120.400 -0.148 0.000 2.076 662 K HA 0.014 4.368 4.320 0.056 0.000 0.204 662 K C 2.195 178.617 176.600 -0.298 0.000 1.051 662 K CA 0.989 57.170 56.287 -0.176 0.000 0.949 662 K CB -0.463 31.952 32.500 -0.141 0.000 0.726 662 K HN 0.336 nan 8.250 nan 0.000 0.443 663 G N -0.438 108.045 108.800 -0.528 0.000 2.422 663 G HA2 -0.191 3.803 3.960 0.056 0.000 0.218 663 G HA3 -0.191 3.803 3.960 0.056 0.000 0.218 663 G C 1.358 175.858 174.900 -0.666 0.000 1.140 663 G CA 1.223 45.728 45.100 -0.991 0.000 0.775 663 G HN 0.293 nan 8.290 nan 0.000 0.545 664 T N 0.625 114.908 114.554 -0.452 0.000 2.812 664 T HA -0.025 4.359 4.350 0.056 0.000 0.264 664 T C 2.186 176.693 174.700 -0.322 0.000 1.042 664 T CA 1.363 63.145 62.100 -0.529 0.000 1.140 664 T CB -0.088 68.537 68.868 -0.405 0.000 0.870 664 T HN 0.440 nan 8.240 nan 0.000 0.445 665 E N 0.645 120.728 120.200 -0.196 0.000 2.077 665 E HA -0.134 4.250 4.350 0.056 0.000 0.193 665 E C 2.239 178.799 176.600 -0.066 0.000 0.989 665 E CA 1.020 57.359 56.400 -0.102 0.000 0.800 665 E CB -0.037 29.615 29.700 -0.080 0.000 0.746 665 E HN 0.223 nan 8.360 nan 0.000 0.452 666 K N 0.844 121.190 120.400 -0.091 0.000 2.057 666 K HA -0.066 4.288 4.320 0.056 0.000 0.206 666 K C 1.886 178.509 176.600 0.038 0.000 1.050 666 K CA 1.217 57.484 56.287 -0.034 0.000 0.935 666 K CB -0.195 32.265 32.500 -0.068 0.000 0.715 666 K HN 0.091 nan 8.250 nan 0.000 0.439 667 A N 0.549 123.396 122.820 0.044 0.000 1.933 667 A HA -0.102 4.252 4.320 0.056 0.000 0.218 667 A C 2.079 179.803 177.584 0.234 0.000 1.175 667 A CA 1.476 53.630 52.037 0.195 0.000 0.628 667 A CB -0.632 18.561 19.000 0.320 0.000 0.814 667 A HN 0.326 nan 8.150 nan 0.000 0.444 668 L N -1.147 120.167 121.223 0.151 0.000 2.313 668 L HA -0.051 4.322 4.340 0.056 0.000 0.214 668 L C 2.733 179.710 176.870 0.179 0.000 1.119 668 L CA 0.959 55.914 54.840 0.190 0.000 0.809 668 L CB -0.235 41.898 42.059 0.125 0.000 0.933 668 L HN 0.381 nan 8.230 nan 0.000 0.449 669 S N -0.065 115.717 115.700 0.137 0.000 2.371 669 S HA -0.169 4.334 4.470 0.056 0.000 0.224 669 S C 2.008 176.726 174.600 0.197 0.000 1.029 669 S CA 1.262 59.549 58.200 0.145 0.000 0.978 669 S CB 0.046 63.297 63.200 0.086 0.000 0.833 669 S HN 0.190 nan 8.310 nan 0.000 0.466 670 K N 1.419 121.940 120.400 0.202 0.000 2.057 670 K HA 0.036 4.389 4.320 0.056 0.000 0.207 670 K C 1.870 178.668 176.600 0.330 0.000 1.049 670 K CA 1.040 57.479 56.287 0.252 0.000 0.931 670 K CB -0.823 31.833 32.500 0.260 0.000 0.714 670 K HN 0.302 nan 8.250 nan 0.000 0.440 671 L N 0.834 122.250 121.223 0.321 0.000 2.083 671 L HA -0.148 4.226 4.340 0.056 0.000 0.209 671 L C 2.351 179.411 176.870 0.316 0.000 1.083 671 L CA 2.027 57.062 54.840 0.325 0.000 0.752 671 L CB -0.795 41.453 42.059 0.315 0.000 0.899 671 L HN 0.512 nan 8.230 nan 0.000 0.433 672 H N -0.569 118.610 119.070 0.182 0.000 2.457 672 H HA -0.123 4.467 4.556 0.057 0.000 0.294 672 H C 1.769 177.137 175.328 0.067 0.000 1.064 672 H CA 1.506 57.631 56.048 0.128 0.000 1.330 672 H CB 0.366 30.177 29.762 0.082 0.000 1.395 672 H HN 0.546 nan 8.280 nan 0.000 0.541 673 E N -0.210 119.943 120.200 -0.078 0.000 2.110 673 E HA -0.187 4.197 4.350 0.056 0.000 0.193 673 E C 1.641 178.012 176.600 -0.382 0.000 0.988 673 E CA 1.194 57.452 56.400 -0.237 0.000 0.804 673 E CB -0.054 29.567 29.700 -0.131 0.000 0.745 673 E HN 0.575 nan 8.360 nan 0.000 0.458 674 Y N -1.140 118.949 120.300 -0.352 0.000 2.420 674 Y HA 0.016 4.599 4.550 0.056 0.000 0.292 674 Y C 0.473 175.766 175.900 -1.010 0.000 1.119 674 Y CA 0.530 58.208 58.100 -0.705 0.000 1.229 674 Y CB 0.431 38.294 38.460 -0.996 0.000 1.026 674 Y HN -0.095 nan 8.280 nan 0.000 0.554 675 F N -0.311 119.532 119.950 -0.178 0.000 2.686 675 F HA 0.351 4.914 4.527 0.060 0.000 0.365 675 F C -2.086 173.618 175.800 -0.160 0.000 1.196 675 F CA -2.401 55.505 58.000 -0.155 0.000 1.198 675 F CB 1.143 40.070 39.000 -0.123 0.000 1.454 675 F HN -0.160 nan 8.300 nan 0.000 0.539 676 P HA -0.145 nan 4.420 nan 0.000 0.219 676 P C 0.828 178.219 177.300 0.151 0.000 1.146 676 P CA 1.339 64.285 63.100 -0.257 0.000 0.808 676 P CB 0.310 31.893 31.700 -0.195 0.000 0.779 677 E N -1.621 118.658 120.200 0.133 0.000 2.465 677 E HA 0.101 4.485 4.350 0.056 0.000 0.191 677 E C 0.760 177.439 176.600 0.131 0.000 1.053 677 E CA -0.189 56.287 56.400 0.128 0.000 0.869 677 E CB -0.527 29.219 29.700 0.076 0.000 0.977 677 E HN 0.258 nan 8.360 nan 0.000 0.483 678 M N 1.653 121.368 119.600 0.192 0.000 2.219 678 M HA 0.009 4.523 4.480 0.056 0.000 0.353 678 M C -0.322 176.029 176.300 0.085 0.000 1.304 678 M CA 0.231 55.606 55.300 0.127 0.000 1.115 678 M CB 0.590 33.280 32.600 0.150 0.000 1.664 678 M HN -0.067 nan 8.290 nan 0.000 0.459 679 Q N 5.717 125.528 119.800 0.019 0.000 2.325 679 Q HA 0.389 4.763 4.340 0.056 0.000 0.262 679 Q C -1.467 174.517 176.000 -0.026 0.000 0.968 679 Q CA -0.565 55.228 55.803 -0.017 0.000 0.877 679 Q CB 1.011 29.738 28.738 -0.018 0.000 1.253 679 Q HN 0.838 nan 8.270 nan 0.000 0.448 680 I N 5.760 126.308 120.570 -0.036 0.000 2.329 680 I HA -0.056 4.148 4.170 0.056 0.000 0.295 680 I C 0.933 177.035 176.117 -0.025 0.000 1.109 680 I CA -0.216 61.070 61.300 -0.023 0.000 1.297 680 I CB 0.618 38.608 38.000 -0.018 0.000 1.433 680 I HN 0.748 nan 8.210 nan 0.000 0.509 681 L N 7.362 128.568 121.223 -0.029 0.000 2.068 681 L HA 0.279 4.653 4.340 0.056 0.000 0.204 681 L C 0.832 177.700 176.870 -0.003 0.000 1.076 681 L CA 1.304 56.131 54.840 -0.023 0.000 0.753 681 L CB -0.052 41.983 42.059 -0.039 0.000 0.910 681 L HN 0.654 nan 8.230 nan 0.000 0.439 682 A N -2.697 120.126 122.820 0.006 0.000 2.566 682 A HA 0.500 4.853 4.320 0.056 0.000 0.297 682 A C 0.424 178.036 177.584 0.047 0.000 1.059 682 A CA -0.125 51.929 52.037 0.029 0.000 0.691 682 A CB 0.765 19.793 19.000 0.047 0.000 1.282 682 A HN -0.135 nan 8.150 nan 0.000 0.401 683 V N 0.787 120.728 119.914 0.046 0.000 2.809 683 V HA 0.017 4.171 4.120 0.056 0.000 0.256 683 V C 1.256 177.406 176.094 0.094 0.000 1.080 683 V CA 2.197 64.531 62.300 0.055 0.000 1.102 683 V CB 0.152 31.992 31.823 0.028 0.000 0.705 683 V HN 0.843 nan 8.190 nan 0.000 0.475 684 S N 0.105 115.864 115.700 0.099 0.000 2.596 684 S HA 0.587 5.091 4.470 0.056 0.000 0.318 684 S C 0.589 175.280 174.600 0.152 0.000 1.097 684 S CA -0.083 58.198 58.200 0.135 0.000 1.080 684 S CB 1.336 64.603 63.200 0.112 0.000 0.991 684 S HN 0.366 nan 8.310 nan 0.000 0.471 685 G N 3.086 112.018 108.800 0.220 0.000 3.609 685 G HA2 0.207 4.201 3.960 0.056 0.000 0.280 685 G HA3 0.207 4.201 3.960 0.056 0.000 0.280 685 G C 0.437 175.523 174.900 0.311 0.000 1.155 685 G CA -0.548 44.726 45.100 0.289 0.000 0.876 685 G HN 0.819 nan 8.290 nan 0.000 0.535 686 N N -1.600 117.234 118.700 0.224 0.000 2.828 686 N HA -0.228 4.545 4.740 0.056 0.000 0.248 686 N C 0.358 175.985 175.510 0.195 0.000 1.044 686 N CA 0.798 53.948 53.050 0.167 0.000 0.851 686 N CB -1.560 36.996 38.487 0.116 0.000 1.136 686 N HN 0.516 nan 8.380 nan 0.000 0.572 687 Y N -0.072 120.292 120.300 0.107 0.000 2.468 687 Y HA 0.220 4.789 4.550 0.033 0.000 0.268 687 Y C 1.718 177.670 175.900 0.086 0.000 1.177 687 Y CA 0.002 58.147 58.100 0.074 0.000 1.265 687 Y CB -0.025 38.526 38.460 0.152 0.000 1.103 687 Y HN 0.369 nan 8.280 nan 0.000 0.522 688 C N -1.111 118.252 119.300 0.105 0.000 2.473 688 C HA 0.000 4.494 4.460 0.056 0.000 0.279 688 C C 1.115 176.090 174.990 -0.025 0.000 1.250 688 C CA 0.810 59.868 59.018 0.067 0.000 1.713 688 C CB -1.099 26.706 27.740 0.108 0.000 2.066 688 C HN 0.306 nan 8.230 nan 0.000 0.474 689 T N 1.085 115.624 114.554 -0.025 0.000 2.797 689 T HA 0.379 4.763 4.350 0.056 0.000 0.279 689 T C -1.082 173.639 174.700 0.034 0.000 0.991 689 T CA 0.079 62.188 62.100 0.015 0.000 0.979 689 T CB 1.379 70.243 68.868 -0.005 0.000 0.943 689 T HN 0.281 nan 8.240 nan 0.000 0.444 690 D N 2.318 122.750 120.400 0.053 0.000 2.274 690 D HA 0.278 4.951 4.640 0.056 0.000 0.239 690 D C 0.179 176.507 176.300 0.047 0.000 1.104 690 D CA -0.345 53.688 54.000 0.054 0.000 0.840 690 D CB 0.445 41.283 40.800 0.064 0.000 1.100 690 D HN 0.495 nan 8.370 nan 0.000 0.477 691 K N 0.931 121.357 120.400 0.043 0.000 3.160 691 K HA -0.236 4.118 4.320 0.056 0.000 0.280 691 K C -0.591 176.024 176.600 0.024 0.000 1.154 691 K CA 0.755 57.064 56.287 0.036 0.000 0.822 691 K CB -0.930 31.594 32.500 0.041 0.000 1.239 691 K HN 0.354 nan 8.250 nan 0.000 0.489 692 K N -0.045 120.367 120.400 0.020 0.000 2.477 692 K HA 0.383 4.737 4.320 0.056 0.000 0.255 692 K C -2.700 173.899 176.600 -0.002 0.000 0.952 692 K CA -1.963 54.329 56.287 0.008 0.000 0.826 692 K CB 1.470 33.978 32.500 0.013 0.000 1.331 692 K HN -0.229 nan 8.250 nan 0.000 0.437 693 P HA 0.298 nan 4.420 nan 0.000 0.268 693 P C -1.377 175.909 177.300 -0.023 0.000 1.204 693 P CA -0.352 62.729 63.100 -0.031 0.000 0.768 693 P CB 0.989 32.658 31.700 -0.051 0.000 0.842 694 A N 1.912 124.721 122.820 -0.019 0.000 2.560 694 A HA 0.527 4.881 4.320 0.056 0.000 0.300 694 A C 0.668 178.258 177.584 0.010 0.000 1.062 694 A CA -0.074 51.955 52.037 -0.014 0.000 0.767 694 A CB 0.647 19.635 19.000 -0.020 0.000 1.288 694 A HN 0.383 nan 8.150 nan 0.000 0.396 695 A N 1.671 124.500 122.820 0.014 0.000 2.067 695 A HA 0.025 4.379 4.320 0.056 0.000 0.219 695 A C 1.713 179.349 177.584 0.086 0.000 1.158 695 A CA 1.717 53.800 52.037 0.077 0.000 0.661 695 A CB -0.493 18.543 19.000 0.061 0.000 0.801 695 A HN 1.361 nan 8.150 nan 0.000 0.452 696 I N -0.259 120.297 120.570 -0.025 0.000 2.394 696 I HA -0.234 3.970 4.170 0.056 0.000 0.251 696 I C 1.725 177.796 176.117 -0.077 0.000 1.136 696 I CA 1.341 62.569 61.300 -0.118 0.000 1.425 696 I CB -0.130 37.687 38.000 -0.305 0.000 1.079 696 I HN 0.261 nan 8.210 nan 0.000 0.425 697 N N 0.469 119.164 118.700 -0.010 0.000 2.188 697 N HA -0.245 4.529 4.740 0.056 0.000 0.184 697 N C 1.479 177.052 175.510 0.105 0.000 1.018 697 N CA 1.399 54.467 53.050 0.031 0.000 0.858 697 N CB -0.624 37.895 38.487 0.055 0.000 0.989 697 N HN 0.607 nan 8.380 nan 0.000 0.426 698 W N 1.363 122.636 121.300 -0.046 0.000 2.388 698 W HA -0.036 4.656 4.660 0.053 0.000 0.294 698 W C 1.334 177.834 176.519 -0.032 0.000 1.212 698 W CA 0.793 58.124 57.345 -0.023 0.000 1.271 698 W CB -0.011 29.449 29.460 0.000 0.000 1.126 698 W HN -0.002 nan 8.180 nan 0.000 0.535 699 I N 0.128 120.679 120.570 -0.031 0.000 2.628 699 I HA -0.158 4.045 4.170 0.056 0.000 0.255 699 I C 2.248 178.272 176.117 -0.154 0.000 1.119 699 I CA 0.849 62.064 61.300 -0.142 0.000 1.448 699 I CB -0.389 37.585 38.000 -0.043 0.000 1.133 699 I HN -0.236 nan 8.210 nan 0.000 0.438 700 E N 0.988 121.112 120.200 -0.127 0.000 2.276 700 E HA 0.204 4.588 4.350 0.056 0.000 0.193 700 E C 1.012 177.551 176.600 -0.101 0.000 0.983 700 E CA 0.721 57.045 56.400 -0.127 0.000 0.861 700 E CB 0.173 29.775 29.700 -0.164 0.000 0.817 700 E HN 0.395 nan 8.360 nan 0.000 0.485 701 G N 1.502 110.249 108.800 -0.088 0.000 2.699 701 G HA2 -0.201 3.793 3.960 0.056 0.000 0.686 701 G HA3 -0.201 3.793 3.960 0.056 0.000 0.686 701 G C -0.603 174.279 174.900 -0.031 0.000 1.301 701 G CA -0.180 44.885 45.100 -0.060 0.000 0.816 701 G HN 0.199 nan 8.290 nan 0.000 0.595 702 R N 0.542 121.039 120.500 -0.006 0.000 2.560 702 R HA 0.583 4.957 4.340 0.056 0.000 0.267 702 R C 0.956 177.272 176.300 0.026 0.000 1.150 702 R CA 0.848 56.956 56.100 0.013 0.000 0.997 702 R CB 0.941 31.254 30.300 0.021 0.000 1.250 702 R HN 2.832 nan 8.270 nan 0.000 0.433 703 G N 3.310 112.128 108.800 0.029 0.000 2.556 703 G HA2 -0.343 3.651 3.960 0.056 0.000 0.283 703 G HA3 -0.343 3.651 3.960 0.056 0.000 0.283 703 G C -0.972 173.935 174.900 0.012 0.000 1.177 703 G CA 0.240 45.356 45.100 0.026 0.000 0.978 703 G HN 0.502 nan 8.290 nan 0.000 0.554 704 K N 1.262 121.669 120.400 0.011 0.000 2.262 704 K HA 0.590 4.943 4.320 0.056 0.000 0.282 704 K C -0.152 176.446 176.600 -0.004 0.000 1.066 704 K CA 0.120 56.407 56.287 -0.001 0.000 0.901 704 K CB 1.374 33.871 32.500 -0.004 0.000 1.089 704 K HN 0.480 nan 8.250 nan 0.000 0.476 705 S N 1.832 117.520 115.700 -0.020 0.000 2.513 705 S HA 0.481 4.985 4.470 0.056 0.000 0.276 705 S C -0.482 174.098 174.600 -0.034 0.000 1.254 705 S CA -0.846 57.332 58.200 -0.036 0.000 1.053 705 S CB 0.875 64.038 63.200 -0.061 0.000 0.958 705 S HN 0.261 nan 8.310 nan 0.000 0.491 706 V N 2.933 122.827 119.914 -0.033 0.000 3.012 706 V HA 0.627 4.780 4.120 0.056 0.000 0.307 706 V C -0.715 175.363 176.094 -0.028 0.000 1.166 706 V CA -0.773 61.511 62.300 -0.027 0.000 0.974 706 V CB 2.071 33.882 31.823 -0.020 0.000 1.040 706 V HN 0.611 nan 8.190 nan 0.000 0.428 707 V N 2.988 122.889 119.914 -0.022 0.000 2.789 707 V HA 0.790 4.943 4.120 0.056 0.000 0.311 707 V C -0.941 175.147 176.094 -0.010 0.000 1.073 707 V CA -0.196 62.095 62.300 -0.016 0.000 0.921 707 V CB 1.876 33.693 31.823 -0.010 0.000 1.009 707 V HN 1.148 nan 8.190 nan 0.000 0.426 708 C N 5.796 125.086 119.300 -0.016 0.000 2.802 708 C HA 0.931 5.424 4.460 0.056 0.000 0.307 708 C C -0.817 174.148 174.990 -0.041 0.000 1.222 708 C CA -0.128 58.877 59.018 -0.020 0.000 1.580 708 C CB 1.485 29.208 27.740 -0.028 0.000 2.119 708 C HN 1.087 nan 8.230 nan 0.000 0.479 709 E N 2.896 123.073 120.200 -0.039 0.000 2.433 709 E HA 0.820 5.204 4.350 0.056 0.000 0.278 709 E C -1.401 175.153 176.600 -0.077 0.000 0.976 709 E CA -0.758 55.579 56.400 -0.105 0.000 0.793 709 E CB 1.911 31.613 29.700 0.002 0.000 1.311 709 E HN 1.039 nan 8.360 nan 0.000 0.460 710 A N 0.820 123.548 122.820 -0.152 0.000 2.612 710 A HA 0.596 4.949 4.320 0.056 0.000 0.293 710 A C -1.608 175.960 177.584 -0.027 0.000 1.075 710 A CA -0.698 51.310 52.037 -0.049 0.000 0.680 710 A CB 1.932 20.907 19.000 -0.042 0.000 1.279 710 A HN 0.343 nan 8.150 nan 0.000 0.411 711 V N 2.273 122.221 119.914 0.056 0.000 2.448 711 V HA 0.452 4.606 4.120 0.056 0.000 0.295 711 V C -0.829 175.293 176.094 0.046 0.000 1.025 711 V CA -0.452 61.902 62.300 0.089 0.000 0.859 711 V CB 1.449 33.350 31.823 0.130 0.000 0.988 711 V HN 0.637 nan 8.190 nan 0.000 0.431 712 I N 6.573 127.165 120.570 0.037 0.000 2.354 712 I HA 0.407 4.611 4.170 0.056 0.000 0.286 712 I C -2.432 173.703 176.117 0.030 0.000 1.007 712 I CA -2.736 58.578 61.300 0.025 0.000 1.167 712 I CB 1.337 39.345 38.000 0.013 0.000 1.320 712 I HN 0.345 nan 8.210 nan 0.000 0.458 713 P HA 0.070 nan 4.420 nan 0.000 0.268 713 P C 0.812 178.125 177.300 0.021 0.000 1.208 713 P CA 0.054 63.169 63.100 0.025 0.000 0.777 713 P CB 0.931 32.643 31.700 0.021 0.000 0.875 714 A N 3.448 126.280 122.820 0.021 0.000 1.917 714 A HA -0.266 4.088 4.320 0.056 0.000 0.219 714 A C 2.098 179.691 177.584 0.014 0.000 1.182 714 A CA 1.826 53.874 52.037 0.018 0.000 0.633 714 A CB -1.172 17.838 19.000 0.016 0.000 0.819 714 A HN 0.584 nan 8.150 nan 0.000 0.448 715 K N -0.426 119.982 120.400 0.013 0.000 2.074 715 K HA -0.143 4.211 4.320 0.056 0.000 0.209 715 K C 1.813 178.420 176.600 0.011 0.000 1.048 715 K CA 1.877 58.171 56.287 0.011 0.000 0.926 715 K CB -0.275 32.231 32.500 0.010 0.000 0.713 715 K HN 0.298 nan 8.250 nan 0.000 0.444 716 V N 0.576 120.497 119.914 0.012 0.000 2.453 716 V HA -0.176 3.978 4.120 0.056 0.000 0.247 716 V C 2.251 178.352 176.094 0.012 0.000 1.048 716 V CA 1.204 63.511 62.300 0.012 0.000 1.049 716 V CB 0.053 31.884 31.823 0.013 0.000 0.672 716 V HN 0.133 nan 8.190 nan 0.000 0.457 717 V N -0.085 119.837 119.914 0.013 0.000 2.490 717 V HA -0.235 3.919 4.120 0.056 0.000 0.250 717 V C 2.556 178.657 176.094 0.011 0.000 1.061 717 V CA 1.893 64.201 62.300 0.013 0.000 1.064 717 V CB -0.807 31.025 31.823 0.015 0.000 0.670 717 V HN 0.464 nan 8.190 nan 0.000 0.461 718 R N -0.101 120.405 120.500 0.011 0.000 2.057 718 R HA -0.097 4.276 4.340 0.056 0.000 0.229 718 R C 2.392 178.696 176.300 0.007 0.000 1.136 718 R CA 1.648 57.753 56.100 0.009 0.000 0.952 718 R CB -0.218 30.087 30.300 0.009 0.000 0.848 718 R HN 0.598 nan 8.270 nan 0.000 0.430 719 E N -0.113 120.091 120.200 0.007 0.000 2.076 719 E HA -0.092 4.292 4.350 0.056 0.000 0.190 719 E C 2.004 178.607 176.600 0.006 0.000 0.979 719 E CA 1.063 57.466 56.400 0.006 0.000 0.807 719 E CB 0.214 29.918 29.700 0.006 0.000 0.761 719 E HN 0.078 nan 8.360 nan 0.000 0.454 720 V N 0.910 120.829 119.914 0.007 0.000 2.500 720 V HA -0.092 4.062 4.120 0.056 0.000 0.243 720 V C 1.950 178.048 176.094 0.008 0.000 1.039 720 V CA 1.116 63.420 62.300 0.007 0.000 1.053 720 V CB -0.094 31.734 31.823 0.009 0.000 0.695 720 V HN 0.213 nan 8.190 nan 0.000 0.463 721 L N -0.532 120.696 121.223 0.009 0.000 2.616 721 L HA 0.246 4.619 4.340 0.056 0.000 0.229 721 L C 0.703 177.578 176.870 0.008 0.000 1.110 721 L CA -0.043 54.803 54.840 0.009 0.000 0.884 721 L CB 0.075 42.141 42.059 0.011 0.000 1.115 721 L HN 0.216 nan 8.230 nan 0.000 0.481 722 K N 0.294 120.698 120.400 0.007 0.000 3.129 722 K HA -0.176 4.177 4.320 0.056 0.000 0.273 722 K C 0.165 176.770 176.600 0.008 0.000 1.123 722 K CA 0.990 57.281 56.287 0.006 0.000 0.800 722 K CB -2.356 30.146 32.500 0.003 0.000 1.238 722 K HN 0.452 nan 8.250 nan 0.000 0.492 723 T N -1.359 113.200 114.554 0.009 0.000 2.645 723 T HA 0.543 4.926 4.350 0.056 0.000 0.300 723 T C -1.072 173.635 174.700 0.012 0.000 1.210 723 T CA 0.248 62.355 62.100 0.011 0.000 1.034 723 T CB 1.696 70.571 68.868 0.012 0.000 1.537 723 T HN 0.247 nan 8.240 nan 0.000 0.492 724 T N -1.109 113.453 114.554 0.013 0.000 2.950 724 T HA 0.480 4.864 4.350 0.056 0.000 0.288 724 T C 1.077 175.787 174.700 0.017 0.000 1.035 724 T CA -0.299 61.809 62.100 0.014 0.000 1.028 724 T CB 1.045 69.921 68.868 0.013 0.000 1.109 724 T HN 0.443 nan 8.240 nan 0.000 0.514 725 T N 0.161 114.726 114.554 0.019 0.000 2.867 725 T HA -0.055 4.329 4.350 0.056 0.000 0.268 725 T C 1.675 176.389 174.700 0.024 0.000 1.057 725 T CA 1.523 63.637 62.100 0.023 0.000 1.136 725 T CB -0.330 68.555 68.868 0.028 0.000 0.874 725 T HN 0.832 nan 8.240 nan 0.000 0.466 726 E N 0.852 121.065 120.200 0.021 0.000 2.077 726 E HA -0.113 4.270 4.350 0.056 0.000 0.193 726 E C 2.370 178.981 176.600 0.018 0.000 0.989 726 E CA 1.014 57.425 56.400 0.019 0.000 0.800 726 E CB -0.176 29.534 29.700 0.016 0.000 0.746 726 E HN 0.468 nan 8.360 nan 0.000 0.452 727 A N 1.099 123.929 122.820 0.016 0.000 1.902 727 A HA -0.173 4.181 4.320 0.056 0.000 0.217 727 A C 2.223 179.817 177.584 0.017 0.000 1.181 727 A CA 1.530 53.576 52.037 0.015 0.000 0.623 727 A CB -0.400 18.609 19.000 0.014 0.000 0.818 727 A HN 0.286 nan 8.150 nan 0.000 0.443 728 M N -0.685 118.927 119.600 0.018 0.000 2.086 728 M HA -0.078 4.435 4.480 0.056 0.000 0.261 728 M C 2.208 178.521 176.300 0.023 0.000 1.067 728 M CA 1.457 56.769 55.300 0.020 0.000 1.116 728 M CB -0.959 31.653 32.600 0.019 0.000 1.348 728 M HN 0.409 nan 8.290 nan 0.000 0.407 729 I N -0.163 120.422 120.570 0.025 0.000 2.315 729 I HA -0.264 3.940 4.170 0.056 0.000 0.248 729 I C 2.474 178.607 176.117 0.026 0.000 1.117 729 I CA 1.133 62.451 61.300 0.029 0.000 1.404 729 I CB -0.384 37.636 38.000 0.033 0.000 1.071 729 I HN 0.389 nan 8.210 nan 0.000 0.419 730 E N 0.678 120.891 120.200 0.022 0.000 2.051 730 E HA -0.200 4.184 4.350 0.056 0.000 0.192 730 E C 2.286 178.898 176.600 0.019 0.000 0.991 730 E CA 1.558 57.969 56.400 0.019 0.000 0.799 730 E CB 0.175 29.884 29.700 0.015 0.000 0.748 730 E HN 0.276 nan 8.360 nan 0.000 0.449 731 V N 1.111 121.036 119.914 0.019 0.000 2.379 731 V HA -0.206 3.948 4.120 0.056 0.000 0.245 731 V C 2.140 178.249 176.094 0.025 0.000 1.044 731 V CA 1.886 64.197 62.300 0.018 0.000 1.036 731 V CB -0.718 31.114 31.823 0.016 0.000 0.664 731 V HN 0.308 nan 8.190 nan 0.000 0.453 732 N N 0.264 118.981 118.700 0.029 0.000 2.166 732 N HA -0.105 4.669 4.740 0.056 0.000 0.186 732 N C 1.621 177.157 175.510 0.044 0.000 1.019 732 N CA 1.416 54.488 53.050 0.037 0.000 0.856 732 N CB -0.191 38.318 38.487 0.036 0.000 0.993 732 N HN 0.479 nan 8.380 nan 0.000 0.426 733 I N 0.060 120.652 120.570 0.037 0.000 2.233 733 I HA -0.171 4.033 4.170 0.056 0.000 0.243 733 I C 1.366 177.507 176.117 0.039 0.000 1.093 733 I CA 0.880 62.203 61.300 0.038 0.000 1.380 733 I CB -0.181 37.837 38.000 0.030 0.000 1.067 733 I HN 0.236 nan 8.210 nan 0.000 0.413 734 N N 0.250 118.969 118.700 0.031 0.000 2.373 734 N HA -0.061 4.713 4.740 0.056 0.000 0.181 734 N C 1.574 177.098 175.510 0.025 0.000 1.082 734 N CA 0.447 53.512 53.050 0.026 0.000 0.885 734 N CB 0.518 39.015 38.487 0.017 0.000 0.977 734 N HN 0.437 nan 8.380 nan 0.000 0.462 735 K N 1.017 121.434 120.400 0.028 0.000 2.218 735 K HA 0.119 4.472 4.320 0.056 0.000 0.214 735 K C 1.057 177.679 176.600 0.036 0.000 1.033 735 K CA 0.264 56.564 56.287 0.021 0.000 0.949 735 K CB 0.168 32.677 32.500 0.015 0.000 0.993 735 K HN -0.172 nan 8.250 nan 0.000 0.464 736 N N 1.006 119.739 118.700 0.055 0.000 2.396 736 N HA -0.029 4.745 4.740 0.056 0.000 0.180 736 N C 1.685 177.301 175.510 0.177 0.000 1.028 736 N CA 0.837 53.940 53.050 0.089 0.000 0.893 736 N CB 0.146 38.688 38.487 0.091 0.000 0.967 736 N HN 0.263 nan 8.380 nan 0.000 0.440 737 L N -1.036 120.278 121.223 0.152 0.000 2.453 737 L HA 0.146 4.520 4.340 0.056 0.000 0.190 737 L C 1.921 178.891 176.870 0.167 0.000 1.093 737 L CA 0.303 55.260 54.840 0.194 0.000 0.834 737 L CB -0.348 41.764 42.059 0.088 0.000 1.090 737 L HN -0.141 nan 8.230 nan 0.000 0.489 738 V N 0.332 120.301 119.914 0.091 0.000 2.407 738 V HA -0.058 4.095 4.120 0.056 0.000 0.245 738 V C 2.568 178.690 176.094 0.047 0.000 1.041 738 V CA 1.844 64.182 62.300 0.064 0.000 1.040 738 V CB -1.038 30.808 31.823 0.039 0.000 0.671 738 V HN 0.534 nan 8.190 nan 0.000 0.455 739 G N -0.411 108.409 108.800 0.033 0.000 2.421 739 G HA2 -0.231 3.762 3.960 0.056 0.000 0.216 739 G HA3 -0.231 3.762 3.960 0.056 0.000 0.216 739 G C 1.862 176.750 174.900 -0.019 0.000 1.171 739 G CA 1.189 46.292 45.100 0.004 0.000 0.775 739 G HN 0.480 nan 8.290 nan 0.000 0.543 740 S N 0.885 116.570 115.700 -0.025 0.000 2.382 740 S HA -0.008 4.496 4.470 0.056 0.000 0.228 740 S C 2.743 177.275 174.600 -0.113 0.000 1.027 740 S CA 1.191 59.308 58.200 -0.138 0.000 0.991 740 S CB -0.299 62.734 63.200 -0.279 0.000 0.823 740 S HN 0.590 nan 8.310 nan 0.000 0.469 741 A N 1.528 124.374 122.820 0.043 0.000 1.898 741 A HA -0.052 4.302 4.320 0.056 0.000 0.216 741 A C 2.014 179.607 177.584 0.015 0.000 1.181 741 A CA 1.348 53.434 52.037 0.081 0.000 0.620 741 A CB -0.492 18.586 19.000 0.130 0.000 0.819 741 A HN 0.366 nan 8.150 nan 0.000 0.442 742 M N -0.131 119.472 119.600 0.004 0.000 2.279 742 M HA -0.020 4.494 4.480 0.056 0.000 0.264 742 M C 2.206 178.488 176.300 -0.029 0.000 1.062 742 M CA 1.078 56.373 55.300 -0.009 0.000 1.099 742 M CB -1.541 31.055 32.600 -0.007 0.000 1.394 742 M HN 0.468 nan 8.290 nan 0.000 0.426 743 A N -0.780 122.009 122.820 -0.051 0.000 2.169 743 A HA 0.418 4.771 4.320 0.056 0.000 0.212 743 A C 1.553 179.088 177.584 -0.083 0.000 1.153 743 A CA 0.847 52.841 52.037 -0.071 0.000 0.756 743 A CB -0.748 18.195 19.000 -0.095 0.000 0.813 743 A HN 0.635 nan 8.150 nan 0.000 0.471 744 G N -0.196 108.557 108.800 -0.080 0.000 2.291 744 G HA2 -0.156 3.837 3.960 0.056 0.000 0.271 744 G HA3 -0.156 3.837 3.960 0.056 0.000 0.271 744 G C 0.155 174.973 174.900 -0.137 0.000 1.099 744 G CA 0.520 45.573 45.100 -0.079 0.000 0.919 744 G HN 1.045 nan 8.290 nan 0.000 0.496 745 S N -0.385 115.179 115.700 -0.226 0.000 2.537 745 S HA 0.707 5.211 4.470 0.056 0.000 0.275 745 S C 0.608 174.965 174.600 -0.406 0.000 1.272 745 S CA -0.785 57.188 58.200 -0.378 0.000 1.050 745 S CB 0.326 63.166 63.200 -0.601 0.000 0.961 745 S HN 0.406 nan 8.310 nan 0.000 0.496 746 I N 4.428 124.768 120.570 -0.383 0.000 2.354 746 I HA 0.363 4.567 4.170 0.056 0.000 0.286 746 I C 1.354 177.064 176.117 -0.679 0.000 1.007 746 I CA 0.102 61.151 61.300 -0.418 0.000 1.167 746 I CB 0.307 38.160 38.000 -0.246 0.000 1.320 746 I HN 1.026 nan 8.210 nan 0.000 0.458 747 G N 4.950 113.054 108.800 -1.159 0.000 2.205 747 G HA2 -0.232 3.762 3.960 0.056 0.000 0.261 747 G HA3 -0.232 3.762 3.960 0.056 0.000 0.261 747 G C 0.830 175.267 174.900 -0.772 0.000 0.980 747 G CA 0.123 44.275 45.100 -1.581 0.000 0.632 747 G HN 0.902 nan 8.290 nan 0.000 0.533 748 G N -0.198 108.171 108.800 -0.718 0.000 4.084 748 G HA2 0.484 4.477 3.960 0.056 0.000 0.293 748 G HA3 0.484 4.477 3.960 0.056 0.000 0.293 748 G C 0.074 174.671 174.900 -0.505 0.000 1.303 748 G CA -0.453 44.358 45.100 -0.480 0.000 1.289 748 G HN 0.408 nan 8.290 nan 0.000 0.609 749 Y N 1.524 121.733 120.300 -0.152 0.000 2.880 749 Y HA 0.251 4.835 4.550 0.056 0.000 0.386 749 Y C 0.650 176.548 175.900 -0.004 0.000 1.172 749 Y CA -0.907 57.161 58.100 -0.054 0.000 1.770 749 Y CB -0.341 38.117 38.460 -0.004 0.000 1.809 749 Y HN 0.563 nan 8.280 nan 0.000 0.472 750 N N -2.005 116.724 118.700 0.048 0.000 2.825 750 N HA 0.629 5.403 4.740 0.056 0.000 0.253 750 N C 0.082 175.612 175.510 0.033 0.000 1.426 750 N CA -0.527 52.554 53.050 0.052 0.000 0.851 750 N CB 0.805 39.316 38.487 0.039 0.000 1.470 750 N HN -0.035 nan 8.380 nan 0.000 0.517 751 A N 0.051 122.914 122.820 0.072 0.000 1.843 751 A HA 0.022 4.376 4.320 0.056 0.000 0.213 751 A C 0.852 178.537 177.584 0.168 0.000 1.202 751 A CA 1.829 53.930 52.037 0.108 0.000 0.607 751 A CB -1.029 18.065 19.000 0.156 0.000 0.847 751 A HN 1.022 nan 8.150 nan 0.000 0.445 752 H N -4.955 114.101 119.070 -0.025 0.000 3.237 752 H HA 0.657 5.246 4.556 0.056 0.000 0.224 752 H C 0.731 176.038 175.328 -0.034 0.000 1.370 752 H CA 0.201 56.230 56.048 -0.032 0.000 1.112 752 H CB -0.254 29.492 29.762 -0.026 0.000 2.482 752 H HN 0.260 nan 8.280 nan 0.000 0.561 753 A N 1.168 123.886 122.820 -0.170 0.000 1.997 753 A HA -0.186 4.168 4.320 0.056 0.000 0.221 753 A C 2.515 179.995 177.584 -0.173 0.000 1.172 753 A CA 2.112 54.034 52.037 -0.192 0.000 0.645 753 A CB -0.887 18.053 19.000 -0.099 0.000 0.813 753 A HN 0.775 nan 8.150 nan 0.000 0.454 754 A N -0.233 122.516 122.820 -0.119 0.000 1.969 754 A HA -0.153 4.200 4.320 0.056 0.000 0.218 754 A C 1.941 179.466 177.584 -0.099 0.000 1.169 754 A CA 1.550 53.519 52.037 -0.114 0.000 0.635 754 A CB -0.540 18.413 19.000 -0.078 0.000 0.810 754 A HN 0.540 nan 8.150 nan 0.000 0.445 755 N N 0.052 118.719 118.700 -0.056 0.000 2.069 755 N HA -0.147 4.626 4.740 0.056 0.000 0.191 755 N C 1.496 176.976 175.510 -0.051 0.000 1.031 755 N CA 1.681 54.729 53.050 -0.003 0.000 0.852 755 N CB -0.382 38.206 38.487 0.168 0.000 1.018 755 N HN 0.452 nan 8.380 nan 0.000 0.423 756 I N 0.177 120.670 120.570 -0.129 0.000 2.233 756 I HA -0.136 4.068 4.170 0.056 0.000 0.243 756 I C 2.238 178.295 176.117 -0.100 0.000 1.093 756 I CA 0.456 61.691 61.300 -0.108 0.000 1.380 756 I CB -0.427 37.481 38.000 -0.154 0.000 1.067 756 I HN -0.132 nan 8.210 nan 0.000 0.413 757 V N 0.283 120.098 119.914 -0.166 0.000 2.332 757 V HA -0.331 3.823 4.120 0.056 0.000 0.248 757 V C 2.448 178.348 176.094 -0.323 0.000 1.055 757 V CA 2.529 64.657 62.300 -0.286 0.000 1.038 757 V CB -1.025 30.563 31.823 -0.392 0.000 0.651 757 V HN 0.477 nan 8.190 nan 0.000 0.450 758 T N 0.054 114.487 114.554 -0.202 0.000 2.777 758 T HA -0.084 4.300 4.350 0.056 0.000 0.266 758 T C 2.017 176.722 174.700 0.008 0.000 1.040 758 T CA 1.443 63.481 62.100 -0.103 0.000 1.141 758 T CB -0.348 68.482 68.868 -0.064 0.000 0.868 758 T HN 0.568 nan 8.240 nan 0.000 0.444 759 A N 0.856 123.679 122.820 0.006 0.000 1.930 759 A HA 0.067 4.421 4.320 0.056 0.000 0.217 759 A C 2.216 179.841 177.584 0.069 0.000 1.175 759 A CA 1.009 53.069 52.037 0.037 0.000 0.627 759 A CB -0.636 18.379 19.000 0.025 0.000 0.815 759 A HN 0.501 nan 8.150 nan 0.000 0.443 760 I N -2.066 118.557 120.570 0.089 0.000 2.353 760 I HA -0.178 4.026 4.170 0.056 0.000 0.248 760 I C 2.257 178.497 176.117 0.205 0.000 1.119 760 I CA 0.862 62.239 61.300 0.128 0.000 1.417 760 I CB -0.235 37.841 38.000 0.127 0.000 1.078 760 I HN 0.317 nan 8.210 nan 0.000 0.421 761 Y N 0.719 121.015 120.300 -0.008 0.000 2.163 761 Y HA -0.177 4.406 4.550 0.054 0.000 0.288 761 Y C 2.408 178.310 175.900 0.003 0.000 1.136 761 Y CA 1.187 59.285 58.100 -0.004 0.000 1.147 761 Y CB -0.583 37.876 38.460 -0.002 0.000 0.987 761 Y HN 0.061 nan 8.280 nan 0.000 0.509 762 I N -0.772 119.901 120.570 0.172 0.000 2.226 762 I HA -0.314 3.890 4.170 0.056 0.000 0.245 762 I C 2.501 178.655 176.117 0.062 0.000 1.100 762 I CA 1.232 62.590 61.300 0.096 0.000 1.374 762 I CB -0.607 37.440 38.000 0.078 0.000 1.057 762 I HN 0.135 nan 8.210 nan 0.000 0.413 763 A N -0.513 122.344 122.820 0.061 0.000 1.969 763 A HA -0.183 4.171 4.320 0.056 0.000 0.218 763 A C 2.013 179.611 177.584 0.023 0.000 1.169 763 A CA 1.363 53.424 52.037 0.040 0.000 0.635 763 A CB -0.784 18.240 19.000 0.040 0.000 0.810 763 A HN 0.572 nan 8.150 nan 0.000 0.445 764 C N -0.733 118.576 119.300 0.014 0.000 2.589 764 C HA 0.515 5.009 4.460 0.056 0.000 0.307 764 C C 1.698 176.659 174.990 -0.049 0.000 1.328 764 C CA -0.211 58.794 59.018 -0.021 0.000 1.742 764 C CB -1.172 26.546 27.740 -0.037 0.000 2.037 764 C HN 1.033 nan 8.230 nan 0.000 0.592 765 G N 1.496 110.281 108.800 -0.026 0.000 2.198 765 G HA2 -0.192 3.802 3.960 0.056 0.000 0.260 765 G HA3 -0.192 3.802 3.960 0.056 0.000 0.260 765 G C -0.005 174.854 174.900 -0.068 0.000 1.025 765 G CA 0.094 45.176 45.100 -0.029 0.000 0.769 765 G HN 0.537 nan 8.290 nan 0.000 0.507 766 Q N 0.064 119.794 119.800 -0.118 0.000 2.318 766 Q HA 0.338 4.711 4.340 0.056 0.000 0.222 766 Q C 0.002 175.974 176.000 -0.048 0.000 1.003 766 Q CA -0.609 55.066 55.803 -0.212 0.000 0.936 766 Q CB 0.652 28.990 28.738 -0.666 0.000 1.204 766 Q HN 0.333 nan 8.270 nan 0.000 0.524 767 D N 0.277 120.665 120.400 -0.020 0.000 2.344 767 D HA 0.194 4.868 4.640 0.056 0.000 0.253 767 D C 0.276 176.689 176.300 0.188 0.000 1.255 767 D CA -0.013 54.030 54.000 0.071 0.000 0.894 767 D CB 0.915 41.750 40.800 0.058 0.000 1.067 767 D HN 0.539 nan 8.370 nan 0.000 0.492 768 A N 3.806 126.728 122.820 0.170 0.000 2.066 768 A HA 0.008 4.362 4.320 0.056 0.000 0.218 768 A C 2.041 179.691 177.584 0.109 0.000 1.157 768 A CA 1.296 53.443 52.037 0.183 0.000 0.670 768 A CB -0.135 18.936 19.000 0.117 0.000 0.804 768 A HN 0.611 nan 8.150 nan 0.000 0.453 769 A N -0.446 122.428 122.820 0.090 0.000 2.070 769 A HA -0.157 4.196 4.320 0.056 0.000 0.220 769 A C 1.868 179.490 177.584 0.062 0.000 1.159 769 A CA 1.269 53.341 52.037 0.059 0.000 0.656 769 A CB -0.426 18.605 19.000 0.052 0.000 0.800 769 A HN 0.648 nan 8.150 nan 0.000 0.453 770 Q N -0.438 119.426 119.800 0.108 0.000 2.466 770 Q HA -0.077 4.296 4.340 0.056 0.000 0.210 770 Q C 1.354 177.390 176.000 0.059 0.000 0.961 770 Q CA 0.360 56.233 55.803 0.117 0.000 0.953 770 Q CB -0.252 28.600 28.738 0.190 0.000 1.011 770 Q HN 0.707 nan 8.270 nan 0.000 0.516 771 N N 0.621 119.308 118.700 -0.022 0.000 2.205 771 N HA -0.159 4.615 4.740 0.056 0.000 0.186 771 N C 1.448 176.906 175.510 -0.086 0.000 1.015 771 N CA 1.021 53.985 53.050 -0.143 0.000 0.862 771 N CB -0.039 38.371 38.487 -0.128 0.000 0.986 771 N HN 0.033 nan 8.380 nan 0.000 0.429 772 V N -0.271 119.621 119.914 -0.037 0.000 2.252 772 V HA -0.216 3.938 4.120 0.056 0.000 0.249 772 V C 2.286 178.365 176.094 -0.025 0.000 1.056 772 V CA 2.228 64.510 62.300 -0.030 0.000 1.022 772 V CB -1.249 30.567 31.823 -0.011 0.000 0.641 772 V HN 0.558 nan 8.190 nan 0.000 0.445 773 G N -1.522 107.278 108.800 0.001 0.000 2.459 773 G HA2 -0.107 3.887 3.960 0.056 0.000 0.213 773 G HA3 -0.107 3.887 3.960 0.056 0.000 0.213 773 G C 1.730 176.649 174.900 0.031 0.000 1.155 773 G CA 0.769 45.884 45.100 0.025 0.000 0.811 773 G HN 0.504 nan 8.290 nan 0.000 0.534 774 S N 1.311 117.017 115.700 0.009 0.000 2.423 774 S HA -0.064 4.439 4.470 0.056 0.000 0.231 774 S C 2.473 177.042 174.600 -0.051 0.000 1.014 774 S CA 1.141 59.340 58.200 -0.003 0.000 0.965 774 S CB -0.066 63.116 63.200 -0.029 0.000 0.785 774 S HN 0.307 nan 8.310 nan 0.000 0.495 775 S N 1.877 117.528 115.700 -0.082 0.000 2.515 775 S HA 0.079 4.582 4.470 0.056 0.000 0.231 775 S C 0.502 175.095 174.600 -0.011 0.000 0.987 775 S CA -0.054 58.098 58.200 -0.079 0.000 0.936 775 S CB -0.303 62.836 63.200 -0.101 0.000 0.766 775 S HN 0.445 nan 8.310 nan 0.000 0.528 776 N N 1.762 120.490 118.700 0.047 0.000 2.294 776 N HA 0.073 4.847 4.740 0.056 0.000 0.263 776 N C -0.515 175.153 175.510 0.263 0.000 1.281 776 N CA 0.421 53.566 53.050 0.157 0.000 0.846 776 N CB 0.278 38.959 38.487 0.323 0.000 1.061 776 N HN 0.302 nan 8.380 nan 0.000 0.478 777 C N 3.870 123.350 119.300 0.300 0.000 3.199 777 C HA 0.540 5.034 4.460 0.056 0.000 0.392 777 C C -0.971 174.223 174.990 0.339 0.000 1.050 777 C CA -0.989 58.197 59.018 0.280 0.000 1.222 777 C CB 0.315 28.120 27.740 0.108 0.000 1.595 777 C HN 0.757 nan 8.230 nan 0.000 0.560 778 I N 5.187 125.975 120.570 0.363 0.000 2.418 778 I HA 0.533 4.737 4.170 0.056 0.000 0.287 778 I C -0.127 176.083 176.117 0.155 0.000 1.008 778 I CA 0.295 61.780 61.300 0.308 0.000 1.104 778 I CB 1.858 40.071 38.000 0.355 0.000 1.264 778 I HN 0.779 nan 8.210 nan 0.000 0.438 779 T N 8.218 122.846 114.554 0.122 0.000 2.749 779 T HA 0.514 4.898 4.350 0.056 0.000 0.287 779 T C -0.232 174.500 174.700 0.054 0.000 0.970 779 T CA -0.349 61.788 62.100 0.062 0.000 0.980 779 T CB 0.658 69.557 68.868 0.051 0.000 0.924 779 T HN 0.346 nan 8.240 nan 0.000 0.456 780 L N 3.824 125.063 121.223 0.027 0.000 2.334 780 L HA 0.695 5.069 4.340 0.056 0.000 0.276 780 L C -0.163 176.715 176.870 0.014 0.000 1.014 780 L CA -0.858 54.005 54.840 0.039 0.000 0.815 780 L CB 1.640 43.740 42.059 0.068 0.000 1.268 780 L HN 0.429 nan 8.230 nan 0.000 0.428 781 M N 3.188 122.815 119.600 0.046 0.000 2.271 781 M HA 0.385 4.898 4.480 0.056 0.000 0.285 781 M C -1.130 175.227 176.300 0.095 0.000 1.059 781 M CA -0.468 54.861 55.300 0.049 0.000 0.940 781 M CB 2.723 35.339 32.600 0.027 0.000 1.636 781 M HN 0.634 nan 8.290 nan 0.000 0.460 782 E N 1.909 122.202 120.200 0.154 0.000 2.369 782 E HA 0.865 5.248 4.350 0.056 0.000 0.270 782 E C -1.199 175.471 176.600 0.116 0.000 0.909 782 E CA -1.227 55.249 56.400 0.127 0.000 0.775 782 E CB 1.999 31.774 29.700 0.125 0.000 1.270 782 E HN 0.643 nan 8.360 nan 0.000 0.445 783 A N 1.104 123.967 122.820 0.071 0.000 2.371 783 A HA 0.573 4.927 4.320 0.056 0.000 0.257 783 A C -0.019 177.595 177.584 0.049 0.000 1.089 783 A CA 0.181 52.251 52.037 0.056 0.000 0.794 783 A CB 0.915 19.936 19.000 0.035 0.000 1.029 783 A HN 0.560 nan 8.150 nan 0.000 0.488 784 S N -0.029 115.699 115.700 0.047 0.000 2.661 784 S HA 0.707 5.211 4.470 0.056 0.000 0.268 784 S C 0.067 174.684 174.600 0.028 0.000 1.162 784 S CA 0.874 59.093 58.200 0.032 0.000 0.817 784 S CB 0.409 63.639 63.200 0.049 0.000 1.141 784 S HN 2.877 nan 8.310 nan 0.000 0.477 785 G N 1.983 110.794 108.800 0.018 0.000 2.698 785 G HA2 -0.140 3.854 3.960 0.056 0.000 0.233 785 G HA3 -0.140 3.854 3.960 0.056 0.000 0.233 785 G C -1.996 172.912 174.900 0.013 0.000 1.352 785 G CA -0.020 45.091 45.100 0.018 0.000 0.879 785 G HN 0.759 nan 8.290 nan 0.000 0.567 786 P HA -0.095 nan 4.420 nan 0.000 0.212 786 P C 1.666 178.972 177.300 0.009 0.000 0.886 786 P CA 2.826 65.931 63.100 0.010 0.000 1.017 786 P CB -0.351 31.355 31.700 0.011 0.000 0.686 787 T N -1.291 113.269 114.554 0.010 0.000 3.312 787 T HA 0.144 4.527 4.350 0.056 0.000 0.251 787 T C 0.219 174.925 174.700 0.011 0.000 1.012 787 T CA -0.087 62.019 62.100 0.009 0.000 0.925 787 T CB -1.505 67.368 68.868 0.009 0.000 1.049 787 T HN 0.305 nan 8.240 nan 0.000 0.583 788 N N 1.134 119.841 118.700 0.013 0.000 2.747 788 N HA -0.179 4.594 4.740 0.056 0.000 0.249 788 N C 0.244 175.766 175.510 0.021 0.000 1.107 788 N CA 0.590 53.650 53.050 0.017 0.000 0.707 788 N CB -0.371 38.124 38.487 0.014 0.000 1.054 788 N HN 0.612 nan 8.380 nan 0.000 0.555 789 E N -0.476 119.737 120.200 0.021 0.000 2.562 789 E HA 0.069 4.453 4.350 0.056 0.000 0.214 789 E C -0.820 175.796 176.600 0.027 0.000 0.979 789 E CA -0.233 56.180 56.400 0.022 0.000 1.002 789 E CB 0.449 30.159 29.700 0.017 0.000 1.048 789 E HN 0.275 nan 8.360 nan 0.000 0.488 790 D N 0.963 121.383 120.400 0.033 0.000 2.264 790 D HA 0.196 4.869 4.640 0.056 0.000 0.249 790 D C -0.752 175.583 176.300 0.058 0.000 1.070 790 D CA -0.417 53.609 54.000 0.042 0.000 0.912 790 D CB 1.505 42.332 40.800 0.046 0.000 1.193 790 D HN -0.056 nan 8.370 nan 0.000 0.427 791 L N 3.415 124.673 121.223 0.059 0.000 2.283 791 L HA 0.269 4.643 4.340 0.056 0.000 0.281 791 L C -1.403 175.521 176.870 0.089 0.000 1.033 791 L CA -0.845 54.034 54.840 0.064 0.000 0.848 791 L CB 0.323 42.401 42.059 0.031 0.000 1.226 791 L HN 0.267 nan 8.230 nan 0.000 0.429 792 Y N 5.971 126.277 120.300 0.011 0.000 2.436 792 Y HA 0.466 5.050 4.550 0.056 0.000 0.336 792 Y C -0.507 175.401 175.900 0.013 0.000 1.049 792 Y CA -0.120 57.986 58.100 0.011 0.000 1.294 792 Y CB 0.660 39.125 38.460 0.008 0.000 1.179 792 Y HN 0.665 nan 8.280 nan 0.000 0.520 793 I N 6.028 126.224 120.570 -0.624 0.000 2.646 793 I HA 0.653 4.857 4.170 0.056 0.000 0.299 793 I C -1.261 174.444 176.117 -0.688 0.000 1.036 793 I CA -0.407 60.596 61.300 -0.494 0.000 1.074 793 I CB 1.644 39.516 38.000 -0.214 0.000 1.258 793 I HN 0.735 nan 8.210 nan 0.000 0.430 794 S N 5.808 121.269 115.700 -0.398 0.000 2.533 794 S HA 0.617 5.121 4.470 0.056 0.000 0.271 794 S C -1.344 173.201 174.600 -0.091 0.000 1.143 794 S CA -0.706 57.350 58.200 -0.241 0.000 0.891 794 S CB 1.169 64.265 63.200 -0.172 0.000 1.105 794 S HN 0.717 nan 8.310 nan 0.000 0.468 795 C N 2.409 121.675 119.300 -0.056 0.000 2.417 795 C HA 0.879 5.373 4.460 0.056 0.000 0.324 795 C C 0.024 175.014 174.990 -0.000 0.000 1.240 795 C CA -0.328 58.683 59.018 -0.011 0.000 1.632 795 C CB 1.207 28.938 27.740 -0.015 0.000 2.241 795 C HN 0.958 nan 8.230 nan 0.000 0.499 796 T N 4.348 118.917 114.554 0.024 0.000 2.809 796 T HA 0.544 4.928 4.350 0.056 0.000 0.284 796 T C -0.490 174.226 174.700 0.028 0.000 0.992 796 T CA -0.248 61.852 62.100 0.000 0.000 0.957 796 T CB 0.796 69.643 68.868 -0.035 0.000 0.942 796 T HN 0.566 nan 8.240 nan 0.000 0.439 797 M N 4.950 124.554 119.600 0.007 0.000 1.999 797 M HA 0.269 4.782 4.480 0.056 0.000 0.299 797 M C -2.059 174.242 176.300 0.002 0.000 0.900 797 M CA -2.031 53.295 55.300 0.043 0.000 0.904 797 M CB 2.462 35.083 32.600 0.035 0.000 1.477 797 M HN 0.251 nan 8.290 nan 0.000 0.403 798 P HA 0.020 nan 4.420 nan 0.000 0.245 798 P C 0.192 177.484 177.300 -0.015 0.000 1.206 798 P CA 0.653 63.705 63.100 -0.080 0.000 0.781 798 P CB 0.205 31.767 31.700 -0.229 0.000 0.994 799 S N -1.214 114.511 115.700 0.041 0.000 2.598 799 S HA 0.327 4.831 4.470 0.056 0.000 0.209 799 S C -0.142 174.499 174.600 0.069 0.000 1.029 799 S CA -0.648 57.584 58.200 0.053 0.000 1.172 799 S CB -1.205 62.039 63.200 0.075 0.000 1.427 799 S HN -0.103 nan 8.310 nan 0.000 0.418 800 I N 2.299 122.908 120.570 0.065 0.000 2.505 800 I HA 0.161 4.365 4.170 0.056 0.000 0.287 800 I C 0.133 176.316 176.117 0.111 0.000 1.104 800 I CA 0.261 61.623 61.300 0.104 0.000 1.387 800 I CB 0.467 38.519 38.000 0.087 0.000 1.404 800 I HN 0.423 nan 8.210 nan 0.000 0.528 801 E N 7.620 127.922 120.200 0.169 0.000 2.055 801 E HA 0.620 5.003 4.350 0.056 0.000 0.274 801 E C -0.705 175.933 176.600 0.063 0.000 0.949 801 E CA -0.212 56.257 56.400 0.115 0.000 0.775 801 E CB 1.808 31.581 29.700 0.123 0.000 1.097 801 E HN 0.471 nan 8.360 nan 0.000 0.404 802 I N 1.391 121.945 120.570 -0.026 0.000 3.093 802 I HA 0.738 4.942 4.170 0.056 0.000 0.308 802 I C -1.068 174.981 176.117 -0.113 0.000 1.303 802 I CA -0.562 60.651 61.300 -0.145 0.000 0.975 802 I CB 2.230 40.157 38.000 -0.122 0.000 1.286 802 I HN 0.568 nan 8.210 nan 0.000 0.459 803 G N 0.743 109.456 108.800 -0.145 0.000 2.702 803 G HA2 0.396 4.390 3.960 0.056 0.000 0.296 803 G HA3 0.396 4.390 3.960 0.056 0.000 0.296 803 G C -0.367 174.471 174.900 -0.103 0.000 1.463 803 G CA 0.228 45.266 45.100 -0.104 0.000 0.890 803 G HN 0.632 nan 8.290 nan 0.000 0.534 804 T N -2.261 112.244 114.554 -0.080 0.000 3.054 804 T HA 0.456 4.840 4.350 0.056 0.000 0.255 804 T C 0.312 174.983 174.700 -0.047 0.000 1.035 804 T CA 0.110 62.171 62.100 -0.065 0.000 0.941 804 T CB 0.235 69.070 68.868 -0.055 0.000 1.026 804 T HN 0.620 nan 8.240 nan 0.000 0.533 805 V N 0.457 120.345 119.914 -0.044 0.000 2.876 805 V HA 0.840 4.994 4.120 0.056 0.000 0.312 805 V C 0.613 176.694 176.094 -0.021 0.000 1.085 805 V CA -0.165 62.120 62.300 -0.025 0.000 0.945 805 V CB 0.978 32.794 31.823 -0.011 0.000 1.017 805 V HN 0.806 nan 8.190 nan 0.000 0.428 806 G N 1.794 110.587 108.800 -0.011 0.000 2.699 806 G HA2 0.440 4.434 3.960 0.056 0.000 0.686 806 G HA3 0.440 4.434 3.960 0.056 0.000 0.686 806 G C 0.495 175.389 174.900 -0.011 0.000 1.301 806 G CA -0.154 44.942 45.100 -0.006 0.000 0.816 806 G HN 2.398 nan 8.290 nan 0.000 0.595 807 G N -0.079 108.720 108.800 -0.002 0.000 2.611 807 G HA2 0.131 4.125 3.960 0.056 0.000 0.301 807 G HA3 0.131 4.125 3.960 0.056 0.000 0.301 807 G C 1.993 176.894 174.900 0.002 0.000 1.233 807 G CA 2.085 47.186 45.100 0.002 0.000 0.993 807 G HN 2.525 nan 8.290 nan 0.000 0.553 808 G N -0.550 108.250 108.800 -0.000 0.000 2.509 808 G HA2 0.176 4.170 3.960 0.056 0.000 0.218 808 G HA3 0.176 4.170 3.960 0.056 0.000 0.218 808 G C 1.797 176.692 174.900 -0.008 0.000 1.124 808 G CA 2.247 47.350 45.100 0.005 0.000 0.776 808 G HN 1.921 nan 8.290 nan 0.000 0.547 809 T N -2.314 112.227 114.554 -0.023 0.000 3.160 809 T HA 0.073 4.457 4.350 0.056 0.000 0.257 809 T C 1.672 176.358 174.700 -0.023 0.000 1.147 809 T CA 0.393 62.477 62.100 -0.028 0.000 1.064 809 T CB -0.164 68.679 68.868 -0.042 0.000 0.949 809 T HN 0.153 nan 8.240 nan 0.000 0.526 810 N N 0.738 119.427 118.700 -0.018 0.000 2.412 810 N HA 0.200 4.974 4.740 0.056 0.000 0.184 810 N C -0.001 175.489 175.510 -0.033 0.000 1.101 810 N CA 0.142 53.180 53.050 -0.021 0.000 0.881 810 N CB 0.149 38.627 38.487 -0.015 0.000 0.969 810 N HN 0.504 nan 8.380 nan 0.000 0.459 811 L N 1.017 122.222 121.223 -0.030 0.000 2.307 811 L HA 0.281 4.655 4.340 0.056 0.000 0.282 811 L C 1.695 178.535 176.870 -0.050 0.000 1.051 811 L CA -0.432 54.380 54.840 -0.047 0.000 0.804 811 L CB 1.554 43.605 42.059 -0.012 0.000 1.197 811 L HN -0.134 nan 8.230 nan 0.000 0.431 812 L N 2.580 123.755 121.223 -0.079 0.000 2.093 812 L HA -0.085 4.289 4.340 0.056 0.000 0.208 812 L C -0.503 176.339 176.870 -0.047 0.000 1.085 812 L CA 1.191 55.991 54.840 -0.066 0.000 0.755 812 L CB -1.249 40.758 42.059 -0.088 0.000 0.904 812 L HN 0.594 nan 8.230 nan 0.000 0.435 813 P HA -0.174 nan 4.420 nan 0.000 0.216 813 P C 1.342 178.637 177.300 -0.008 0.000 1.153 813 P CA 1.084 64.172 63.100 -0.021 0.000 0.848 813 P CB -0.078 31.618 31.700 -0.007 0.000 0.787 814 Q N -0.278 119.520 119.800 -0.004 0.000 2.311 814 Q HA -0.100 4.274 4.340 0.056 0.000 0.203 814 Q C 1.945 177.939 176.000 -0.011 0.000 0.954 814 Q CA 1.108 56.910 55.803 -0.002 0.000 0.885 814 Q CB -0.967 27.772 28.738 0.001 0.000 0.963 814 Q HN 0.429 nan 8.270 nan 0.000 0.471 815 Q N 0.645 120.435 119.800 -0.016 0.000 2.224 815 Q HA -0.015 4.359 4.340 0.056 0.000 0.203 815 Q C 2.043 178.036 176.000 -0.011 0.000 0.970 815 Q CA 1.250 57.043 55.803 -0.017 0.000 0.865 815 Q CB -0.100 28.625 28.738 -0.023 0.000 0.922 815 Q HN 0.527 nan 8.270 nan 0.000 0.445 816 A N -0.070 122.743 122.820 -0.010 0.000 1.930 816 A HA -0.175 4.178 4.320 0.056 0.000 0.217 816 A C 2.215 179.802 177.584 0.004 0.000 1.175 816 A CA 1.129 53.163 52.037 -0.005 0.000 0.627 816 A CB -0.680 18.315 19.000 -0.007 0.000 0.815 816 A HN 0.468 nan 8.150 nan 0.000 0.443 817 C N -0.888 118.416 119.300 0.005 0.000 2.457 817 C HA 0.075 4.569 4.460 0.056 0.000 0.278 817 C C 2.590 177.589 174.990 0.014 0.000 1.309 817 C CA 0.706 59.732 59.018 0.013 0.000 1.735 817 C CB -1.388 26.360 27.740 0.013 0.000 1.992 817 C HN 0.620 nan 8.230 nan 0.000 0.493 818 L N 0.280 121.506 121.223 0.003 0.000 2.093 818 L HA -0.197 4.177 4.340 0.056 0.000 0.208 818 L C 2.777 179.658 176.870 0.017 0.000 1.085 818 L CA 1.432 56.273 54.840 0.002 0.000 0.755 818 L CB -0.764 41.288 42.059 -0.013 0.000 0.904 818 L HN 0.430 nan 8.230 nan 0.000 0.435 819 Q N -0.577 119.231 119.800 0.014 0.000 2.170 819 Q HA -0.204 4.170 4.340 0.056 0.000 0.203 819 Q C 2.335 178.355 176.000 0.033 0.000 0.976 819 Q CA 1.326 57.140 55.803 0.019 0.000 0.858 819 Q CB -0.112 28.631 28.738 0.009 0.000 0.907 819 Q HN 0.550 nan 8.270 nan 0.000 0.433 820 M N 0.134 119.756 119.600 0.037 0.000 2.108 820 M HA -0.209 4.305 4.480 0.056 0.000 0.261 820 M C 1.801 178.156 176.300 0.093 0.000 1.066 820 M CA 1.521 56.852 55.300 0.052 0.000 1.107 820 M CB -0.126 32.504 32.600 0.050 0.000 1.356 820 M HN 0.220 nan 8.290 nan 0.000 0.406 821 L N -1.210 120.082 121.223 0.115 0.000 2.558 821 L HA 0.163 4.537 4.340 0.056 0.000 0.225 821 L C 1.272 178.278 176.870 0.225 0.000 1.128 821 L CA 0.280 55.251 54.840 0.218 0.000 0.868 821 L CB -0.419 41.710 42.059 0.116 0.000 1.006 821 L HN 0.596 nan 8.230 nan 0.000 0.454 822 G N 0.762 109.634 108.800 0.119 0.000 2.160 822 G HA2 -0.248 3.745 3.960 0.056 0.000 0.244 822 G HA3 -0.248 3.745 3.960 0.056 0.000 0.244 822 G C 0.565 175.509 174.900 0.074 0.000 1.022 822 G CA 0.351 45.506 45.100 0.091 0.000 0.741 822 G HN 0.357 nan 8.290 nan 0.000 0.508 823 V N -3.291 116.653 119.914 0.050 0.000 3.253 823 V HA 0.483 4.637 4.120 0.056 0.000 0.320 823 V C 0.728 176.821 176.094 -0.002 0.000 1.442 823 V CA 0.426 62.737 62.300 0.018 0.000 1.097 823 V CB 0.899 32.719 31.823 -0.004 0.000 1.008 823 V HN 0.397 nan 8.190 nan 0.000 0.463 824 Q N 2.122 121.924 119.800 0.003 0.000 2.311 824 Q HA 0.455 4.829 4.340 0.056 0.000 0.272 824 Q C 0.742 176.737 176.000 -0.008 0.000 1.012 824 Q CA 1.915 57.714 55.803 -0.007 0.000 0.891 824 Q CB 0.782 29.518 28.738 -0.003 0.000 1.201 824 Q HN 1.149 nan 8.270 nan 0.000 0.391 825 G N 2.674 111.465 108.800 -0.015 0.000 2.693 825 G HA2 -0.145 3.848 3.960 0.056 0.000 0.226 825 G HA3 -0.145 3.848 3.960 0.056 0.000 0.226 825 G C -0.748 174.142 174.900 -0.016 0.000 1.354 825 G CA -0.285 44.808 45.100 -0.012 0.000 0.873 825 G HN 1.013 nan 8.290 nan 0.000 0.562 826 A N -1.311 121.506 122.820 -0.005 0.000 2.302 826 A HA 0.597 4.950 4.320 0.056 0.000 0.285 826 A C 0.621 178.204 177.584 -0.002 0.000 1.105 826 A CA 0.663 52.694 52.037 -0.009 0.000 0.816 826 A CB 1.102 20.116 19.000 0.023 0.000 1.067 826 A HN 2.271 nan 8.150 nan 0.000 0.489 827 C N 3.203 122.495 119.300 -0.014 0.000 2.239 827 C HA 0.407 4.901 4.460 0.056 0.000 0.325 827 C C 1.421 176.423 174.990 0.020 0.000 1.231 827 C CA -0.725 58.293 59.018 -0.000 0.000 1.652 827 C CB -0.721 27.012 27.740 -0.012 0.000 2.284 827 C HN 0.933 nan 8.230 nan 0.000 0.499 828 K N 2.246 122.667 120.400 0.034 0.000 2.062 828 K HA -0.062 4.292 4.320 0.056 0.000 0.205 828 K C 1.107 177.737 176.600 0.050 0.000 1.051 828 K CA 1.481 57.799 56.287 0.052 0.000 0.941 828 K CB 0.091 32.617 32.500 0.043 0.000 0.719 828 K HN 0.734 nan 8.250 nan 0.000 0.440 829 D N 0.420 120.841 120.400 0.035 0.000 2.317 829 D HA -0.074 4.600 4.640 0.056 0.000 0.211 829 D C 0.346 176.665 176.300 0.032 0.000 0.966 829 D CA 0.843 54.862 54.000 0.032 0.000 0.876 829 D CB 0.063 40.877 40.800 0.023 0.000 0.927 829 D HN 0.037 nan 8.370 nan 0.000 0.519 830 N N 0.086 118.802 118.700 0.026 0.000 2.751 830 N HA 0.150 4.924 4.740 0.056 0.000 0.234 830 N C -2.953 172.554 175.510 -0.005 0.000 1.403 830 N CA -1.380 51.681 53.050 0.017 0.000 0.747 830 N CB 1.061 39.554 38.487 0.011 0.000 1.326 830 N HN -0.268 nan 8.380 nan 0.000 0.532 831 P HA 0.164 nan 4.420 nan 0.000 0.262 831 P C 0.888 178.094 177.300 -0.157 0.000 1.182 831 P CA 1.061 64.103 63.100 -0.097 0.000 0.761 831 P CB 0.489 32.160 31.700 -0.049 0.000 0.795 832 G N 2.696 111.373 108.800 -0.205 0.000 2.199 832 G HA2 -0.305 3.689 3.960 0.056 0.000 0.254 832 G HA3 -0.305 3.689 3.960 0.056 0.000 0.254 832 G C 1.122 175.968 174.900 -0.090 0.000 0.982 832 G CA 0.541 45.544 45.100 -0.161 0.000 0.632 832 G HN 0.534 nan 8.290 nan 0.000 0.529 833 E N 1.046 121.208 120.200 -0.063 0.000 2.107 833 E HA -0.013 4.371 4.350 0.056 0.000 0.191 833 E C 2.271 178.852 176.600 -0.032 0.000 0.982 833 E CA 1.745 58.124 56.400 -0.034 0.000 0.809 833 E CB -0.284 29.408 29.700 -0.014 0.000 0.756 833 E HN 0.472 nan 8.360 nan 0.000 0.459 834 N N 0.290 118.967 118.700 -0.038 0.000 2.106 834 N HA -0.101 4.673 4.740 0.056 0.000 0.188 834 N C 1.583 177.062 175.510 -0.052 0.000 1.029 834 N CA 1.599 54.629 53.050 -0.034 0.000 0.848 834 N CB -0.614 37.854 38.487 -0.031 0.000 1.007 834 N HN 0.295 nan 8.380 nan 0.000 0.423 835 A N 1.232 124.012 122.820 -0.067 0.000 1.930 835 A HA -0.076 4.278 4.320 0.056 0.000 0.217 835 A C 2.269 179.815 177.584 -0.064 0.000 1.175 835 A CA 1.115 53.109 52.037 -0.073 0.000 0.627 835 A CB -0.360 18.590 19.000 -0.082 0.000 0.815 835 A HN 0.211 nan 8.150 nan 0.000 0.443 836 R N -1.118 119.348 120.500 -0.057 0.000 2.081 836 R HA -0.158 4.216 4.340 0.056 0.000 0.235 836 R C 2.479 178.746 176.300 -0.055 0.000 1.131 836 R CA 1.642 57.713 56.100 -0.047 0.000 0.960 836 R CB -0.276 30.002 30.300 -0.037 0.000 0.856 836 R HN 0.603 nan 8.270 nan 0.000 0.436 837 Q N 0.712 120.478 119.800 -0.057 0.000 2.124 837 Q HA -0.136 4.237 4.340 0.056 0.000 0.202 837 Q C 1.803 177.714 176.000 -0.150 0.000 0.977 837 Q CA 1.307 57.060 55.803 -0.084 0.000 0.850 837 Q CB -0.169 28.545 28.738 -0.041 0.000 0.901 837 Q HN 0.234 nan 8.270 nan 0.000 0.429 838 L N -0.218 120.937 121.223 -0.114 0.000 2.109 838 L HA 0.097 4.471 4.340 0.056 0.000 0.207 838 L C 1.990 178.804 176.870 -0.093 0.000 1.086 838 L CA 1.980 56.748 54.840 -0.120 0.000 0.760 838 L CB -0.924 41.080 42.059 -0.091 0.000 0.910 838 L HN 0.238 nan 8.230 nan 0.000 0.437 839 A N -0.721 122.060 122.820 -0.065 0.000 2.014 839 A HA -0.125 4.229 4.320 0.056 0.000 0.218 839 A C 2.358 179.912 177.584 -0.050 0.000 1.163 839 A CA 1.093 53.112 52.037 -0.031 0.000 0.652 839 A CB -0.432 18.558 19.000 -0.016 0.000 0.808 839 A HN 0.442 nan 8.150 nan 0.000 0.449 840 R N -0.611 119.839 120.500 -0.084 0.000 2.075 840 R HA 0.019 4.392 4.340 0.056 0.000 0.232 840 R C 1.885 178.101 176.300 -0.140 0.000 1.126 840 R CA 1.404 57.447 56.100 -0.095 0.000 0.963 840 R CB -0.465 29.778 30.300 -0.095 0.000 0.858 840 R HN 0.550 nan 8.270 nan 0.000 0.435 841 I N 0.429 120.863 120.570 -0.226 0.000 2.315 841 I HA -0.220 3.983 4.170 0.056 0.000 0.248 841 I C 2.266 178.300 176.117 -0.137 0.000 1.117 841 I CA 0.886 62.016 61.300 -0.283 0.000 1.404 841 I CB -0.072 37.665 38.000 -0.439 0.000 1.071 841 I HN -0.073 nan 8.210 nan 0.000 0.419 842 V N -0.220 119.646 119.914 -0.080 0.000 2.358 842 V HA -0.335 3.819 4.120 0.056 0.000 0.246 842 V C 2.518 178.590 176.094 -0.038 0.000 1.047 842 V CA 1.862 64.148 62.300 -0.024 0.000 1.035 842 V CB -0.421 31.433 31.823 0.051 0.000 0.658 842 V HN 0.631 nan 8.190 nan 0.000 0.452 843 C N 0.802 120.078 119.300 -0.040 0.000 2.440 843 C HA -0.031 4.463 4.460 0.056 0.000 0.278 843 C C 2.928 177.892 174.990 -0.044 0.000 1.295 843 C CA 0.905 59.901 59.018 -0.037 0.000 1.738 843 C CB -1.482 26.240 27.740 -0.030 0.000 1.987 843 C HN 0.640 nan 8.230 nan 0.000 0.492 844 G N -0.640 108.129 108.800 -0.051 0.000 2.408 844 G HA2 -0.128 3.865 3.960 0.056 0.000 0.217 844 G HA3 -0.128 3.865 3.960 0.056 0.000 0.217 844 G C 1.769 176.649 174.900 -0.034 0.000 1.150 844 G CA 1.545 46.621 45.100 -0.040 0.000 0.776 844 G HN 0.539 nan 8.290 nan 0.000 0.542 845 T N 0.721 115.250 114.554 -0.042 0.000 2.904 845 T HA -0.036 4.347 4.350 0.056 0.000 0.267 845 T C 2.525 177.191 174.700 -0.056 0.000 1.059 845 T CA 0.864 62.943 62.100 -0.034 0.000 1.137 845 T CB -0.075 68.775 68.868 -0.031 0.000 0.879 845 T HN 0.052 nan 8.240 nan 0.000 0.467 846 V N 1.766 121.637 119.914 -0.072 0.000 2.343 846 V HA -0.179 3.975 4.120 0.056 0.000 0.247 846 V C 2.438 178.478 176.094 -0.090 0.000 1.051 846 V CA 1.722 63.956 62.300 -0.109 0.000 1.036 846 V CB -0.547 31.218 31.823 -0.096 0.000 0.654 846 V HN 0.486 nan 8.190 nan 0.000 0.451 847 M N -0.249 119.317 119.600 -0.057 0.000 2.159 847 M HA -0.153 4.360 4.480 0.056 0.000 0.263 847 M C 2.100 178.383 176.300 -0.029 0.000 1.063 847 M CA 2.062 57.336 55.300 -0.045 0.000 1.110 847 M CB -0.236 32.336 32.600 -0.048 0.000 1.374 847 M HN 0.359 nan 8.290 nan 0.000 0.411 848 A N -0.024 122.783 122.820 -0.022 0.000 1.898 848 A HA -0.019 4.334 4.320 0.056 0.000 0.216 848 A C 2.251 179.846 177.584 0.019 0.000 1.181 848 A CA 1.698 53.735 52.037 -0.000 0.000 0.620 848 A CB -1.570 17.434 19.000 0.006 0.000 0.819 848 A HN 0.610 nan 8.150 nan 0.000 0.442 849 G N -0.338 108.459 108.800 -0.005 0.000 2.418 849 G HA2 -0.200 3.794 3.960 0.056 0.000 0.217 849 G HA3 -0.200 3.794 3.960 0.056 0.000 0.217 849 G C 1.391 176.390 174.900 0.165 0.000 1.158 849 G CA 1.015 46.137 45.100 0.036 0.000 0.771 849 G HN 0.476 nan 8.290 nan 0.000 0.545 850 E N 0.461 120.684 120.200 0.038 0.000 2.051 850 E HA -0.057 4.327 4.350 0.056 0.000 0.192 850 E C 2.642 179.288 176.600 0.078 0.000 0.991 850 E CA 0.328 56.778 56.400 0.083 0.000 0.799 850 E CB -0.576 29.136 29.700 0.021 0.000 0.748 850 E HN 0.395 nan 8.360 nan 0.000 0.449 851 L N 0.660 121.907 121.223 0.041 0.000 2.013 851 L HA -0.245 4.128 4.340 0.056 0.000 0.212 851 L C 2.684 179.578 176.870 0.040 0.000 1.073 851 L CA 1.536 56.392 54.840 0.027 0.000 0.753 851 L CB -0.311 41.756 42.059 0.013 0.000 0.890 851 L HN 0.138 nan 8.230 nan 0.000 0.432 852 S N -0.761 114.974 115.700 0.059 0.000 2.377 852 S HA -0.123 4.381 4.470 0.056 0.000 0.223 852 S C 1.761 176.382 174.600 0.035 0.000 1.030 852 S CA 0.787 59.015 58.200 0.047 0.000 0.970 852 S CB -0.099 63.135 63.200 0.056 0.000 0.830 852 S HN 0.284 nan 8.310 nan 0.000 0.473 853 L N 1.845 123.099 121.223 0.052 0.000 2.056 853 L HA 0.085 4.459 4.340 0.056 0.000 0.207 853 L C 2.168 179.032 176.870 -0.009 0.000 1.078 853 L CA 1.848 56.667 54.840 -0.035 0.000 0.749 853 L CB -0.709 41.242 42.059 -0.180 0.000 0.901 853 L HN 0.286 nan 8.230 nan 0.000 0.433 854 M N -0.666 118.950 119.600 0.028 0.000 2.159 854 M HA -0.115 4.399 4.480 0.056 0.000 0.263 854 M C 2.370 178.679 176.300 0.016 0.000 1.063 854 M CA 1.641 56.955 55.300 0.023 0.000 1.110 854 M CB -1.621 31.000 32.600 0.033 0.000 1.374 854 M HN 0.443 nan 8.290 nan 0.000 0.411 855 A N 0.155 122.984 122.820 0.016 0.000 1.930 855 A HA 0.060 4.414 4.320 0.056 0.000 0.217 855 A C 2.432 180.022 177.584 0.010 0.000 1.175 855 A CA 1.835 53.880 52.037 0.013 0.000 0.627 855 A CB -0.797 18.211 19.000 0.014 0.000 0.815 855 A HN 0.464 nan 8.150 nan 0.000 0.443 856 A N -0.262 122.562 122.820 0.006 0.000 1.933 856 A HA -0.013 4.340 4.320 0.056 0.000 0.218 856 A C 2.083 179.676 177.584 0.015 0.000 1.175 856 A CA 1.466 53.507 52.037 0.007 0.000 0.628 856 A CB -0.529 18.468 19.000 -0.005 0.000 0.814 856 A HN 0.474 nan 8.150 nan 0.000 0.444 857 L N -1.201 120.026 121.223 0.007 0.000 2.313 857 L HA -0.027 4.347 4.340 0.056 0.000 0.214 857 L C 2.748 179.624 176.870 0.011 0.000 1.119 857 L CA 0.724 55.568 54.840 0.006 0.000 0.809 857 L CB -0.282 41.775 42.059 -0.004 0.000 0.933 857 L HN 0.397 nan 8.230 nan 0.000 0.449 858 A N -0.277 122.550 122.820 0.012 0.000 2.169 858 A HA 0.195 4.549 4.320 0.056 0.000 0.212 858 A C 2.358 179.951 177.584 0.015 0.000 1.153 858 A CA 1.069 53.114 52.037 0.013 0.000 0.756 858 A CB -0.257 18.751 19.000 0.014 0.000 0.813 858 A HN 0.331 nan 8.150 nan 0.000 0.471 859 A N -1.140 121.692 122.820 0.020 0.000 1.984 859 A HA 0.436 4.790 4.320 0.056 0.000 0.214 859 A C 1.565 179.168 177.584 0.032 0.000 1.173 859 A CA 1.124 53.175 52.037 0.023 0.000 0.673 859 A CB -0.572 18.441 19.000 0.022 0.000 0.830 859 A HN 1.858 nan 8.150 nan 0.000 0.453 860 G N -0.935 107.889 108.800 0.041 0.000 2.742 860 G HA2 -0.031 3.963 3.960 0.056 0.000 0.257 860 G HA3 -0.031 3.963 3.960 0.056 0.000 0.257 860 G C -0.054 174.922 174.900 0.126 0.000 1.143 860 G CA 0.493 45.623 45.100 0.050 0.000 1.064 860 G HN 1.476 nan 8.290 nan 0.000 0.529 861 H N 0.000 119.062 119.070 -0.013 0.000 2.539 861 H HA 0.000 4.590 4.556 0.056 0.000 0.296 861 H CA 0.000 56.039 56.048 -0.015 0.000 1.023 861 H CB 0.000 29.754 29.762 -0.013 0.000 1.292 861 H HN 0.000 nan 8.280 nan 0.000 0.496