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 3cda_1_B 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 0.000 176.605 176.600 0.009 0.000 1.382 441 E CA 0.000 56.404 56.400 0.007 0.000 0.976 441 E CB 0.000 29.704 29.700 0.007 0.000 0.812 442 P HA 0.073 nan 4.420 nan 0.000 0.263 442 P C -0.448 176.856 177.300 0.006 0.000 1.195 442 P CA 0.705 63.810 63.100 0.007 0.000 0.762 442 P CB 0.422 32.126 31.700 0.006 0.000 0.799 443 R N 4.102 124.606 120.500 0.006 0.000 2.573 443 R HA 0.468 4.843 4.340 0.058 0.000 0.272 443 R C -2.140 174.159 176.300 -0.003 0.000 1.009 443 R CA -1.937 54.164 56.100 0.002 0.000 1.059 443 R CB -0.033 30.268 30.300 0.002 0.000 1.112 443 R HN 0.321 nan 8.270 nan 0.000 0.517 444 P HA -0.054 nan 4.420 nan 0.000 0.269 444 P C -0.053 177.232 177.300 -0.023 0.000 1.211 444 P CA -0.017 63.078 63.100 -0.008 0.000 0.781 444 P CB 0.526 32.220 31.700 -0.009 0.000 0.877 445 N N 1.235 119.921 118.700 -0.023 0.000 2.120 445 N HA -0.163 4.612 4.740 0.058 0.000 0.188 445 N C 1.365 176.779 175.510 -0.160 0.000 1.024 445 N CA 1.464 54.470 53.050 -0.073 0.000 0.852 445 N CB -0.197 38.281 38.487 -0.014 0.000 1.003 445 N HN 0.578 nan 8.380 nan 0.000 0.424 446 E N 0.872 121.000 120.200 -0.119 0.000 2.110 446 E HA -0.141 4.243 4.350 0.058 0.000 0.193 446 E C 1.738 178.283 176.600 -0.091 0.000 0.988 446 E CA 0.685 57.012 56.400 -0.121 0.000 0.804 446 E CB -0.019 29.642 29.700 -0.064 0.000 0.745 446 E HN 0.431 nan 8.360 nan 0.000 0.458 447 E N -0.044 120.119 120.200 -0.062 0.000 2.072 447 E HA -0.172 4.213 4.350 0.058 0.000 0.191 447 E C 1.995 178.566 176.600 -0.048 0.000 0.985 447 E CA 0.910 57.282 56.400 -0.046 0.000 0.801 447 E CB 0.022 29.706 29.700 -0.028 0.000 0.750 447 E HN 0.271 nan 8.360 nan 0.000 0.452 448 C N 0.310 119.577 119.300 -0.055 0.000 2.432 448 C HA -0.038 4.457 4.460 0.058 0.000 0.280 448 C C 2.514 177.467 174.990 -0.062 0.000 1.353 448 C CA 0.251 59.242 59.018 -0.044 0.000 1.766 448 C CB -0.754 26.964 27.740 -0.037 0.000 1.924 448 C HN 0.431 nan 8.230 nan 0.000 0.509 449 L N 0.906 122.066 121.223 -0.105 0.000 2.072 449 L HA -0.177 4.198 4.340 0.058 0.000 0.205 449 L C 2.929 179.753 176.870 -0.076 0.000 1.079 449 L CA 1.661 56.432 54.840 -0.114 0.000 0.752 449 L CB -0.590 41.354 42.059 -0.191 0.000 0.906 449 L HN 0.490 nan 8.230 nan 0.000 0.436 450 Q N 0.100 119.858 119.800 -0.070 0.000 2.124 450 Q HA -0.206 4.169 4.340 0.058 0.000 0.202 450 Q C 2.004 177.970 176.000 -0.057 0.000 0.977 450 Q CA 1.793 57.561 55.803 -0.058 0.000 0.850 450 Q CB -0.463 28.243 28.738 -0.053 0.000 0.901 450 Q HN 0.459 nan 8.270 nan 0.000 0.429 451 I N 0.561 121.100 120.570 -0.052 0.000 2.252 451 I HA -0.226 3.979 4.170 0.058 0.000 0.245 451 I C 2.383 178.479 176.117 -0.036 0.000 1.102 451 I CA 0.889 62.158 61.300 -0.051 0.000 1.385 451 I CB -0.204 37.785 38.000 -0.017 0.000 1.064 451 I HN 0.304 nan 8.210 nan 0.000 0.414 452 L N 0.314 121.523 121.223 -0.024 0.000 2.093 452 L HA -0.107 4.268 4.340 0.058 0.000 0.208 452 L C 2.162 179.020 176.870 -0.020 0.000 1.085 452 L CA 1.740 56.573 54.840 -0.012 0.000 0.755 452 L CB -0.572 41.476 42.059 -0.018 0.000 0.904 452 L HN 0.326 nan 8.230 nan 0.000 0.435 453 G N -0.935 107.846 108.800 -0.032 0.000 3.042 453 G HA2 -0.129 3.866 3.960 0.058 0.000 0.212 453 G HA3 -0.129 3.866 3.960 0.058 0.000 0.212 453 G C 0.524 175.401 174.900 -0.037 0.000 1.166 453 G CA -0.292 44.790 45.100 -0.030 0.000 0.767 453 G HN 0.220 nan 8.290 nan 0.000 0.546 454 N N 1.186 119.855 118.700 -0.052 0.000 2.442 454 N HA 0.334 5.109 4.740 0.058 0.000 0.265 454 N C 1.287 176.758 175.510 -0.065 0.000 1.138 454 N CA 0.252 53.260 53.050 -0.071 0.000 0.956 454 N CB 1.624 40.044 38.487 -0.110 0.000 1.067 454 N HN -0.014 nan 8.380 nan 0.000 0.474 455 A N 3.603 126.391 122.820 -0.053 0.000 2.016 455 A HA -0.107 4.247 4.320 0.058 0.000 0.217 455 A C 1.412 178.974 177.584 -0.037 0.000 1.162 455 A CA 1.139 53.156 52.037 -0.034 0.000 0.662 455 A CB -0.299 18.687 19.000 -0.024 0.000 0.812 455 A HN 0.865 nan 8.150 nan 0.000 0.450 456 E N -0.863 119.295 120.200 -0.070 0.000 2.437 456 E HA 0.146 4.530 4.350 0.058 0.000 0.189 456 E C 0.916 177.417 176.600 -0.165 0.000 1.054 456 E CA 0.107 56.460 56.400 -0.079 0.000 0.874 456 E CB 0.157 29.809 29.700 -0.080 0.000 1.011 456 E HN 0.527 nan 8.360 nan 0.000 0.474 457 K N -0.084 120.200 120.400 -0.193 0.000 3.857 457 K HA 0.453 4.807 4.320 0.058 0.000 0.259 457 K C 0.641 177.293 176.600 0.086 0.000 1.373 457 K CA 0.037 56.135 56.287 -0.315 0.000 1.484 457 K CB 0.483 32.624 32.500 -0.598 0.000 2.418 457 K HN 0.147 nan 8.250 nan 0.000 0.500 458 G N 0.473 109.303 108.800 0.050 0.000 2.545 458 G HA2 -0.214 3.781 3.960 0.058 0.000 0.216 458 G HA3 -0.214 3.781 3.960 0.058 0.000 0.216 458 G C 0.502 175.481 174.900 0.133 0.000 1.314 458 G CA -0.002 45.148 45.100 0.084 0.000 0.906 458 G HN 0.464 nan 8.290 nan 0.000 0.563 459 A N -0.330 122.545 122.820 0.092 0.000 2.066 459 A HA 0.167 4.521 4.320 0.058 0.000 0.218 459 A C 2.138 179.768 177.584 0.076 0.000 1.157 459 A CA 2.323 54.402 52.037 0.070 0.000 0.670 459 A CB -0.369 18.653 19.000 0.037 0.000 0.804 459 A HN 0.841 nan 8.150 nan 0.000 0.453 460 K N -1.232 119.224 120.400 0.094 0.000 2.211 460 K HA -0.133 4.222 4.320 0.058 0.000 0.204 460 K C 0.474 177.018 176.600 -0.094 0.000 1.047 460 K CA 1.289 57.579 56.287 0.005 0.000 0.935 460 K CB -0.219 32.285 32.500 0.007 0.000 0.728 460 K HN 0.483 nan 8.250 nan 0.000 0.452 461 F N 0.620 120.566 119.950 -0.007 0.000 2.693 461 F HA 0.223 4.784 4.527 0.058 0.000 0.303 461 F C 0.370 176.165 175.800 -0.009 0.000 1.097 461 F CA -0.095 57.901 58.000 -0.007 0.000 1.330 461 F CB 0.346 39.340 39.000 -0.009 0.000 1.067 461 F HN -0.164 nan 8.300 nan 0.000 0.565 462 L N -0.517 120.774 121.223 0.112 0.000 2.334 462 L HA 0.448 4.823 4.340 0.058 0.000 0.272 462 L C 0.620 177.502 176.870 0.020 0.000 1.020 462 L CA -1.040 53.835 54.840 0.059 0.000 0.812 462 L CB 1.609 43.696 42.059 0.046 0.000 1.264 462 L HN -0.051 nan 8.230 nan 0.000 0.439 463 S N -0.917 114.790 115.700 0.013 0.000 2.632 463 S HA 0.139 4.644 4.470 0.058 0.000 0.267 463 S C 0.383 174.984 174.600 0.002 0.000 1.276 463 S CA -0.609 57.592 58.200 0.002 0.000 0.998 463 S CB 1.344 64.546 63.200 0.002 0.000 0.953 463 S HN 0.612 nan 8.310 nan 0.000 0.547 464 D N 1.573 121.972 120.400 -0.001 0.000 2.116 464 D HA -0.067 4.607 4.640 0.058 0.000 0.193 464 D C 2.196 178.494 176.300 -0.003 0.000 0.998 464 D CA 2.063 56.061 54.000 -0.003 0.000 0.836 464 D CB -0.801 39.996 40.800 -0.004 0.000 0.951 464 D HN 0.721 nan 8.370 nan 0.000 0.449 465 A N 0.541 123.360 122.820 -0.002 0.000 1.933 465 A HA -0.225 4.129 4.320 0.058 0.000 0.218 465 A C 2.040 179.626 177.584 0.003 0.000 1.175 465 A CA 1.625 53.662 52.037 -0.001 0.000 0.628 465 A CB -0.513 18.487 19.000 0.000 0.000 0.814 465 A HN 0.230 nan 8.150 nan 0.000 0.444 466 E N -0.507 119.696 120.200 0.005 0.000 2.072 466 E HA -0.075 4.310 4.350 0.058 0.000 0.190 466 E C 1.833 178.437 176.600 0.007 0.000 0.982 466 E CA 0.981 57.386 56.400 0.007 0.000 0.803 466 E CB -0.216 29.490 29.700 0.010 0.000 0.755 466 E HN 0.690 nan 8.360 nan 0.000 0.453 467 I N 0.855 121.428 120.570 0.005 0.000 2.286 467 I HA -0.265 3.939 4.170 0.058 0.000 0.248 467 I C 2.205 178.322 176.117 0.001 0.000 1.115 467 I CA 1.018 62.319 61.300 0.002 0.000 1.392 467 I CB -0.101 37.898 38.000 -0.001 0.000 1.065 467 I HN 0.117 nan 8.210 nan 0.000 0.418 468 I N 0.118 120.686 120.570 -0.002 0.000 2.252 468 I HA -0.304 3.901 4.170 0.058 0.000 0.245 468 I C 2.665 178.786 176.117 0.005 0.000 1.102 468 I CA 1.224 62.522 61.300 -0.004 0.000 1.385 468 I CB -0.359 37.635 38.000 -0.009 0.000 1.064 468 I HN 0.327 nan 8.210 nan 0.000 0.414 469 Q N 0.692 120.498 119.800 0.011 0.000 2.135 469 Q HA -0.239 4.135 4.340 0.058 0.000 0.204 469 Q C 2.219 178.245 176.000 0.044 0.000 0.981 469 Q CA 1.601 57.417 55.803 0.022 0.000 0.856 469 Q CB 0.095 28.845 28.738 0.020 0.000 0.902 469 Q HN 0.340 nan 8.270 nan 0.000 0.425 470 L N -0.386 120.865 121.223 0.046 0.000 2.109 470 L HA -0.110 4.264 4.340 0.058 0.000 0.207 470 L C 2.279 179.191 176.870 0.071 0.000 1.086 470 L CA 0.976 55.867 54.840 0.084 0.000 0.760 470 L CB -0.746 41.342 42.059 0.048 0.000 0.910 470 L HN 0.093 nan 8.230 nan 0.000 0.437 471 V N -0.410 119.519 119.914 0.026 0.000 2.358 471 V HA -0.263 3.892 4.120 0.058 0.000 0.246 471 V C 2.016 178.109 176.094 -0.001 0.000 1.047 471 V CA 1.824 64.125 62.300 0.002 0.000 1.035 471 V CB -0.702 31.114 31.823 -0.012 0.000 0.658 471 V HN 0.527 nan 8.190 nan 0.000 0.452 472 N N 0.242 118.944 118.700 0.004 0.000 2.309 472 N HA -0.048 4.727 4.740 0.058 0.000 0.182 472 N C 1.490 176.995 175.510 -0.009 0.000 1.018 472 N CA 0.978 54.026 53.050 -0.003 0.000 0.876 472 N CB -0.168 38.319 38.487 0.001 0.000 0.972 472 N HN 0.479 nan 8.380 nan 0.000 0.434 473 A N 0.586 123.409 122.820 0.004 0.000 2.307 473 A HA 0.105 4.459 4.320 0.058 0.000 0.218 473 A C 0.158 177.652 177.584 -0.150 0.000 1.228 473 A CA 0.042 52.063 52.037 -0.027 0.000 0.857 473 A CB 0.252 19.293 19.000 0.069 0.000 0.897 473 A HN 0.031 nan 8.150 nan 0.000 0.495 474 K N -0.282 120.059 120.400 -0.097 0.000 3.192 474 K HA -0.191 4.164 4.320 0.058 0.000 0.278 474 K C 0.089 176.582 176.600 -0.178 0.000 1.164 474 K CA 1.120 57.334 56.287 -0.122 0.000 0.816 474 K CB -2.437 29.988 32.500 -0.125 0.000 1.256 474 K HN 0.758 nan 8.250 nan 0.000 0.497 475 H N -0.543 118.513 119.070 -0.023 0.000 2.520 475 H HA 0.260 4.851 4.556 0.058 0.000 0.279 475 H C 0.880 176.183 175.328 -0.042 0.000 0.990 475 H CA 0.583 56.615 56.048 -0.026 0.000 1.288 475 H CB 0.632 30.381 29.762 -0.021 0.000 1.446 475 H HN 0.217 nan 8.280 nan 0.000 0.538 476 I N 2.350 122.954 120.570 0.056 0.000 2.436 476 I HA 0.257 4.462 4.170 0.058 0.000 0.289 476 I C -2.419 173.643 176.117 -0.092 0.000 1.010 476 I CA -2.208 59.072 61.300 -0.033 0.000 1.098 476 I CB 2.339 40.319 38.000 -0.034 0.000 1.266 476 I HN -0.202 nan 8.210 nan 0.000 0.434 477 P HA 0.105 nan 4.420 nan 0.000 0.271 477 P C 0.464 177.594 177.300 -0.283 0.000 1.216 477 P CA -0.185 62.753 63.100 -0.269 0.000 0.776 477 P CB 1.023 32.362 31.700 -0.602 0.000 0.881 478 A N 2.979 125.732 122.820 -0.112 0.000 2.019 478 A HA -0.208 4.147 4.320 0.058 0.000 0.219 478 A C 1.775 179.341 177.584 -0.029 0.000 1.164 478 A CA 1.533 53.542 52.037 -0.046 0.000 0.644 478 A CB -1.612 17.400 19.000 0.020 0.000 0.805 478 A HN 0.753 nan 8.150 nan 0.000 0.449 479 Y N -1.095 119.202 120.300 -0.005 0.000 2.395 479 Y HA 0.176 4.762 4.550 0.060 0.000 0.293 479 Y C 1.541 177.441 175.900 0.001 0.000 1.123 479 Y CA 1.063 59.160 58.100 -0.004 0.000 1.227 479 Y CB -0.232 38.226 38.460 -0.003 0.000 1.012 479 Y HN 0.105 nan 8.280 nan 0.000 0.552 480 K N 1.019 121.141 120.400 -0.462 0.000 2.505 480 K HA 0.139 4.494 4.320 0.058 0.000 0.192 480 K C 1.359 177.891 176.600 -0.114 0.000 1.025 480 K CA 0.178 56.305 56.287 -0.266 0.000 1.086 480 K CB -0.071 32.194 32.500 -0.391 0.000 0.840 480 K HN 0.445 nan 8.250 nan 0.000 0.514 481 L N 0.556 121.731 121.223 -0.081 0.000 2.191 481 L HA -0.183 4.192 4.340 0.058 0.000 0.212 481 L C 2.300 179.170 176.870 -0.000 0.000 1.103 481 L CA 1.042 55.860 54.840 -0.037 0.000 0.769 481 L CB -0.210 41.829 42.059 -0.033 0.000 0.908 481 L HN 0.171 nan 8.230 nan 0.000 0.438 482 E N 0.132 120.342 120.200 0.018 0.000 2.072 482 E HA -0.187 4.198 4.350 0.058 0.000 0.191 482 E C 2.042 178.686 176.600 0.074 0.000 0.985 482 E CA 1.825 58.255 56.400 0.051 0.000 0.801 482 E CB 0.023 29.752 29.700 0.048 0.000 0.750 482 E HN 0.473 nan 8.360 nan 0.000 0.452 483 T N -2.072 112.513 114.554 0.051 0.000 3.081 483 T HA 0.064 4.449 4.350 0.058 0.000 0.250 483 T C 1.428 176.147 174.700 0.031 0.000 1.100 483 T CA 0.067 62.197 62.100 0.050 0.000 1.038 483 T CB 0.112 69.007 68.868 0.045 0.000 0.962 483 T HN -0.017 nan 8.240 nan 0.000 0.516 484 L N 0.322 121.555 121.223 0.018 0.000 2.200 484 L HA 0.530 4.905 4.340 0.058 0.000 0.200 484 L C 0.823 177.705 176.870 0.021 0.000 1.072 484 L CA 0.477 55.323 54.840 0.011 0.000 0.787 484 L CB -0.194 41.861 42.059 -0.008 0.000 0.957 484 L HN 0.294 nan 8.230 nan 0.000 0.459 485 I N 0.049 120.634 120.570 0.025 0.000 2.496 485 I HA -0.021 4.183 4.170 0.058 0.000 0.285 485 I C 1.495 177.630 176.117 0.031 0.000 1.080 485 I CA 0.003 61.319 61.300 0.028 0.000 1.404 485 I CB 1.174 39.190 38.000 0.026 0.000 1.403 485 I HN 0.107 nan 8.210 nan 0.000 0.539 486 E N 3.361 123.572 120.200 0.018 0.000 2.072 486 E HA -0.116 4.269 4.350 0.058 0.000 0.190 486 E C 0.848 177.427 176.600 -0.035 0.000 0.982 486 E CA 0.964 57.363 56.400 -0.002 0.000 0.803 486 E CB 0.149 29.850 29.700 0.002 0.000 0.755 486 E HN 0.693 nan 8.360 nan 0.000 0.453 487 T N -2.255 112.292 114.554 -0.012 0.000 2.902 487 T HA 0.200 4.584 4.350 0.058 0.000 0.283 487 T C 0.662 175.400 174.700 0.064 0.000 1.009 487 T CA -0.354 61.736 62.100 -0.017 0.000 1.051 487 T CB 0.962 69.841 68.868 0.017 0.000 0.999 487 T HN 0.208 nan 8.240 nan 0.000 0.474 488 H N 1.039 120.151 119.070 0.070 0.000 2.357 488 H HA -0.008 4.583 4.556 0.059 0.000 0.301 488 H C 2.143 177.485 175.328 0.023 0.000 1.082 488 H CA 1.564 57.651 56.048 0.064 0.000 1.342 488 H CB 0.354 30.202 29.762 0.144 0.000 1.389 488 H HN 0.857 nan 8.280 nan 0.000 0.511 489 E N 1.192 121.541 120.200 0.249 0.000 2.153 489 E HA -0.189 4.196 4.350 0.058 0.000 0.194 489 E C 2.332 179.025 176.600 0.154 0.000 0.988 489 E CA 0.599 57.135 56.400 0.227 0.000 0.811 489 E CB 0.116 30.007 29.700 0.317 0.000 0.746 489 E HN 0.290 nan 8.360 nan 0.000 0.466 490 R N -0.363 120.207 120.500 0.115 0.000 2.115 490 R HA -0.073 4.301 4.340 0.058 0.000 0.230 490 R C 2.305 178.618 176.300 0.022 0.000 1.111 490 R CA 1.184 57.328 56.100 0.073 0.000 0.976 490 R CB -0.356 29.975 30.300 0.052 0.000 0.870 490 R HN 0.271 nan 8.270 nan 0.000 0.445 491 G N -0.040 108.770 108.800 0.018 0.000 2.418 491 G HA2 -0.206 3.789 3.960 0.058 0.000 0.217 491 G HA3 -0.206 3.789 3.960 0.058 0.000 0.217 491 G C 1.356 176.205 174.900 -0.086 0.000 1.158 491 G CA 0.804 45.893 45.100 -0.019 0.000 0.771 491 G HN 0.203 nan 8.290 nan 0.000 0.545 492 V N 0.819 120.649 119.914 -0.140 0.000 2.427 492 V HA -0.169 3.986 4.120 0.058 0.000 0.248 492 V C 3.032 178.956 176.094 -0.283 0.000 1.051 492 V CA 2.155 64.313 62.300 -0.236 0.000 1.048 492 V CB -0.271 31.345 31.823 -0.346 0.000 0.666 492 V HN 0.506 nan 8.190 nan 0.000 0.456 493 S N -0.240 115.334 115.700 -0.211 0.000 2.368 493 S HA -0.146 4.359 4.470 0.058 0.000 0.225 493 S C 1.922 176.408 174.600 -0.191 0.000 1.030 493 S CA 1.737 59.772 58.200 -0.274 0.000 0.999 493 S CB -0.313 62.881 63.200 -0.010 0.000 0.844 493 S HN 0.526 nan 8.310 nan 0.000 0.459 494 I N 0.736 121.240 120.570 -0.110 0.000 2.353 494 I HA -0.055 4.150 4.170 0.058 0.000 0.248 494 I C 2.800 178.861 176.117 -0.092 0.000 1.119 494 I CA 1.033 62.286 61.300 -0.080 0.000 1.417 494 I CB -0.306 37.666 38.000 -0.045 0.000 1.078 494 I HN 0.280 nan 8.210 nan 0.000 0.421 495 R N 1.162 121.598 120.500 -0.106 0.000 2.091 495 R HA -0.172 4.203 4.340 0.058 0.000 0.238 495 R C 2.427 178.658 176.300 -0.115 0.000 1.136 495 R CA 1.544 57.587 56.100 -0.097 0.000 0.959 495 R CB -0.084 30.157 30.300 -0.097 0.000 0.856 495 R HN 0.231 nan 8.270 nan 0.000 0.437 496 R N -0.208 120.186 120.500 -0.176 0.000 2.081 496 R HA -0.143 4.232 4.340 0.058 0.000 0.235 496 R C 2.479 178.699 176.300 -0.133 0.000 1.131 496 R CA 1.972 57.959 56.100 -0.188 0.000 0.960 496 R CB -0.205 29.900 30.300 -0.324 0.000 0.856 496 R HN 0.400 nan 8.270 nan 0.000 0.436 497 Q N 0.414 120.141 119.800 -0.121 0.000 2.079 497 Q HA -0.109 4.266 4.340 0.058 0.000 0.200 497 Q C 2.239 178.203 176.000 -0.059 0.000 0.974 497 Q CA 1.190 56.945 55.803 -0.080 0.000 0.840 497 Q CB -0.089 28.610 28.738 -0.064 0.000 0.898 497 Q HN 0.323 nan 8.270 nan 0.000 0.430 498 L N 0.162 121.351 121.223 -0.056 0.000 2.012 498 L HA -0.230 4.145 4.340 0.058 0.000 0.210 498 L C 2.383 179.230 176.870 -0.039 0.000 1.073 498 L CA 0.762 55.577 54.840 -0.041 0.000 0.748 498 L CB -0.484 41.553 42.059 -0.037 0.000 0.891 498 L HN 0.281 nan 8.230 nan 0.000 0.431 499 L N -0.783 120.410 121.223 -0.049 0.000 2.046 499 L HA -0.166 4.208 4.340 0.058 0.000 0.208 499 L C 2.553 179.399 176.870 -0.040 0.000 1.077 499 L CA 1.764 56.578 54.840 -0.043 0.000 0.747 499 L CB -0.518 41.509 42.059 -0.053 0.000 0.896 499 L HN 0.078 nan 8.230 nan 0.000 0.432 500 S N -0.443 115.228 115.700 -0.049 0.000 2.399 500 S HA -0.128 4.377 4.470 0.058 0.000 0.231 500 S C 1.831 176.413 174.600 -0.031 0.000 1.022 500 S CA 0.986 59.160 58.200 -0.043 0.000 0.983 500 S CB -0.273 62.896 63.200 -0.051 0.000 0.803 500 S HN 0.403 nan 8.310 nan 0.000 0.480 501 K N 1.346 121.729 120.400 -0.029 0.000 2.365 501 K HA 0.077 4.431 4.320 0.058 0.000 0.199 501 K C 1.566 178.156 176.600 -0.018 0.000 1.045 501 K CA 0.707 56.981 56.287 -0.022 0.000 0.962 501 K CB -0.090 32.398 32.500 -0.020 0.000 0.759 501 K HN 0.374 nan 8.250 nan 0.000 0.469 502 K N 0.339 120.728 120.400 -0.019 0.000 2.365 502 K HA 0.114 4.469 4.320 0.058 0.000 0.197 502 K C 0.732 177.324 176.600 -0.013 0.000 1.042 502 K CA 0.142 56.421 56.287 -0.014 0.000 0.987 502 K CB 0.160 32.652 32.500 -0.014 0.000 0.779 502 K HN 0.014 nan 8.250 nan 0.000 0.484 503 L N 1.058 122.271 121.223 -0.016 0.000 2.395 503 L HA 0.067 4.442 4.340 0.058 0.000 0.269 503 L C 1.775 178.638 176.870 -0.011 0.000 1.133 503 L CA -0.368 54.464 54.840 -0.013 0.000 0.812 503 L CB 1.371 43.421 42.059 -0.016 0.000 1.125 503 L HN 0.083 nan 8.230 nan 0.000 0.452 504 S N 0.194 115.889 115.700 -0.008 0.000 2.423 504 S HA -0.071 4.433 4.470 0.058 0.000 0.231 504 S C 0.746 175.342 174.600 -0.005 0.000 1.014 504 S CA 0.741 58.937 58.200 -0.006 0.000 0.965 504 S CB 0.047 63.245 63.200 -0.004 0.000 0.785 504 S HN 0.647 nan 8.310 nan 0.000 0.495 505 E N 1.780 121.977 120.200 -0.006 0.000 2.149 505 E HA 0.361 4.745 4.350 0.058 0.000 0.255 505 E C -2.333 174.260 176.600 -0.011 0.000 0.888 505 E CA -2.490 53.907 56.400 -0.006 0.000 0.742 505 E CB 1.825 31.525 29.700 -0.000 0.000 1.164 505 E HN 0.174 nan 8.360 nan 0.000 0.422 506 P HA -0.091 nan 4.420 nan 0.000 0.225 506 P C 0.935 178.217 177.300 -0.029 0.000 1.148 506 P CA 0.802 63.889 63.100 -0.022 0.000 0.779 506 P CB 0.305 31.992 31.700 -0.021 0.000 0.780 507 S N -1.624 114.060 115.700 -0.028 0.000 2.634 507 S HA 0.039 4.543 4.470 0.058 0.000 0.221 507 S C 1.684 176.260 174.600 -0.040 0.000 0.952 507 S CA 0.280 58.455 58.200 -0.042 0.000 0.930 507 S CB -1.134 62.041 63.200 -0.042 0.000 0.780 507 S HN 0.172 nan 8.310 nan 0.000 0.498 508 S N 2.046 117.733 115.700 -0.022 0.000 2.442 508 S HA 0.055 4.560 4.470 0.058 0.000 0.236 508 S C 1.511 176.105 174.600 -0.009 0.000 1.007 508 S CA 0.567 58.764 58.200 -0.005 0.000 0.965 508 S CB -0.794 62.406 63.200 -0.001 0.000 0.773 508 S HN 0.595 nan 8.310 nan 0.000 0.504 509 L N 0.967 122.170 121.223 -0.034 0.000 2.591 509 L HA 0.112 4.486 4.340 0.058 0.000 0.228 509 L C 2.774 179.610 176.870 -0.056 0.000 1.133 509 L CA 0.347 55.163 54.840 -0.039 0.000 0.880 509 L CB -0.542 41.482 42.059 -0.059 0.000 1.033 509 L HN 0.463 nan 8.230 nan 0.000 0.450 510 Q N 0.856 120.586 119.800 -0.116 0.000 2.082 510 Q HA -0.260 4.115 4.340 0.058 0.000 0.211 510 Q C 1.237 177.062 176.000 -0.292 0.000 1.002 510 Q CA 2.233 57.879 55.803 -0.261 0.000 0.868 510 Q CB -0.153 28.310 28.738 -0.458 0.000 0.931 510 Q HN 0.567 nan 8.270 nan 0.000 0.414 511 Y N -0.304 119.995 120.300 -0.002 0.000 2.493 511 Y HA 0.167 4.752 4.550 0.057 0.000 0.275 511 Y C -0.083 175.795 175.900 -0.037 0.000 1.183 511 Y CA -0.861 57.231 58.100 -0.013 0.000 1.258 511 Y CB 0.607 39.060 38.460 -0.011 0.000 1.108 511 Y HN 0.148 nan 8.280 nan 0.000 0.521 512 L N 4.640 125.896 121.223 0.056 0.000 2.283 512 L HA 0.376 4.751 4.340 0.058 0.000 0.287 512 L C -2.440 174.397 176.870 -0.054 0.000 1.073 512 L CA -2.327 52.500 54.840 -0.021 0.000 0.822 512 L CB 0.150 42.193 42.059 -0.027 0.000 1.186 512 L HN -0.158 nan 8.230 nan 0.000 0.436 513 P HA 0.166 nan 4.420 nan 0.000 0.277 513 P C -1.032 176.072 177.300 -0.326 0.000 1.240 513 P CA 0.110 63.035 63.100 -0.291 0.000 0.798 513 P CB 0.819 32.231 31.700 -0.480 0.000 0.979 514 Y N -1.037 119.187 120.300 -0.127 0.000 2.532 514 Y HA 0.404 4.989 4.550 0.058 0.000 0.282 514 Y C 0.548 176.706 175.900 0.430 0.000 1.013 514 Y CA -0.607 57.598 58.100 0.175 0.000 1.159 514 Y CB 0.101 38.639 38.460 0.130 0.000 1.393 514 Y HN 0.007 nan 8.280 nan 0.000 0.580 515 R N 2.638 122.972 120.500 -0.276 0.000 2.531 515 R HA 0.135 4.510 4.340 0.058 0.000 0.273 515 R C -0.434 175.924 176.300 0.096 0.000 1.070 515 R CA 0.332 56.297 56.100 -0.224 0.000 1.112 515 R CB 0.178 30.243 30.300 -0.392 0.000 1.049 515 R HN 0.333 nan 8.270 nan 0.000 0.508 516 D N 0.213 120.669 120.400 0.094 0.000 2.837 516 D HA -0.263 4.411 4.640 0.058 0.000 0.230 516 D C -0.727 175.597 176.300 0.039 0.000 1.152 516 D CA 1.250 55.287 54.000 0.062 0.000 0.736 516 D CB -1.379 39.437 40.800 0.028 0.000 1.084 516 D HN 0.449 nan 8.370 nan 0.000 0.429 517 Y N 1.013 121.250 120.300 -0.105 0.000 2.387 517 Y HA 0.398 4.982 4.550 0.058 0.000 0.330 517 Y C 0.439 176.077 175.900 -0.436 0.000 1.133 517 Y CA -1.268 56.602 58.100 -0.383 0.000 1.152 517 Y CB 1.020 39.120 38.460 -0.601 0.000 1.215 517 Y HN -0.238 nan 8.280 nan 0.000 0.466 518 N N 4.462 122.414 118.700 -1.246 0.000 2.895 518 N HA 0.006 4.781 4.740 0.058 0.000 0.277 518 N C -0.300 174.857 175.510 -0.590 0.000 1.185 518 N CA 0.378 52.997 53.050 -0.718 0.000 1.106 518 N CB -0.646 37.499 38.487 -0.571 0.000 1.422 518 N HN 0.720 nan 8.380 nan 0.000 0.521 519 Y N -0.118 120.171 120.300 -0.017 0.000 2.574 519 Y HA -0.160 4.424 4.550 0.057 0.000 0.294 519 Y C 2.427 178.363 175.900 0.060 0.000 1.142 519 Y CA 0.710 58.881 58.100 0.118 0.000 1.314 519 Y CB 0.063 38.624 38.460 0.168 0.000 0.991 519 Y HN 0.495 nan 8.280 nan 0.000 0.555 520 S N -0.141 115.717 115.700 0.262 0.000 2.402 520 S HA -0.142 4.363 4.470 0.058 0.000 0.229 520 S C 1.564 176.244 174.600 0.133 0.000 1.021 520 S CA 0.972 59.352 58.200 0.300 0.000 0.974 520 S CB -0.652 62.669 63.200 0.202 0.000 0.800 520 S HN 0.547 nan 8.310 nan 0.000 0.484 521 L N 0.718 121.969 121.223 0.046 0.000 2.558 521 L HA 0.223 4.598 4.340 0.058 0.000 0.225 521 L C 1.891 178.789 176.870 0.047 0.000 1.128 521 L CA 0.056 54.911 54.840 0.025 0.000 0.868 521 L CB -0.033 42.011 42.059 -0.026 0.000 1.006 521 L HN 0.246 nan 8.230 nan 0.000 0.454 522 V N -1.393 118.569 119.914 0.080 0.000 2.788 522 V HA 0.067 4.222 4.120 0.058 0.000 0.241 522 V C 1.053 177.185 176.094 0.063 0.000 1.083 522 V CA 0.295 62.663 62.300 0.113 0.000 1.103 522 V CB 0.068 32.037 31.823 0.243 0.000 0.800 522 V HN 0.198 nan 8.190 nan 0.000 0.476 523 M N 1.125 120.721 119.600 -0.007 0.000 2.246 523 M HA 0.425 4.940 4.480 0.058 0.000 0.350 523 M C 1.179 177.470 176.300 -0.015 0.000 1.406 523 M CA 0.880 56.128 55.300 -0.087 0.000 1.089 523 M CB -0.295 32.074 32.600 -0.386 0.000 1.782 523 M HN 0.381 nan 8.290 nan 0.000 0.457 524 G N 2.664 111.467 108.800 0.005 0.000 2.221 524 G HA2 -0.042 3.952 3.960 0.058 0.000 0.265 524 G HA3 -0.042 3.952 3.960 0.058 0.000 0.265 524 G C 0.398 175.315 174.900 0.029 0.000 1.041 524 G CA 0.552 45.667 45.100 0.025 0.000 0.807 524 G HN 1.223 nan 8.290 nan 0.000 0.502 525 A N -3.137 119.701 122.820 0.030 0.000 1.602 525 A HA 0.417 4.772 4.320 0.058 0.000 0.198 525 A C 1.620 179.225 177.584 0.035 0.000 1.957 525 A CA 1.551 53.607 52.037 0.032 0.000 1.550 525 A CB -0.282 18.738 19.000 0.035 0.000 1.537 525 A HN 0.938 nan 8.150 nan 0.000 0.312 526 C N -0.954 118.374 119.300 0.045 0.000 3.123 526 C HA 0.617 5.112 4.460 0.058 0.000 0.399 526 C C 0.514 175.536 174.990 0.054 0.000 1.320 526 C CA 0.199 59.248 59.018 0.052 0.000 1.949 526 C CB -0.171 27.611 27.740 0.070 0.000 2.692 526 C HN 0.712 nan 8.230 nan 0.000 0.623 527 C N 1.180 120.513 119.300 0.055 0.000 3.247 527 C HA 0.485 4.980 4.460 0.058 0.000 0.375 527 C C -1.683 173.330 174.990 0.038 0.000 1.102 527 C CA -0.409 58.640 59.018 0.053 0.000 1.227 527 C CB 1.021 28.807 27.740 0.077 0.000 1.586 527 C HN 0.432 nan 8.230 nan 0.000 0.544 528 E N 1.551 121.767 120.200 0.027 0.000 2.320 528 E HA 0.383 4.768 4.350 0.058 0.000 0.264 528 E C -0.298 176.308 176.600 0.011 0.000 0.923 528 E CA -0.483 55.927 56.400 0.016 0.000 0.796 528 E CB 1.385 31.095 29.700 0.016 0.000 1.262 528 E HN 0.781 nan 8.360 nan 0.000 0.428 529 N N -0.530 118.173 118.700 0.005 0.000 2.705 529 N HA -0.172 4.603 4.740 0.058 0.000 0.255 529 N C -0.753 174.744 175.510 -0.021 0.000 1.008 529 N CA 0.119 53.167 53.050 -0.004 0.000 0.742 529 N CB -1.041 37.451 38.487 0.007 0.000 0.906 529 N HN 0.083 nan 8.380 nan 0.000 0.541 530 V N 1.282 121.173 119.914 -0.038 0.000 2.508 530 V HA 0.138 4.293 4.120 0.058 0.000 0.281 530 V C 1.536 177.577 176.094 -0.088 0.000 1.041 530 V CA 0.136 62.414 62.300 -0.037 0.000 1.016 530 V CB 0.739 32.548 31.823 -0.022 0.000 0.984 530 V HN 0.423 nan 8.190 nan 0.000 0.478 531 I N 1.805 122.344 120.570 -0.052 0.000 4.025 531 I HA 0.777 4.982 4.170 0.058 0.000 0.336 531 I C 0.725 176.819 176.117 -0.039 0.000 1.390 531 I CA 0.264 61.510 61.300 -0.091 0.000 1.099 531 I CB 0.275 38.226 38.000 -0.082 0.000 1.049 531 I HN 0.707 nan 8.210 nan 0.000 0.394 532 G N 1.276 110.126 108.800 0.084 0.000 2.356 532 G HA2 0.216 4.211 3.960 0.058 0.000 0.266 532 G HA3 0.216 4.211 3.960 0.058 0.000 0.266 532 G C -1.863 173.145 174.900 0.180 0.000 1.312 532 G CA -0.268 44.939 45.100 0.178 0.000 0.922 532 G HN 0.412 nan 8.290 nan 0.000 0.480 533 Y N -2.441 117.866 120.300 0.010 0.000 2.588 533 Y HA 0.869 5.453 4.550 0.057 0.000 0.343 533 Y C -0.618 175.242 175.900 -0.067 0.000 1.065 533 Y CA -1.924 56.096 58.100 -0.134 0.000 1.038 533 Y CB 1.981 40.173 38.460 -0.446 0.000 1.297 533 Y HN 0.750 nan 8.280 nan 0.000 0.467 534 M N 4.338 124.012 119.600 0.124 0.000 2.044 534 M HA 0.563 5.078 4.480 0.058 0.000 0.333 534 M C -2.959 173.431 176.300 0.149 0.000 1.004 534 M CA -3.116 52.228 55.300 0.075 0.000 0.954 534 M CB 0.755 33.381 32.600 0.042 0.000 1.468 534 M HN 0.483 nan 8.290 nan 0.000 0.414 535 P HA 0.263 nan 4.420 nan 0.000 0.276 535 P C -1.118 176.229 177.300 0.079 0.000 1.264 535 P CA -0.141 63.051 63.100 0.154 0.000 0.769 535 P CB 0.059 31.862 31.700 0.172 0.000 0.840 536 I N 5.519 126.127 120.570 0.062 0.000 2.321 536 I HA 0.272 4.477 4.170 0.058 0.000 0.291 536 I C -2.007 174.131 176.117 0.036 0.000 0.998 536 I CA -3.203 58.122 61.300 0.042 0.000 1.227 536 I CB 0.511 38.532 38.000 0.036 0.000 1.368 536 I HN 0.145 nan 8.210 nan 0.000 0.466 537 P HA 0.074 nan 4.420 nan 0.000 0.264 537 P C -0.465 176.848 177.300 0.022 0.000 1.183 537 P CA 0.034 63.149 63.100 0.025 0.000 0.763 537 P CB 0.566 32.277 31.700 0.019 0.000 0.807 538 V N 3.518 123.445 119.914 0.021 0.000 2.357 538 V HA 0.618 4.773 4.120 0.058 0.000 0.284 538 V C 0.818 176.923 176.094 0.018 0.000 1.018 538 V CA -0.222 62.090 62.300 0.020 0.000 0.841 538 V CB 1.396 33.230 31.823 0.020 0.000 0.991 538 V HN 0.770 nan 8.190 nan 0.000 0.437 539 G N 3.255 112.065 108.800 0.017 0.000 2.552 539 G HA2 0.693 4.687 3.960 0.058 0.000 0.324 539 G HA3 0.693 4.687 3.960 0.058 0.000 0.324 539 G C -1.277 173.635 174.900 0.019 0.000 1.217 539 G CA -0.641 44.469 45.100 0.017 0.000 0.989 539 G HN 0.524 nan 8.290 nan 0.000 0.490 540 V N 0.254 120.180 119.914 0.020 0.000 2.483 540 V HA 0.671 4.825 4.120 0.058 0.000 0.297 540 V C 0.170 176.279 176.094 0.026 0.000 1.027 540 V CA -0.795 61.520 62.300 0.025 0.000 0.855 540 V CB 1.238 33.077 31.823 0.026 0.000 0.995 540 V HN 1.104 nan 8.190 nan 0.000 0.424 541 A N 3.524 126.361 122.820 0.029 0.000 2.292 541 A HA 1.018 5.372 4.320 0.058 0.000 0.319 541 A C 0.351 177.961 177.584 0.042 0.000 1.206 541 A CA 0.276 52.331 52.037 0.031 0.000 0.835 541 A CB 1.195 20.211 19.000 0.026 0.000 1.164 541 A HN 1.633 nan 8.150 nan 0.000 0.505 542 G N 1.571 110.395 108.800 0.041 0.000 2.324 542 G HA2 0.497 4.491 3.960 0.058 0.000 0.293 542 G HA3 0.497 4.491 3.960 0.058 0.000 0.293 542 G C -3.459 171.461 174.900 0.034 0.000 1.297 542 G CA -0.571 44.558 45.100 0.049 0.000 0.853 542 G HN 0.630 nan 8.290 nan 0.000 0.535 543 P HA 0.411 nan 4.420 nan 0.000 0.276 543 P C -0.499 176.836 177.300 0.059 0.000 1.230 543 P CA -0.348 62.775 63.100 0.038 0.000 0.776 543 P CB 1.598 33.302 31.700 0.007 0.000 0.888 544 L N 4.995 126.283 121.223 0.108 0.000 2.283 544 L HA 0.217 4.592 4.340 0.058 0.000 0.287 544 L C -0.556 176.403 176.870 0.148 0.000 1.073 544 L CA -0.234 54.687 54.840 0.134 0.000 0.822 544 L CB -0.289 41.877 42.059 0.178 0.000 1.186 544 L HN 0.364 nan 8.230 nan 0.000 0.436 545 C N 6.558 125.912 119.300 0.089 0.000 2.289 545 C HA 0.554 5.049 4.460 0.058 0.000 0.340 545 C C -0.084 174.965 174.990 0.098 0.000 1.152 545 C CA -0.664 58.392 59.018 0.062 0.000 1.650 545 C CB -0.880 26.878 27.740 0.029 0.000 2.203 545 C HN 0.697 nan 8.230 nan 0.000 0.511 546 L N 4.346 125.662 121.223 0.155 0.000 2.439 546 L HA 0.461 4.835 4.340 0.058 0.000 0.270 546 L C -0.347 176.635 176.870 0.186 0.000 0.972 546 L CA 0.474 55.430 54.840 0.193 0.000 0.836 546 L CB 0.974 43.209 42.059 0.293 0.000 1.255 546 L HN 0.683 nan 8.230 nan 0.000 0.404 547 D N 4.272 124.740 120.400 0.113 0.000 2.689 547 D HA -0.242 4.433 4.640 0.058 0.000 0.237 547 D C 0.302 176.636 176.300 0.058 0.000 1.148 547 D CA 1.299 55.351 54.000 0.086 0.000 0.656 547 D CB -0.460 40.403 40.800 0.105 0.000 1.050 547 D HN 0.970 nan 8.370 nan 0.000 0.426 548 E N -2.425 117.795 120.200 0.033 0.000 3.170 548 E HA -0.292 4.093 4.350 0.058 0.000 0.284 548 E C 0.165 176.740 176.600 -0.040 0.000 0.967 548 E CA 1.319 57.720 56.400 0.001 0.000 0.919 548 E CB -0.651 29.051 29.700 0.003 0.000 1.469 548 E HN 0.541 nan 8.360 nan 0.000 0.444 549 K N 0.194 120.553 120.400 -0.068 0.000 2.346 549 K HA 0.546 4.901 4.320 0.058 0.000 0.238 549 K C -0.358 176.046 176.600 -0.327 0.000 1.039 549 K CA -0.756 55.386 56.287 -0.240 0.000 0.861 549 K CB 1.529 33.808 32.500 -0.368 0.000 1.278 549 K HN -0.038 nan 8.250 nan 0.000 0.460 550 E N 1.012 120.904 120.200 -0.514 0.000 2.222 550 E HA 0.382 4.766 4.350 0.058 0.000 0.267 550 E C -1.314 174.921 176.600 -0.608 0.000 0.884 550 E CA -0.572 55.602 56.400 -0.376 0.000 0.764 550 E CB 1.543 31.132 29.700 -0.186 0.000 1.169 550 E HN 0.260 nan 8.360 nan 0.000 0.413 551 F N 1.153 121.105 119.950 0.004 0.000 2.540 551 F HA 0.247 4.809 4.527 0.059 0.000 0.317 551 F C 0.206 176.009 175.800 0.005 0.000 1.104 551 F CA -1.051 56.952 58.000 0.004 0.000 0.913 551 F CB 1.880 40.883 39.000 0.005 0.000 1.170 551 F HN 0.102 nan 8.300 nan 0.000 0.450 552 Q N 3.255 123.166 119.800 0.186 0.000 2.430 552 Q HA 0.342 4.717 4.340 0.058 0.000 0.245 552 Q C -0.773 175.291 176.000 0.107 0.000 1.021 552 Q CA -0.459 55.410 55.803 0.110 0.000 0.867 552 Q CB 1.865 30.642 28.738 0.066 0.000 1.210 552 Q HN 0.391 nan 8.270 nan 0.000 0.487 553 V N 5.836 125.802 119.914 0.088 0.000 2.385 553 V HA 0.260 4.415 4.120 0.058 0.000 0.269 553 V C -1.963 174.154 176.094 0.038 0.000 1.043 553 V CA -1.547 60.787 62.300 0.057 0.000 0.906 553 V CB 0.924 32.771 31.823 0.040 0.000 0.995 553 V HN 0.517 nan 8.190 nan 0.000 0.467 554 P HA 0.443 nan 4.420 nan 0.000 0.285 554 P C -0.923 176.391 177.300 0.023 0.000 1.259 554 P CA -0.471 62.645 63.100 0.027 0.000 0.794 554 P CB 1.007 32.722 31.700 0.025 0.000 0.940 555 M N 2.185 121.797 119.600 0.020 0.000 2.090 555 M HA 0.434 4.949 4.480 0.058 0.000 0.277 555 M C -0.557 175.753 176.300 0.016 0.000 0.935 555 M CA -0.639 54.670 55.300 0.015 0.000 0.966 555 M CB 2.355 34.957 32.600 0.004 0.000 1.635 555 M HN 0.271 nan 8.290 nan 0.000 0.446 556 A N 2.575 125.407 122.820 0.021 0.000 2.316 556 A HA 0.691 5.046 4.320 0.058 0.000 0.311 556 A C -0.093 177.501 177.584 0.016 0.000 1.339 556 A CA -0.134 51.916 52.037 0.022 0.000 0.960 556 A CB 0.372 19.389 19.000 0.029 0.000 1.152 556 A HN 0.733 nan 8.150 nan 0.000 0.547 557 T N 0.224 114.785 114.554 0.012 0.000 2.843 557 T HA 0.551 4.935 4.350 0.058 0.000 0.302 557 T C 0.576 175.281 174.700 0.009 0.000 1.232 557 T CA 0.357 62.461 62.100 0.007 0.000 1.009 557 T CB 1.459 70.326 68.868 -0.002 0.000 1.254 557 T HN 0.880 nan 8.240 nan 0.000 0.504 558 T N -0.727 113.830 114.554 0.006 0.000 3.132 558 T HA 0.385 4.770 4.350 0.058 0.000 0.274 558 T C 0.245 174.947 174.700 0.004 0.000 1.011 558 T CA -0.334 61.769 62.100 0.006 0.000 0.899 558 T CB -0.022 68.849 68.868 0.005 0.000 1.089 558 T HN 0.564 nan 8.240 nan 0.000 0.543 559 E N 1.407 121.610 120.200 0.005 0.000 2.167 559 E HA 0.507 4.891 4.350 0.058 0.000 0.284 559 E C 0.466 177.073 176.600 0.011 0.000 1.016 559 E CA -0.760 55.645 56.400 0.008 0.000 0.817 559 E CB 0.656 30.363 29.700 0.011 0.000 1.080 559 E HN 0.488 nan 8.360 nan 0.000 0.397 560 G N 2.586 111.392 108.800 0.010 0.000 2.380 560 G HA2 0.071 4.066 3.960 0.058 0.000 0.242 560 G HA3 0.071 4.066 3.960 0.058 0.000 0.242 560 G C 0.491 175.401 174.900 0.016 0.000 1.298 560 G CA -0.081 45.025 45.100 0.010 0.000 0.878 560 G HN 0.931 nan 8.290 nan 0.000 0.542 561 C N 1.194 120.504 119.300 0.018 0.000 4.784 561 C HA -0.179 4.316 4.460 0.058 0.000 0.261 561 C C 2.254 177.265 174.990 0.036 0.000 1.492 561 C CA 0.499 59.531 59.018 0.024 0.000 1.622 561 C CB -2.193 25.560 27.740 0.021 0.000 1.855 561 C HN 0.843 nan 8.230 nan 0.000 0.662 562 L N 1.140 122.384 121.223 0.035 0.000 2.072 562 L HA 0.009 4.383 4.340 0.058 0.000 0.205 562 L C 2.249 179.139 176.870 0.033 0.000 1.079 562 L CA 2.479 57.346 54.840 0.045 0.000 0.752 562 L CB -0.444 41.628 42.059 0.022 0.000 0.906 562 L HN 0.306 nan 8.230 nan 0.000 0.436 563 V N 0.056 119.983 119.914 0.021 0.000 2.358 563 V HA -0.216 3.938 4.120 0.058 0.000 0.246 563 V C 2.790 178.898 176.094 0.024 0.000 1.047 563 V CA 1.498 63.808 62.300 0.018 0.000 1.035 563 V CB -1.366 30.466 31.823 0.015 0.000 0.658 563 V HN 0.574 nan 8.190 nan 0.000 0.452 564 A N -0.627 122.208 122.820 0.025 0.000 1.902 564 A HA -0.235 4.120 4.320 0.058 0.000 0.217 564 A C 2.563 180.165 177.584 0.031 0.000 1.181 564 A CA 2.280 54.332 52.037 0.025 0.000 0.623 564 A CB -0.809 18.204 19.000 0.022 0.000 0.818 564 A HN 0.463 nan 8.150 nan 0.000 0.443 565 S N -1.004 114.721 115.700 0.041 0.000 2.356 565 S HA -0.139 4.365 4.470 0.058 0.000 0.223 565 S C 2.077 176.712 174.600 0.060 0.000 1.032 565 S CA 2.166 60.397 58.200 0.052 0.000 1.005 565 S CB -0.603 62.640 63.200 0.073 0.000 0.867 565 S HN 0.624 nan 8.310 nan 0.000 0.449 566 T N 1.843 116.433 114.554 0.060 0.000 2.788 566 T HA -0.089 4.296 4.350 0.058 0.000 0.268 566 T C 1.716 176.438 174.700 0.038 0.000 1.044 566 T CA 1.574 63.703 62.100 0.049 0.000 1.139 566 T CB -0.644 68.236 68.868 0.020 0.000 0.867 566 T HN 0.526 nan 8.240 nan 0.000 0.454 567 N N 0.933 119.653 118.700 0.033 0.000 2.244 567 N HA -0.054 4.721 4.740 0.058 0.000 0.183 567 N C 1.895 177.422 175.510 0.028 0.000 1.016 567 N CA 0.933 54.001 53.050 0.029 0.000 0.866 567 N CB -0.130 38.373 38.487 0.026 0.000 0.980 567 N HN 0.300 nan 8.380 nan 0.000 0.430 568 R N -0.519 119.998 120.500 0.029 0.000 2.081 568 R HA -0.038 4.337 4.340 0.058 0.000 0.235 568 R C 2.107 178.423 176.300 0.026 0.000 1.131 568 R CA 1.541 57.656 56.100 0.025 0.000 0.960 568 R CB -0.714 29.600 30.300 0.024 0.000 0.856 568 R HN 0.323 nan 8.270 nan 0.000 0.436 569 G N 0.142 108.961 108.800 0.032 0.000 2.442 569 G HA2 -0.289 3.705 3.960 0.058 0.000 0.219 569 G HA3 -0.289 3.705 3.960 0.058 0.000 0.219 569 G C 1.524 176.440 174.900 0.028 0.000 1.141 569 G CA 1.004 46.123 45.100 0.031 0.000 0.763 569 G HN 0.430 nan 8.290 nan 0.000 0.554 570 C N -0.265 119.054 119.300 0.031 0.000 2.429 570 C HA 0.061 4.556 4.460 0.058 0.000 0.277 570 C C 2.855 177.861 174.990 0.028 0.000 1.262 570 C CA 0.927 59.964 59.018 0.033 0.000 1.733 570 C CB -0.665 27.098 27.740 0.038 0.000 2.010 570 C HN 0.503 nan 8.230 nan 0.000 0.483 571 R N 1.764 122.278 120.500 0.024 0.000 2.073 571 R HA -0.072 4.303 4.340 0.058 0.000 0.234 571 R C 2.167 178.478 176.300 0.018 0.000 1.134 571 R CA 2.167 58.279 56.100 0.019 0.000 0.952 571 R CB -0.836 29.474 30.300 0.017 0.000 0.850 571 R HN 0.437 nan 8.270 nan 0.000 0.433 572 A N 0.231 123.061 122.820 0.017 0.000 1.908 572 A HA -0.130 4.225 4.320 0.058 0.000 0.218 572 A C 2.311 179.904 177.584 0.016 0.000 1.181 572 A CA 1.767 53.813 52.037 0.015 0.000 0.627 572 A CB -0.618 18.390 19.000 0.014 0.000 0.818 572 A HN 0.388 nan 8.150 nan 0.000 0.445 573 I N -0.560 120.021 120.570 0.018 0.000 2.252 573 I HA -0.159 4.046 4.170 0.058 0.000 0.245 573 I C 2.668 178.798 176.117 0.022 0.000 1.102 573 I CA 1.141 62.453 61.300 0.019 0.000 1.385 573 I CB -0.497 37.517 38.000 0.023 0.000 1.064 573 I HN 0.389 nan 8.210 nan 0.000 0.414 574 G N 0.607 109.420 108.800 0.022 0.000 2.422 574 G HA2 -0.122 3.873 3.960 0.058 0.000 0.218 574 G HA3 -0.122 3.873 3.960 0.058 0.000 0.218 574 G C 1.638 176.546 174.900 0.014 0.000 1.140 574 G CA 0.310 45.421 45.100 0.018 0.000 0.775 574 G HN 0.273 nan 8.290 nan 0.000 0.545 575 L N 0.584 121.816 121.223 0.014 0.000 2.492 575 L HA 0.180 4.555 4.340 0.058 0.000 0.223 575 L C 2.529 179.408 176.870 0.015 0.000 1.132 575 L CA 0.442 55.290 54.840 0.013 0.000 0.850 575 L CB 0.162 42.228 42.059 0.012 0.000 0.966 575 L HN 0.296 nan 8.230 nan 0.000 0.454 576 G N -1.205 107.606 108.800 0.017 0.000 3.233 576 G HA2 0.316 4.310 3.960 0.058 0.000 0.227 576 G HA3 0.316 4.310 3.960 0.058 0.000 0.227 576 G C 1.201 176.115 174.900 0.024 0.000 1.175 576 G CA 0.455 45.568 45.100 0.021 0.000 0.781 576 G HN 0.420 nan 8.290 nan 0.000 0.542 577 G N -1.479 107.333 108.800 0.020 0.000 2.176 577 G HA2 0.293 4.288 3.960 0.058 0.000 0.253 577 G HA3 0.293 4.288 3.960 0.058 0.000 0.253 577 G C 0.884 175.798 174.900 0.024 0.000 0.979 577 G CA 0.512 45.624 45.100 0.021 0.000 0.641 577 G HN 2.150 nan 8.290 nan 0.000 0.530 578 G N -1.410 107.406 108.800 0.026 0.000 2.612 578 G HA2 0.525 4.519 3.960 0.058 0.000 0.686 578 G HA3 0.525 4.519 3.960 0.058 0.000 0.686 578 G C -0.077 174.844 174.900 0.035 0.000 1.274 578 G CA 0.777 45.896 45.100 0.031 0.000 0.849 578 G HN 2.218 nan 8.290 nan 0.000 0.595 579 A N -0.192 122.653 122.820 0.041 0.000 2.320 579 A HA 0.972 5.327 4.320 0.058 0.000 0.334 579 A C 0.334 177.946 177.584 0.047 0.000 1.147 579 A CA 0.429 52.488 52.037 0.037 0.000 0.820 579 A CB 1.597 20.616 19.000 0.032 0.000 1.218 579 A HN 1.959 nan 8.150 nan 0.000 0.482 580 S N 0.335 116.061 115.700 0.042 0.000 2.526 580 S HA 0.779 5.283 4.470 0.058 0.000 0.293 580 S C -0.321 174.300 174.600 0.035 0.000 1.092 580 S CA -0.393 57.834 58.200 0.045 0.000 0.980 580 S CB 1.624 64.853 63.200 0.049 0.000 1.048 580 S HN 1.351 nan 8.310 nan 0.000 0.483 581 S N 2.157 117.877 115.700 0.032 0.000 2.595 581 S HA 0.840 5.345 4.470 0.058 0.000 0.281 581 S C -1.479 173.130 174.600 0.015 0.000 1.117 581 S CA -1.118 57.092 58.200 0.018 0.000 0.873 581 S CB 1.578 64.783 63.200 0.008 0.000 1.108 581 S HN 0.520 nan 8.310 nan 0.000 0.477 582 R N 0.881 121.384 120.500 0.004 0.000 2.564 582 R HA 0.458 4.833 4.340 0.058 0.000 0.284 582 R C -1.516 174.778 176.300 -0.011 0.000 1.031 582 R CA -0.677 55.423 56.100 -0.000 0.000 0.904 582 R CB 1.759 32.060 30.300 0.001 0.000 1.199 582 R HN 0.631 nan 8.270 nan 0.000 0.443 583 V N 5.235 125.142 119.914 -0.012 0.000 2.470 583 V HA 0.112 4.267 4.120 0.058 0.000 0.276 583 V C 1.605 177.687 176.094 -0.021 0.000 1.040 583 V CA 0.170 62.459 62.300 -0.019 0.000 1.008 583 V CB 0.701 32.513 31.823 -0.018 0.000 0.990 583 V HN 0.628 nan 8.190 nan 0.000 0.477 584 L N 4.054 125.260 121.223 -0.030 0.000 2.357 584 L HA 0.521 4.896 4.340 0.058 0.000 0.211 584 L C 0.917 177.765 176.870 -0.036 0.000 1.075 584 L CA 0.756 55.575 54.840 -0.035 0.000 0.830 584 L CB 0.014 42.044 42.059 -0.049 0.000 0.996 584 L HN 0.724 nan 8.230 nan 0.000 0.467 585 A N -0.827 121.971 122.820 -0.037 0.000 2.572 585 A HA 0.640 4.995 4.320 0.058 0.000 0.295 585 A C -1.910 175.659 177.584 -0.024 0.000 1.072 585 A CA -0.354 51.663 52.037 -0.033 0.000 0.691 585 A CB 1.937 20.909 19.000 -0.046 0.000 1.291 585 A HN -0.032 nan 8.150 nan 0.000 0.404 586 D N -0.304 120.087 120.400 -0.016 0.000 2.890 586 D HA 0.583 5.258 4.640 0.058 0.000 0.233 586 D C -0.541 175.761 176.300 0.004 0.000 1.306 586 D CA 0.875 54.870 54.000 -0.009 0.000 0.929 586 D CB 1.676 42.469 40.800 -0.011 0.000 1.512 586 D HN 1.477 nan 8.370 nan 0.000 0.568 587 G N 2.535 111.342 108.800 0.011 0.000 1.843 587 G HA2 0.339 4.333 3.960 0.058 0.000 0.278 587 G HA3 0.339 4.333 3.960 0.058 0.000 0.278 587 G C -0.807 174.118 174.900 0.040 0.000 1.708 587 G CA -0.933 44.187 45.100 0.032 0.000 0.918 587 G HN 0.378 nan 8.290 nan 0.000 0.661 588 M N 2.477 122.113 119.600 0.062 0.000 2.245 588 M HA 0.696 5.211 4.480 0.058 0.000 0.330 588 M C 0.864 177.226 176.300 0.103 0.000 1.098 588 M CA -0.000 55.344 55.300 0.074 0.000 1.172 588 M CB 0.700 33.348 32.600 0.081 0.000 1.467 588 M HN 0.926 nan 8.290 nan 0.000 0.454 589 T N 1.864 116.479 114.554 0.101 0.000 2.916 589 T HA 0.861 5.245 4.350 0.058 0.000 0.292 589 T C -0.971 173.826 174.700 0.163 0.000 1.064 589 T CA -1.060 61.120 62.100 0.134 0.000 1.011 589 T CB 1.681 70.596 68.868 0.078 0.000 1.152 589 T HN 0.795 nan 8.240 nan 0.000 0.510 590 R N -0.438 120.202 120.500 0.233 0.000 2.604 590 R HA 0.653 5.028 4.340 0.058 0.000 0.281 590 R C -0.489 176.014 176.300 0.338 0.000 1.020 590 R CA -0.330 55.915 56.100 0.242 0.000 0.899 590 R CB 1.839 32.272 30.300 0.222 0.000 1.205 590 R HN 1.117 nan 8.270 nan 0.000 0.450 591 G N 5.032 114.017 108.800 0.309 0.000 4.519 591 G HA2 0.313 4.308 3.960 0.058 0.000 0.336 591 G HA3 0.313 4.308 3.960 0.058 0.000 0.336 591 G C -2.574 172.564 174.900 0.398 0.000 1.491 591 G CA -1.171 44.173 45.100 0.406 0.000 1.008 591 G HN 0.443 nan 8.290 nan 0.000 0.515 592 P HA 0.169 nan 4.420 nan 0.000 0.270 592 P C -0.125 177.277 177.300 0.171 0.000 1.223 592 P CA -0.155 63.092 63.100 0.245 0.000 0.785 592 P CB 2.335 34.171 31.700 0.226 0.000 0.923 593 V N 3.524 123.461 119.914 0.039 0.000 2.417 593 V HA 0.421 4.575 4.120 0.058 0.000 0.291 593 V C -0.093 175.905 176.094 -0.161 0.000 1.024 593 V CA -0.663 61.489 62.300 -0.246 0.000 0.861 593 V CB 1.307 32.915 31.823 -0.359 0.000 0.985 593 V HN 0.453 nan 8.190 nan 0.000 0.436 594 V N 5.690 125.484 119.914 -0.200 0.000 3.019 594 V HA 0.808 4.962 4.120 0.058 0.000 0.317 594 V C -0.620 175.375 176.094 -0.164 0.000 1.094 594 V CA -0.981 61.250 62.300 -0.116 0.000 1.000 594 V CB 2.237 34.032 31.823 -0.046 0.000 1.060 594 V HN 0.879 nan 8.190 nan 0.000 0.443 595 R N 2.674 123.112 120.500 -0.103 0.000 2.621 595 R HA 0.666 5.040 4.340 0.058 0.000 0.292 595 R C -1.594 174.658 176.300 -0.079 0.000 0.969 595 R CA -0.728 55.314 56.100 -0.097 0.000 0.887 595 R CB 2.045 32.305 30.300 -0.067 0.000 1.180 595 R HN 0.604 nan 8.270 nan 0.000 0.450 596 L N 2.853 124.024 121.223 -0.087 0.000 2.313 596 L HA 0.433 4.807 4.340 0.058 0.000 0.268 596 L C -1.467 175.372 176.870 -0.052 0.000 1.010 596 L CA -2.358 52.434 54.840 -0.079 0.000 0.814 596 L CB 1.572 43.565 42.059 -0.110 0.000 1.304 596 L HN 0.228 nan 8.230 nan 0.000 0.441 597 P HA -0.048 nan 4.420 nan 0.000 0.215 597 P C -0.178 177.108 177.300 -0.023 0.000 1.153 597 P CA 1.475 64.560 63.100 -0.024 0.000 0.853 597 P CB 0.353 32.044 31.700 -0.016 0.000 0.788 598 R N -2.379 118.104 120.500 -0.028 0.000 2.854 598 R HA 0.620 4.995 4.340 0.058 0.000 0.271 598 R C 0.901 177.181 176.300 -0.034 0.000 0.994 598 R CA -0.485 55.601 56.100 -0.024 0.000 0.945 598 R CB 1.102 31.393 30.300 -0.015 0.000 1.194 598 R HN -0.195 nan 8.270 nan 0.000 0.476 599 A N 0.410 123.214 122.820 -0.028 0.000 2.019 599 A HA -0.117 4.237 4.320 0.058 0.000 0.219 599 A C 1.683 179.247 177.584 -0.032 0.000 1.164 599 A CA 1.263 53.281 52.037 -0.031 0.000 0.644 599 A CB -0.619 18.369 19.000 -0.020 0.000 0.805 599 A HN 0.789 nan 8.150 nan 0.000 0.449 600 C N -0.148 119.139 119.300 -0.022 0.000 2.422 600 C HA -0.078 4.417 4.460 0.058 0.000 0.279 600 C C 2.186 177.161 174.990 -0.023 0.000 1.305 600 C CA 1.028 60.036 59.018 -0.015 0.000 1.757 600 C CB -0.975 26.763 27.740 -0.003 0.000 1.962 600 C HN 0.608 nan 8.230 nan 0.000 0.499 601 D N 0.982 121.360 120.400 -0.037 0.000 2.162 601 D HA -0.068 4.607 4.640 0.058 0.000 0.203 601 D C 2.292 178.510 176.300 -0.138 0.000 0.967 601 D CA 1.636 55.600 54.000 -0.061 0.000 0.840 601 D CB -0.541 40.230 40.800 -0.048 0.000 0.972 601 D HN 0.611 nan 8.370 nan 0.000 0.482 602 S N 1.356 116.983 115.700 -0.122 0.000 2.368 602 S HA -0.096 4.408 4.470 0.058 0.000 0.225 602 S C 2.263 176.784 174.600 -0.131 0.000 1.030 602 S CA 1.155 59.265 58.200 -0.149 0.000 0.999 602 S CB -0.426 62.706 63.200 -0.113 0.000 0.844 602 S HN 0.233 nan 8.310 nan 0.000 0.459 603 A N 1.809 124.579 122.820 -0.082 0.000 1.940 603 A HA -0.145 4.210 4.320 0.058 0.000 0.219 603 A C 2.213 179.772 177.584 -0.042 0.000 1.176 603 A CA 1.686 53.691 52.037 -0.053 0.000 0.631 603 A CB -0.855 18.128 19.000 -0.028 0.000 0.814 603 A HN 0.693 nan 8.150 nan 0.000 0.446 604 E N -0.255 119.917 120.200 -0.048 0.000 2.077 604 E HA -0.129 4.256 4.350 0.058 0.000 0.193 604 E C 1.893 178.464 176.600 -0.048 0.000 0.989 604 E CA 1.416 57.820 56.400 0.006 0.000 0.800 604 E CB -0.092 29.640 29.700 0.054 0.000 0.746 604 E HN 0.354 nan 8.360 nan 0.000 0.452 605 V N 1.616 121.337 119.914 -0.323 0.000 2.358 605 V HA -0.236 3.919 4.120 0.058 0.000 0.246 605 V C 2.532 178.559 176.094 -0.111 0.000 1.047 605 V CA 1.885 63.863 62.300 -0.536 0.000 1.035 605 V CB -0.512 30.853 31.823 -0.764 0.000 0.658 605 V HN 0.256 nan 8.190 nan 0.000 0.452 606 K N 0.346 120.695 120.400 -0.085 0.000 2.026 606 K HA -0.199 4.156 4.320 0.058 0.000 0.208 606 K C 2.197 178.814 176.600 0.028 0.000 1.048 606 K CA 1.733 58.002 56.287 -0.030 0.000 0.929 606 K CB -0.313 32.154 32.500 -0.055 0.000 0.713 606 K HN 0.427 nan 8.250 nan 0.000 0.439 607 A N 0.239 123.088 122.820 0.049 0.000 1.933 607 A HA -0.188 4.166 4.320 0.058 0.000 0.218 607 A C 1.906 179.570 177.584 0.134 0.000 1.175 607 A CA 1.313 53.391 52.037 0.069 0.000 0.628 607 A CB -0.966 18.075 19.000 0.070 0.000 0.814 607 A HN 0.696 nan 8.150 nan 0.000 0.444 608 W N 0.537 121.854 121.300 0.027 0.000 2.358 608 W HA -0.118 4.576 4.660 0.057 0.000 0.303 608 W C 1.617 178.169 176.519 0.055 0.000 1.208 608 W CA 1.792 59.188 57.345 0.085 0.000 1.274 608 W CB -0.161 29.443 29.460 0.240 0.000 1.138 608 W HN 0.246 nan 8.180 nan 0.000 0.515 609 L N 0.262 121.699 121.223 0.357 0.000 2.362 609 L HA -0.109 4.266 4.340 0.058 0.000 0.219 609 L C 1.926 178.818 176.870 0.037 0.000 1.134 609 L CA 1.154 56.126 54.840 0.221 0.000 0.807 609 L CB -0.582 41.599 42.059 0.205 0.000 0.927 609 L HN 0.031 nan 8.230 nan 0.000 0.447 610 E N -0.630 119.562 120.200 -0.013 0.000 2.447 610 E HA -0.019 4.366 4.350 0.058 0.000 0.195 610 E C 0.817 177.357 176.600 -0.100 0.000 1.028 610 E CA 0.240 56.592 56.400 -0.079 0.000 0.876 610 E CB 0.286 29.946 29.700 -0.066 0.000 0.885 610 E HN 0.454 nan 8.360 nan 0.000 0.500 611 T N -1.004 113.475 114.554 -0.124 0.000 2.899 611 T HA 0.054 4.438 4.350 0.058 0.000 0.295 611 T C 1.454 176.070 174.700 -0.139 0.000 1.033 611 T CA -0.078 61.931 62.100 -0.152 0.000 1.084 611 T CB 1.671 70.406 68.868 -0.221 0.000 0.979 611 T HN -0.012 nan 8.240 nan 0.000 0.532 612 S N 1.080 116.724 115.700 -0.094 0.000 2.402 612 S HA -0.156 4.348 4.470 0.058 0.000 0.229 612 S C 1.688 176.255 174.600 -0.055 0.000 1.021 612 S CA 0.804 58.990 58.200 -0.024 0.000 0.974 612 S CB -0.472 62.718 63.200 -0.017 0.000 0.800 612 S HN 0.892 nan 8.310 nan 0.000 0.484 613 E N 1.668 121.768 120.200 -0.168 0.000 2.170 613 E HA 0.076 4.461 4.350 0.058 0.000 0.191 613 E C 2.162 178.503 176.600 -0.431 0.000 0.981 613 E CA 0.960 57.228 56.400 -0.219 0.000 0.830 613 E CB -1.137 28.453 29.700 -0.182 0.000 0.775 613 E HN 0.560 nan 8.360 nan 0.000 0.470 614 G N 1.200 109.544 108.800 -0.761 0.000 2.404 614 G HA2 -0.266 3.728 3.960 0.058 0.000 0.215 614 G HA3 -0.266 3.728 3.960 0.058 0.000 0.215 614 G C 1.369 175.884 174.900 -0.642 0.000 1.174 614 G CA 0.746 44.919 45.100 -1.545 0.000 0.780 614 G HN 0.284 nan 8.290 nan 0.000 0.537 615 F N 2.610 122.323 119.950 -0.396 0.000 2.134 615 F HA 0.055 4.615 4.527 0.056 0.000 0.299 615 F C 2.713 178.460 175.800 -0.089 0.000 1.097 615 F CA 1.250 59.156 58.000 -0.158 0.000 1.264 615 F CB -0.386 38.537 39.000 -0.129 0.000 1.001 615 F HN 0.221 nan 8.300 nan 0.000 0.479 616 A N -0.295 122.373 122.820 -0.253 0.000 1.972 616 A HA -0.094 4.261 4.320 0.058 0.000 0.219 616 A C 2.318 179.784 177.584 -0.197 0.000 1.169 616 A CA 1.752 53.625 52.037 -0.274 0.000 0.635 616 A CB -1.336 17.597 19.000 -0.112 0.000 0.810 616 A HN 0.286 nan 8.150 nan 0.000 0.446 617 V N 0.353 120.184 119.914 -0.139 0.000 2.427 617 V HA -0.189 3.966 4.120 0.058 0.000 0.248 617 V C 2.335 178.458 176.094 0.049 0.000 1.051 617 V CA 1.498 63.793 62.300 -0.007 0.000 1.048 617 V CB -0.501 31.345 31.823 0.038 0.000 0.666 617 V HN 0.506 nan 8.190 nan 0.000 0.456 618 I N 0.116 120.702 120.570 0.026 0.000 2.406 618 I HA -0.146 4.058 4.170 0.058 0.000 0.249 618 I C 2.355 178.493 176.117 0.035 0.000 1.122 618 I CA 1.476 62.850 61.300 0.124 0.000 1.431 618 I CB -1.129 37.007 38.000 0.227 0.000 1.087 618 I HN 0.344 nan 8.210 nan 0.000 0.424 619 K N 1.188 121.431 120.400 -0.262 0.000 2.097 619 K HA -0.226 4.129 4.320 0.058 0.000 0.206 619 K C 2.105 178.682 176.600 -0.039 0.000 1.049 619 K CA 1.531 57.650 56.287 -0.280 0.000 0.933 619 K CB -0.014 32.084 32.500 -0.671 0.000 0.717 619 K HN 0.273 nan 8.250 nan 0.000 0.442 620 E N -0.104 120.073 120.200 -0.039 0.000 2.077 620 E HA -0.205 4.180 4.350 0.058 0.000 0.193 620 E C 1.790 178.430 176.600 0.068 0.000 0.989 620 E CA 1.072 57.484 56.400 0.020 0.000 0.800 620 E CB -0.144 29.567 29.700 0.018 0.000 0.746 620 E HN 0.432 nan 8.360 nan 0.000 0.452 621 A N 0.666 123.545 122.820 0.098 0.000 1.877 621 A HA -0.184 4.171 4.320 0.058 0.000 0.216 621 A C 2.033 179.686 177.584 0.114 0.000 1.186 621 A CA 1.363 53.464 52.037 0.107 0.000 0.620 621 A CB -0.972 18.111 19.000 0.138 0.000 0.822 621 A HN 0.504 nan 8.150 nan 0.000 0.443 622 F N 0.975 120.940 119.950 0.024 0.000 2.102 622 F HA -0.184 4.376 4.527 0.054 0.000 0.298 622 F C 1.676 177.488 175.800 0.019 0.000 1.105 622 F CA 2.076 60.090 58.000 0.024 0.000 1.239 622 F CB -0.060 38.988 39.000 0.080 0.000 0.991 622 F HN 0.234 nan 8.300 nan 0.000 0.474 623 D N -0.455 120.114 120.400 0.282 0.000 2.219 623 D HA -0.140 4.535 4.640 0.058 0.000 0.205 623 D C 2.462 178.792 176.300 0.050 0.000 0.970 623 D CA 1.335 55.441 54.000 0.177 0.000 0.851 623 D CB -0.505 40.377 40.800 0.137 0.000 0.943 623 D HN 0.369 nan 8.370 nan 0.000 0.488 624 S N -0.254 115.460 115.700 0.023 0.000 2.447 624 S HA -0.142 4.363 4.470 0.058 0.000 0.233 624 S C 1.937 176.508 174.600 -0.048 0.000 1.006 624 S CA 1.517 59.710 58.200 -0.010 0.000 0.957 624 S CB -0.724 62.475 63.200 -0.001 0.000 0.773 624 S HN 0.340 nan 8.310 nan 0.000 0.507 625 T N -1.311 113.188 114.554 -0.092 0.000 3.023 625 T HA 0.238 4.622 4.350 0.058 0.000 0.266 625 T C 0.770 175.406 174.700 -0.107 0.000 1.093 625 T CA 0.514 62.539 62.100 -0.125 0.000 1.129 625 T CB -0.302 68.434 68.868 -0.220 0.000 0.899 625 T HN 0.586 nan 8.240 nan 0.000 0.491 626 S N 0.366 116.012 115.700 -0.089 0.000 2.567 626 S HA 0.343 4.848 4.470 0.058 0.000 0.270 626 S C 0.679 175.220 174.600 -0.098 0.000 1.152 626 S CA -0.802 57.349 58.200 -0.082 0.000 0.835 626 S CB 1.426 64.596 63.200 -0.050 0.000 1.115 626 S HN 0.398 nan 8.310 nan 0.000 0.459 627 R N 1.097 121.466 120.500 -0.219 0.000 2.189 627 R HA 0.053 4.427 4.340 0.058 0.000 0.223 627 R C 0.810 176.900 176.300 -0.349 0.000 1.092 627 R CA 1.513 57.402 56.100 -0.351 0.000 0.989 627 R CB -0.610 29.363 30.300 -0.545 0.000 0.876 627 R HN 0.623 nan 8.270 nan 0.000 0.457 628 F N 1.341 121.312 119.950 0.035 0.000 2.731 628 F HA 0.370 4.931 4.527 0.057 0.000 0.298 628 F C 1.126 176.981 175.800 0.091 0.000 1.106 628 F CA -0.511 57.521 58.000 0.053 0.000 1.329 628 F CB 0.411 39.437 39.000 0.044 0.000 1.100 628 F HN 0.002 nan 8.300 nan 0.000 0.592 629 A N 2.180 125.143 122.820 0.238 0.000 2.515 629 A HA 0.202 4.557 4.320 0.058 0.000 0.263 629 A C 0.446 178.209 177.584 0.299 0.000 1.096 629 A CA 0.208 52.424 52.037 0.299 0.000 0.769 629 A CB -0.150 18.962 19.000 0.186 0.000 1.040 629 A HN 0.383 nan 8.150 nan 0.000 0.505 630 R N 3.770 124.449 120.500 0.298 0.000 2.576 630 R HA 0.262 4.637 4.340 0.058 0.000 0.283 630 R C -1.441 174.935 176.300 0.125 0.000 1.493 630 R CA -0.749 55.467 56.100 0.194 0.000 1.170 630 R CB 0.593 30.984 30.300 0.151 0.000 1.189 630 R HN 0.678 nan 8.270 nan 0.000 0.542 631 L N 3.621 124.871 121.223 0.045 0.000 2.513 631 L HA 0.094 4.468 4.340 0.058 0.000 0.272 631 L C -0.021 176.904 176.870 0.092 0.000 1.187 631 L CA 0.964 55.720 54.840 -0.141 0.000 0.895 631 L CB 0.870 42.744 42.059 -0.307 0.000 1.147 631 L HN 0.573 nan 8.230 nan 0.000 0.483 632 Q N 3.173 123.018 119.800 0.076 0.000 2.171 632 Q HA 0.328 4.703 4.340 0.058 0.000 0.217 632 Q C -0.346 175.708 176.000 0.089 0.000 0.995 632 Q CA -1.047 54.817 55.803 0.102 0.000 0.979 632 Q CB 0.746 29.500 28.738 0.028 0.000 1.152 632 Q HN 0.449 nan 8.270 nan 0.000 0.525 633 K N 0.813 121.156 120.400 -0.096 0.000 2.543 633 K HA -0.080 4.275 4.320 0.058 0.000 0.279 633 K C -0.776 175.687 176.600 -0.228 0.000 1.001 633 K CA 0.019 56.096 56.287 -0.349 0.000 1.088 633 K CB 0.061 32.408 32.500 -0.254 0.000 0.863 633 K HN 0.196 nan 8.250 nan 0.000 0.488 634 L N 3.605 124.633 121.223 -0.325 0.000 2.360 634 L HA 0.098 4.473 4.340 0.058 0.000 0.276 634 L C -0.188 176.620 176.870 -0.102 0.000 1.121 634 L CA 0.259 54.996 54.840 -0.172 0.000 0.845 634 L CB 0.208 42.179 42.059 -0.148 0.000 1.143 634 L HN 0.516 nan 8.230 nan 0.000 0.452 635 H N 2.154 121.162 119.070 -0.104 0.000 2.519 635 H HA 0.608 5.196 4.556 0.054 0.000 0.316 635 H C -0.469 174.905 175.328 0.077 0.000 1.065 635 H CA -0.322 55.714 56.048 -0.021 0.000 1.264 635 H CB 0.793 30.549 29.762 -0.010 0.000 1.413 635 H HN 0.730 nan 8.280 nan 0.000 0.465 636 T N 1.531 115.916 114.554 -0.281 0.000 2.916 636 T HA 0.576 4.961 4.350 0.058 0.000 0.292 636 T C -0.606 173.990 174.700 -0.174 0.000 1.055 636 T CA -1.122 60.916 62.100 -0.104 0.000 1.009 636 T CB 1.736 70.543 68.868 -0.103 0.000 1.118 636 T HN 0.471 nan 8.240 nan 0.000 0.497 637 S N 0.720 116.351 115.700 -0.114 0.000 2.614 637 S HA 0.588 5.093 4.470 0.058 0.000 0.275 637 S C -1.016 173.553 174.600 -0.052 0.000 1.161 637 S CA -0.816 57.312 58.200 -0.120 0.000 0.969 637 S CB 0.485 63.559 63.200 -0.210 0.000 1.059 637 S HN 0.719 nan 8.310 nan 0.000 0.482 638 I N 3.396 123.949 120.570 -0.028 0.000 2.428 638 I HA 0.627 4.832 4.170 0.058 0.000 0.296 638 I C 0.238 176.377 176.117 0.038 0.000 0.985 638 I CA -0.438 60.863 61.300 0.003 0.000 1.260 638 I CB 1.659 39.643 38.000 -0.027 0.000 1.389 638 I HN 0.752 nan 8.210 nan 0.000 0.484 639 A N 5.036 127.906 122.820 0.084 0.000 2.815 639 A HA 0.663 5.018 4.320 0.058 0.000 0.318 639 A C 0.331 177.943 177.584 0.047 0.000 1.186 639 A CA 0.121 52.206 52.037 0.079 0.000 0.754 639 A CB 0.332 19.424 19.000 0.153 0.000 1.151 639 A HN 1.070 nan 8.150 nan 0.000 0.452 640 G N 2.868 111.678 108.800 0.016 0.000 2.561 640 G HA2 -0.371 3.624 3.960 0.058 0.000 0.289 640 G HA3 -0.371 3.624 3.960 0.058 0.000 0.289 640 G C 1.070 175.959 174.900 -0.018 0.000 1.169 640 G CA 0.796 45.896 45.100 0.001 0.000 0.980 640 G HN 1.603 nan 8.290 nan 0.000 0.550 641 R N 1.371 121.856 120.500 -0.025 0.000 2.310 641 R HA 0.158 4.533 4.340 0.058 0.000 0.202 641 R C 0.136 176.388 176.300 -0.079 0.000 0.933 641 R CA 0.519 56.590 56.100 -0.048 0.000 1.054 641 R CB -0.294 29.981 30.300 -0.041 0.000 0.985 641 R HN 0.396 nan 8.270 nan 0.000 0.489 642 N N 1.566 120.218 118.700 -0.080 0.000 2.530 642 N HA 0.170 4.945 4.740 0.058 0.000 0.273 642 N C -1.157 174.230 175.510 -0.205 0.000 1.173 642 N CA -0.360 52.579 53.050 -0.184 0.000 0.967 642 N CB 1.331 39.709 38.487 -0.182 0.000 1.109 642 N HN 0.100 nan 8.380 nan 0.000 0.453 643 L N 2.641 123.669 121.223 -0.324 0.000 2.376 643 L HA 0.427 4.802 4.340 0.058 0.000 0.275 643 L C -1.744 174.898 176.870 -0.381 0.000 0.987 643 L CA -0.685 54.006 54.840 -0.248 0.000 0.828 643 L CB 0.623 42.580 42.059 -0.169 0.000 1.249 643 L HN 0.414 nan 8.230 nan 0.000 0.409 644 Y N 5.684 125.867 120.300 -0.195 0.000 2.326 644 Y HA 0.614 5.189 4.550 0.042 0.000 0.337 644 Y C -0.028 175.816 175.900 -0.093 0.000 1.023 644 Y CA -0.382 57.584 58.100 -0.224 0.000 1.143 644 Y CB 1.235 39.286 38.460 -0.682 0.000 1.183 644 Y HN 0.395 nan 8.280 nan 0.000 0.485 645 I N 4.130 124.826 120.570 0.211 0.000 2.418 645 I HA 0.397 4.602 4.170 0.058 0.000 0.287 645 I C -0.292 175.979 176.117 0.256 0.000 1.008 645 I CA -0.806 60.577 61.300 0.139 0.000 1.104 645 I CB 1.707 39.727 38.000 0.033 0.000 1.264 645 I HN 0.466 nan 8.210 nan 0.000 0.438 646 R N 6.291 126.922 120.500 0.220 0.000 2.280 646 R HA 0.426 4.800 4.340 0.058 0.000 0.326 646 R C -1.275 175.045 176.300 0.033 0.000 1.080 646 R CA -0.559 55.670 56.100 0.216 0.000 1.002 646 R CB 0.395 30.794 30.300 0.164 0.000 1.136 646 R HN 0.351 nan 8.270 nan 0.000 0.509 647 F N 2.358 122.388 119.950 0.134 0.000 2.427 647 F HA 0.193 4.751 4.527 0.051 0.000 0.352 647 F C 0.667 176.477 175.800 0.016 0.000 1.100 647 F CA 0.214 58.239 58.000 0.041 0.000 1.191 647 F CB 1.184 40.246 39.000 0.105 0.000 1.128 647 F HN 0.358 nan 8.300 nan 0.000 0.533 648 Q N 2.618 122.466 119.800 0.080 0.000 2.323 648 Q HA 0.596 4.970 4.340 0.058 0.000 0.271 648 Q C -1.252 174.764 176.000 0.027 0.000 1.048 648 Q CA -0.551 55.290 55.803 0.064 0.000 0.792 648 Q CB 2.020 30.773 28.738 0.025 0.000 1.280 648 Q HN 0.714 nan 8.270 nan 0.000 0.441 649 S N 2.992 118.754 115.700 0.103 0.000 2.550 649 S HA 0.532 5.036 4.470 0.058 0.000 0.270 649 S C -1.048 173.635 174.600 0.138 0.000 1.145 649 S CA -0.765 57.515 58.200 0.134 0.000 0.852 649 S CB 1.332 64.695 63.200 0.272 0.000 1.119 649 S HN 0.750 nan 8.310 nan 0.000 0.465 650 R N 1.075 121.644 120.500 0.115 0.000 2.905 650 R HA 0.307 4.682 4.340 0.058 0.000 0.273 650 R C 0.394 176.763 176.300 0.115 0.000 1.033 650 R CA 0.725 56.874 56.100 0.082 0.000 1.182 650 R CB 0.239 30.574 30.300 0.058 0.000 1.097 650 R HN 0.812 nan 8.270 nan 0.000 0.504 651 S N -0.978 114.743 115.700 0.036 0.000 2.924 651 S HA 0.255 4.759 4.470 0.058 0.000 0.244 651 S C 0.631 175.146 174.600 -0.142 0.000 0.842 651 S CA -0.245 57.983 58.200 0.048 0.000 1.086 651 S CB 0.640 63.874 63.200 0.057 0.000 1.295 651 S HN 1.112 nan 8.310 nan 0.000 0.500 652 G N 2.996 111.514 108.800 -0.470 0.000 2.583 652 G HA2 -0.319 3.676 3.960 0.058 0.000 0.292 652 G HA3 -0.319 3.676 3.960 0.058 0.000 0.292 652 G C 0.081 174.715 174.900 -0.442 0.000 1.203 652 G CA 0.741 45.242 45.100 -0.998 0.000 0.987 652 G HN 0.480 nan 8.290 nan 0.000 0.554 653 D N 1.928 122.122 120.400 -0.344 0.000 2.349 653 D HA 0.411 5.086 4.640 0.058 0.000 0.214 653 D C 1.372 177.605 176.300 -0.112 0.000 1.063 653 D CA 0.759 54.653 54.000 -0.176 0.000 0.847 653 D CB 0.229 40.950 40.800 -0.132 0.000 0.933 653 D HN 0.755 nan 8.370 nan 0.000 0.513 654 A N 1.216 123.979 122.820 -0.095 0.000 2.386 654 A HA 0.137 4.492 4.320 0.058 0.000 0.248 654 A C 1.415 178.975 177.584 -0.041 0.000 1.082 654 A CA -0.332 51.679 52.037 -0.043 0.000 0.789 654 A CB 0.890 19.891 19.000 0.002 0.000 1.025 654 A HN 0.009 nan 8.150 nan 0.000 0.490 655 M N 1.611 121.190 119.600 -0.035 0.000 2.080 655 M HA -0.053 4.461 4.480 0.058 0.000 0.260 655 M C 1.316 177.620 176.300 0.006 0.000 1.068 655 M CA 2.724 58.008 55.300 -0.026 0.000 1.109 655 M CB -0.729 31.849 32.600 -0.035 0.000 1.342 655 M HN 1.689 nan 8.290 nan 0.000 0.405 656 G N -0.813 107.999 108.800 0.019 0.000 2.138 656 G HA2 -0.197 3.797 3.960 0.058 0.000 0.193 656 G HA3 -0.197 3.797 3.960 0.058 0.000 0.193 656 G C 0.692 175.625 174.900 0.055 0.000 0.998 656 G CA 0.518 45.645 45.100 0.045 0.000 0.668 656 G HN 0.368 nan 8.290 nan 0.000 0.516 657 M N 0.588 120.214 119.600 0.044 0.000 2.065 657 M HA -0.068 4.447 4.480 0.058 0.000 0.259 657 M C 2.409 178.732 176.300 0.038 0.000 1.071 657 M CA 1.913 57.242 55.300 0.048 0.000 1.109 657 M CB -1.179 31.445 32.600 0.040 0.000 1.313 657 M HN 0.317 nan 8.290 nan 0.000 0.408 658 N N 0.144 118.858 118.700 0.024 0.000 2.104 658 N HA -0.156 4.618 4.740 0.058 0.000 0.190 658 N C 1.719 177.225 175.510 -0.008 0.000 1.024 658 N CA 1.165 54.220 53.050 0.008 0.000 0.853 658 N CB -0.435 38.056 38.487 0.007 0.000 1.008 658 N HN 0.370 nan 8.380 nan 0.000 0.424 659 M N 0.803 120.407 119.600 0.007 0.000 2.077 659 M HA -0.097 4.418 4.480 0.058 0.000 0.261 659 M C 1.634 177.903 176.300 -0.051 0.000 1.070 659 M CA 1.297 56.590 55.300 -0.011 0.000 1.125 659 M CB -0.261 32.365 32.600 0.044 0.000 1.339 659 M HN -0.054 nan 8.290 nan 0.000 0.409 660 I N 0.369 120.962 120.570 0.038 0.000 2.264 660 I HA -0.239 3.965 4.170 0.058 0.000 0.248 660 I C 2.396 178.519 176.117 0.009 0.000 1.111 660 I CA 1.244 62.616 61.300 0.120 0.000 1.382 660 I CB -1.632 36.505 38.000 0.227 0.000 1.060 660 I HN 0.316 nan 8.210 nan 0.000 0.418 661 S N 0.429 116.123 115.700 -0.009 0.000 2.368 661 S HA -0.185 4.320 4.470 0.058 0.000 0.224 661 S C 2.010 176.543 174.600 -0.113 0.000 1.029 661 S CA 1.238 59.417 58.200 -0.035 0.000 0.988 661 S CB -0.127 63.069 63.200 -0.006 0.000 0.838 661 S HN 0.416 nan 8.310 nan 0.000 0.462 662 K N 1.163 121.481 120.400 -0.136 0.000 2.057 662 K HA -0.079 4.275 4.320 0.058 0.000 0.207 662 K C 2.180 178.603 176.600 -0.294 0.000 1.049 662 K CA 1.396 57.580 56.287 -0.170 0.000 0.931 662 K CB -0.596 31.821 32.500 -0.139 0.000 0.714 662 K HN 0.350 nan 8.250 nan 0.000 0.440 663 G N -0.414 108.075 108.800 -0.519 0.000 2.422 663 G HA2 -0.190 3.805 3.960 0.058 0.000 0.218 663 G HA3 -0.190 3.805 3.960 0.058 0.000 0.218 663 G C 1.374 175.840 174.900 -0.723 0.000 1.140 663 G CA 1.223 45.707 45.100 -1.026 0.000 0.775 663 G HN 0.340 nan 8.290 nan 0.000 0.545 664 T N 0.542 114.840 114.554 -0.428 0.000 2.857 664 T HA -0.012 4.373 4.350 0.058 0.000 0.266 664 T C 2.182 176.694 174.700 -0.313 0.000 1.048 664 T CA 1.108 62.935 62.100 -0.454 0.000 1.139 664 T CB -0.062 68.605 68.868 -0.334 0.000 0.874 664 T HN 0.360 nan 8.240 nan 0.000 0.455 665 E N 0.760 120.843 120.200 -0.196 0.000 2.106 665 E HA -0.108 4.277 4.350 0.058 0.000 0.192 665 E C 2.203 178.754 176.600 -0.081 0.000 0.984 665 E CA 0.945 57.279 56.400 -0.110 0.000 0.806 665 E CB -0.044 29.603 29.700 -0.088 0.000 0.750 665 E HN 0.307 nan 8.360 nan 0.000 0.458 666 K N 0.584 120.921 120.400 -0.105 0.000 2.116 666 K HA -0.012 4.343 4.320 0.058 0.000 0.203 666 K C 1.944 178.554 176.600 0.016 0.000 1.052 666 K CA 0.898 57.154 56.287 -0.052 0.000 0.952 666 K CB 0.003 32.455 32.500 -0.081 0.000 0.729 666 K HN 0.041 nan 8.250 nan 0.000 0.446 667 A N 0.680 123.512 122.820 0.020 0.000 1.933 667 A HA -0.107 4.248 4.320 0.058 0.000 0.218 667 A C 1.999 179.699 177.584 0.194 0.000 1.175 667 A CA 1.242 53.376 52.037 0.162 0.000 0.628 667 A CB -0.569 18.584 19.000 0.255 0.000 0.814 667 A HN 0.277 nan 8.150 nan 0.000 0.444 668 L N -0.792 120.497 121.223 0.111 0.000 2.156 668 L HA -0.105 4.270 4.340 0.058 0.000 0.208 668 L C 2.770 179.738 176.870 0.163 0.000 1.095 668 L CA 1.173 56.111 54.840 0.163 0.000 0.770 668 L CB -0.377 41.747 42.059 0.108 0.000 0.914 668 L HN 0.289 nan 8.230 nan 0.000 0.439 669 S N -0.192 115.568 115.700 0.100 0.000 2.382 669 S HA -0.200 4.305 4.470 0.058 0.000 0.228 669 S C 1.965 176.655 174.600 0.151 0.000 1.027 669 S CA 1.406 59.657 58.200 0.084 0.000 0.991 669 S CB -0.091 63.123 63.200 0.023 0.000 0.823 669 S HN 0.219 nan 8.310 nan 0.000 0.469 670 K N 1.646 122.151 120.400 0.176 0.000 2.031 670 K HA 0.075 4.430 4.320 0.058 0.000 0.205 670 K C 1.863 178.651 176.600 0.314 0.000 1.049 670 K CA 0.895 57.324 56.287 0.238 0.000 0.939 670 K CB -0.824 31.821 32.500 0.243 0.000 0.717 670 K HN 0.236 nan 8.250 nan 0.000 0.438 671 L N 0.866 122.258 121.223 0.282 0.000 2.127 671 L HA -0.167 4.208 4.340 0.058 0.000 0.211 671 L C 2.265 179.285 176.870 0.250 0.000 1.089 671 L CA 1.911 56.898 54.840 0.245 0.000 0.757 671 L CB -0.723 41.481 42.059 0.243 0.000 0.899 671 L HN 0.466 nan 8.230 nan 0.000 0.434 672 H N -0.243 118.913 119.070 0.143 0.000 2.457 672 H HA -0.093 4.497 4.556 0.056 0.000 0.294 672 H C 1.852 177.206 175.328 0.043 0.000 1.064 672 H CA 1.592 57.698 56.048 0.096 0.000 1.330 672 H CB 0.386 30.185 29.762 0.063 0.000 1.395 672 H HN 0.549 nan 8.280 nan 0.000 0.541 673 E N -0.481 119.826 120.200 0.179 0.000 2.153 673 E HA -0.177 4.207 4.350 0.058 0.000 0.194 673 E C 1.444 177.908 176.600 -0.227 0.000 0.988 673 E CA 0.942 57.341 56.400 -0.002 0.000 0.811 673 E CB 0.030 29.715 29.700 -0.024 0.000 0.746 673 E HN 0.551 nan 8.360 nan 0.000 0.466 674 Y N -1.288 118.848 120.300 -0.274 0.000 2.476 674 Y HA 0.091 4.675 4.550 0.057 0.000 0.283 674 Y C 0.459 175.754 175.900 -1.008 0.000 1.109 674 Y CA 0.372 58.079 58.100 -0.655 0.000 1.246 674 Y CB 0.559 38.433 38.460 -0.977 0.000 1.068 674 Y HN -0.110 nan 8.280 nan 0.000 0.552 675 F N 0.111 119.950 119.950 -0.186 0.000 2.660 675 F HA 0.363 4.926 4.527 0.061 0.000 0.352 675 F C -2.182 173.397 175.800 -0.368 0.000 1.257 675 F CA -2.226 55.625 58.000 -0.247 0.000 1.200 675 F CB 1.131 39.976 39.000 -0.258 0.000 1.473 675 F HN -0.145 nan 8.300 nan 0.000 0.561 676 P HA -0.086 nan 4.420 nan 0.000 0.230 676 P C 0.966 178.074 177.300 -0.319 0.000 1.158 676 P CA 1.028 63.901 63.100 -0.379 0.000 0.769 676 P CB 0.323 31.945 31.700 -0.130 0.000 0.807 677 E N -1.131 118.969 120.200 -0.168 0.000 2.489 677 E HA 0.054 4.439 4.350 0.058 0.000 0.193 677 E C 0.860 177.404 176.600 -0.093 0.000 1.057 677 E CA -0.090 56.257 56.400 -0.087 0.000 0.866 677 E CB -0.393 29.287 29.700 -0.033 0.000 0.916 677 E HN 0.367 nan 8.360 nan 0.000 0.500 678 M N 1.715 121.215 119.600 -0.166 0.000 2.219 678 M HA -0.005 4.510 4.480 0.058 0.000 0.353 678 M C 0.010 176.315 176.300 0.009 0.000 1.304 678 M CA 0.249 55.493 55.300 -0.094 0.000 1.115 678 M CB 0.608 33.156 32.600 -0.086 0.000 1.664 678 M HN -0.157 nan 8.290 nan 0.000 0.459 679 Q N 5.318 125.136 119.800 0.029 0.000 2.307 679 Q HA 0.420 4.795 4.340 0.058 0.000 0.262 679 Q C -1.503 174.529 176.000 0.053 0.000 0.961 679 Q CA -0.605 55.237 55.803 0.065 0.000 0.882 679 Q CB 1.129 29.883 28.738 0.027 0.000 1.264 679 Q HN 0.811 nan 8.270 nan 0.000 0.446 680 I N 5.593 126.210 120.570 0.078 0.000 2.347 680 I HA -0.023 4.182 4.170 0.058 0.000 0.294 680 I C 0.807 176.939 176.117 0.025 0.000 1.090 680 I CA -0.199 61.132 61.300 0.051 0.000 1.314 680 I CB 0.763 38.798 38.000 0.058 0.000 1.423 680 I HN 0.745 nan 8.210 nan 0.000 0.503 681 L N 7.286 128.512 121.223 0.005 0.000 2.127 681 L HA 0.358 4.733 4.340 0.058 0.000 0.203 681 L C 0.784 177.664 176.870 0.016 0.000 1.080 681 L CA 1.137 55.978 54.840 0.001 0.000 0.768 681 L CB 0.028 42.073 42.059 -0.023 0.000 0.924 681 L HN 0.671 nan 8.230 nan 0.000 0.444 682 A N -2.224 120.611 122.820 0.025 0.000 2.555 682 A HA 0.411 4.766 4.320 0.058 0.000 0.297 682 A C 0.192 177.814 177.584 0.062 0.000 1.060 682 A CA 0.127 52.190 52.037 0.044 0.000 0.710 682 A CB 0.481 19.515 19.000 0.057 0.000 1.282 682 A HN -0.088 nan 8.150 nan 0.000 0.399 683 V N 1.497 121.446 119.914 0.058 0.000 2.759 683 V HA 0.060 4.214 4.120 0.058 0.000 0.256 683 V C 0.926 177.083 176.094 0.104 0.000 1.080 683 V CA 2.587 64.927 62.300 0.066 0.000 1.101 683 V CB 0.140 31.984 31.823 0.035 0.000 0.698 683 V HN 1.219 nan 8.190 nan 0.000 0.477 684 S N -0.435 115.329 115.700 0.108 0.000 2.640 684 S HA 0.620 5.124 4.470 0.058 0.000 0.320 684 S C 0.479 175.175 174.600 0.160 0.000 1.097 684 S CA -0.017 58.269 58.200 0.143 0.000 1.092 684 S CB 1.196 64.467 63.200 0.118 0.000 0.988 684 S HN 0.478 nan 8.310 nan 0.000 0.470 685 G N 3.152 112.090 108.800 0.230 0.000 3.609 685 G HA2 0.202 4.197 3.960 0.058 0.000 0.280 685 G HA3 0.202 4.197 3.960 0.058 0.000 0.280 685 G C 0.427 175.519 174.900 0.321 0.000 1.155 685 G CA -0.592 44.685 45.100 0.294 0.000 0.876 685 G HN 0.824 nan 8.290 nan 0.000 0.535 686 N N -1.483 117.354 118.700 0.229 0.000 2.753 686 N HA -0.240 4.535 4.740 0.058 0.000 0.251 686 N C 0.378 176.015 175.510 0.211 0.000 1.097 686 N CA 0.844 54.000 53.050 0.177 0.000 0.786 686 N CB -1.498 37.063 38.487 0.124 0.000 1.137 686 N HN 0.536 nan 8.380 nan 0.000 0.566 687 Y N -0.290 120.081 120.300 0.117 0.000 2.457 687 Y HA 0.230 4.802 4.550 0.037 0.000 0.263 687 Y C 1.708 177.670 175.900 0.102 0.000 1.164 687 Y CA -0.080 58.073 58.100 0.088 0.000 1.274 687 Y CB -0.032 38.528 38.460 0.166 0.000 1.097 687 Y HN 0.356 nan 8.280 nan 0.000 0.523 688 C N -0.857 118.508 119.300 0.108 0.000 2.473 688 C HA -0.041 4.454 4.460 0.058 0.000 0.279 688 C C 1.118 176.087 174.990 -0.036 0.000 1.250 688 C CA 1.033 60.083 59.018 0.054 0.000 1.713 688 C CB -1.177 26.624 27.740 0.101 0.000 2.066 688 C HN 0.328 nan 8.230 nan 0.000 0.474 689 T N 0.998 115.539 114.554 -0.022 0.000 2.779 689 T HA 0.365 4.750 4.350 0.058 0.000 0.280 689 T C -1.055 173.668 174.700 0.039 0.000 0.987 689 T CA 0.065 62.180 62.100 0.025 0.000 0.966 689 T CB 1.305 70.181 68.868 0.013 0.000 0.933 689 T HN 0.314 nan 8.240 nan 0.000 0.442 690 D N 2.530 122.964 120.400 0.056 0.000 2.280 690 D HA 0.272 4.947 4.640 0.058 0.000 0.243 690 D C 0.216 176.546 176.300 0.050 0.000 1.129 690 D CA -0.312 53.722 54.000 0.056 0.000 0.848 690 D CB 0.421 41.259 40.800 0.064 0.000 1.107 690 D HN 0.477 nan 8.370 nan 0.000 0.471 691 K N 0.850 121.278 120.400 0.047 0.000 3.160 691 K HA -0.242 4.113 4.320 0.058 0.000 0.280 691 K C -0.627 175.990 176.600 0.029 0.000 1.154 691 K CA 0.769 57.079 56.287 0.040 0.000 0.822 691 K CB -0.951 31.575 32.500 0.042 0.000 1.239 691 K HN 0.353 nan 8.250 nan 0.000 0.489 692 K N -0.005 120.411 120.400 0.027 0.000 2.469 692 K HA 0.371 4.725 4.320 0.058 0.000 0.254 692 K C -2.716 173.890 176.600 0.009 0.000 0.939 692 K CA -2.035 54.262 56.287 0.016 0.000 0.812 692 K CB 1.468 33.980 32.500 0.022 0.000 1.301 692 K HN -0.235 nan 8.250 nan 0.000 0.433 693 P HA 0.239 nan 4.420 nan 0.000 0.267 693 P C -1.385 175.909 177.300 -0.010 0.000 1.205 693 P CA -0.324 62.765 63.100 -0.018 0.000 0.765 693 P CB 0.951 32.626 31.700 -0.042 0.000 0.828 694 A N 2.360 125.179 122.820 -0.000 0.000 2.513 694 A HA 0.558 4.913 4.320 0.058 0.000 0.296 694 A C 0.831 178.437 177.584 0.038 0.000 1.052 694 A CA -0.116 51.927 52.037 0.010 0.000 0.714 694 A CB 1.131 20.135 19.000 0.006 0.000 1.279 694 A HN 0.390 nan 8.150 nan 0.000 0.397 695 A N 1.880 124.725 122.820 0.040 0.000 1.972 695 A HA -0.031 4.323 4.320 0.058 0.000 0.219 695 A C 1.779 179.429 177.584 0.109 0.000 1.169 695 A CA 1.760 53.858 52.037 0.102 0.000 0.635 695 A CB -0.567 18.482 19.000 0.081 0.000 0.810 695 A HN 1.256 nan 8.150 nan 0.000 0.446 696 I N -0.065 120.511 120.570 0.010 0.000 2.264 696 I HA -0.283 3.922 4.170 0.058 0.000 0.248 696 I C 1.798 177.872 176.117 -0.072 0.000 1.111 696 I CA 1.597 62.842 61.300 -0.092 0.000 1.382 696 I CB -0.162 37.687 38.000 -0.252 0.000 1.060 696 I HN 0.296 nan 8.210 nan 0.000 0.418 697 N N 0.385 119.082 118.700 -0.004 0.000 2.188 697 N HA -0.244 4.531 4.740 0.058 0.000 0.184 697 N C 1.494 177.067 175.510 0.104 0.000 1.018 697 N CA 1.384 54.451 53.050 0.028 0.000 0.858 697 N CB -0.647 37.873 38.487 0.054 0.000 0.989 697 N HN 0.615 nan 8.380 nan 0.000 0.426 698 W N 1.418 122.692 121.300 -0.044 0.000 2.358 698 W HA -0.067 4.626 4.660 0.055 0.000 0.303 698 W C 1.413 177.911 176.519 -0.034 0.000 1.208 698 W CA 0.835 58.167 57.345 -0.022 0.000 1.274 698 W CB -0.069 29.393 29.460 0.003 0.000 1.138 698 W HN -0.003 nan 8.180 nan 0.000 0.515 699 I N 0.139 120.707 120.570 -0.003 0.000 2.731 699 I HA -0.149 4.056 4.170 0.058 0.000 0.260 699 I C 2.060 178.083 176.117 -0.156 0.000 1.138 699 I CA 0.901 62.130 61.300 -0.117 0.000 1.461 699 I CB -0.297 37.700 38.000 -0.006 0.000 1.128 699 I HN -0.238 nan 8.210 nan 0.000 0.438 700 E N 0.815 120.927 120.200 -0.148 0.000 2.415 700 E HA 0.232 4.617 4.350 0.058 0.000 0.197 700 E C 0.932 177.450 176.600 -0.136 0.000 1.007 700 E CA 0.539 56.837 56.400 -0.169 0.000 0.890 700 E CB 0.349 29.900 29.700 -0.248 0.000 0.891 700 E HN 0.358 nan 8.360 nan 0.000 0.496 701 G N 1.895 110.625 108.800 -0.118 0.000 2.814 701 G HA2 -0.254 3.741 3.960 0.058 0.000 0.677 701 G HA3 -0.254 3.741 3.960 0.058 0.000 0.677 701 G C -0.410 174.457 174.900 -0.056 0.000 1.429 701 G CA -0.031 45.018 45.100 -0.084 0.000 0.868 701 G HN 0.230 nan 8.290 nan 0.000 0.553 702 R N 0.224 120.709 120.500 -0.025 0.000 2.579 702 R HA 0.567 4.941 4.340 0.058 0.000 0.260 702 R C 1.010 177.318 176.300 0.013 0.000 1.103 702 R CA 0.698 56.795 56.100 -0.004 0.000 0.942 702 R CB 0.877 31.180 30.300 0.005 0.000 1.251 702 R HN 2.819 nan 8.270 nan 0.000 0.450 703 G N 3.432 112.242 108.800 0.018 0.000 2.591 703 G HA2 -0.301 3.694 3.960 0.058 0.000 0.298 703 G HA3 -0.301 3.694 3.960 0.058 0.000 0.298 703 G C -1.095 173.808 174.900 0.005 0.000 1.195 703 G CA 0.297 45.408 45.100 0.018 0.000 0.989 703 G HN 0.492 nan 8.290 nan 0.000 0.551 704 K N 1.440 121.844 120.400 0.006 0.000 2.234 704 K HA 0.586 4.941 4.320 0.058 0.000 0.277 704 K C -0.372 176.222 176.600 -0.010 0.000 1.038 704 K CA -0.228 56.056 56.287 -0.005 0.000 0.888 704 K CB 1.484 33.980 32.500 -0.006 0.000 1.091 704 K HN 0.426 nan 8.250 nan 0.000 0.467 705 S N 1.779 117.463 115.700 -0.027 0.000 2.452 705 S HA 0.455 4.960 4.470 0.058 0.000 0.284 705 S C 0.024 174.600 174.600 -0.040 0.000 1.171 705 S CA -0.778 57.395 58.200 -0.045 0.000 1.064 705 S CB 0.872 64.029 63.200 -0.072 0.000 0.967 705 S HN 0.279 nan 8.310 nan 0.000 0.484 706 V N 3.295 123.187 119.914 -0.036 0.000 2.876 706 V HA 0.683 4.838 4.120 0.058 0.000 0.312 706 V C -0.485 175.590 176.094 -0.031 0.000 1.085 706 V CA -0.774 61.509 62.300 -0.028 0.000 0.945 706 V CB 2.100 33.912 31.823 -0.018 0.000 1.017 706 V HN 0.596 nan 8.190 nan 0.000 0.428 707 V N 2.895 122.795 119.914 -0.023 0.000 2.789 707 V HA 0.785 4.940 4.120 0.058 0.000 0.311 707 V C -1.010 175.078 176.094 -0.009 0.000 1.073 707 V CA -0.223 62.066 62.300 -0.018 0.000 0.921 707 V CB 1.901 33.715 31.823 -0.016 0.000 1.009 707 V HN 1.139 nan 8.190 nan 0.000 0.426 708 C N 5.665 124.957 119.300 -0.013 0.000 2.898 708 C HA 0.942 5.437 4.460 0.058 0.000 0.304 708 C C -0.962 174.004 174.990 -0.041 0.000 1.237 708 C CA -0.033 58.976 59.018 -0.016 0.000 1.529 708 C CB 1.434 29.163 27.740 -0.018 0.000 2.021 708 C HN 1.115 nan 8.230 nan 0.000 0.474 709 E N 3.090 123.267 120.200 -0.039 0.000 2.392 709 E HA 0.791 5.176 4.350 0.058 0.000 0.279 709 E C -1.426 175.135 176.600 -0.065 0.000 0.964 709 E CA -0.726 55.612 56.400 -0.104 0.000 0.777 709 E CB 1.807 31.507 29.700 0.001 0.000 1.249 709 E HN 1.094 nan 8.360 nan 0.000 0.449 710 A N 1.191 123.932 122.820 -0.132 0.000 2.606 710 A HA 0.611 4.965 4.320 0.058 0.000 0.293 710 A C -1.515 176.070 177.584 0.002 0.000 1.082 710 A CA -0.724 51.296 52.037 -0.028 0.000 0.685 710 A CB 1.943 20.928 19.000 -0.025 0.000 1.284 710 A HN 0.363 nan 8.150 nan 0.000 0.408 711 V N 2.369 122.331 119.914 0.081 0.000 2.417 711 V HA 0.443 4.597 4.120 0.058 0.000 0.291 711 V C -0.714 175.415 176.094 0.057 0.000 1.024 711 V CA -0.455 61.912 62.300 0.111 0.000 0.861 711 V CB 1.377 33.283 31.823 0.139 0.000 0.985 711 V HN 0.626 nan 8.190 nan 0.000 0.436 712 I N 6.361 126.959 120.570 0.046 0.000 2.359 712 I HA 0.401 4.606 4.170 0.058 0.000 0.284 712 I C -2.414 173.722 176.117 0.033 0.000 1.018 712 I CA -2.721 58.597 61.300 0.030 0.000 1.173 712 I CB 1.186 39.196 38.000 0.018 0.000 1.326 712 I HN 0.342 nan 8.210 nan 0.000 0.462 713 P HA 0.032 nan 4.420 nan 0.000 0.267 713 P C 0.820 178.133 177.300 0.021 0.000 1.201 713 P CA 0.153 63.268 63.100 0.025 0.000 0.775 713 P CB 0.934 32.646 31.700 0.020 0.000 0.854 714 A N 3.397 126.228 122.820 0.019 0.000 1.908 714 A HA -0.252 4.102 4.320 0.058 0.000 0.218 714 A C 2.103 179.695 177.584 0.013 0.000 1.181 714 A CA 1.897 53.944 52.037 0.016 0.000 0.627 714 A CB -1.159 17.849 19.000 0.014 0.000 0.818 714 A HN 0.594 nan 8.150 nan 0.000 0.445 715 K N -0.333 120.074 120.400 0.012 0.000 2.044 715 K HA -0.149 4.206 4.320 0.058 0.000 0.210 715 K C 1.811 178.417 176.600 0.010 0.000 1.049 715 K CA 1.927 58.220 56.287 0.010 0.000 0.927 715 K CB -0.303 32.202 32.500 0.009 0.000 0.713 715 K HN 0.270 nan 8.250 nan 0.000 0.443 716 V N 0.634 120.555 119.914 0.012 0.000 2.358 716 V HA -0.199 3.956 4.120 0.058 0.000 0.246 716 V C 2.316 178.416 176.094 0.011 0.000 1.047 716 V CA 1.406 63.713 62.300 0.012 0.000 1.035 716 V CB -0.128 31.703 31.823 0.013 0.000 0.658 716 V HN 0.158 nan 8.190 nan 0.000 0.452 717 V N -0.140 119.781 119.914 0.012 0.000 2.392 717 V HA -0.257 3.898 4.120 0.058 0.000 0.249 717 V C 2.608 178.707 176.094 0.009 0.000 1.059 717 V CA 1.976 64.283 62.300 0.011 0.000 1.051 717 V CB -0.795 31.035 31.823 0.013 0.000 0.658 717 V HN 0.463 nan 8.190 nan 0.000 0.455 718 R N -0.278 120.227 120.500 0.008 0.000 2.057 718 R HA -0.119 4.256 4.340 0.058 0.000 0.229 718 R C 2.381 178.684 176.300 0.006 0.000 1.136 718 R CA 1.738 57.841 56.100 0.006 0.000 0.952 718 R CB -0.200 30.103 30.300 0.006 0.000 0.848 718 R HN 0.590 nan 8.270 nan 0.000 0.430 719 E N -0.255 119.949 120.200 0.006 0.000 2.060 719 E HA -0.081 4.304 4.350 0.058 0.000 0.189 719 E C 2.063 178.667 176.600 0.007 0.000 0.974 719 E CA 0.878 57.282 56.400 0.006 0.000 0.808 719 E CB 0.213 29.916 29.700 0.006 0.000 0.768 719 E HN 0.040 nan 8.360 nan 0.000 0.453 720 V N 1.187 121.106 119.914 0.008 0.000 2.255 720 V HA -0.176 3.979 4.120 0.058 0.000 0.243 720 V C 2.094 178.194 176.094 0.009 0.000 1.038 720 V CA 1.406 63.712 62.300 0.010 0.000 1.008 720 V CB -0.304 31.526 31.823 0.011 0.000 0.645 720 V HN 0.239 nan 8.190 nan 0.000 0.449 721 L N -0.498 120.730 121.223 0.009 0.000 2.567 721 L HA 0.181 4.556 4.340 0.058 0.000 0.225 721 L C 0.904 177.778 176.870 0.006 0.000 1.119 721 L CA 0.083 54.928 54.840 0.008 0.000 0.871 721 L CB -0.118 41.945 42.059 0.007 0.000 1.036 721 L HN 0.274 nan 8.230 nan 0.000 0.459 722 K N -0.096 120.308 120.400 0.006 0.000 3.281 722 K HA -0.172 4.182 4.320 0.058 0.000 0.295 722 K C 0.243 176.845 176.600 0.003 0.000 1.233 722 K CA 1.079 57.368 56.287 0.004 0.000 0.866 722 K CB -2.338 30.164 32.500 0.004 0.000 1.265 722 K HN 0.461 nan 8.250 nan 0.000 0.482 723 T N -1.060 113.496 114.554 0.004 0.000 2.618 723 T HA 0.577 4.962 4.350 0.058 0.000 0.293 723 T C -1.060 173.643 174.700 0.006 0.000 1.093 723 T CA 0.317 62.419 62.100 0.004 0.000 1.061 723 T CB 1.801 70.671 68.868 0.003 0.000 1.498 723 T HN 0.236 nan 8.240 nan 0.000 0.494 724 T N -1.080 113.478 114.554 0.006 0.000 2.942 724 T HA 0.473 4.858 4.350 0.058 0.000 0.289 724 T C 1.123 175.829 174.700 0.011 0.000 1.044 724 T CA -0.325 61.781 62.100 0.008 0.000 1.023 724 T CB 1.057 69.929 68.868 0.008 0.000 1.123 724 T HN 0.457 nan 8.240 nan 0.000 0.512 725 T N 0.400 114.962 114.554 0.014 0.000 2.746 725 T HA -0.104 4.281 4.350 0.058 0.000 0.267 725 T C 1.682 176.393 174.700 0.018 0.000 1.039 725 T CA 1.696 63.807 62.100 0.019 0.000 1.142 725 T CB -0.402 68.480 68.868 0.024 0.000 0.866 725 T HN 0.827 nan 8.240 nan 0.000 0.444 726 E N 0.756 120.966 120.200 0.015 0.000 2.070 726 E HA -0.195 4.190 4.350 0.058 0.000 0.197 726 E C 2.390 178.997 176.600 0.012 0.000 1.004 726 E CA 1.247 57.656 56.400 0.014 0.000 0.805 726 E CB -0.201 29.505 29.700 0.011 0.000 0.744 726 E HN 0.484 nan 8.360 nan 0.000 0.451 727 A N 0.706 123.532 122.820 0.010 0.000 1.933 727 A HA -0.155 4.200 4.320 0.058 0.000 0.218 727 A C 2.186 179.774 177.584 0.007 0.000 1.175 727 A CA 1.514 53.556 52.037 0.007 0.000 0.628 727 A CB -0.404 18.599 19.000 0.005 0.000 0.814 727 A HN 0.291 nan 8.150 nan 0.000 0.444 728 M N -0.958 118.647 119.600 0.008 0.000 2.200 728 M HA -0.007 4.508 4.480 0.058 0.000 0.265 728 M C 2.027 178.334 176.300 0.011 0.000 1.066 728 M CA 1.192 56.496 55.300 0.007 0.000 1.127 728 M CB -0.415 32.189 32.600 0.007 0.000 1.379 728 M HN 0.395 nan 8.290 nan 0.000 0.420 729 I N -0.082 120.499 120.570 0.017 0.000 2.252 729 I HA -0.269 3.936 4.170 0.058 0.000 0.245 729 I C 2.458 178.586 176.117 0.019 0.000 1.102 729 I CA 1.287 62.601 61.300 0.022 0.000 1.385 729 I CB -0.423 37.594 38.000 0.028 0.000 1.064 729 I HN 0.352 nan 8.210 nan 0.000 0.414 730 E N 0.786 120.995 120.200 0.015 0.000 2.085 730 E HA -0.204 4.181 4.350 0.058 0.000 0.194 730 E C 2.308 178.915 176.600 0.012 0.000 0.994 730 E CA 1.571 57.979 56.400 0.013 0.000 0.801 730 E CB 0.168 29.874 29.700 0.010 0.000 0.743 730 E HN 0.280 nan 8.360 nan 0.000 0.453 731 V N 1.097 121.016 119.914 0.008 0.000 2.358 731 V HA -0.235 3.920 4.120 0.058 0.000 0.246 731 V C 2.185 178.285 176.094 0.010 0.000 1.047 731 V CA 2.040 64.343 62.300 0.005 0.000 1.035 731 V CB -0.749 31.073 31.823 -0.003 0.000 0.658 731 V HN 0.319 nan 8.190 nan 0.000 0.452 732 N N 0.141 118.849 118.700 0.014 0.000 2.142 732 N HA -0.111 4.664 4.740 0.058 0.000 0.186 732 N C 1.690 177.221 175.510 0.035 0.000 1.023 732 N CA 1.460 54.524 53.050 0.023 0.000 0.852 732 N CB -0.199 38.302 38.487 0.024 0.000 0.998 732 N HN 0.448 nan 8.380 nan 0.000 0.424 733 I N 0.420 121.009 120.570 0.032 0.000 2.127 733 I HA -0.258 3.947 4.170 0.058 0.000 0.241 733 I C 1.446 177.585 176.117 0.037 0.000 1.075 733 I CA 1.043 62.365 61.300 0.036 0.000 1.334 733 I CB -0.290 37.727 38.000 0.028 0.000 1.040 733 I HN 0.287 nan 8.210 nan 0.000 0.405 734 N N 0.277 118.993 118.700 0.027 0.000 2.422 734 N HA -0.093 4.682 4.740 0.058 0.000 0.181 734 N C 1.609 177.131 175.510 0.019 0.000 1.080 734 N CA 0.601 53.664 53.050 0.022 0.000 0.893 734 N CB 0.287 38.783 38.487 0.014 0.000 0.973 734 N HN 0.460 nan 8.380 nan 0.000 0.456 735 K N 0.932 121.343 120.400 0.019 0.000 2.159 735 K HA 0.107 4.462 4.320 0.058 0.000 0.210 735 K C 1.116 177.730 176.600 0.024 0.000 1.026 735 K CA 0.330 56.622 56.287 0.009 0.000 0.959 735 K CB 0.181 32.679 32.500 -0.003 0.000 0.890 735 K HN -0.142 nan 8.250 nan 0.000 0.459 736 N N 0.983 119.710 118.700 0.045 0.000 2.331 736 N HA -0.026 4.748 4.740 0.058 0.000 0.180 736 N C 1.776 177.400 175.510 0.190 0.000 1.019 736 N CA 0.817 53.918 53.050 0.084 0.000 0.881 736 N CB 0.107 38.645 38.487 0.085 0.000 0.972 736 N HN 0.233 nan 8.380 nan 0.000 0.435 737 L N -0.693 120.628 121.223 0.163 0.000 2.296 737 L HA 0.112 4.487 4.340 0.058 0.000 0.193 737 L C 2.068 179.047 176.870 0.182 0.000 1.123 737 L CA 0.348 55.316 54.840 0.214 0.000 0.805 737 L CB -0.618 41.499 42.059 0.097 0.000 1.004 737 L HN -0.152 nan 8.230 nan 0.000 0.478 738 V N 0.541 120.513 119.914 0.096 0.000 2.358 738 V HA -0.140 4.015 4.120 0.058 0.000 0.246 738 V C 2.576 178.699 176.094 0.047 0.000 1.047 738 V CA 1.977 64.317 62.300 0.067 0.000 1.035 738 V CB -1.260 30.587 31.823 0.039 0.000 0.658 738 V HN 0.588 nan 8.190 nan 0.000 0.452 739 G N -0.411 108.407 108.800 0.030 0.000 2.421 739 G HA2 -0.232 3.763 3.960 0.058 0.000 0.216 739 G HA3 -0.232 3.763 3.960 0.058 0.000 0.216 739 G C 1.847 176.727 174.900 -0.033 0.000 1.171 739 G CA 1.151 46.249 45.100 -0.003 0.000 0.775 739 G HN 0.500 nan 8.290 nan 0.000 0.543 740 S N 1.066 116.735 115.700 -0.052 0.000 2.383 740 S HA -0.033 4.472 4.470 0.058 0.000 0.229 740 S C 2.753 177.265 174.600 -0.147 0.000 1.030 740 S CA 1.194 59.281 58.200 -0.189 0.000 1.002 740 S CB -0.348 62.607 63.200 -0.408 0.000 0.829 740 S HN 0.602 nan 8.310 nan 0.000 0.467 741 A N 1.820 124.658 122.820 0.031 0.000 1.877 741 A HA -0.086 4.269 4.320 0.058 0.000 0.216 741 A C 2.061 179.651 177.584 0.010 0.000 1.186 741 A CA 1.480 53.565 52.037 0.080 0.000 0.620 741 A CB -0.497 18.579 19.000 0.128 0.000 0.822 741 A HN 0.375 nan 8.150 nan 0.000 0.443 742 M N -0.399 119.200 119.600 -0.002 0.000 2.296 742 M HA 0.029 4.544 4.480 0.058 0.000 0.265 742 M C 2.217 178.497 176.300 -0.033 0.000 1.064 742 M CA 1.165 56.458 55.300 -0.012 0.000 1.109 742 M CB -1.525 31.070 32.600 -0.009 0.000 1.396 742 M HN 0.464 nan 8.290 nan 0.000 0.430 743 A N -0.389 122.396 122.820 -0.058 0.000 2.206 743 A HA 0.395 4.750 4.320 0.058 0.000 0.211 743 A C 1.518 179.048 177.584 -0.089 0.000 1.158 743 A CA 0.813 52.805 52.037 -0.076 0.000 0.761 743 A CB -0.836 18.104 19.000 -0.100 0.000 0.801 743 A HN 0.630 nan 8.150 nan 0.000 0.473 744 G N -0.198 108.551 108.800 -0.086 0.000 2.289 744 G HA2 -0.161 3.833 3.960 0.058 0.000 0.280 744 G HA3 -0.161 3.833 3.960 0.058 0.000 0.280 744 G C 0.146 174.963 174.900 -0.138 0.000 1.089 744 G CA 0.531 45.582 45.100 -0.083 0.000 0.939 744 G HN 0.986 nan 8.290 nan 0.000 0.499 745 S N -0.464 115.099 115.700 -0.229 0.000 2.554 745 S HA 0.734 5.239 4.470 0.058 0.000 0.278 745 S C 0.630 175.012 174.600 -0.363 0.000 1.242 745 S CA -0.856 57.127 58.200 -0.360 0.000 1.051 745 S CB 0.389 63.234 63.200 -0.591 0.000 0.986 745 S HN 0.436 nan 8.310 nan 0.000 0.502 746 I N 4.066 124.425 120.570 -0.352 0.000 2.354 746 I HA 0.355 4.560 4.170 0.058 0.000 0.286 746 I C 1.286 177.005 176.117 -0.663 0.000 1.007 746 I CA -0.097 60.961 61.300 -0.404 0.000 1.167 746 I CB 0.273 38.119 38.000 -0.257 0.000 1.320 746 I HN 1.012 nan 8.210 nan 0.000 0.458 747 G N 4.687 112.826 108.800 -1.101 0.000 2.148 747 G HA2 -0.220 3.775 3.960 0.058 0.000 0.254 747 G HA3 -0.220 3.775 3.960 0.058 0.000 0.254 747 G C 0.713 175.213 174.900 -0.666 0.000 0.981 747 G CA 0.123 44.289 45.100 -1.557 0.000 0.670 747 G HN 0.951 nan 8.290 nan 0.000 0.528 748 G N -0.459 107.954 108.800 -0.645 0.000 4.486 748 G HA2 0.485 4.480 3.960 0.058 0.000 0.306 748 G HA3 0.485 4.480 3.960 0.058 0.000 0.306 748 G C 0.034 174.667 174.900 -0.445 0.000 1.331 748 G CA -0.506 44.334 45.100 -0.433 0.000 1.113 748 G HN 0.393 nan 8.290 nan 0.000 0.594 749 Y N 1.722 121.956 120.300 -0.110 0.000 2.880 749 Y HA 0.274 4.859 4.550 0.057 0.000 0.386 749 Y C 0.628 176.536 175.900 0.014 0.000 1.172 749 Y CA -0.874 57.208 58.100 -0.030 0.000 1.770 749 Y CB -0.263 38.207 38.460 0.016 0.000 1.809 749 Y HN 0.557 nan 8.280 nan 0.000 0.472 750 N N -1.927 116.814 118.700 0.067 0.000 2.927 750 N HA 0.627 5.401 4.740 0.058 0.000 0.248 750 N C -0.038 175.491 175.510 0.031 0.000 1.443 750 N CA -0.510 52.581 53.050 0.069 0.000 0.870 750 N CB 0.751 39.286 38.487 0.081 0.000 1.444 750 N HN -0.027 nan 8.380 nan 0.000 0.519 751 A N -0.149 122.699 122.820 0.046 0.000 1.850 751 A HA 0.065 4.420 4.320 0.058 0.000 0.212 751 A C 0.870 178.500 177.584 0.077 0.000 1.208 751 A CA 1.572 53.613 52.037 0.008 0.000 0.609 751 A CB -0.942 18.018 19.000 -0.068 0.000 0.860 751 A HN 0.979 nan 8.150 nan 0.000 0.448 752 H N -4.707 114.348 119.070 -0.024 0.000 3.233 752 H HA 0.639 5.229 4.556 0.058 0.000 0.232 752 H C 0.940 176.247 175.328 -0.035 0.000 1.322 752 H CA 0.112 56.141 56.048 -0.032 0.000 1.043 752 H CB -0.176 29.569 29.762 -0.029 0.000 2.572 752 H HN 0.301 nan 8.280 nan 0.000 0.597 753 A N 1.486 124.335 122.820 0.049 0.000 1.940 753 A HA -0.284 4.071 4.320 0.058 0.000 0.221 753 A C 2.596 180.102 177.584 -0.129 0.000 1.190 753 A CA 2.532 54.538 52.037 -0.051 0.000 0.647 753 A CB -1.010 17.985 19.000 -0.008 0.000 0.821 753 A HN 0.760 nan 8.150 nan 0.000 0.457 754 A N -0.317 122.443 122.820 -0.100 0.000 1.933 754 A HA -0.223 4.132 4.320 0.058 0.000 0.218 754 A C 1.943 179.434 177.584 -0.155 0.000 1.175 754 A CA 1.838 53.798 52.037 -0.128 0.000 0.628 754 A CB -0.662 18.286 19.000 -0.086 0.000 0.814 754 A HN 0.578 nan 8.150 nan 0.000 0.444 755 N N -0.020 118.578 118.700 -0.170 0.000 2.061 755 N HA -0.167 4.608 4.740 0.058 0.000 0.193 755 N C 1.492 176.878 175.510 -0.208 0.000 1.030 755 N CA 1.820 54.755 53.050 -0.192 0.000 0.856 755 N CB -0.443 37.885 38.487 -0.266 0.000 1.023 755 N HN 0.455 nan 8.380 nan 0.000 0.424 756 I N 0.296 120.704 120.570 -0.270 0.000 2.233 756 I HA -0.144 4.061 4.170 0.058 0.000 0.243 756 I C 2.249 178.273 176.117 -0.154 0.000 1.093 756 I CA 0.494 61.678 61.300 -0.193 0.000 1.380 756 I CB -0.542 37.344 38.000 -0.191 0.000 1.067 756 I HN -0.125 nan 8.210 nan 0.000 0.413 757 V N 0.222 120.009 119.914 -0.212 0.000 2.324 757 V HA -0.343 3.812 4.120 0.058 0.000 0.250 757 V C 2.442 178.302 176.094 -0.389 0.000 1.060 757 V CA 2.552 64.639 62.300 -0.355 0.000 1.042 757 V CB -1.151 30.395 31.823 -0.462 0.000 0.650 757 V HN 0.474 nan 8.190 nan 0.000 0.450 758 T N -0.037 114.369 114.554 -0.247 0.000 2.812 758 T HA -0.054 4.331 4.350 0.058 0.000 0.264 758 T C 2.047 176.735 174.700 -0.020 0.000 1.042 758 T CA 1.396 63.417 62.100 -0.132 0.000 1.140 758 T CB -0.345 68.466 68.868 -0.094 0.000 0.870 758 T HN 0.568 nan 8.240 nan 0.000 0.445 759 A N 1.199 123.997 122.820 -0.036 0.000 1.902 759 A HA 0.008 4.363 4.320 0.058 0.000 0.217 759 A C 2.235 179.844 177.584 0.041 0.000 1.181 759 A CA 1.182 53.218 52.037 -0.001 0.000 0.623 759 A CB -0.731 18.255 19.000 -0.024 0.000 0.818 759 A HN 0.512 nan 8.150 nan 0.000 0.443 760 I N -2.014 118.590 120.570 0.057 0.000 2.315 760 I HA -0.218 3.987 4.170 0.058 0.000 0.248 760 I C 2.295 178.533 176.117 0.201 0.000 1.117 760 I CA 1.007 62.373 61.300 0.109 0.000 1.404 760 I CB -0.338 37.730 38.000 0.114 0.000 1.071 760 I HN 0.314 nan 8.210 nan 0.000 0.419 761 Y N 0.748 121.035 120.300 -0.023 0.000 2.200 761 Y HA -0.159 4.424 4.550 0.055 0.000 0.290 761 Y C 2.407 178.302 175.900 -0.008 0.000 1.137 761 Y CA 1.034 59.124 58.100 -0.016 0.000 1.163 761 Y CB -0.577 37.875 38.460 -0.014 0.000 0.988 761 Y HN 0.089 nan 8.280 nan 0.000 0.518 762 I N -0.870 119.792 120.570 0.153 0.000 2.252 762 I HA -0.286 3.919 4.170 0.058 0.000 0.245 762 I C 2.532 178.680 176.117 0.051 0.000 1.102 762 I CA 1.105 62.453 61.300 0.082 0.000 1.385 762 I CB -0.594 37.443 38.000 0.063 0.000 1.064 762 I HN 0.112 nan 8.210 nan 0.000 0.414 763 A N -0.410 122.440 122.820 0.050 0.000 1.902 763 A HA -0.221 4.134 4.320 0.058 0.000 0.217 763 A C 2.091 179.685 177.584 0.017 0.000 1.181 763 A CA 1.680 53.736 52.037 0.031 0.000 0.623 763 A CB -0.922 18.096 19.000 0.030 0.000 0.818 763 A HN 0.571 nan 8.150 nan 0.000 0.443 764 C N -1.071 118.234 119.300 0.008 0.000 2.780 764 C HA 0.507 5.002 4.460 0.058 0.000 0.287 764 C C 1.709 176.670 174.990 -0.049 0.000 1.288 764 C CA -0.107 58.897 59.018 -0.023 0.000 1.713 764 C CB -1.068 26.649 27.740 -0.038 0.000 1.955 764 C HN 1.085 nan 8.230 nan 0.000 0.613 765 G N 1.478 110.260 108.800 -0.031 0.000 2.176 765 G HA2 -0.186 3.809 3.960 0.058 0.000 0.252 765 G HA3 -0.186 3.809 3.960 0.058 0.000 0.252 765 G C 0.005 174.861 174.900 -0.073 0.000 1.024 765 G CA 0.042 45.123 45.100 -0.033 0.000 0.755 765 G HN 0.514 nan 8.290 nan 0.000 0.507 766 Q N 0.045 119.766 119.800 -0.131 0.000 2.316 766 Q HA 0.333 4.707 4.340 0.058 0.000 0.215 766 Q C 0.043 175.993 176.000 -0.083 0.000 1.020 766 Q CA -0.520 55.144 55.803 -0.233 0.000 0.970 766 Q CB 0.526 28.859 28.738 -0.676 0.000 1.187 766 Q HN 0.331 nan 8.270 nan 0.000 0.546 767 D N 0.131 120.493 120.400 -0.063 0.000 2.374 767 D HA 0.228 4.903 4.640 0.058 0.000 0.240 767 D C 0.217 176.611 176.300 0.156 0.000 1.229 767 D CA -0.072 53.952 54.000 0.040 0.000 0.895 767 D CB 0.820 41.641 40.800 0.035 0.000 1.046 767 D HN 0.521 nan 8.370 nan 0.000 0.498 768 A N 3.635 126.550 122.820 0.158 0.000 2.119 768 A HA 0.017 4.372 4.320 0.058 0.000 0.217 768 A C 2.018 179.677 177.584 0.125 0.000 1.153 768 A CA 1.281 53.438 52.037 0.200 0.000 0.692 768 A CB -0.087 18.987 19.000 0.124 0.000 0.799 768 A HN 0.595 nan 8.150 nan 0.000 0.458 769 A N -0.539 122.338 122.820 0.095 0.000 2.067 769 A HA -0.137 4.218 4.320 0.058 0.000 0.219 769 A C 1.891 179.518 177.584 0.071 0.000 1.158 769 A CA 1.240 53.315 52.037 0.063 0.000 0.661 769 A CB -0.391 18.639 19.000 0.050 0.000 0.801 769 A HN 0.635 nan 8.150 nan 0.000 0.452 770 Q N 0.312 120.184 119.800 0.120 0.000 2.482 770 Q HA -0.091 4.284 4.340 0.058 0.000 0.209 770 Q C 1.460 177.524 176.000 0.107 0.000 0.961 770 Q CA 0.555 56.438 55.803 0.133 0.000 0.945 770 Q CB -0.193 28.653 28.738 0.180 0.000 1.012 770 Q HN 0.904 nan 8.270 nan 0.000 0.515 771 N N 0.069 118.783 118.700 0.023 0.000 2.381 771 N HA -0.121 4.653 4.740 0.058 0.000 0.182 771 N C 1.467 176.931 175.510 -0.078 0.000 1.025 771 N CA 0.758 53.722 53.050 -0.143 0.000 0.888 771 N CB -0.216 38.145 38.487 -0.209 0.000 0.965 771 N HN 0.044 nan 8.380 nan 0.000 0.438 772 V N 1.264 121.163 119.914 -0.026 0.000 2.231 772 V HA -0.225 3.929 4.120 0.058 0.000 0.250 772 V C 2.676 178.763 176.094 -0.012 0.000 1.058 772 V CA 2.435 64.724 62.300 -0.019 0.000 1.022 772 V CB -1.230 30.592 31.823 -0.002 0.000 0.640 772 V HN 0.615 nan 8.190 nan 0.000 0.445 773 G N -1.988 106.821 108.800 0.015 0.000 2.492 773 G HA2 -0.114 3.881 3.960 0.058 0.000 0.214 773 G HA3 -0.114 3.881 3.960 0.058 0.000 0.214 773 G C 1.752 176.680 174.900 0.047 0.000 1.147 773 G CA 0.782 45.906 45.100 0.039 0.000 0.809 773 G HN 0.491 nan 8.290 nan 0.000 0.533 774 S N 1.137 116.853 115.700 0.027 0.000 2.419 774 S HA -0.063 4.441 4.470 0.058 0.000 0.233 774 S C 2.472 177.048 174.600 -0.040 0.000 1.016 774 S CA 1.136 59.345 58.200 0.015 0.000 0.974 774 S CB -0.072 63.138 63.200 0.017 0.000 0.786 774 S HN 0.318 nan 8.310 nan 0.000 0.492 775 S N 1.818 117.476 115.700 -0.069 0.000 2.561 775 S HA 0.104 4.609 4.470 0.058 0.000 0.225 775 S C 0.459 175.068 174.600 0.015 0.000 0.977 775 S CA -0.102 58.061 58.200 -0.061 0.000 0.926 775 S CB -0.261 62.888 63.200 -0.086 0.000 0.769 775 S HN 0.427 nan 8.310 nan 0.000 0.533 776 N N 1.753 120.497 118.700 0.074 0.000 2.359 776 N HA 0.088 4.863 4.740 0.058 0.000 0.261 776 N C -0.632 175.049 175.510 0.285 0.000 1.267 776 N CA 0.381 53.543 53.050 0.188 0.000 0.864 776 N CB 0.364 39.063 38.487 0.354 0.000 1.063 776 N HN 0.251 nan 8.380 nan 0.000 0.474 777 C N 4.177 123.666 119.300 0.315 0.000 2.989 777 C HA 0.489 4.984 4.460 0.058 0.000 0.397 777 C C -0.687 174.519 174.990 0.360 0.000 1.022 777 C CA -1.006 58.191 59.018 0.297 0.000 1.232 777 C CB 0.140 27.964 27.740 0.140 0.000 1.638 777 C HN 0.759 nan 8.230 nan 0.000 0.534 778 I N 5.572 126.390 120.570 0.413 0.000 2.339 778 I HA 0.506 4.711 4.170 0.058 0.000 0.290 778 I C -0.010 176.211 176.117 0.174 0.000 0.994 778 I CA 0.439 61.945 61.300 0.344 0.000 1.191 778 I CB 1.513 39.738 38.000 0.375 0.000 1.343 778 I HN 0.744 nan 8.210 nan 0.000 0.458 779 T N 8.341 122.980 114.554 0.141 0.000 2.749 779 T HA 0.528 4.912 4.350 0.058 0.000 0.287 779 T C -0.292 174.443 174.700 0.058 0.000 0.970 779 T CA -0.346 61.799 62.100 0.075 0.000 0.980 779 T CB 0.708 69.615 68.868 0.065 0.000 0.924 779 T HN 0.362 nan 8.240 nan 0.000 0.456 780 L N 3.761 124.999 121.223 0.025 0.000 2.342 780 L HA 0.690 5.065 4.340 0.058 0.000 0.271 780 L C -0.281 176.592 176.870 0.005 0.000 1.008 780 L CA -0.850 54.008 54.840 0.031 0.000 0.818 780 L CB 1.911 44.002 42.059 0.053 0.000 1.296 780 L HN 0.413 nan 8.230 nan 0.000 0.427 781 M N 2.713 122.336 119.600 0.039 0.000 2.224 781 M HA 0.408 4.923 4.480 0.058 0.000 0.281 781 M C -1.272 175.078 176.300 0.084 0.000 1.025 781 M CA -0.326 54.997 55.300 0.039 0.000 0.954 781 M CB 2.793 35.407 32.600 0.023 0.000 1.639 781 M HN 0.588 nan 8.290 nan 0.000 0.461 782 E N 1.285 121.568 120.200 0.138 0.000 2.369 782 E HA 0.752 5.137 4.350 0.058 0.000 0.270 782 E C -1.000 175.671 176.600 0.118 0.000 0.909 782 E CA -0.741 55.742 56.400 0.138 0.000 0.775 782 E CB 2.780 32.594 29.700 0.190 0.000 1.270 782 E HN 0.753 nan 8.360 nan 0.000 0.445 783 A N 1.364 124.227 122.820 0.073 0.000 2.354 783 A HA 0.524 4.879 4.320 0.058 0.000 0.269 783 A C -0.237 177.376 177.584 0.048 0.000 1.109 783 A CA -0.048 52.022 52.037 0.055 0.000 0.800 783 A CB 1.082 20.102 19.000 0.034 0.000 1.045 783 A HN 0.358 nan 8.150 nan 0.000 0.489 784 S N 0.782 116.510 115.700 0.048 0.000 2.661 784 S HA 0.829 5.333 4.470 0.058 0.000 0.285 784 S C 0.083 174.696 174.600 0.022 0.000 1.138 784 S CA 0.727 58.944 58.200 0.029 0.000 0.855 784 S CB 1.071 64.301 63.200 0.049 0.000 1.136 784 S HN 2.807 nan 8.310 nan 0.000 0.484 785 G N 2.226 111.032 108.800 0.010 0.000 2.760 785 G HA2 -0.121 3.873 3.960 0.058 0.000 0.246 785 G HA3 -0.121 3.873 3.960 0.058 0.000 0.246 785 G C -1.909 172.994 174.900 0.005 0.000 1.359 785 G CA -0.083 45.022 45.100 0.009 0.000 0.861 785 G HN 0.668 nan 8.290 nan 0.000 0.541 786 P HA 0.050 nan 4.420 nan 0.000 0.221 786 P C 1.292 178.594 177.300 0.003 0.000 1.155 786 P CA 2.370 65.471 63.100 0.002 0.000 0.812 786 P CB 0.002 31.704 31.700 0.002 0.000 0.801 787 T N -3.737 110.821 114.554 0.006 0.000 3.266 787 T HA 0.224 4.608 4.350 0.058 0.000 0.278 787 T C 0.330 175.035 174.700 0.009 0.000 1.010 787 T CA -0.632 61.472 62.100 0.006 0.000 0.909 787 T CB -1.108 67.764 68.868 0.006 0.000 1.122 787 T HN -0.067 nan 8.240 nan 0.000 0.536 788 N N 1.759 120.465 118.700 0.010 0.000 2.727 788 N HA -0.156 4.619 4.740 0.058 0.000 0.249 788 N C 0.210 175.731 175.510 0.019 0.000 1.048 788 N CA 0.956 54.015 53.050 0.015 0.000 0.714 788 N CB -1.086 37.409 38.487 0.013 0.000 0.959 788 N HN 0.735 nan 8.380 nan 0.000 0.544 789 E N -0.753 119.458 120.200 0.019 0.000 2.539 789 E HA 0.057 4.442 4.350 0.058 0.000 0.215 789 E C -0.536 176.079 176.600 0.024 0.000 0.965 789 E CA -0.192 56.220 56.400 0.019 0.000 1.019 789 E CB 0.505 30.213 29.700 0.014 0.000 1.059 789 E HN 0.270 nan 8.360 nan 0.000 0.496 790 D N 0.864 121.283 120.400 0.031 0.000 2.193 790 D HA 0.200 4.875 4.640 0.058 0.000 0.249 790 D C -0.645 175.689 176.300 0.058 0.000 1.034 790 D CA -0.493 53.532 54.000 0.041 0.000 0.902 790 D CB 2.014 42.840 40.800 0.044 0.000 1.182 790 D HN -0.059 nan 8.370 nan 0.000 0.436 791 L N 2.916 124.175 121.223 0.061 0.000 2.277 791 L HA 0.229 4.603 4.340 0.058 0.000 0.284 791 L C -1.268 175.662 176.870 0.100 0.000 1.028 791 L CA -0.809 54.072 54.840 0.068 0.000 0.835 791 L CB 0.390 42.469 42.059 0.033 0.000 1.215 791 L HN 0.230 nan 8.230 nan 0.000 0.425 792 Y N 5.954 126.260 120.300 0.010 0.000 2.402 792 Y HA 0.434 5.019 4.550 0.058 0.000 0.333 792 Y C -0.431 175.477 175.900 0.014 0.000 1.076 792 Y CA -0.088 58.018 58.100 0.011 0.000 1.299 792 Y CB 0.638 39.102 38.460 0.008 0.000 1.197 792 Y HN 0.646 nan 8.280 nan 0.000 0.517 793 I N 6.101 126.343 120.570 -0.546 0.000 2.608 793 I HA 0.615 4.819 4.170 0.058 0.000 0.295 793 I C -1.286 174.449 176.117 -0.637 0.000 1.049 793 I CA -0.338 60.699 61.300 -0.437 0.000 1.063 793 I CB 1.551 39.438 38.000 -0.188 0.000 1.248 793 I HN 0.719 nan 8.210 nan 0.000 0.424 794 S N 5.759 121.219 115.700 -0.401 0.000 2.546 794 S HA 0.676 5.180 4.470 0.058 0.000 0.274 794 S C -1.273 173.271 174.600 -0.093 0.000 1.121 794 S CA -0.696 57.355 58.200 -0.249 0.000 0.887 794 S CB 1.471 64.555 63.200 -0.195 0.000 1.094 794 S HN 0.700 nan 8.310 nan 0.000 0.474 795 C N 2.144 121.413 119.300 -0.052 0.000 2.408 795 C HA 0.826 5.321 4.460 0.058 0.000 0.321 795 C C -0.004 174.988 174.990 0.003 0.000 1.245 795 C CA -0.353 58.664 59.018 -0.002 0.000 1.523 795 C CB 1.121 28.865 27.740 0.006 0.000 2.178 795 C HN 0.959 nan 8.230 nan 0.000 0.488 796 T N 4.867 119.435 114.554 0.023 0.000 2.786 796 T HA 0.539 4.924 4.350 0.058 0.000 0.283 796 T C -0.396 174.312 174.700 0.015 0.000 0.992 796 T CA -0.197 61.898 62.100 -0.009 0.000 0.954 796 T CB 0.676 69.514 68.868 -0.050 0.000 0.934 796 T HN 0.563 nan 8.240 nan 0.000 0.440 797 M N 5.324 124.921 119.600 -0.005 0.000 1.999 797 M HA 0.272 4.787 4.480 0.058 0.000 0.299 797 M C -1.980 174.309 176.300 -0.019 0.000 0.900 797 M CA -2.071 53.247 55.300 0.030 0.000 0.904 797 M CB 2.553 35.175 32.600 0.038 0.000 1.477 797 M HN 0.251 nan 8.290 nan 0.000 0.403 798 P HA 0.015 nan 4.420 nan 0.000 0.245 798 P C 0.137 177.416 177.300 -0.035 0.000 1.206 798 P CA 0.641 63.673 63.100 -0.113 0.000 0.781 798 P CB 0.219 31.754 31.700 -0.276 0.000 0.994 799 S N -1.102 114.615 115.700 0.028 0.000 2.598 799 S HA 0.336 4.841 4.470 0.058 0.000 0.209 799 S C -0.147 174.492 174.600 0.065 0.000 1.029 799 S CA -0.630 57.597 58.200 0.045 0.000 1.172 799 S CB -1.219 62.022 63.200 0.069 0.000 1.427 799 S HN -0.100 nan 8.310 nan 0.000 0.418 800 I N 2.406 123.013 120.570 0.061 0.000 2.406 800 I HA 0.146 4.350 4.170 0.058 0.000 0.293 800 I C 0.120 176.302 176.117 0.108 0.000 1.101 800 I CA 0.186 61.548 61.300 0.102 0.000 1.334 800 I CB 0.307 38.358 38.000 0.084 0.000 1.421 800 I HN 0.415 nan 8.210 nan 0.000 0.513 801 E N 7.405 127.700 120.200 0.158 0.000 2.044 801 E HA 0.581 4.966 4.350 0.058 0.000 0.282 801 E C -0.605 176.022 176.600 0.045 0.000 1.031 801 E CA -0.080 56.382 56.400 0.103 0.000 0.824 801 E CB 1.476 31.243 29.700 0.112 0.000 1.076 801 E HN 0.483 nan 8.360 nan 0.000 0.395 802 I N 1.438 121.986 120.570 -0.036 0.000 3.195 802 I HA 0.734 4.939 4.170 0.058 0.000 0.313 802 I C -0.762 175.283 176.117 -0.120 0.000 1.237 802 I CA -0.625 60.584 61.300 -0.152 0.000 0.963 802 I CB 2.279 40.205 38.000 -0.123 0.000 1.278 802 I HN 0.565 nan 8.210 nan 0.000 0.460 803 G N 0.158 108.868 108.800 -0.151 0.000 2.601 803 G HA2 0.444 4.439 3.960 0.058 0.000 0.291 803 G HA3 0.444 4.439 3.960 0.058 0.000 0.291 803 G C -0.497 174.339 174.900 -0.107 0.000 1.456 803 G CA 0.285 45.320 45.100 -0.108 0.000 0.804 803 G HN 0.619 nan 8.290 nan 0.000 0.499 804 T N -2.817 111.689 114.554 -0.080 0.000 3.058 804 T HA 0.452 4.837 4.350 0.058 0.000 0.278 804 T C 0.097 174.770 174.700 -0.045 0.000 0.974 804 T CA 0.086 62.148 62.100 -0.064 0.000 0.893 804 T CB 0.430 69.263 68.868 -0.057 0.000 1.138 804 T HN 0.585 nan 8.240 nan 0.000 0.529 805 V N 1.206 121.095 119.914 -0.041 0.000 2.680 805 V HA 0.824 4.979 4.120 0.058 0.000 0.309 805 V C 0.797 176.881 176.094 -0.016 0.000 1.052 805 V CA 0.143 62.431 62.300 -0.019 0.000 0.908 805 V CB 0.831 32.650 31.823 -0.006 0.000 1.001 805 V HN 0.918 nan 8.190 nan 0.000 0.431 806 G N 2.706 111.502 108.800 -0.006 0.000 2.795 806 G HA2 0.411 4.406 3.960 0.058 0.000 0.664 806 G HA3 0.411 4.406 3.960 0.058 0.000 0.664 806 G C 0.516 175.411 174.900 -0.008 0.000 1.381 806 G CA -0.236 44.863 45.100 -0.001 0.000 0.853 806 G HN 2.326 nan 8.290 nan 0.000 0.545 807 G N -0.486 108.314 108.800 0.000 0.000 2.596 807 G HA2 0.162 4.156 3.960 0.058 0.000 0.295 807 G HA3 0.162 4.156 3.960 0.058 0.000 0.295 807 G C 1.941 176.842 174.900 0.003 0.000 1.240 807 G CA 1.998 47.098 45.100 0.001 0.000 0.985 807 G HN 2.529 nan 8.290 nan 0.000 0.555 808 G N -0.537 108.262 108.800 -0.002 0.000 2.559 808 G HA2 0.202 4.197 3.960 0.058 0.000 0.216 808 G HA3 0.202 4.197 3.960 0.058 0.000 0.216 808 G C 1.779 176.676 174.900 -0.006 0.000 1.126 808 G CA 2.181 47.284 45.100 0.005 0.000 0.778 808 G HN 1.923 nan 8.290 nan 0.000 0.543 809 T N -2.058 112.484 114.554 -0.020 0.000 3.160 809 T HA 0.039 4.424 4.350 0.058 0.000 0.257 809 T C 1.753 176.444 174.700 -0.014 0.000 1.147 809 T CA 0.509 62.595 62.100 -0.024 0.000 1.064 809 T CB -0.164 68.682 68.868 -0.037 0.000 0.949 809 T HN 0.099 nan 8.240 nan 0.000 0.526 810 N N 0.862 119.558 118.700 -0.007 0.000 2.463 810 N HA 0.210 4.984 4.740 0.058 0.000 0.181 810 N C 0.249 175.751 175.510 -0.012 0.000 1.078 810 N CA 0.199 53.246 53.050 -0.005 0.000 0.902 810 N CB 0.002 38.492 38.487 0.003 0.000 0.970 810 N HN 0.504 nan 8.380 nan 0.000 0.451 811 L N 1.036 122.253 121.223 -0.009 0.000 2.334 811 L HA 0.253 4.628 4.340 0.058 0.000 0.277 811 L C 1.719 178.568 176.870 -0.034 0.000 1.075 811 L CA -0.431 54.396 54.840 -0.021 0.000 0.804 811 L CB 1.392 43.462 42.059 0.019 0.000 1.174 811 L HN -0.114 nan 8.230 nan 0.000 0.438 812 L N 2.496 123.678 121.223 -0.067 0.000 2.056 812 L HA -0.096 4.278 4.340 0.058 0.000 0.207 812 L C -0.448 176.395 176.870 -0.044 0.000 1.078 812 L CA 1.255 56.058 54.840 -0.062 0.000 0.749 812 L CB -1.401 40.604 42.059 -0.089 0.000 0.901 812 L HN 0.587 nan 8.230 nan 0.000 0.433 813 P HA -0.162 nan 4.420 nan 0.000 0.216 813 P C 1.438 178.734 177.300 -0.007 0.000 1.153 813 P CA 1.105 64.193 63.100 -0.020 0.000 0.848 813 P CB 0.078 31.775 31.700 -0.004 0.000 0.787 814 Q N -0.529 119.270 119.800 -0.002 0.000 2.170 814 Q HA -0.144 4.230 4.340 0.058 0.000 0.203 814 Q C 2.277 178.271 176.000 -0.010 0.000 0.976 814 Q CA 1.439 57.241 55.803 -0.002 0.000 0.858 814 Q CB -0.724 28.014 28.738 -0.000 0.000 0.907 814 Q HN 0.393 nan 8.270 nan 0.000 0.433 815 Q N -0.834 118.957 119.800 -0.014 0.000 2.230 815 Q HA -0.022 4.353 4.340 0.058 0.000 0.202 815 Q C 1.929 177.924 176.000 -0.009 0.000 0.963 815 Q CA 0.909 56.703 55.803 -0.014 0.000 0.866 815 Q CB -0.072 28.656 28.738 -0.018 0.000 0.931 815 Q HN 0.425 nan 8.270 nan 0.000 0.452 816 A N 0.064 122.878 122.820 -0.009 0.000 1.933 816 A HA -0.184 4.171 4.320 0.058 0.000 0.218 816 A C 2.199 179.786 177.584 0.004 0.000 1.175 816 A CA 1.192 53.227 52.037 -0.004 0.000 0.628 816 A CB -0.705 18.291 19.000 -0.007 0.000 0.814 816 A HN 0.469 nan 8.150 nan 0.000 0.444 817 C N -0.921 118.381 119.300 0.004 0.000 2.475 817 C HA 0.091 4.586 4.460 0.058 0.000 0.279 817 C C 2.593 177.588 174.990 0.010 0.000 1.322 817 C CA 0.649 59.673 59.018 0.010 0.000 1.734 817 C CB -1.401 26.345 27.740 0.009 0.000 2.005 817 C HN 0.619 nan 8.230 nan 0.000 0.495 818 L N 0.407 121.629 121.223 -0.001 0.000 2.046 818 L HA -0.226 4.149 4.340 0.058 0.000 0.208 818 L C 2.777 179.654 176.870 0.012 0.000 1.077 818 L CA 1.554 56.392 54.840 -0.004 0.000 0.747 818 L CB -0.778 41.271 42.059 -0.016 0.000 0.896 818 L HN 0.443 nan 8.230 nan 0.000 0.432 819 Q N -0.658 119.149 119.800 0.012 0.000 2.167 819 Q HA -0.195 4.179 4.340 0.058 0.000 0.202 819 Q C 2.355 178.375 176.000 0.033 0.000 0.970 819 Q CA 1.297 57.111 55.803 0.019 0.000 0.855 819 Q CB -0.101 28.643 28.738 0.010 0.000 0.911 819 Q HN 0.530 nan 8.270 nan 0.000 0.438 820 M N 0.077 119.697 119.600 0.035 0.000 2.106 820 M HA -0.224 4.290 4.480 0.058 0.000 0.259 820 M C 1.743 178.097 176.300 0.089 0.000 1.068 820 M CA 1.511 56.841 55.300 0.050 0.000 1.100 820 M CB -0.112 32.515 32.600 0.046 0.000 1.351 820 M HN 0.233 nan 8.290 nan 0.000 0.404 821 L N -1.301 119.981 121.223 0.099 0.000 2.558 821 L HA 0.160 4.535 4.340 0.058 0.000 0.225 821 L C 1.258 178.244 176.870 0.192 0.000 1.128 821 L CA 0.240 55.186 54.840 0.177 0.000 0.868 821 L CB -0.194 41.907 42.059 0.070 0.000 1.006 821 L HN 0.600 nan 8.230 nan 0.000 0.454 822 G N 0.683 109.548 108.800 0.108 0.000 2.147 822 G HA2 -0.256 3.739 3.960 0.058 0.000 0.244 822 G HA3 -0.256 3.739 3.960 0.058 0.000 0.244 822 G C 0.579 175.518 174.900 0.065 0.000 1.005 822 G CA 0.370 45.523 45.100 0.088 0.000 0.713 822 G HN 0.343 nan 8.290 nan 0.000 0.515 823 V N -3.144 116.793 119.914 0.038 0.000 3.253 823 V HA 0.490 4.645 4.120 0.058 0.000 0.320 823 V C 0.707 176.797 176.094 -0.008 0.000 1.442 823 V CA 0.355 62.659 62.300 0.007 0.000 1.097 823 V CB 0.901 32.712 31.823 -0.020 0.000 1.008 823 V HN 0.396 nan 8.190 nan 0.000 0.463 824 Q N 2.134 121.934 119.800 -0.000 0.000 2.311 824 Q HA 0.454 4.829 4.340 0.058 0.000 0.272 824 Q C 0.787 176.782 176.000 -0.008 0.000 1.012 824 Q CA 1.829 57.627 55.803 -0.007 0.000 0.891 824 Q CB 0.841 29.578 28.738 -0.003 0.000 1.201 824 Q HN 1.118 nan 8.270 nan 0.000 0.391 825 G N 2.870 111.661 108.800 -0.014 0.000 2.698 825 G HA2 -0.200 3.795 3.960 0.058 0.000 0.233 825 G HA3 -0.200 3.795 3.960 0.058 0.000 0.233 825 G C -0.654 174.238 174.900 -0.013 0.000 1.352 825 G CA -0.270 44.825 45.100 -0.009 0.000 0.879 825 G HN 1.037 nan 8.290 nan 0.000 0.567 826 A N -1.139 121.680 122.820 -0.001 0.000 2.363 826 A HA 0.539 4.894 4.320 0.058 0.000 0.270 826 A C 0.782 178.368 177.584 0.003 0.000 1.121 826 A CA 0.714 52.748 52.037 -0.003 0.000 0.800 826 A CB 0.714 19.736 19.000 0.037 0.000 1.052 826 A HN 2.213 nan 8.150 nan 0.000 0.493 827 C N 3.239 122.532 119.300 -0.012 0.000 2.394 827 C HA 0.400 4.895 4.460 0.058 0.000 0.362 827 C C 1.438 176.444 174.990 0.027 0.000 1.268 827 C CA -0.604 58.416 59.018 0.003 0.000 1.828 827 C CB -1.044 26.691 27.740 -0.010 0.000 2.442 827 C HN 1.016 nan 8.230 nan 0.000 0.549 828 K N 2.746 123.170 120.400 0.040 0.000 2.007 828 K HA -0.070 4.285 4.320 0.058 0.000 0.206 828 K C 1.440 178.078 176.600 0.064 0.000 1.047 828 K CA 2.201 58.526 56.287 0.062 0.000 0.937 828 K CB -0.092 32.437 32.500 0.048 0.000 0.718 828 K HN 0.879 nan 8.250 nan 0.000 0.438 829 D N -0.749 119.677 120.400 0.044 0.000 2.234 829 D HA -0.108 4.567 4.640 0.058 0.000 0.205 829 D C 0.294 176.618 176.300 0.041 0.000 0.962 829 D CA 0.640 54.665 54.000 0.041 0.000 0.855 829 D CB -0.010 40.807 40.800 0.030 0.000 0.951 829 D HN 0.008 nan 8.370 nan 0.000 0.500 830 N N 0.116 118.835 118.700 0.032 0.000 2.791 830 N HA 0.280 5.055 4.740 0.058 0.000 0.265 830 N C -2.866 172.644 175.510 -0.001 0.000 1.580 830 N CA -2.102 50.961 53.050 0.022 0.000 0.809 830 N CB 0.892 39.387 38.487 0.014 0.000 1.178 830 N HN -0.179 nan 8.380 nan 0.000 0.499 831 P HA 0.160 nan 4.420 nan 0.000 0.262 831 P C 0.836 178.036 177.300 -0.167 0.000 1.182 831 P CA 0.836 63.879 63.100 -0.095 0.000 0.761 831 P CB 0.637 32.316 31.700 -0.035 0.000 0.795 832 G N 2.871 111.544 108.800 -0.211 0.000 2.194 832 G HA2 -0.281 3.713 3.960 0.058 0.000 0.236 832 G HA3 -0.281 3.713 3.960 0.058 0.000 0.236 832 G C 1.122 175.964 174.900 -0.097 0.000 0.987 832 G CA 0.431 45.426 45.100 -0.174 0.000 0.635 832 G HN 0.521 nan 8.290 nan 0.000 0.520 833 E N 1.125 121.285 120.200 -0.067 0.000 2.150 833 E HA -0.014 4.370 4.350 0.058 0.000 0.193 833 E C 2.217 178.796 176.600 -0.034 0.000 0.985 833 E CA 1.805 58.183 56.400 -0.036 0.000 0.814 833 E CB -0.267 29.424 29.700 -0.015 0.000 0.752 833 E HN 0.498 nan 8.360 nan 0.000 0.466 834 N N 0.133 118.808 118.700 -0.043 0.000 2.135 834 N HA -0.056 4.718 4.740 0.058 0.000 0.186 834 N C 1.563 177.040 175.510 -0.057 0.000 1.027 834 N CA 1.562 54.589 53.050 -0.039 0.000 0.849 834 N CB -0.622 37.844 38.487 -0.035 0.000 1.002 834 N HN 0.277 nan 8.380 nan 0.000 0.425 835 A N 1.405 124.182 122.820 -0.070 0.000 1.902 835 A HA -0.093 4.262 4.320 0.058 0.000 0.217 835 A C 2.245 179.789 177.584 -0.066 0.000 1.181 835 A CA 1.100 53.092 52.037 -0.075 0.000 0.623 835 A CB -0.384 18.565 19.000 -0.084 0.000 0.818 835 A HN 0.205 nan 8.150 nan 0.000 0.443 836 R N -1.204 119.261 120.500 -0.058 0.000 2.081 836 R HA -0.175 4.200 4.340 0.058 0.000 0.235 836 R C 2.503 178.772 176.300 -0.053 0.000 1.131 836 R CA 1.695 57.767 56.100 -0.047 0.000 0.960 836 R CB -0.237 30.041 30.300 -0.037 0.000 0.856 836 R HN 0.638 nan 8.270 nan 0.000 0.436 837 Q N 0.886 120.652 119.800 -0.056 0.000 2.079 837 Q HA -0.135 4.240 4.340 0.058 0.000 0.200 837 Q C 1.868 177.777 176.000 -0.152 0.000 0.974 837 Q CA 1.269 57.023 55.803 -0.081 0.000 0.840 837 Q CB -0.235 28.477 28.738 -0.042 0.000 0.898 837 Q HN 0.205 nan 8.270 nan 0.000 0.430 838 L N 0.073 121.222 121.223 -0.123 0.000 2.046 838 L HA 0.017 4.392 4.340 0.058 0.000 0.208 838 L C 2.061 178.873 176.870 -0.098 0.000 1.077 838 L CA 2.162 56.923 54.840 -0.131 0.000 0.747 838 L CB -1.093 40.906 42.059 -0.099 0.000 0.896 838 L HN 0.259 nan 8.230 nan 0.000 0.432 839 A N -0.637 122.144 122.820 -0.064 0.000 1.933 839 A HA -0.193 4.162 4.320 0.058 0.000 0.218 839 A C 2.416 179.973 177.584 -0.045 0.000 1.175 839 A CA 1.562 53.583 52.037 -0.027 0.000 0.628 839 A CB -0.494 18.497 19.000 -0.015 0.000 0.814 839 A HN 0.480 nan 8.150 nan 0.000 0.444 840 R N -0.675 119.779 120.500 -0.075 0.000 2.081 840 R HA -0.038 4.336 4.340 0.058 0.000 0.235 840 R C 1.919 178.145 176.300 -0.123 0.000 1.131 840 R CA 1.580 57.631 56.100 -0.081 0.000 0.960 840 R CB -0.458 29.798 30.300 -0.074 0.000 0.856 840 R HN 0.569 nan 8.270 nan 0.000 0.436 841 I N 0.135 120.575 120.570 -0.216 0.000 2.315 841 I HA -0.243 3.962 4.170 0.058 0.000 0.248 841 I C 2.195 178.236 176.117 -0.127 0.000 1.117 841 I CA 0.942 62.078 61.300 -0.274 0.000 1.404 841 I CB -0.137 37.589 38.000 -0.455 0.000 1.071 841 I HN -0.031 nan 8.210 nan 0.000 0.419 842 V N -0.112 119.761 119.914 -0.069 0.000 2.261 842 V HA -0.358 3.797 4.120 0.058 0.000 0.246 842 V C 2.570 178.648 176.094 -0.027 0.000 1.047 842 V CA 2.023 64.314 62.300 -0.016 0.000 1.015 842 V CB -0.533 31.324 31.823 0.056 0.000 0.642 842 V HN 0.638 nan 8.190 nan 0.000 0.446 843 C N 0.800 120.085 119.300 -0.025 0.000 2.429 843 C HA -0.089 4.406 4.460 0.058 0.000 0.277 843 C C 2.923 177.901 174.990 -0.020 0.000 1.262 843 C CA 1.046 60.053 59.018 -0.019 0.000 1.733 843 C CB -1.534 26.196 27.740 -0.016 0.000 2.010 843 C HN 0.666 nan 8.230 nan 0.000 0.483 844 G N -0.826 107.957 108.800 -0.028 0.000 2.403 844 G HA2 -0.121 3.874 3.960 0.058 0.000 0.216 844 G HA3 -0.121 3.874 3.960 0.058 0.000 0.216 844 G C 1.762 176.659 174.900 -0.006 0.000 1.154 844 G CA 1.496 46.589 45.100 -0.012 0.000 0.784 844 G HN 0.542 nan 8.290 nan 0.000 0.538 845 T N 0.813 115.356 114.554 -0.017 0.000 2.904 845 T HA -0.044 4.340 4.350 0.058 0.000 0.267 845 T C 2.498 177.186 174.700 -0.020 0.000 1.059 845 T CA 0.858 62.950 62.100 -0.012 0.000 1.137 845 T CB -0.104 68.751 68.868 -0.021 0.000 0.879 845 T HN 0.043 nan 8.240 nan 0.000 0.467 846 V N 1.752 121.649 119.914 -0.028 0.000 2.287 846 V HA -0.216 3.938 4.120 0.058 0.000 0.248 846 V C 2.466 178.564 176.094 0.007 0.000 1.053 846 V CA 1.898 64.181 62.300 -0.028 0.000 1.027 846 V CB -0.549 31.259 31.823 -0.025 0.000 0.646 846 V HN 0.479 nan 8.190 nan 0.000 0.447 847 M N -0.371 119.232 119.600 0.004 0.000 2.108 847 M HA -0.198 4.316 4.480 0.058 0.000 0.261 847 M C 2.124 178.435 176.300 0.018 0.000 1.066 847 M CA 2.224 57.527 55.300 0.005 0.000 1.107 847 M CB -0.290 32.300 32.600 -0.017 0.000 1.356 847 M HN 0.369 nan 8.290 nan 0.000 0.406 848 A N 0.043 122.875 122.820 0.020 0.000 1.877 848 A HA -0.077 4.278 4.320 0.058 0.000 0.216 848 A C 2.287 179.908 177.584 0.062 0.000 1.186 848 A CA 1.879 53.936 52.037 0.032 0.000 0.620 848 A CB -1.760 17.258 19.000 0.029 0.000 0.822 848 A HN 0.621 nan 8.150 nan 0.000 0.443 849 G N -0.432 108.414 108.800 0.077 0.000 2.440 849 G HA2 -0.240 3.754 3.960 0.058 0.000 0.218 849 G HA3 -0.240 3.754 3.960 0.058 0.000 0.218 849 G C 1.394 176.485 174.900 0.320 0.000 1.154 849 G CA 1.094 46.319 45.100 0.209 0.000 0.767 849 G HN 0.516 nan 8.290 nan 0.000 0.552 850 E N 0.358 120.664 120.200 0.176 0.000 2.072 850 E HA -0.027 4.357 4.350 0.058 0.000 0.191 850 E C 2.703 179.324 176.600 0.036 0.000 0.985 850 E CA 0.349 56.811 56.400 0.102 0.000 0.801 850 E CB -0.378 29.361 29.700 0.066 0.000 0.750 850 E HN 0.430 nan 8.360 nan 0.000 0.452 851 L N 0.591 121.834 121.223 0.034 0.000 2.012 851 L HA -0.200 4.175 4.340 0.058 0.000 0.210 851 L C 2.727 179.602 176.870 0.009 0.000 1.073 851 L CA 1.300 56.148 54.840 0.013 0.000 0.748 851 L CB -0.364 41.702 42.059 0.012 0.000 0.891 851 L HN 0.112 nan 8.230 nan 0.000 0.431 852 S N -0.384 115.331 115.700 0.026 0.000 2.357 852 S HA -0.146 4.359 4.470 0.058 0.000 0.221 852 S C 1.851 176.438 174.600 -0.021 0.000 1.031 852 S CA 0.973 59.182 58.200 0.016 0.000 0.982 852 S CB -0.188 63.038 63.200 0.043 0.000 0.853 852 S HN 0.254 nan 8.310 nan 0.000 0.458 853 L N 1.983 123.163 121.223 -0.072 0.000 2.017 853 L HA 0.000 4.375 4.340 0.058 0.000 0.208 853 L C 2.239 179.036 176.870 -0.122 0.000 1.073 853 L CA 1.971 56.701 54.840 -0.182 0.000 0.745 853 L CB -0.793 40.949 42.059 -0.528 0.000 0.894 853 L HN 0.304 nan 8.230 nan 0.000 0.432 854 M N -0.635 118.911 119.600 -0.091 0.000 2.117 854 M HA -0.135 4.380 4.480 0.058 0.000 0.262 854 M C 2.427 178.707 176.300 -0.033 0.000 1.065 854 M CA 1.771 57.039 55.300 -0.054 0.000 1.114 854 M CB -1.794 30.787 32.600 -0.032 0.000 1.361 854 M HN 0.435 nan 8.290 nan 0.000 0.408 855 A N 0.278 123.084 122.820 -0.024 0.000 1.908 855 A HA -0.019 4.336 4.320 0.058 0.000 0.218 855 A C 2.441 180.018 177.584 -0.012 0.000 1.181 855 A CA 2.201 54.231 52.037 -0.012 0.000 0.627 855 A CB -0.888 18.109 19.000 -0.004 0.000 0.818 855 A HN 0.490 nan 8.150 nan 0.000 0.445 856 A N -0.491 122.317 122.820 -0.020 0.000 1.930 856 A HA 0.045 4.399 4.320 0.058 0.000 0.217 856 A C 2.115 179.689 177.584 -0.016 0.000 1.175 856 A CA 1.348 53.376 52.037 -0.015 0.000 0.627 856 A CB -0.505 18.481 19.000 -0.023 0.000 0.815 856 A HN 0.467 nan 8.150 nan 0.000 0.443 857 L N -0.980 120.225 121.223 -0.031 0.000 2.217 857 L HA -0.107 4.268 4.340 0.058 0.000 0.211 857 L C 2.908 179.770 176.870 -0.013 0.000 1.107 857 L CA 0.823 55.647 54.840 -0.027 0.000 0.783 857 L CB -0.366 41.669 42.059 -0.041 0.000 0.919 857 L HN 0.426 nan 8.230 nan 0.000 0.442 858 A N -0.271 122.543 122.820 -0.010 0.000 2.067 858 A HA 0.066 4.421 4.320 0.058 0.000 0.217 858 A C 2.372 179.957 177.584 0.002 0.000 1.156 858 A CA 1.308 53.343 52.037 -0.003 0.000 0.683 858 A CB -0.289 18.709 19.000 -0.003 0.000 0.808 858 A HN 0.371 nan 8.150 nan 0.000 0.455 859 A N -1.078 121.745 122.820 0.005 0.000 1.849 859 A HA 0.522 4.877 4.320 0.058 0.000 0.214 859 A C 1.413 179.010 177.584 0.021 0.000 1.269 859 A CA 1.588 53.631 52.037 0.011 0.000 0.605 859 A CB -0.720 18.288 19.000 0.012 0.000 0.937 859 A HN 1.884 nan 8.150 nan 0.000 0.461 860 G N -3.527 105.294 108.800 0.036 0.000 2.357 860 G HA2 0.402 4.397 3.960 0.058 0.000 0.289 860 G HA3 0.402 4.397 3.960 0.058 0.000 0.289 860 G C -0.220 174.753 174.900 0.123 0.000 1.302 860 G CA 0.124 45.260 45.100 0.061 0.000 0.936 860 G HN 1.358 nan 8.290 nan 0.000 0.513 861 H N 0.000 119.064 119.070 -0.010 0.000 2.539 861 H HA 0.000 4.591 4.556 0.058 0.000 0.296 861 H CA 0.000 56.043 56.048 -0.009 0.000 1.023 861 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 861 H HN 0.000 nan 8.280 nan 0.000 0.496