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 2q6c_1_A DATA FIRST_RESID 441 DATA SEQUENCE EPRPNEECLQ ILGNAEKGAK FLSDAEIIQL VNAKHIPAYK LETLIETHER DATA SEQUENCE GVSIRRQLLS KKLSEPSSLQ YLPYRDYNYS LVMGACCENV IGYMPIPVGV DATA SEQUENCE AGPLCLDEKE FQVPMATTEG CLVASTNRGC RAIGLGGGAS SRVLADGMTR DATA SEQUENCE GPVVRLPRAC DSAEVKAWLE TSEGFAVIKE AFDSTSRFAR LQKLHTSIAG DATA SEQUENCE RNLYIRFQSR SGDAMGMNMI SKGTEKALSK LHEYFPEMQI LAVSGNYCTD DATA SEQUENCE KKPAAINWIE GRGKSVVCEA VIPAKVVREV LKTTTEAMIE VNINKNLVGS DATA SEQUENCE AMAGSIGGYN AHAANIVTAI YIACGQDAAQ NVGSSNCITL MEASGPTNED DATA SEQUENCE LYISCTMPSI EIGTVGGGTN LLPQQACLQM LGVQGACKDN PGENARQLAR DATA SEQUENCE IVCGTVMAGE LSLMAALAAG H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 441 E HA 0.000 nan 4.350 nan 0.000 0.291 441 E C 0.000 176.604 176.600 0.006 0.000 1.382 441 E CA 0.000 56.403 56.400 0.005 0.000 0.976 441 E CB 0.000 29.703 29.700 0.005 0.000 0.812 442 P HA 0.433 nan 4.420 nan 0.000 0.276 442 P C -1.001 176.301 177.300 0.002 0.000 1.252 442 P CA -0.524 62.578 63.100 0.004 0.000 0.802 442 P CB 0.855 32.556 31.700 0.002 0.000 1.035 443 R N -0.075 120.425 120.500 -0.000 0.000 2.888 443 R HA 0.609 4.949 4.340 0.001 0.000 0.266 443 R C -2.655 173.638 176.300 -0.011 0.000 1.020 443 R CA -2.140 53.957 56.100 -0.005 0.000 0.963 443 R CB -0.443 29.855 30.300 -0.004 0.000 1.197 443 R HN 0.260 nan 8.270 nan 0.000 0.481 444 P HA 0.070 nan 4.420 nan 0.000 0.269 444 P C -0.028 177.249 177.300 -0.039 0.000 1.217 444 P CA -0.165 62.922 63.100 -0.022 0.000 0.783 444 P CB 0.482 32.169 31.700 -0.023 0.000 0.898 445 N N 0.680 119.352 118.700 -0.048 0.000 2.223 445 N HA -0.139 4.601 4.740 0.001 0.000 0.185 445 N C 1.338 176.758 175.510 -0.148 0.000 1.016 445 N CA 1.222 54.217 53.050 -0.093 0.000 0.863 445 N CB -0.314 38.123 38.487 -0.084 0.000 0.983 445 N HN 0.571 nan 8.380 nan 0.000 0.429 446 E N 0.385 120.519 120.200 -0.111 0.000 2.107 446 E HA -0.112 4.239 4.350 0.001 0.000 0.191 446 E C 1.549 178.096 176.600 -0.089 0.000 0.982 446 E CA 0.560 56.895 56.400 -0.109 0.000 0.809 446 E CB 0.027 29.687 29.700 -0.067 0.000 0.756 446 E HN 0.438 nan 8.360 nan 0.000 0.459 447 E N -0.004 120.155 120.200 -0.067 0.000 2.107 447 E HA -0.145 4.206 4.350 0.001 0.000 0.191 447 E C 1.977 178.540 176.600 -0.062 0.000 0.982 447 E CA 0.724 57.091 56.400 -0.056 0.000 0.809 447 E CB 0.090 29.767 29.700 -0.039 0.000 0.756 447 E HN 0.289 nan 8.360 nan 0.000 0.459 448 C N 0.430 119.691 119.300 -0.065 0.000 2.446 448 C HA 0.009 4.469 4.460 0.001 0.000 0.279 448 C C 2.539 177.483 174.990 -0.077 0.000 1.366 448 C CA 0.072 59.054 59.018 -0.059 0.000 1.763 448 C CB -0.813 26.898 27.740 -0.049 0.000 1.929 448 C HN 0.429 nan 8.230 nan 0.000 0.509 449 L N 0.203 121.361 121.223 -0.108 0.000 2.217 449 L HA -0.138 4.203 4.340 0.001 0.000 0.211 449 L C 2.599 179.419 176.870 -0.083 0.000 1.107 449 L CA 1.282 56.053 54.840 -0.116 0.000 0.783 449 L CB -0.305 41.646 42.059 -0.180 0.000 0.919 449 L HN 0.429 nan 8.230 nan 0.000 0.442 450 Q N -0.728 119.025 119.800 -0.079 0.000 2.331 450 Q HA -0.050 4.291 4.340 0.001 0.000 0.203 450 Q C 2.079 178.030 176.000 -0.082 0.000 0.944 450 Q CA 0.887 56.647 55.803 -0.071 0.000 0.892 450 Q CB 0.318 29.016 28.738 -0.066 0.000 0.983 450 Q HN 0.529 nan 8.270 nan 0.000 0.482 451 I N -0.444 120.071 120.570 -0.091 0.000 2.400 451 I HA -0.194 3.976 4.170 0.001 0.000 0.248 451 I C 1.852 177.910 176.117 -0.098 0.000 1.109 451 I CA 0.600 61.826 61.300 -0.123 0.000 1.425 451 I CB 0.076 37.999 38.000 -0.128 0.000 1.094 451 I HN 0.164 nan 8.210 nan 0.000 0.425 452 L N 0.665 121.849 121.223 -0.064 0.000 2.240 452 L HA 0.060 4.400 4.340 0.001 0.000 0.211 452 L C 2.271 179.116 176.870 -0.041 0.000 1.106 452 L CA 1.331 56.146 54.840 -0.042 0.000 0.793 452 L CB -0.602 41.440 42.059 -0.029 0.000 0.927 452 L HN 0.177 nan 8.230 nan 0.000 0.446 453 G N -0.948 107.824 108.800 -0.047 0.000 2.443 453 G HA2 -0.239 3.721 3.960 0.001 0.000 0.219 453 G HA3 -0.239 3.721 3.960 0.001 0.000 0.219 453 G C 0.817 175.691 174.900 -0.043 0.000 1.131 453 G CA 0.090 45.166 45.100 -0.040 0.000 0.775 453 G HN 0.369 nan 8.290 nan 0.000 0.547 454 N N -0.157 118.508 118.700 -0.059 0.000 2.444 454 N HA 0.423 5.164 4.740 0.001 0.000 0.255 454 N C 1.187 176.665 175.510 -0.054 0.000 1.255 454 N CA 0.444 53.456 53.050 -0.064 0.000 0.933 454 N CB 1.376 39.805 38.487 -0.097 0.000 1.143 454 N HN 0.006 nan 8.380 nan 0.000 0.453 455 A N 1.776 124.569 122.820 -0.044 0.000 1.956 455 A HA -0.010 4.310 4.320 0.001 0.000 0.212 455 A C 1.504 179.075 177.584 -0.022 0.000 1.188 455 A CA 0.803 52.824 52.037 -0.027 0.000 0.675 455 A CB -0.494 18.494 19.000 -0.019 0.000 0.845 455 A HN 0.862 nan 8.150 nan 0.000 0.455 456 E N -0.033 120.146 120.200 -0.036 0.000 2.435 456 E HA -0.027 4.324 4.350 0.001 0.000 0.195 456 E C 1.381 177.974 176.600 -0.011 0.000 1.029 456 E CA 0.800 57.189 56.400 -0.018 0.000 0.865 456 E CB 0.000 29.684 29.700 -0.026 0.000 0.833 456 E HN 0.553 nan 8.360 nan 0.000 0.510 457 K N 0.504 120.852 120.400 -0.085 0.000 2.230 457 K HA 0.273 4.593 4.320 0.001 0.000 0.219 457 K C 0.876 177.550 176.600 0.123 0.000 1.033 457 K CA 0.570 56.754 56.287 -0.172 0.000 0.937 457 K CB 0.183 32.310 32.500 -0.621 0.000 1.018 457 K HN 0.193 nan 8.250 nan 0.000 0.463 458 G N 0.248 109.071 108.800 0.038 0.000 2.725 458 G HA2 -0.216 3.744 3.960 0.001 0.000 0.220 458 G HA3 -0.216 3.744 3.960 0.001 0.000 0.220 458 G C 0.440 175.419 174.900 0.132 0.000 1.357 458 G CA -0.238 44.911 45.100 0.081 0.000 0.866 458 G HN 0.360 nan 8.290 nan 0.000 0.548 459 A N -0.396 122.475 122.820 0.085 0.000 2.119 459 A HA 0.147 4.467 4.320 0.001 0.000 0.217 459 A C 2.166 179.806 177.584 0.093 0.000 1.153 459 A CA 2.237 54.318 52.037 0.073 0.000 0.692 459 A CB -0.335 18.681 19.000 0.027 0.000 0.799 459 A HN 0.855 nan 8.150 nan 0.000 0.458 460 K N -1.067 119.398 120.400 0.109 0.000 2.113 460 K HA -0.180 4.141 4.320 0.001 0.000 0.208 460 K C 1.301 177.888 176.600 -0.021 0.000 1.047 460 K CA 1.692 57.993 56.287 0.023 0.000 0.928 460 K CB -0.274 32.208 32.500 -0.029 0.000 0.716 460 K HN 0.484 nan 8.250 nan 0.000 0.446 461 F N 1.045 120.988 119.950 -0.012 0.000 2.206 461 F HA 0.019 4.547 4.527 0.001 0.000 0.298 461 F C 1.052 176.845 175.800 -0.012 0.000 1.090 461 F CA 0.432 58.425 58.000 -0.012 0.000 1.323 461 F CB -0.127 38.865 39.000 -0.013 0.000 1.028 461 F HN -0.121 nan 8.300 nan 0.000 0.492 462 L N 0.124 121.450 121.223 0.172 0.000 2.453 462 L HA 0.197 4.537 4.340 0.001 0.000 0.261 462 L C 0.914 177.811 176.870 0.046 0.000 1.179 462 L CA -0.611 54.281 54.840 0.086 0.000 0.813 462 L CB 0.507 42.600 42.059 0.057 0.000 1.110 462 L HN 0.037 nan 8.230 nan 0.000 0.466 463 S N -0.790 114.928 115.700 0.030 0.000 2.713 463 S HA 0.196 4.666 4.470 0.001 0.000 0.277 463 S C 0.427 175.034 174.600 0.011 0.000 1.168 463 S CA -0.717 57.492 58.200 0.016 0.000 0.994 463 S CB 1.363 64.570 63.200 0.012 0.000 1.054 463 S HN 0.581 nan 8.310 nan 0.000 0.555 464 D N 1.001 121.404 120.400 0.006 0.000 2.097 464 D HA 0.032 4.673 4.640 0.001 0.000 0.197 464 D C 2.197 178.497 176.300 -0.001 0.000 0.984 464 D CA 1.860 55.861 54.000 0.002 0.000 0.826 464 D CB -0.856 39.944 40.800 0.001 0.000 0.973 464 D HN 0.679 nan 8.370 nan 0.000 0.460 465 A N 0.556 123.377 122.820 0.001 0.000 1.972 465 A HA -0.186 4.134 4.320 0.001 0.000 0.219 465 A C 2.025 179.611 177.584 0.002 0.000 1.169 465 A CA 1.469 53.506 52.037 -0.000 0.000 0.635 465 A CB -0.441 18.559 19.000 0.001 0.000 0.810 465 A HN 0.208 nan 8.150 nan 0.000 0.446 466 E N -0.523 119.679 120.200 0.004 0.000 2.112 466 E HA -0.036 4.315 4.350 0.001 0.000 0.190 466 E C 1.763 178.364 176.600 0.002 0.000 0.979 466 E CA 0.888 57.289 56.400 0.003 0.000 0.814 466 E CB -0.171 29.533 29.700 0.006 0.000 0.762 466 E HN 0.700 nan 8.360 nan 0.000 0.460 467 I N 0.778 121.350 120.570 0.003 0.000 2.315 467 I HA -0.232 3.938 4.170 0.001 0.000 0.248 467 I C 2.139 178.257 176.117 0.002 0.000 1.117 467 I CA 0.904 62.205 61.300 0.001 0.000 1.404 467 I CB -0.095 37.904 38.000 -0.002 0.000 1.071 467 I HN 0.096 nan 8.210 nan 0.000 0.419 468 I N 0.225 120.795 120.570 -0.000 0.000 2.361 468 I HA -0.313 3.858 4.170 0.001 0.000 0.251 468 I C 2.599 178.722 176.117 0.010 0.000 1.133 468 I CA 1.339 62.639 61.300 -0.000 0.000 1.413 468 I CB -0.285 37.712 38.000 -0.005 0.000 1.073 468 I HN 0.318 nan 8.210 nan 0.000 0.424 469 Q N 0.526 120.333 119.800 0.012 0.000 2.079 469 Q HA -0.157 4.183 4.340 0.001 0.000 0.200 469 Q C 2.336 178.364 176.000 0.046 0.000 0.974 469 Q CA 1.331 57.147 55.803 0.022 0.000 0.840 469 Q CB 0.061 28.806 28.738 0.012 0.000 0.898 469 Q HN 0.515 nan 8.270 nan 0.000 0.430 470 L N -0.701 120.547 121.223 0.041 0.000 2.156 470 L HA -0.125 4.215 4.340 0.001 0.000 0.208 470 L C 2.177 179.107 176.870 0.100 0.000 1.095 470 L CA 0.434 55.322 54.840 0.081 0.000 0.770 470 L CB -0.165 41.913 42.059 0.032 0.000 0.914 470 L HN 0.094 nan 8.230 nan 0.000 0.439 471 V N -0.169 119.774 119.914 0.048 0.000 2.453 471 V HA -0.176 3.945 4.120 0.001 0.000 0.247 471 V C 2.073 178.183 176.094 0.026 0.000 1.048 471 V CA 1.426 63.743 62.300 0.028 0.000 1.049 471 V CB -0.552 31.276 31.823 0.008 0.000 0.672 471 V HN 0.466 nan 8.190 nan 0.000 0.457 472 N N 0.773 119.490 118.700 0.028 0.000 2.309 472 N HA -0.036 4.705 4.740 0.001 0.000 0.182 472 N C 1.571 177.093 175.510 0.020 0.000 1.018 472 N CA 1.393 54.455 53.050 0.020 0.000 0.876 472 N CB -0.199 38.299 38.487 0.018 0.000 0.972 472 N HN 0.497 nan 8.380 nan 0.000 0.434 473 A N 0.271 123.122 122.820 0.052 0.000 2.275 473 A HA 0.170 4.491 4.320 0.001 0.000 0.212 473 A C 0.600 178.101 177.584 -0.139 0.000 1.201 473 A CA 0.038 52.095 52.037 0.033 0.000 0.843 473 A CB 0.030 19.164 19.000 0.224 0.000 0.873 473 A HN 0.107 nan 8.150 nan 0.000 0.492 474 K N -1.540 118.814 120.400 -0.077 0.000 3.281 474 K HA -0.234 4.087 4.320 0.001 0.000 0.295 474 K C 0.284 176.778 176.600 -0.177 0.000 1.233 474 K CA 1.380 57.599 56.287 -0.113 0.000 0.866 474 K CB -2.605 29.825 32.500 -0.116 0.000 1.265 474 K HN 0.799 nan 8.250 nan 0.000 0.482 475 H N -0.912 118.154 119.070 -0.008 0.000 2.470 475 H HA 0.274 4.830 4.556 0.001 0.000 0.289 475 H C 0.316 175.632 175.328 -0.021 0.000 1.033 475 H CA 1.126 57.167 56.048 -0.012 0.000 1.331 475 H CB 0.376 30.131 29.762 -0.013 0.000 1.414 475 H HN 0.176 nan 8.280 nan 0.000 0.545 476 I N 2.109 122.725 120.570 0.077 0.000 2.478 476 I HA 0.243 4.413 4.170 0.001 0.000 0.287 476 I C -2.426 173.678 176.117 -0.022 0.000 1.042 476 I CA -2.425 58.882 61.300 0.011 0.000 1.067 476 I CB 2.660 40.665 38.000 0.008 0.000 1.233 476 I HN -0.106 nan 8.210 nan 0.000 0.431 477 P HA 0.159 nan 4.420 nan 0.000 0.275 477 P C 0.314 177.558 177.300 -0.095 0.000 1.227 477 P CA -0.270 62.792 63.100 -0.063 0.000 0.781 477 P CB 1.509 33.138 31.700 -0.119 0.000 0.906 478 A N 3.413 126.239 122.820 0.010 0.000 1.933 478 A HA -0.217 4.103 4.320 0.001 0.000 0.218 478 A C 1.957 179.554 177.584 0.022 0.000 1.175 478 A CA 1.655 53.703 52.037 0.019 0.000 0.628 478 A CB -1.797 17.237 19.000 0.056 0.000 0.814 478 A HN 0.738 nan 8.150 nan 0.000 0.444 479 Y N -0.982 119.320 120.300 0.002 0.000 2.509 479 Y HA 0.184 4.735 4.550 0.001 0.000 0.293 479 Y C 1.465 177.374 175.900 0.015 0.000 1.133 479 Y CA 1.182 59.287 58.100 0.008 0.000 1.283 479 Y CB -0.122 38.344 38.460 0.011 0.000 1.001 479 Y HN 0.128 nan 8.280 nan 0.000 0.555 480 K N 0.716 120.790 120.400 -0.542 0.000 2.387 480 K HA 0.198 4.519 4.320 0.001 0.000 0.198 480 K C 1.311 177.810 176.600 -0.169 0.000 1.022 480 K CA -0.022 56.025 56.287 -0.400 0.000 1.128 480 K CB 0.072 32.263 32.500 -0.515 0.000 0.853 480 K HN 0.410 nan 8.250 nan 0.000 0.523 481 L N 0.871 122.028 121.223 -0.109 0.000 2.127 481 L HA -0.241 4.100 4.340 0.001 0.000 0.211 481 L C 1.759 178.600 176.870 -0.049 0.000 1.089 481 L CA 1.356 56.156 54.840 -0.067 0.000 0.757 481 L CB -0.131 41.899 42.059 -0.048 0.000 0.899 481 L HN 0.173 nan 8.230 nan 0.000 0.434 482 E N -0.748 119.440 120.200 -0.021 0.000 2.072 482 E HA -0.152 4.199 4.350 0.001 0.000 0.191 482 E C 2.147 178.709 176.600 -0.063 0.000 0.985 482 E CA 1.677 58.075 56.400 -0.003 0.000 0.801 482 E CB -0.241 29.546 29.700 0.146 0.000 0.750 482 E HN 0.339 nan 8.360 nan 0.000 0.452 483 T N 0.761 115.291 114.554 -0.040 0.000 2.708 483 T HA -0.118 4.233 4.350 0.001 0.000 0.266 483 T C 1.847 176.510 174.700 -0.060 0.000 1.037 483 T CA 1.141 63.213 62.100 -0.047 0.000 1.146 483 T CB -0.254 68.591 68.868 -0.037 0.000 0.865 483 T HN 0.028 nan 8.240 nan 0.000 0.435 484 L N -0.140 121.045 121.223 -0.062 0.000 2.072 484 L HA 0.188 4.529 4.340 0.001 0.000 0.205 484 L C 1.067 177.912 176.870 -0.042 0.000 1.079 484 L CA 0.787 55.597 54.840 -0.050 0.000 0.752 484 L CB -0.511 41.517 42.059 -0.051 0.000 0.906 484 L HN 0.196 nan 8.230 nan 0.000 0.436 485 I N 0.563 121.104 120.570 -0.048 0.000 2.662 485 I HA -0.028 4.142 4.170 0.001 0.000 0.291 485 I C 1.747 177.829 176.117 -0.058 0.000 1.046 485 I CA -0.152 61.125 61.300 -0.039 0.000 1.361 485 I CB 0.795 38.776 38.000 -0.033 0.000 1.429 485 I HN 0.270 nan 8.210 nan 0.000 0.558 486 E N 2.607 122.785 120.200 -0.037 0.000 2.118 486 E HA -0.154 4.196 4.350 0.001 0.000 0.195 486 E C 0.400 176.954 176.600 -0.077 0.000 0.992 486 E CA 1.324 57.698 56.400 -0.042 0.000 0.804 486 E CB -0.316 29.375 29.700 -0.015 0.000 0.741 486 E HN 0.740 nan 8.360 nan 0.000 0.458 487 T N -2.752 111.760 114.554 -0.071 0.000 2.916 487 T HA 0.394 4.745 4.350 0.001 0.000 0.292 487 T C 0.265 174.916 174.700 -0.081 0.000 1.055 487 T CA -0.579 61.477 62.100 -0.075 0.000 1.009 487 T CB 1.401 70.283 68.868 0.023 0.000 1.118 487 T HN 0.005 nan 8.240 nan 0.000 0.497 488 H N 0.120 119.229 119.070 0.065 0.000 2.353 488 H HA 0.004 4.560 4.556 0.001 0.000 0.300 488 H C 2.177 177.510 175.328 0.008 0.000 1.090 488 H CA 1.983 58.065 56.048 0.057 0.000 1.327 488 H CB 0.229 30.080 29.762 0.148 0.000 1.383 488 H HN 0.833 nan 8.280 nan 0.000 0.508 489 E N 0.931 121.268 120.200 0.227 0.000 2.110 489 E HA -0.196 4.154 4.350 0.001 0.000 0.193 489 E C 2.290 178.987 176.600 0.161 0.000 0.988 489 E CA 0.586 57.115 56.400 0.214 0.000 0.804 489 E CB 0.098 29.967 29.700 0.282 0.000 0.745 489 E HN 0.330 nan 8.360 nan 0.000 0.458 490 R N -0.438 120.125 120.500 0.105 0.000 2.115 490 R HA -0.064 4.276 4.340 0.001 0.000 0.226 490 R C 2.306 178.616 176.300 0.016 0.000 1.100 490 R CA 1.081 57.223 56.100 0.071 0.000 0.980 490 R CB -0.297 30.029 30.300 0.043 0.000 0.875 490 R HN 0.230 nan 8.270 nan 0.000 0.445 491 G N -0.075 108.720 108.800 -0.007 0.000 2.422 491 G HA2 -0.200 3.760 3.960 0.001 0.000 0.218 491 G HA3 -0.200 3.760 3.960 0.001 0.000 0.218 491 G C 1.324 176.180 174.900 -0.074 0.000 1.146 491 G CA 0.783 45.861 45.100 -0.037 0.000 0.769 491 G HN 0.203 nan 8.290 nan 0.000 0.547 492 V N 0.633 120.477 119.914 -0.117 0.000 2.548 492 V HA -0.126 3.995 4.120 0.001 0.000 0.249 492 V C 2.974 178.932 176.094 -0.226 0.000 1.055 492 V CA 2.002 64.187 62.300 -0.191 0.000 1.065 492 V CB -0.036 31.588 31.823 -0.332 0.000 0.681 492 V HN 0.480 nan 8.190 nan 0.000 0.462 493 S N -0.214 115.389 115.700 -0.161 0.000 2.383 493 S HA -0.124 4.347 4.470 0.001 0.000 0.227 493 S C 1.969 176.469 174.600 -0.167 0.000 1.026 493 S CA 1.215 59.270 58.200 -0.242 0.000 0.981 493 S CB -0.182 63.026 63.200 0.014 0.000 0.818 493 S HN 0.414 nan 8.310 nan 0.000 0.472 494 I N 1.564 122.078 120.570 -0.094 0.000 2.252 494 I HA -0.071 4.099 4.170 0.001 0.000 0.245 494 I C 2.673 178.742 176.117 -0.079 0.000 1.102 494 I CA 1.195 62.454 61.300 -0.068 0.000 1.385 494 I CB -1.157 36.818 38.000 -0.042 0.000 1.064 494 I HN 0.397 nan 8.210 nan 0.000 0.414 495 R N 1.060 121.507 120.500 -0.090 0.000 2.096 495 R HA -0.163 4.177 4.340 0.001 0.000 0.235 495 R C 2.445 178.687 176.300 -0.097 0.000 1.127 495 R CA 1.370 57.423 56.100 -0.077 0.000 0.968 495 R CB -0.050 30.208 30.300 -0.070 0.000 0.861 495 R HN 0.248 nan 8.270 nan 0.000 0.440 496 R N -0.051 120.355 120.500 -0.157 0.000 2.081 496 R HA -0.140 4.200 4.340 0.001 0.000 0.235 496 R C 2.458 178.682 176.300 -0.126 0.000 1.131 496 R CA 1.958 57.952 56.100 -0.176 0.000 0.960 496 R CB -0.139 29.971 30.300 -0.316 0.000 0.856 496 R HN 0.397 nan 8.270 nan 0.000 0.436 497 Q N -0.105 119.627 119.800 -0.114 0.000 2.119 497 Q HA -0.116 4.224 4.340 0.001 0.000 0.201 497 Q C 1.905 177.873 176.000 -0.053 0.000 0.972 497 Q CA 0.827 56.585 55.803 -0.076 0.000 0.847 497 Q CB 0.009 28.710 28.738 -0.062 0.000 0.903 497 Q HN 0.143 nan 8.270 nan 0.000 0.433 498 L N 0.377 121.571 121.223 -0.049 0.000 2.042 498 L HA -0.187 4.153 4.340 0.001 0.000 0.210 498 L C 2.152 179.003 176.870 -0.031 0.000 1.076 498 L CA 1.477 56.297 54.840 -0.033 0.000 0.749 498 L CB -1.064 40.979 42.059 -0.027 0.000 0.893 498 L HN 0.290 nan 8.230 nan 0.000 0.432 499 L N -1.272 119.927 121.223 -0.040 0.000 2.109 499 L HA -0.093 4.247 4.340 0.001 0.000 0.207 499 L C 2.460 179.309 176.870 -0.034 0.000 1.086 499 L CA 1.461 56.280 54.840 -0.035 0.000 0.760 499 L CB -0.649 41.385 42.059 -0.041 0.000 0.910 499 L HN 0.148 nan 8.230 nan 0.000 0.437 500 S N -0.565 115.109 115.700 -0.043 0.000 2.399 500 S HA -0.162 4.308 4.470 0.001 0.000 0.231 500 S C 1.958 176.541 174.600 -0.028 0.000 1.022 500 S CA 1.137 59.313 58.200 -0.039 0.000 0.983 500 S CB -0.241 62.930 63.200 -0.049 0.000 0.803 500 S HN 0.420 nan 8.310 nan 0.000 0.480 501 K N 0.929 121.314 120.400 -0.025 0.000 2.217 501 K HA 0.038 4.358 4.320 0.001 0.000 0.202 501 K C 1.834 178.425 176.600 -0.014 0.000 1.051 501 K CA 0.729 57.005 56.287 -0.018 0.000 0.952 501 K CB 0.010 32.500 32.500 -0.016 0.000 0.736 501 K HN 0.263 nan 8.250 nan 0.000 0.453 502 K N 0.378 120.770 120.400 -0.014 0.000 2.217 502 K HA 0.017 4.338 4.320 0.001 0.000 0.202 502 K C 0.640 177.234 176.600 -0.010 0.000 1.051 502 K CA 0.408 56.689 56.287 -0.011 0.000 0.952 502 K CB 0.041 32.535 32.500 -0.010 0.000 0.736 502 K HN 0.060 nan 8.250 nan 0.000 0.453 503 L N 1.187 122.402 121.223 -0.012 0.000 2.436 503 L HA 0.024 4.364 4.340 0.001 0.000 0.265 503 L C 1.787 178.652 176.870 -0.008 0.000 1.168 503 L CA -0.368 54.466 54.840 -0.010 0.000 0.815 503 L CB 1.206 43.258 42.059 -0.013 0.000 1.109 503 L HN 0.119 nan 8.230 nan 0.000 0.462 504 S N 0.059 115.755 115.700 -0.005 0.000 2.402 504 S HA -0.133 4.338 4.470 0.001 0.000 0.229 504 S C 0.702 175.299 174.600 -0.004 0.000 1.021 504 S CA 0.575 58.773 58.200 -0.004 0.000 0.974 504 S CB -0.104 63.094 63.200 -0.002 0.000 0.800 504 S HN 0.650 nan 8.310 nan 0.000 0.484 505 E N 2.094 122.292 120.200 -0.004 0.000 2.121 505 E HA 0.441 4.792 4.350 0.001 0.000 0.255 505 E C -2.285 174.309 176.600 -0.009 0.000 0.906 505 E CA -2.831 53.567 56.400 -0.004 0.000 0.745 505 E CB 1.422 31.123 29.700 0.002 0.000 1.155 505 E HN 0.062 nan 8.360 nan 0.000 0.424 506 P HA -0.136 nan 4.420 nan 0.000 0.221 506 P C 0.441 177.725 177.300 -0.028 0.000 1.145 506 P CA 1.071 64.159 63.100 -0.020 0.000 0.795 506 P CB 0.226 31.915 31.700 -0.018 0.000 0.775 507 S N -2.693 112.992 115.700 -0.025 0.000 2.618 507 S HA 0.203 4.674 4.470 0.001 0.000 0.242 507 S C 1.477 176.057 174.600 -0.032 0.000 0.972 507 S CA -0.251 57.926 58.200 -0.038 0.000 1.004 507 S CB -0.791 62.388 63.200 -0.036 0.000 0.778 507 S HN -0.094 nan 8.310 nan 0.000 0.459 508 S N 1.492 117.180 115.700 -0.021 0.000 2.387 508 S HA 0.121 4.591 4.470 0.001 0.000 0.226 508 S C 1.190 175.784 174.600 -0.009 0.000 1.026 508 S CA 0.732 58.929 58.200 -0.005 0.000 0.972 508 S CB -0.273 62.925 63.200 -0.005 0.000 0.814 508 S HN 0.452 nan 8.310 nan 0.000 0.477 509 L N 1.847 123.048 121.223 -0.036 0.000 2.591 509 L HA 0.226 4.567 4.340 0.001 0.000 0.228 509 L C 2.045 178.876 176.870 -0.065 0.000 1.133 509 L CA 0.639 55.452 54.840 -0.045 0.000 0.880 509 L CB -0.936 41.081 42.059 -0.069 0.000 1.033 509 L HN 0.302 nan 8.230 nan 0.000 0.450 510 Q N -0.384 119.346 119.800 -0.117 0.000 2.096 510 Q HA -0.249 4.091 4.340 0.001 0.000 0.208 510 Q C 1.125 176.930 176.000 -0.326 0.000 0.993 510 Q CA 2.130 57.769 55.803 -0.274 0.000 0.862 510 Q CB -0.077 28.387 28.738 -0.457 0.000 0.915 510 Q HN 0.577 nan 8.270 nan 0.000 0.416 511 Y N -0.469 119.829 120.300 -0.003 0.000 2.485 511 Y HA 0.239 4.789 4.550 0.001 0.000 0.260 511 Y C 0.292 176.169 175.900 -0.038 0.000 1.173 511 Y CA -0.619 57.473 58.100 -0.013 0.000 1.252 511 Y CB 0.766 39.219 38.460 -0.012 0.000 1.123 511 Y HN 0.117 nan 8.280 nan 0.000 0.524 512 L N 5.265 126.522 121.223 0.057 0.000 2.325 512 L HA 0.262 4.602 4.340 0.001 0.000 0.284 512 L C -2.362 174.475 176.870 -0.056 0.000 1.089 512 L CA -1.680 53.147 54.840 -0.023 0.000 0.836 512 L CB 0.769 42.812 42.059 -0.028 0.000 1.184 512 L HN -0.047 nan 8.230 nan 0.000 0.444 513 P HA 0.125 nan 4.420 nan 0.000 0.274 513 P C -0.953 176.184 177.300 -0.272 0.000 1.237 513 P CA 0.172 63.105 63.100 -0.278 0.000 0.793 513 P CB 0.991 32.377 31.700 -0.523 0.000 0.977 514 Y N -1.563 118.679 120.300 -0.095 0.000 2.493 514 Y HA 0.385 4.936 4.550 0.001 0.000 0.295 514 Y C 0.491 176.661 175.900 0.451 0.000 0.999 514 Y CA -0.574 57.664 58.100 0.230 0.000 1.010 514 Y CB -0.164 38.390 38.460 0.157 0.000 1.402 514 Y HN -0.002 nan 8.280 nan 0.000 0.586 515 R N 3.084 123.301 120.500 -0.471 0.000 2.643 515 R HA 0.138 4.478 4.340 0.001 0.000 0.270 515 R C -0.300 176.031 176.300 0.050 0.000 1.061 515 R CA 1.065 56.962 56.100 -0.338 0.000 1.107 515 R CB 0.011 30.055 30.300 -0.427 0.000 0.999 515 R HN 0.390 nan 8.270 nan 0.000 0.460 516 D N -0.343 120.096 120.400 0.066 0.000 3.041 516 D HA -0.267 4.374 4.640 0.001 0.000 0.220 516 D C -0.810 175.513 176.300 0.039 0.000 1.157 516 D CA 1.148 55.181 54.000 0.054 0.000 0.876 516 D CB -1.410 39.406 40.800 0.027 0.000 1.107 516 D HN 0.419 nan 8.370 nan 0.000 0.422 517 Y N 1.386 121.621 120.300 -0.108 0.000 2.387 517 Y HA 0.314 4.864 4.550 0.001 0.000 0.330 517 Y C 0.519 176.161 175.900 -0.430 0.000 1.133 517 Y CA -1.013 56.850 58.100 -0.395 0.000 1.152 517 Y CB 0.918 38.984 38.460 -0.657 0.000 1.215 517 Y HN -0.118 nan 8.280 nan 0.000 0.466 518 N N 4.922 122.905 118.700 -1.195 0.000 2.605 518 N HA -0.003 4.738 4.740 0.001 0.000 0.258 518 N C -0.289 174.771 175.510 -0.751 0.000 1.156 518 N CA 0.050 52.636 53.050 -0.774 0.000 1.008 518 N CB 0.079 38.196 38.487 -0.617 0.000 1.354 518 N HN 0.784 nan 8.380 nan 0.000 0.509 519 Y N 0.824 120.990 120.300 -0.224 0.000 2.561 519 Y HA -0.139 4.411 4.550 0.001 0.000 0.291 519 Y C 2.636 178.321 175.900 -0.358 0.000 1.141 519 Y CA 0.420 58.459 58.100 -0.102 0.000 1.303 519 Y CB 0.221 38.720 38.460 0.065 0.000 1.015 519 Y HN 0.575 nan 8.280 nan 0.000 0.547 520 S N 0.263 115.709 115.700 -0.423 0.000 2.383 520 S HA -0.217 4.254 4.470 0.001 0.000 0.229 520 S C 1.691 176.171 174.600 -0.200 0.000 1.030 520 S CA 1.376 59.276 58.200 -0.500 0.000 1.002 520 S CB -0.827 62.217 63.200 -0.259 0.000 0.829 520 S HN 0.536 nan 8.310 nan 0.000 0.467 521 L N 0.774 121.907 121.223 -0.150 0.000 2.418 521 L HA 0.156 4.497 4.340 0.001 0.000 0.218 521 L C 2.245 179.102 176.870 -0.023 0.000 1.125 521 L CA 0.149 54.941 54.840 -0.080 0.000 0.835 521 L CB -0.231 41.768 42.059 -0.099 0.000 0.953 521 L HN 0.237 nan 8.230 nan 0.000 0.454 522 V N -1.129 118.792 119.914 0.013 0.000 2.535 522 V HA -0.038 4.083 4.120 0.001 0.000 0.246 522 V C 1.173 177.324 176.094 0.095 0.000 1.045 522 V CA 0.612 62.970 62.300 0.096 0.000 1.058 522 V CB -0.244 31.713 31.823 0.223 0.000 0.689 522 V HN 0.232 nan 8.190 nan 0.000 0.461 523 M N 0.828 120.475 119.600 0.078 0.000 2.217 523 M HA 0.405 4.885 4.480 0.001 0.000 0.352 523 M C 1.259 177.609 176.300 0.084 0.000 1.376 523 M CA 0.209 55.568 55.300 0.099 0.000 1.107 523 M CB -0.754 31.917 32.600 0.118 0.000 1.723 523 M HN 0.358 nan 8.290 nan 0.000 0.461 524 G N 2.457 111.313 108.800 0.093 0.000 2.221 524 G HA2 -0.025 3.936 3.960 0.001 0.000 0.265 524 G HA3 -0.025 3.936 3.960 0.001 0.000 0.265 524 G C 0.445 175.378 174.900 0.057 0.000 1.041 524 G CA 0.648 45.795 45.100 0.078 0.000 0.807 524 G HN 1.180 nan 8.290 nan 0.000 0.502 525 A N -3.048 119.804 122.820 0.054 0.000 1.519 525 A HA 0.429 4.750 4.320 0.001 0.000 0.210 525 A C 1.635 179.243 177.584 0.040 0.000 1.889 525 A CA 1.555 53.616 52.037 0.039 0.000 1.478 525 A CB -0.258 18.760 19.000 0.030 0.000 1.432 525 A HN 0.941 nan 8.150 nan 0.000 0.340 526 C N -0.915 118.418 119.300 0.054 0.000 3.123 526 C HA 0.614 5.075 4.460 0.001 0.000 0.399 526 C C 0.568 175.598 174.990 0.067 0.000 1.320 526 C CA 0.151 59.202 59.018 0.056 0.000 1.949 526 C CB -0.249 27.528 27.740 0.062 0.000 2.692 526 C HN 0.705 nan 8.230 nan 0.000 0.623 527 C N 0.987 120.336 119.300 0.082 0.000 3.239 527 C HA 0.621 5.082 4.460 0.001 0.000 0.329 527 C C -1.904 173.141 174.990 0.091 0.000 1.252 527 C CA -0.272 58.797 59.018 0.086 0.000 1.323 527 C CB 1.144 28.948 27.740 0.108 0.000 1.663 527 C HN 0.521 nan 8.230 nan 0.000 0.487 528 E N 1.876 122.121 120.200 0.075 0.000 2.320 528 E HA 0.547 4.897 4.350 0.001 0.000 0.264 528 E C -0.374 176.269 176.600 0.072 0.000 0.923 528 E CA -0.441 56.006 56.400 0.079 0.000 0.796 528 E CB 0.636 30.367 29.700 0.051 0.000 1.262 528 E HN 0.597 nan 8.360 nan 0.000 0.428 529 N N -0.644 118.107 118.700 0.085 0.000 2.725 529 N HA -0.145 4.595 4.740 0.001 0.000 0.251 529 N C -0.960 174.576 175.510 0.043 0.000 1.031 529 N CA 0.443 53.532 53.050 0.064 0.000 0.720 529 N CB -1.716 36.800 38.487 0.049 0.000 0.930 529 N HN 0.199 nan 8.380 nan 0.000 0.543 530 V N 1.337 121.281 119.914 0.049 0.000 2.521 530 V HA 0.088 4.208 4.120 0.001 0.000 0.286 530 V C 1.894 177.987 176.094 -0.001 0.000 1.034 530 V CA 0.058 62.392 62.300 0.057 0.000 1.045 530 V CB 0.669 32.558 31.823 0.111 0.000 0.974 530 V HN 0.398 nan 8.190 nan 0.000 0.480 531 I N 1.783 122.363 120.570 0.016 0.000 4.081 531 I HA 0.763 4.933 4.170 0.001 0.000 0.333 531 I C 0.742 176.864 176.117 0.009 0.000 1.413 531 I CA 0.279 61.557 61.300 -0.036 0.000 1.110 531 I CB 0.287 38.259 38.000 -0.046 0.000 1.082 531 I HN 0.726 nan 8.210 nan 0.000 0.402 532 G N 1.545 110.431 108.800 0.143 0.000 2.291 532 G HA2 0.147 4.108 3.960 0.001 0.000 0.249 532 G HA3 0.147 4.108 3.960 0.001 0.000 0.249 532 G C -1.746 173.281 174.900 0.211 0.000 1.340 532 G CA -0.259 44.987 45.100 0.243 0.000 1.017 532 G HN 0.462 nan 8.290 nan 0.000 0.470 533 Y N -2.456 117.839 120.300 -0.009 0.000 2.597 533 Y HA 0.861 5.412 4.550 0.001 0.000 0.340 533 Y C -0.650 175.204 175.900 -0.076 0.000 1.097 533 Y CA -1.815 56.193 58.100 -0.153 0.000 1.037 533 Y CB 1.929 40.095 38.460 -0.489 0.000 1.305 533 Y HN 0.793 nan 8.280 nan 0.000 0.463 534 M N 4.299 123.956 119.600 0.095 0.000 2.072 534 M HA 0.573 5.053 4.480 0.001 0.000 0.331 534 M C -2.972 173.405 176.300 0.129 0.000 1.004 534 M CA -3.118 52.212 55.300 0.050 0.000 0.952 534 M CB 0.752 33.373 32.600 0.035 0.000 1.511 534 M HN 0.483 nan 8.290 nan 0.000 0.422 535 P HA 0.272 nan 4.420 nan 0.000 0.276 535 P C -1.141 176.205 177.300 0.077 0.000 1.264 535 P CA -0.131 63.056 63.100 0.144 0.000 0.769 535 P CB 0.120 31.909 31.700 0.148 0.000 0.840 536 I N 5.460 126.070 120.570 0.066 0.000 2.339 536 I HA 0.283 4.454 4.170 0.001 0.000 0.290 536 I C -2.036 174.106 176.117 0.042 0.000 0.994 536 I CA -3.122 58.205 61.300 0.046 0.000 1.191 536 I CB 0.685 38.710 38.000 0.042 0.000 1.343 536 I HN 0.144 nan 8.210 nan 0.000 0.458 537 P HA 0.088 nan 4.420 nan 0.000 0.265 537 P C -0.537 176.780 177.300 0.029 0.000 1.187 537 P CA 0.024 63.142 63.100 0.030 0.000 0.766 537 P CB 0.613 32.327 31.700 0.024 0.000 0.820 538 V N 3.161 123.092 119.914 0.027 0.000 2.409 538 V HA 0.643 4.764 4.120 0.001 0.000 0.291 538 V C 0.731 176.840 176.094 0.024 0.000 1.020 538 V CA -0.320 61.996 62.300 0.026 0.000 0.848 538 V CB 1.537 33.375 31.823 0.025 0.000 0.990 538 V HN 0.765 nan 8.190 nan 0.000 0.430 539 G N 2.439 111.253 108.800 0.024 0.000 2.537 539 G HA2 0.660 4.620 3.960 0.001 0.000 0.323 539 G HA3 0.660 4.620 3.960 0.001 0.000 0.323 539 G C -1.298 173.617 174.900 0.025 0.000 1.207 539 G CA -0.710 44.404 45.100 0.023 0.000 0.976 539 G HN 0.653 nan 8.290 nan 0.000 0.487 540 V N -0.171 119.758 119.914 0.026 0.000 2.540 540 V HA 0.797 4.918 4.120 0.001 0.000 0.302 540 V C -0.291 175.822 176.094 0.030 0.000 1.035 540 V CA -0.526 61.792 62.300 0.029 0.000 0.873 540 V CB 1.388 33.229 31.823 0.029 0.000 0.992 540 V HN 1.295 nan 8.190 nan 0.000 0.428 541 A N 4.729 127.570 122.820 0.035 0.000 2.311 541 A HA 1.008 5.328 4.320 0.001 0.000 0.306 541 A C 0.077 177.689 177.584 0.046 0.000 1.189 541 A CA 0.261 52.320 52.037 0.036 0.000 0.791 541 A CB 1.067 20.087 19.000 0.033 0.000 1.172 541 A HN 1.953 nan 8.150 nan 0.000 0.481 542 G N 1.845 110.671 108.800 0.043 0.000 2.320 542 G HA2 0.614 4.575 3.960 0.001 0.000 0.296 542 G HA3 0.614 4.575 3.960 0.001 0.000 0.296 542 G C -3.426 171.495 174.900 0.035 0.000 1.306 542 G CA -0.579 44.551 45.100 0.050 0.000 0.836 542 G HN 0.573 nan 8.290 nan 0.000 0.517 543 P HA 0.428 nan 4.420 nan 0.000 0.275 543 P C -0.738 176.599 177.300 0.061 0.000 1.227 543 P CA -0.356 62.769 63.100 0.042 0.000 0.781 543 P CB 1.729 33.436 31.700 0.013 0.000 0.906 544 L N 4.665 125.954 121.223 0.109 0.000 2.261 544 L HA 0.272 4.612 4.340 0.001 0.000 0.289 544 L C -0.620 176.345 176.870 0.159 0.000 1.059 544 L CA -0.428 54.490 54.840 0.130 0.000 0.816 544 L CB -0.111 42.041 42.059 0.155 0.000 1.191 544 L HN 0.355 nan 8.230 nan 0.000 0.431 545 C N 6.512 125.869 119.300 0.095 0.000 2.289 545 C HA 0.524 4.984 4.460 0.001 0.000 0.340 545 C C -0.020 175.034 174.990 0.106 0.000 1.152 545 C CA -0.644 58.419 59.018 0.074 0.000 1.650 545 C CB -1.063 26.698 27.740 0.034 0.000 2.203 545 C HN 0.699 nan 8.230 nan 0.000 0.511 546 L N 4.307 125.638 121.223 0.181 0.000 2.406 546 L HA 0.479 4.820 4.340 0.001 0.000 0.272 546 L C -0.212 176.774 176.870 0.194 0.000 0.980 546 L CA 0.536 55.492 54.840 0.193 0.000 0.831 546 L CB 0.872 43.079 42.059 0.246 0.000 1.253 546 L HN 0.664 nan 8.230 nan 0.000 0.406 547 D N 4.258 124.725 120.400 0.112 0.000 2.689 547 D HA -0.230 4.410 4.640 0.001 0.000 0.237 547 D C 0.183 176.522 176.300 0.065 0.000 1.148 547 D CA 1.275 55.328 54.000 0.088 0.000 0.656 547 D CB -0.478 40.386 40.800 0.106 0.000 1.050 547 D HN 0.986 nan 8.370 nan 0.000 0.426 548 E N -2.472 117.752 120.200 0.041 0.000 3.286 548 E HA -0.270 4.080 4.350 0.001 0.000 0.292 548 E C 0.219 176.802 176.600 -0.029 0.000 0.928 548 E CA 1.190 57.595 56.400 0.008 0.000 0.982 548 E CB -0.725 28.980 29.700 0.008 0.000 1.500 548 E HN 0.530 nan 8.360 nan 0.000 0.441 549 K N 0.144 120.514 120.400 -0.051 0.000 2.378 549 K HA 0.550 4.871 4.320 0.001 0.000 0.244 549 K C -0.440 175.983 176.600 -0.296 0.000 1.039 549 K CA -0.741 55.420 56.287 -0.211 0.000 0.863 549 K CB 1.635 33.945 32.500 -0.316 0.000 1.326 549 K HN -0.041 nan 8.250 nan 0.000 0.460 550 E N 1.060 120.968 120.200 -0.488 0.000 2.234 550 E HA 0.374 4.725 4.350 0.001 0.000 0.266 550 E C -1.382 174.879 176.600 -0.564 0.000 0.877 550 E CA -0.542 55.646 56.400 -0.353 0.000 0.758 550 E CB 1.519 31.115 29.700 -0.175 0.000 1.170 550 E HN 0.254 nan 8.360 nan 0.000 0.415 551 F N 1.283 121.235 119.950 0.002 0.000 2.540 551 F HA 0.254 4.782 4.527 0.001 0.000 0.317 551 F C 0.212 176.014 175.800 0.003 0.000 1.104 551 F CA -1.048 56.953 58.000 0.002 0.000 0.913 551 F CB 1.818 40.820 39.000 0.003 0.000 1.170 551 F HN 0.107 nan 8.300 nan 0.000 0.450 552 Q N 3.258 123.166 119.800 0.180 0.000 2.398 552 Q HA 0.357 4.698 4.340 0.001 0.000 0.251 552 Q C -0.750 175.317 176.000 0.111 0.000 0.999 552 Q CA -0.482 55.388 55.803 0.110 0.000 0.874 552 Q CB 1.941 30.718 28.738 0.065 0.000 1.215 552 Q HN 0.393 nan 8.270 nan 0.000 0.470 553 V N 5.887 125.855 119.914 0.090 0.000 2.385 553 V HA 0.264 4.385 4.120 0.001 0.000 0.269 553 V C -1.937 174.182 176.094 0.041 0.000 1.043 553 V CA -1.583 60.752 62.300 0.059 0.000 0.906 553 V CB 0.987 32.833 31.823 0.038 0.000 0.995 553 V HN 0.541 nan 8.190 nan 0.000 0.467 554 P HA 0.411 nan 4.420 nan 0.000 0.280 554 P C -0.911 176.406 177.300 0.029 0.000 1.244 554 P CA -0.397 62.722 63.100 0.030 0.000 0.784 554 P CB 0.954 32.670 31.700 0.027 0.000 0.913 555 M N 2.204 121.821 119.600 0.029 0.000 2.124 555 M HA 0.443 4.923 4.480 0.001 0.000 0.280 555 M C -0.611 175.707 176.300 0.029 0.000 0.954 555 M CA -0.606 54.711 55.300 0.028 0.000 0.958 555 M CB 2.407 35.021 32.600 0.024 0.000 1.611 555 M HN 0.283 nan 8.290 nan 0.000 0.449 556 A N 2.555 125.395 122.820 0.033 0.000 2.279 556 A HA 0.778 5.098 4.320 0.001 0.000 0.306 556 A C -0.160 177.442 177.584 0.030 0.000 1.300 556 A CA -0.213 51.844 52.037 0.033 0.000 0.925 556 A CB 0.639 19.662 19.000 0.038 0.000 1.152 556 A HN 0.740 nan 8.150 nan 0.000 0.544 557 T N 0.226 114.796 114.554 0.027 0.000 2.840 557 T HA 0.521 4.872 4.350 0.001 0.000 0.317 557 T C 0.271 174.984 174.700 0.021 0.000 1.401 557 T CA 0.345 62.459 62.100 0.023 0.000 1.028 557 T CB 1.310 70.192 68.868 0.023 0.000 1.317 557 T HN 1.029 nan 8.240 nan 0.000 0.495 558 T N -0.506 114.059 114.554 0.018 0.000 3.252 558 T HA 0.397 4.748 4.350 0.001 0.000 0.286 558 T C 0.137 174.844 174.700 0.012 0.000 1.013 558 T CA -0.356 61.753 62.100 0.014 0.000 0.914 558 T CB -0.062 68.813 68.868 0.011 0.000 1.131 558 T HN 0.571 nan 8.240 nan 0.000 0.529 559 E N 1.458 121.668 120.200 0.016 0.000 2.081 559 E HA 0.526 4.877 4.350 0.001 0.000 0.281 559 E C 0.578 177.188 176.600 0.018 0.000 0.986 559 E CA -0.781 55.629 56.400 0.017 0.000 0.796 559 E CB 0.440 30.154 29.700 0.024 0.000 1.085 559 E HN 0.469 nan 8.360 nan 0.000 0.398 560 G N 2.707 111.513 108.800 0.011 0.000 2.380 560 G HA2 0.094 4.054 3.960 0.001 0.000 0.242 560 G HA3 0.094 4.054 3.960 0.001 0.000 0.242 560 G C 0.519 175.426 174.900 0.013 0.000 1.298 560 G CA 0.045 45.151 45.100 0.010 0.000 0.878 560 G HN 0.952 nan 8.290 nan 0.000 0.542 561 C N 1.144 120.453 119.300 0.016 0.000 5.102 561 C HA -0.179 4.281 4.460 0.001 0.000 0.236 561 C C 2.173 177.182 174.990 0.032 0.000 1.316 561 C CA 0.406 59.436 59.018 0.019 0.000 1.394 561 C CB -2.143 25.603 27.740 0.011 0.000 1.902 561 C HN 0.810 nan 8.230 nan 0.000 0.644 562 L N 1.492 122.739 121.223 0.041 0.000 2.044 562 L HA 0.043 4.383 4.340 0.001 0.000 0.205 562 L C 2.287 179.193 176.870 0.061 0.000 1.075 562 L CA 2.547 57.428 54.840 0.068 0.000 0.747 562 L CB -0.641 41.458 42.059 0.067 0.000 0.903 562 L HN 0.305 nan 8.230 nan 0.000 0.435 563 V N 0.238 120.178 119.914 0.042 0.000 2.358 563 V HA -0.237 3.884 4.120 0.001 0.000 0.246 563 V C 2.813 178.928 176.094 0.036 0.000 1.047 563 V CA 1.551 63.872 62.300 0.036 0.000 1.035 563 V CB -1.413 30.427 31.823 0.029 0.000 0.658 563 V HN 0.583 nan 8.190 nan 0.000 0.452 564 A N -0.512 122.327 122.820 0.033 0.000 1.933 564 A HA -0.227 4.093 4.320 0.001 0.000 0.218 564 A C 2.569 180.174 177.584 0.036 0.000 1.175 564 A CA 2.203 54.258 52.037 0.030 0.000 0.628 564 A CB -0.733 18.281 19.000 0.024 0.000 0.814 564 A HN 0.499 nan 8.150 nan 0.000 0.444 565 S N -0.826 114.900 115.700 0.044 0.000 2.355 565 S HA -0.139 4.331 4.470 0.001 0.000 0.222 565 S C 2.031 176.668 174.600 0.062 0.000 1.031 565 S CA 2.206 60.438 58.200 0.053 0.000 0.993 565 S CB -0.651 62.585 63.200 0.061 0.000 0.859 565 S HN 0.591 nan 8.310 nan 0.000 0.453 566 T N 2.321 116.916 114.554 0.067 0.000 2.788 566 T HA -0.062 4.289 4.350 0.001 0.000 0.268 566 T C 1.829 176.553 174.700 0.040 0.000 1.044 566 T CA 1.235 63.367 62.100 0.054 0.000 1.139 566 T CB -0.626 68.266 68.868 0.040 0.000 0.867 566 T HN 0.553 nan 8.240 nan 0.000 0.454 567 N N 0.956 119.678 118.700 0.037 0.000 2.166 567 N HA -0.126 4.615 4.740 0.001 0.000 0.186 567 N C 2.172 177.700 175.510 0.031 0.000 1.019 567 N CA 0.868 53.937 53.050 0.033 0.000 0.856 567 N CB -0.045 38.459 38.487 0.029 0.000 0.993 567 N HN 0.316 nan 8.380 nan 0.000 0.426 568 R N 0.065 120.585 120.500 0.032 0.000 2.092 568 R HA -0.053 4.287 4.340 0.001 0.000 0.231 568 R C 2.214 178.532 176.300 0.029 0.000 1.119 568 R CA 1.422 57.540 56.100 0.030 0.000 0.970 568 R CB -0.410 29.910 30.300 0.032 0.000 0.864 568 R HN 0.218 nan 8.270 nan 0.000 0.440 569 G N -0.053 108.767 108.800 0.033 0.000 2.408 569 G HA2 -0.244 3.717 3.960 0.001 0.000 0.217 569 G HA3 -0.244 3.717 3.960 0.001 0.000 0.217 569 G C 1.491 176.405 174.900 0.023 0.000 1.150 569 G CA 0.838 45.955 45.100 0.028 0.000 0.776 569 G HN 0.403 nan 8.290 nan 0.000 0.542 570 C N 0.016 119.332 119.300 0.027 0.000 2.429 570 C HA 0.044 4.505 4.460 0.001 0.000 0.277 570 C C 2.833 177.839 174.990 0.026 0.000 1.262 570 C CA 0.939 59.975 59.018 0.030 0.000 1.733 570 C CB -0.638 27.124 27.740 0.037 0.000 2.010 570 C HN 0.483 nan 8.230 nan 0.000 0.483 571 R N 1.887 122.401 120.500 0.024 0.000 2.081 571 R HA -0.043 4.297 4.340 0.001 0.000 0.235 571 R C 2.101 178.412 176.300 0.018 0.000 1.131 571 R CA 2.140 58.252 56.100 0.020 0.000 0.960 571 R CB -0.831 29.481 30.300 0.020 0.000 0.856 571 R HN 0.439 nan 8.270 nan 0.000 0.436 572 A N 0.186 123.017 122.820 0.017 0.000 1.930 572 A HA -0.050 4.271 4.320 0.001 0.000 0.217 572 A C 2.307 179.898 177.584 0.011 0.000 1.175 572 A CA 1.517 53.562 52.037 0.014 0.000 0.627 572 A CB -0.516 18.491 19.000 0.013 0.000 0.815 572 A HN 0.365 nan 8.150 nan 0.000 0.443 573 I N -0.355 120.222 120.570 0.012 0.000 2.315 573 I HA -0.168 4.003 4.170 0.001 0.000 0.248 573 I C 2.631 178.756 176.117 0.015 0.000 1.117 573 I CA 1.052 62.358 61.300 0.010 0.000 1.404 573 I CB -0.422 37.585 38.000 0.011 0.000 1.071 573 I HN 0.394 nan 8.210 nan 0.000 0.419 574 G N 0.799 109.610 108.800 0.018 0.000 2.408 574 G HA2 -0.147 3.813 3.960 0.001 0.000 0.217 574 G HA3 -0.147 3.813 3.960 0.001 0.000 0.217 574 G C 1.632 176.540 174.900 0.013 0.000 1.150 574 G CA 0.336 45.446 45.100 0.017 0.000 0.776 574 G HN 0.286 nan 8.290 nan 0.000 0.542 575 L N 0.775 122.006 121.223 0.013 0.000 2.478 575 L HA 0.167 4.507 4.340 0.001 0.000 0.223 575 L C 2.529 179.406 176.870 0.012 0.000 1.140 575 L CA 0.470 55.317 54.840 0.012 0.000 0.842 575 L CB 0.120 42.186 42.059 0.012 0.000 0.953 575 L HN 0.290 nan 8.230 nan 0.000 0.452 576 G N -1.282 107.526 108.800 0.013 0.000 3.284 576 G HA2 0.333 4.294 3.960 0.001 0.000 0.236 576 G HA3 0.333 4.294 3.960 0.001 0.000 0.236 576 G C 1.153 176.063 174.900 0.017 0.000 1.158 576 G CA 0.388 45.497 45.100 0.015 0.000 0.774 576 G HN 0.395 nan 8.290 nan 0.000 0.545 577 G N -1.223 107.586 108.800 0.015 0.000 2.132 577 G HA2 0.296 4.256 3.960 0.001 0.000 0.234 577 G HA3 0.296 4.256 3.960 0.001 0.000 0.234 577 G C 0.924 175.835 174.900 0.018 0.000 0.989 577 G CA 0.469 45.578 45.100 0.016 0.000 0.676 577 G HN 2.100 nan 8.290 nan 0.000 0.522 578 G N -1.402 107.409 108.800 0.018 0.000 2.757 578 G HA2 0.478 4.439 3.960 0.001 0.000 0.638 578 G HA3 0.478 4.439 3.960 0.001 0.000 0.638 578 G C 0.082 174.995 174.900 0.021 0.000 1.344 578 G CA 0.759 45.873 45.100 0.024 0.000 0.855 578 G HN 2.273 nan 8.290 nan 0.000 0.537 579 A N -0.396 122.441 122.820 0.028 0.000 2.337 579 A HA 0.965 5.285 4.320 0.001 0.000 0.331 579 A C 0.265 177.867 177.584 0.030 0.000 1.137 579 A CA 0.503 52.550 52.037 0.017 0.000 0.807 579 A CB 1.733 20.738 19.000 0.010 0.000 1.250 579 A HN 1.914 nan 8.150 nan 0.000 0.468 580 S N 0.220 115.933 115.700 0.022 0.000 2.536 580 S HA 0.811 5.282 4.470 0.001 0.000 0.298 580 S C -0.299 174.313 174.600 0.019 0.000 1.083 580 S CA -0.329 57.889 58.200 0.030 0.000 0.995 580 S CB 1.614 64.834 63.200 0.035 0.000 1.058 580 S HN 1.382 nan 8.310 nan 0.000 0.488 581 S N 2.068 117.781 115.700 0.021 0.000 2.588 581 S HA 0.816 5.287 4.470 0.001 0.000 0.275 581 S C -1.557 173.049 174.600 0.010 0.000 1.130 581 S CA -1.130 57.075 58.200 0.009 0.000 0.855 581 S CB 1.585 64.784 63.200 -0.002 0.000 1.116 581 S HN 0.512 nan 8.310 nan 0.000 0.472 582 R N 0.795 121.296 120.500 0.003 0.000 2.604 582 R HA 0.499 4.840 4.340 0.001 0.000 0.281 582 R C -1.538 174.758 176.300 -0.007 0.000 1.020 582 R CA -0.700 55.401 56.100 0.001 0.000 0.899 582 R CB 1.900 32.201 30.300 0.002 0.000 1.205 582 R HN 0.634 nan 8.270 nan 0.000 0.450 583 V N 5.166 125.076 119.914 -0.007 0.000 2.427 583 V HA 0.153 4.274 4.120 0.001 0.000 0.268 583 V C 1.575 177.661 176.094 -0.014 0.000 1.046 583 V CA 0.015 62.309 62.300 -0.011 0.000 0.970 583 V CB 0.870 32.689 31.823 -0.007 0.000 1.001 583 V HN 0.624 nan 8.190 nan 0.000 0.476 584 L N 3.984 125.193 121.223 -0.023 0.000 2.354 584 L HA 0.537 4.877 4.340 0.001 0.000 0.212 584 L C 0.889 177.740 176.870 -0.031 0.000 1.091 584 L CA 0.743 55.564 54.840 -0.030 0.000 0.828 584 L CB -0.002 42.030 42.059 -0.046 0.000 0.973 584 L HN 0.741 nan 8.230 nan 0.000 0.461 585 A N -0.741 122.062 122.820 -0.028 0.000 2.608 585 A HA 0.617 4.937 4.320 0.001 0.000 0.292 585 A C -1.964 175.613 177.584 -0.012 0.000 1.066 585 A CA -0.407 51.617 52.037 -0.023 0.000 0.676 585 A CB 1.809 20.787 19.000 -0.037 0.000 1.277 585 A HN -0.047 nan 8.150 nan 0.000 0.413 586 D N -0.498 119.901 120.400 -0.001 0.000 2.764 586 D HA 0.569 5.210 4.640 0.001 0.000 0.227 586 D C -0.556 175.758 176.300 0.023 0.000 1.347 586 D CA 0.917 54.923 54.000 0.010 0.000 0.953 586 D CB 1.628 42.437 40.800 0.014 0.000 1.476 586 D HN 1.528 nan 8.370 nan 0.000 0.585 587 G N 2.586 111.403 108.800 0.027 0.000 1.824 587 G HA2 0.358 4.318 3.960 0.001 0.000 0.294 587 G HA3 0.358 4.318 3.960 0.001 0.000 0.294 587 G C -0.816 174.114 174.900 0.051 0.000 1.796 587 G CA -0.916 44.211 45.100 0.045 0.000 0.919 587 G HN 0.376 nan 8.290 nan 0.000 0.595 588 M N 2.609 122.251 119.600 0.070 0.000 2.248 588 M HA 0.678 5.159 4.480 0.001 0.000 0.337 588 M C 0.813 177.179 176.300 0.111 0.000 1.121 588 M CA -0.050 55.298 55.300 0.079 0.000 1.155 588 M CB 0.732 33.380 32.600 0.080 0.000 1.514 588 M HN 0.832 nan 8.290 nan 0.000 0.452 589 T N 2.022 116.641 114.554 0.109 0.000 2.916 589 T HA 0.879 5.230 4.350 0.001 0.000 0.292 589 T C -0.938 173.865 174.700 0.172 0.000 1.064 589 T CA -1.031 61.155 62.100 0.143 0.000 1.011 589 T CB 1.693 70.616 68.868 0.091 0.000 1.152 589 T HN 0.764 nan 8.240 nan 0.000 0.510 590 R N -0.172 120.476 120.500 0.246 0.000 2.604 590 R HA 0.688 5.028 4.340 0.001 0.000 0.281 590 R C -0.393 176.118 176.300 0.351 0.000 1.020 590 R CA -0.466 55.788 56.100 0.255 0.000 0.899 590 R CB 1.775 32.214 30.300 0.231 0.000 1.205 590 R HN 1.115 nan 8.270 nan 0.000 0.450 591 G N 4.978 113.969 108.800 0.318 0.000 4.782 591 G HA2 0.320 4.280 3.960 0.001 0.000 0.327 591 G HA3 0.320 4.280 3.960 0.001 0.000 0.327 591 G C -2.489 172.647 174.900 0.393 0.000 1.466 591 G CA -1.177 44.169 45.100 0.410 0.000 1.017 591 G HN 0.463 nan 8.290 nan 0.000 0.543 592 P HA 0.144 nan 4.420 nan 0.000 0.270 592 P C -0.163 177.232 177.300 0.158 0.000 1.223 592 P CA -0.130 63.114 63.100 0.240 0.000 0.785 592 P CB 2.213 34.056 31.700 0.239 0.000 0.923 593 V N 3.019 122.947 119.914 0.023 0.000 2.448 593 V HA 0.423 4.544 4.120 0.001 0.000 0.295 593 V C -0.071 175.911 176.094 -0.187 0.000 1.025 593 V CA -0.687 61.454 62.300 -0.265 0.000 0.859 593 V CB 1.350 32.958 31.823 -0.358 0.000 0.988 593 V HN 0.453 nan 8.190 nan 0.000 0.431 594 V N 5.114 124.891 119.914 -0.227 0.000 3.096 594 V HA 0.812 4.932 4.120 0.001 0.000 0.319 594 V C -0.578 175.408 176.094 -0.181 0.000 1.103 594 V CA -1.031 61.185 62.300 -0.140 0.000 1.016 594 V CB 2.132 33.914 31.823 -0.070 0.000 1.090 594 V HN 0.940 nan 8.190 nan 0.000 0.449 595 R N 1.954 122.387 120.500 -0.112 0.000 2.621 595 R HA 0.707 5.048 4.340 0.001 0.000 0.284 595 R C -1.649 174.613 176.300 -0.064 0.000 0.998 595 R CA -0.821 55.220 56.100 -0.099 0.000 0.895 595 R CB 1.934 32.188 30.300 -0.076 0.000 1.195 595 R HN 0.529 nan 8.270 nan 0.000 0.450 596 L N 2.289 123.473 121.223 -0.065 0.000 2.331 596 L HA 0.449 4.790 4.340 0.001 0.000 0.268 596 L C -1.529 175.326 176.870 -0.023 0.000 1.015 596 L CA -2.608 52.206 54.840 -0.042 0.000 0.807 596 L CB 1.425 43.445 42.059 -0.066 0.000 1.293 596 L HN 0.327 nan 8.230 nan 0.000 0.451 597 P HA -0.058 nan 4.420 nan 0.000 0.216 597 P C -0.260 177.037 177.300 -0.006 0.000 1.150 597 P CA 1.511 64.610 63.100 -0.001 0.000 0.837 597 P CB 0.352 32.057 31.700 0.009 0.000 0.786 598 R N -2.686 117.809 120.500 -0.009 0.000 2.867 598 R HA 0.646 4.986 4.340 0.001 0.000 0.268 598 R C 0.835 177.123 176.300 -0.019 0.000 1.014 598 R CA -0.530 55.564 56.100 -0.009 0.000 0.946 598 R CB 0.734 31.034 30.300 -0.001 0.000 1.208 598 R HN -0.245 nan 8.270 nan 0.000 0.477 599 A N 0.242 123.053 122.820 -0.015 0.000 2.015 599 A HA -0.098 4.222 4.320 0.001 0.000 0.219 599 A C 1.672 179.245 177.584 -0.018 0.000 1.163 599 A CA 1.224 53.249 52.037 -0.019 0.000 0.646 599 A CB -0.658 18.335 19.000 -0.011 0.000 0.806 599 A HN 0.760 nan 8.150 nan 0.000 0.448 600 C N -0.207 119.089 119.300 -0.008 0.000 2.435 600 C HA -0.070 4.391 4.460 0.001 0.000 0.279 600 C C 2.220 177.208 174.990 -0.002 0.000 1.321 600 C CA 0.995 60.013 59.018 0.000 0.000 1.752 600 C CB -0.962 26.783 27.740 0.009 0.000 1.959 600 C HN 0.603 nan 8.230 nan 0.000 0.500 601 D N 0.994 121.388 120.400 -0.011 0.000 2.137 601 D HA -0.074 4.567 4.640 0.001 0.000 0.202 601 D C 2.319 178.564 176.300 -0.091 0.000 0.970 601 D CA 1.738 55.725 54.000 -0.021 0.000 0.837 601 D CB -0.598 40.198 40.800 -0.007 0.000 0.981 601 D HN 0.604 nan 8.370 nan 0.000 0.475 602 S N 1.096 116.742 115.700 -0.091 0.000 2.399 602 S HA -0.061 4.409 4.470 0.001 0.000 0.231 602 S C 2.196 176.728 174.600 -0.113 0.000 1.022 602 S CA 1.093 59.217 58.200 -0.127 0.000 0.983 602 S CB -0.280 62.860 63.200 -0.099 0.000 0.803 602 S HN 0.221 nan 8.310 nan 0.000 0.480 603 A N 1.732 124.512 122.820 -0.066 0.000 1.933 603 A HA -0.088 4.232 4.320 0.001 0.000 0.218 603 A C 2.204 179.772 177.584 -0.027 0.000 1.175 603 A CA 1.534 53.547 52.037 -0.039 0.000 0.628 603 A CB -0.807 18.184 19.000 -0.015 0.000 0.814 603 A HN 0.673 nan 8.150 nan 0.000 0.444 604 E N -0.200 119.985 120.200 -0.025 0.000 2.110 604 E HA -0.123 4.227 4.350 0.001 0.000 0.193 604 E C 1.829 178.416 176.600 -0.022 0.000 0.988 604 E CA 1.373 57.793 56.400 0.033 0.000 0.804 604 E CB -0.059 29.700 29.700 0.097 0.000 0.745 604 E HN 0.364 nan 8.360 nan 0.000 0.458 605 V N 1.403 121.142 119.914 -0.292 0.000 2.453 605 V HA -0.203 3.917 4.120 0.001 0.000 0.247 605 V C 2.457 178.490 176.094 -0.101 0.000 1.048 605 V CA 1.719 63.714 62.300 -0.508 0.000 1.049 605 V CB -0.433 30.947 31.823 -0.737 0.000 0.672 605 V HN 0.229 nan 8.190 nan 0.000 0.457 606 K N 0.526 120.883 120.400 -0.071 0.000 2.026 606 K HA -0.159 4.162 4.320 0.001 0.000 0.208 606 K C 2.204 178.826 176.600 0.038 0.000 1.048 606 K CA 1.587 57.862 56.287 -0.021 0.000 0.929 606 K CB -0.291 32.180 32.500 -0.048 0.000 0.713 606 K HN 0.415 nan 8.250 nan 0.000 0.439 607 A N 0.242 123.098 122.820 0.059 0.000 1.972 607 A HA -0.185 4.135 4.320 0.001 0.000 0.219 607 A C 1.883 179.549 177.584 0.136 0.000 1.169 607 A CA 1.278 53.362 52.037 0.077 0.000 0.635 607 A CB -0.927 18.120 19.000 0.079 0.000 0.810 607 A HN 0.712 nan 8.150 nan 0.000 0.446 608 W N 0.380 121.696 121.300 0.026 0.000 2.388 608 W HA -0.065 4.595 4.660 0.000 0.000 0.294 608 W C 1.595 178.141 176.519 0.046 0.000 1.212 608 W CA 1.580 58.970 57.345 0.076 0.000 1.271 608 W CB -0.122 29.467 29.460 0.215 0.000 1.126 608 W HN 0.236 nan 8.180 nan 0.000 0.535 609 L N 0.324 121.745 121.223 0.330 0.000 2.275 609 L HA -0.120 4.221 4.340 0.001 0.000 0.215 609 L C 1.923 178.816 176.870 0.039 0.000 1.119 609 L CA 1.276 56.237 54.840 0.202 0.000 0.790 609 L CB -0.527 41.652 42.059 0.201 0.000 0.919 609 L HN 0.012 nan 8.230 nan 0.000 0.443 610 E N -0.802 119.391 120.200 -0.010 0.000 2.442 610 E HA -0.020 4.331 4.350 0.001 0.000 0.195 610 E C 0.811 177.351 176.600 -0.100 0.000 1.030 610 E CA 0.249 56.609 56.400 -0.067 0.000 0.869 610 E CB 0.227 29.895 29.700 -0.053 0.000 0.857 610 E HN 0.462 nan 8.360 nan 0.000 0.505 611 T N -0.959 113.515 114.554 -0.133 0.000 2.860 611 T HA 0.024 4.375 4.350 0.001 0.000 0.299 611 T C 1.515 176.125 174.700 -0.151 0.000 1.045 611 T CA -0.021 61.983 62.100 -0.161 0.000 1.071 611 T CB 1.602 70.332 68.868 -0.230 0.000 0.985 611 T HN 0.020 nan 8.240 nan 0.000 0.537 612 S N 0.853 116.486 115.700 -0.111 0.000 2.402 612 S HA -0.149 4.321 4.470 0.001 0.000 0.229 612 S C 1.516 176.072 174.600 -0.074 0.000 1.021 612 S CA 0.956 59.123 58.200 -0.055 0.000 0.974 612 S CB -0.597 62.577 63.200 -0.043 0.000 0.800 612 S HN 0.828 nan 8.310 nan 0.000 0.484 613 E N 1.717 121.813 120.200 -0.174 0.000 2.112 613 E HA 0.188 4.538 4.350 0.001 0.000 0.190 613 E C 2.312 178.666 176.600 -0.409 0.000 0.979 613 E CA 0.813 57.083 56.400 -0.217 0.000 0.814 613 E CB -0.944 28.639 29.700 -0.196 0.000 0.762 613 E HN 0.596 nan 8.360 nan 0.000 0.460 614 G N 0.624 108.980 108.800 -0.740 0.000 2.404 614 G HA2 -0.270 3.691 3.960 0.001 0.000 0.215 614 G HA3 -0.270 3.691 3.960 0.001 0.000 0.215 614 G C 1.399 175.937 174.900 -0.605 0.000 1.174 614 G CA 0.517 44.761 45.100 -1.427 0.000 0.780 614 G HN 0.255 nan 8.290 nan 0.000 0.537 615 F N 2.529 122.247 119.950 -0.387 0.000 2.171 615 F HA 0.082 4.609 4.527 0.001 0.000 0.300 615 F C 2.717 178.463 175.800 -0.091 0.000 1.090 615 F CA 1.158 59.061 58.000 -0.162 0.000 1.293 615 F CB -0.230 38.693 39.000 -0.129 0.000 1.013 615 F HN 0.222 nan 8.300 nan 0.000 0.486 616 A N -0.239 122.489 122.820 -0.152 0.000 1.902 616 A HA -0.119 4.202 4.320 0.001 0.000 0.217 616 A C 2.321 179.814 177.584 -0.151 0.000 1.181 616 A CA 1.932 53.869 52.037 -0.166 0.000 0.623 616 A CB -1.348 17.618 19.000 -0.056 0.000 0.818 616 A HN 0.268 nan 8.150 nan 0.000 0.443 617 V N 0.509 120.357 119.914 -0.111 0.000 2.358 617 V HA -0.211 3.909 4.120 0.001 0.000 0.246 617 V C 2.398 178.527 176.094 0.058 0.000 1.047 617 V CA 1.654 63.962 62.300 0.014 0.000 1.035 617 V CB -0.571 31.297 31.823 0.074 0.000 0.658 617 V HN 0.514 nan 8.190 nan 0.000 0.452 618 I N 0.245 120.840 120.570 0.042 0.000 2.394 618 I HA -0.197 3.974 4.170 0.001 0.000 0.251 618 I C 2.391 178.520 176.117 0.020 0.000 1.136 618 I CA 1.634 63.004 61.300 0.118 0.000 1.425 618 I CB -1.104 37.016 38.000 0.200 0.000 1.079 618 I HN 0.389 nan 8.210 nan 0.000 0.425 619 K N 1.224 121.481 120.400 -0.239 0.000 2.097 619 K HA -0.210 4.110 4.320 0.001 0.000 0.205 619 K C 2.081 178.662 176.600 -0.032 0.000 1.050 619 K CA 1.365 57.492 56.287 -0.267 0.000 0.938 619 K CB 0.011 32.156 32.500 -0.592 0.000 0.718 619 K HN 0.253 nan 8.250 nan 0.000 0.442 620 E N -0.245 119.942 120.200 -0.021 0.000 2.106 620 E HA -0.170 4.181 4.350 0.001 0.000 0.192 620 E C 1.718 178.357 176.600 0.066 0.000 0.984 620 E CA 0.995 57.411 56.400 0.028 0.000 0.806 620 E CB -0.077 29.640 29.700 0.028 0.000 0.750 620 E HN 0.445 nan 8.360 nan 0.000 0.458 621 A N 0.371 123.247 122.820 0.094 0.000 1.897 621 A HA -0.125 4.196 4.320 0.001 0.000 0.215 621 A C 1.953 179.593 177.584 0.094 0.000 1.181 621 A CA 0.913 53.007 52.037 0.095 0.000 0.620 621 A CB -0.772 18.301 19.000 0.122 0.000 0.821 621 A HN 0.470 nan 8.150 nan 0.000 0.443 622 F N 1.192 121.143 119.950 0.001 0.000 2.102 622 F HA -0.182 4.345 4.527 0.001 0.000 0.298 622 F C 1.522 177.322 175.800 0.000 0.000 1.105 622 F CA 2.107 60.102 58.000 -0.009 0.000 1.239 622 F CB -0.025 38.992 39.000 0.027 0.000 0.991 622 F HN 0.225 nan 8.300 nan 0.000 0.474 623 D N -0.540 120.014 120.400 0.255 0.000 2.312 623 D HA -0.106 4.535 4.640 0.001 0.000 0.211 623 D C 2.387 178.710 176.300 0.039 0.000 0.964 623 D CA 1.202 55.298 54.000 0.160 0.000 0.877 623 D CB -0.436 40.447 40.800 0.138 0.000 0.924 623 D HN 0.371 nan 8.370 nan 0.000 0.515 624 S N -0.456 115.252 115.700 0.012 0.000 2.515 624 S HA -0.104 4.367 4.470 0.001 0.000 0.231 624 S C 1.882 176.455 174.600 -0.045 0.000 0.987 624 S CA 1.222 59.414 58.200 -0.012 0.000 0.936 624 S CB -0.540 62.659 63.200 -0.001 0.000 0.766 624 S HN 0.301 nan 8.310 nan 0.000 0.528 625 T N -1.852 112.647 114.554 -0.093 0.000 3.043 625 T HA 0.276 4.626 4.350 0.001 0.000 0.263 625 T C 0.697 175.349 174.700 -0.080 0.000 1.094 625 T CA 0.470 62.501 62.100 -0.116 0.000 1.127 625 T CB -0.128 68.611 68.868 -0.216 0.000 0.905 625 T HN 0.363 nan 8.240 nan 0.000 0.490 626 S N 0.158 115.824 115.700 -0.057 0.000 2.547 626 S HA 0.399 4.870 4.470 0.001 0.000 0.270 626 S C 0.619 175.204 174.600 -0.026 0.000 1.150 626 S CA -0.903 57.291 58.200 -0.009 0.000 0.850 626 S CB 1.656 64.887 63.200 0.052 0.000 1.118 626 S HN 0.444 nan 8.310 nan 0.000 0.461 627 R N 1.380 121.813 120.500 -0.112 0.000 2.189 627 R HA 0.081 4.422 4.340 0.001 0.000 0.218 627 R C 0.457 176.556 176.300 -0.336 0.000 1.074 627 R CA 1.459 57.397 56.100 -0.270 0.000 0.991 627 R CB -0.494 29.548 30.300 -0.430 0.000 0.883 627 R HN 0.579 nan 8.270 nan 0.000 0.457 628 F N 1.451 121.418 119.950 0.029 0.000 2.765 628 F HA 0.352 4.879 4.527 0.001 0.000 0.302 628 F C 1.080 176.927 175.800 0.079 0.000 1.111 628 F CA -0.221 57.806 58.000 0.045 0.000 1.359 628 F CB 0.349 39.370 39.000 0.036 0.000 1.097 628 F HN 0.032 nan 8.300 nan 0.000 0.577 629 A N 1.512 124.463 122.820 0.218 0.000 2.395 629 A HA 0.478 4.798 4.320 0.001 0.000 0.286 629 A C 0.129 177.865 177.584 0.253 0.000 1.193 629 A CA -0.177 52.022 52.037 0.270 0.000 0.852 629 A CB -0.105 19.013 19.000 0.197 0.000 1.118 629 A HN 0.190 nan 8.150 nan 0.000 0.524 630 R N 3.326 123.974 120.500 0.247 0.000 2.407 630 R HA 0.405 4.746 4.340 0.001 0.000 0.298 630 R C -1.433 174.943 176.300 0.127 0.000 1.166 630 R CA -0.830 55.370 56.100 0.167 0.000 1.006 630 R CB 0.090 30.466 30.300 0.126 0.000 1.145 630 R HN 0.582 nan 8.270 nan 0.000 0.538 631 L N 3.802 125.067 121.223 0.069 0.000 2.418 631 L HA 0.260 4.600 4.340 0.001 0.000 0.274 631 L C -0.041 176.882 176.870 0.087 0.000 1.135 631 L CA 0.754 55.528 54.840 -0.109 0.000 0.870 631 L CB 0.607 42.484 42.059 -0.303 0.000 1.154 631 L HN 0.712 nan 8.230 nan 0.000 0.462 632 Q N 3.029 122.879 119.800 0.083 0.000 2.189 632 Q HA 0.238 4.578 4.340 0.001 0.000 0.193 632 Q C -0.399 175.710 176.000 0.182 0.000 1.034 632 Q CA -0.820 55.060 55.803 0.129 0.000 1.062 632 Q CB 0.562 29.327 28.738 0.045 0.000 1.118 632 Q HN 0.499 nan 8.270 nan 0.000 0.569 633 K N 0.758 121.145 120.400 -0.022 0.000 2.489 633 K HA -0.012 4.308 4.320 0.001 0.000 0.278 633 K C -0.910 175.640 176.600 -0.083 0.000 1.000 633 K CA -0.172 55.967 56.287 -0.247 0.000 1.012 633 K CB 0.211 32.552 32.500 -0.264 0.000 0.903 633 K HN 0.250 nan 8.250 nan 0.000 0.485 634 L N 4.190 125.360 121.223 -0.087 0.000 2.380 634 L HA 0.160 4.501 4.340 0.001 0.000 0.273 634 L C -0.394 176.465 176.870 -0.019 0.000 1.138 634 L CA 0.212 55.024 54.840 -0.046 0.000 0.832 634 L CB 0.675 42.711 42.059 -0.039 0.000 1.124 634 L HN 0.672 nan 8.230 nan 0.000 0.454 635 H N 1.472 120.501 119.070 -0.069 0.000 2.551 635 H HA 0.593 5.150 4.556 0.001 0.000 0.321 635 H C -0.659 174.719 175.328 0.083 0.000 1.028 635 H CA -0.458 55.591 56.048 0.002 0.000 1.215 635 H CB 0.907 30.676 29.762 0.012 0.000 1.414 635 H HN 0.701 nan 8.280 nan 0.000 0.480 636 T N 1.749 116.088 114.554 -0.359 0.000 2.887 636 T HA 0.565 4.916 4.350 0.001 0.000 0.288 636 T C -0.549 173.975 174.700 -0.294 0.000 1.021 636 T CA -1.031 60.938 62.100 -0.218 0.000 1.000 636 T CB 1.548 70.331 68.868 -0.141 0.000 1.034 636 T HN 0.531 nan 8.240 nan 0.000 0.467 637 S N 2.218 117.801 115.700 -0.195 0.000 2.619 637 S HA 0.590 5.060 4.470 0.001 0.000 0.280 637 S C -0.912 173.645 174.600 -0.072 0.000 1.150 637 S CA -0.905 57.200 58.200 -0.158 0.000 0.978 637 S CB 0.590 63.678 63.200 -0.185 0.000 1.041 637 S HN 0.777 nan 8.310 nan 0.000 0.485 638 I N 3.553 124.099 120.570 -0.039 0.000 2.499 638 I HA 0.630 4.800 4.170 0.001 0.000 0.296 638 I C 0.328 176.469 176.117 0.039 0.000 0.992 638 I CA -0.374 60.925 61.300 -0.002 0.000 1.297 638 I CB 1.690 39.674 38.000 -0.027 0.000 1.410 638 I HN 0.890 nan 8.210 nan 0.000 0.507 639 A N 5.076 127.946 122.820 0.084 0.000 2.943 639 A HA 0.649 4.969 4.320 0.001 0.000 0.327 639 A C 0.325 177.938 177.584 0.048 0.000 1.141 639 A CA 0.128 52.216 52.037 0.086 0.000 0.773 639 A CB 0.192 19.300 19.000 0.181 0.000 1.143 639 A HN 1.078 nan 8.150 nan 0.000 0.463 640 G N 2.771 111.582 108.800 0.018 0.000 2.561 640 G HA2 -0.376 3.584 3.960 0.001 0.000 0.289 640 G HA3 -0.376 3.584 3.960 0.001 0.000 0.289 640 G C 1.169 176.060 174.900 -0.014 0.000 1.169 640 G CA 0.818 45.921 45.100 0.004 0.000 0.980 640 G HN 1.563 nan 8.290 nan 0.000 0.550 641 R N 1.427 121.915 120.500 -0.020 0.000 2.299 641 R HA 0.119 4.459 4.340 0.001 0.000 0.197 641 R C 0.347 176.604 176.300 -0.072 0.000 0.971 641 R CA 0.727 56.803 56.100 -0.040 0.000 1.030 641 R CB -0.325 29.956 30.300 -0.031 0.000 0.932 641 R HN 0.412 nan 8.270 nan 0.000 0.477 642 N N 1.463 120.118 118.700 -0.076 0.000 2.503 642 N HA 0.181 4.921 4.740 0.001 0.000 0.267 642 N C -1.073 174.319 175.510 -0.196 0.000 1.214 642 N CA -0.322 52.624 53.050 -0.172 0.000 0.959 642 N CB 1.274 39.656 38.487 -0.175 0.000 1.142 642 N HN 0.118 nan 8.380 nan 0.000 0.455 643 L N 2.206 123.230 121.223 -0.331 0.000 2.439 643 L HA 0.423 4.763 4.340 0.001 0.000 0.270 643 L C -1.879 174.743 176.870 -0.413 0.000 0.972 643 L CA -0.677 54.007 54.840 -0.259 0.000 0.836 643 L CB 0.842 42.795 42.059 -0.177 0.000 1.255 643 L HN 0.411 nan 8.230 nan 0.000 0.404 644 Y N 5.794 125.957 120.300 -0.228 0.000 2.335 644 Y HA 0.625 5.176 4.550 0.001 0.000 0.339 644 Y C -0.056 175.741 175.900 -0.172 0.000 0.987 644 Y CA -0.424 57.506 58.100 -0.282 0.000 1.140 644 Y CB 1.286 39.300 38.460 -0.743 0.000 1.173 644 Y HN 0.411 nan 8.280 nan 0.000 0.486 645 I N 4.236 124.880 120.570 0.123 0.000 2.362 645 I HA 0.415 4.585 4.170 0.001 0.000 0.289 645 I C -0.167 176.048 176.117 0.163 0.000 0.994 645 I CA -0.819 60.508 61.300 0.045 0.000 1.158 645 I CB 1.607 39.551 38.000 -0.094 0.000 1.315 645 I HN 0.458 nan 8.210 nan 0.000 0.451 646 R N 6.381 126.970 120.500 0.147 0.000 2.233 646 R HA 0.428 4.769 4.340 0.001 0.000 0.334 646 R C -1.331 174.965 176.300 -0.006 0.000 1.037 646 R CA -0.577 55.638 56.100 0.192 0.000 0.920 646 R CB 0.467 30.896 30.300 0.215 0.000 1.137 646 R HN 0.366 nan 8.270 nan 0.000 0.492 647 F N 2.380 122.407 119.950 0.129 0.000 2.427 647 F HA 0.222 4.749 4.527 0.001 0.000 0.352 647 F C 0.676 176.476 175.800 0.001 0.000 1.100 647 F CA 0.120 58.133 58.000 0.020 0.000 1.191 647 F CB 1.232 40.266 39.000 0.056 0.000 1.128 647 F HN 0.365 nan 8.300 nan 0.000 0.533 648 Q N 2.317 122.160 119.800 0.072 0.000 2.347 648 Q HA 0.649 4.990 4.340 0.001 0.000 0.271 648 Q C -1.293 174.715 176.000 0.015 0.000 1.064 648 Q CA -0.596 55.244 55.803 0.060 0.000 0.800 648 Q CB 2.163 30.922 28.738 0.034 0.000 1.304 648 Q HN 0.715 nan 8.270 nan 0.000 0.438 649 S N 2.348 118.102 115.700 0.090 0.000 2.552 649 S HA 0.485 4.955 4.470 0.001 0.000 0.272 649 S C -1.295 173.389 174.600 0.141 0.000 1.150 649 S CA -0.757 57.517 58.200 0.123 0.000 0.849 649 S CB 1.238 64.578 63.200 0.234 0.000 1.113 649 S HN 0.744 nan 8.310 nan 0.000 0.458 650 R N 1.078 121.656 120.500 0.129 0.000 2.827 650 R HA 0.370 4.710 4.340 0.001 0.000 0.269 650 R C 0.352 176.738 176.300 0.143 0.000 1.048 650 R CA 0.646 56.815 56.100 0.115 0.000 1.173 650 R CB 0.314 30.680 30.300 0.111 0.000 1.070 650 R HN 0.783 nan 8.270 nan 0.000 0.498 651 S N -0.907 114.844 115.700 0.085 0.000 2.924 651 S HA 0.251 4.722 4.470 0.001 0.000 0.244 651 S C 0.635 175.142 174.600 -0.154 0.000 0.842 651 S CA -0.266 57.958 58.200 0.040 0.000 1.086 651 S CB 0.603 63.818 63.200 0.026 0.000 1.295 651 S HN 1.103 nan 8.310 nan 0.000 0.500 652 G N 3.018 111.723 108.800 -0.159 0.000 2.611 652 G HA2 -0.330 3.630 3.960 0.001 0.000 0.301 652 G HA3 -0.330 3.630 3.960 0.001 0.000 0.301 652 G C 0.137 174.889 174.900 -0.247 0.000 1.233 652 G CA 0.821 45.681 45.100 -0.399 0.000 0.993 652 G HN 0.490 nan 8.290 nan 0.000 0.553 653 D N 1.861 122.080 120.400 -0.301 0.000 2.349 653 D HA 0.399 5.039 4.640 0.001 0.000 0.214 653 D C 1.392 177.595 176.300 -0.162 0.000 1.063 653 D CA 0.782 54.677 54.000 -0.176 0.000 0.847 653 D CB 0.177 40.891 40.800 -0.144 0.000 0.933 653 D HN 0.747 nan 8.370 nan 0.000 0.513 654 A N 1.185 123.886 122.820 -0.198 0.000 2.351 654 A HA 0.144 4.464 4.320 0.001 0.000 0.257 654 A C 1.397 178.926 177.584 -0.092 0.000 1.087 654 A CA -0.353 51.602 52.037 -0.138 0.000 0.798 654 A CB 0.873 19.788 19.000 -0.141 0.000 1.033 654 A HN 0.007 nan 8.150 nan 0.000 0.488 655 M N 1.481 121.038 119.600 -0.072 0.000 2.149 655 M HA -0.090 4.391 4.480 0.001 0.000 0.261 655 M C 1.363 177.654 176.300 -0.015 0.000 1.064 655 M CA 2.644 57.916 55.300 -0.045 0.000 1.102 655 M CB -0.752 31.820 32.600 -0.046 0.000 1.369 655 M HN 1.673 nan 8.290 nan 0.000 0.408 656 G N -0.712 108.079 108.800 -0.015 0.000 2.179 656 G HA2 -0.288 3.672 3.960 0.001 0.000 0.220 656 G HA3 -0.288 3.672 3.960 0.001 0.000 0.220 656 G C 0.634 175.554 174.900 0.033 0.000 0.990 656 G CA 0.694 45.801 45.100 0.012 0.000 0.646 656 G HN 0.433 nan 8.290 nan 0.000 0.517 657 M N 1.109 120.724 119.600 0.026 0.000 2.073 657 M HA -0.013 4.467 4.480 0.001 0.000 0.258 657 M C 2.292 178.608 176.300 0.027 0.000 1.070 657 M CA 2.656 57.977 55.300 0.036 0.000 1.103 657 M CB -0.565 32.052 32.600 0.029 0.000 1.321 657 M HN 0.388 nan 8.290 nan 0.000 0.405 658 N N -0.802 117.904 118.700 0.010 0.000 2.142 658 N HA -0.162 4.579 4.740 0.001 0.000 0.186 658 N C 1.815 177.314 175.510 -0.018 0.000 1.023 658 N CA 1.632 54.681 53.050 -0.003 0.000 0.852 658 N CB -0.305 38.179 38.487 -0.006 0.000 0.998 658 N HN 0.465 nan 8.380 nan 0.000 0.424 659 M N 0.843 120.437 119.600 -0.010 0.000 2.132 659 M HA -0.085 4.395 4.480 0.001 0.000 0.263 659 M C 1.664 177.923 176.300 -0.068 0.000 1.065 659 M CA 1.204 56.487 55.300 -0.027 0.000 1.122 659 M CB 0.039 32.650 32.600 0.018 0.000 1.365 659 M HN -0.006 nan 8.290 nan 0.000 0.411 660 I N -0.089 120.495 120.570 0.023 0.000 2.394 660 I HA -0.185 3.985 4.170 0.001 0.000 0.251 660 I C 2.270 178.397 176.117 0.015 0.000 1.136 660 I CA 1.046 62.416 61.300 0.116 0.000 1.425 660 I CB -1.272 36.862 38.000 0.224 0.000 1.079 660 I HN 0.292 nan 8.210 nan 0.000 0.425 661 S N 0.518 116.210 115.700 -0.013 0.000 2.387 661 S HA -0.154 4.317 4.470 0.001 0.000 0.226 661 S C 2.020 176.553 174.600 -0.111 0.000 1.026 661 S CA 1.023 59.203 58.200 -0.033 0.000 0.972 661 S CB -0.056 63.140 63.200 -0.006 0.000 0.814 661 S HN 0.391 nan 8.310 nan 0.000 0.477 662 K N 1.075 121.390 120.400 -0.141 0.000 2.057 662 K HA -0.064 4.256 4.320 0.001 0.000 0.206 662 K C 2.184 178.605 176.600 -0.299 0.000 1.050 662 K CA 1.261 57.445 56.287 -0.172 0.000 0.935 662 K CB -0.514 31.903 32.500 -0.138 0.000 0.715 662 K HN 0.364 nan 8.250 nan 0.000 0.439 663 G N -0.232 108.247 108.800 -0.535 0.000 2.422 663 G HA2 -0.189 3.771 3.960 0.001 0.000 0.218 663 G HA3 -0.189 3.771 3.960 0.001 0.000 0.218 663 G C 1.378 175.857 174.900 -0.702 0.000 1.140 663 G CA 1.186 45.658 45.100 -1.047 0.000 0.775 663 G HN 0.314 nan 8.290 nan 0.000 0.545 664 T N 0.221 114.523 114.554 -0.420 0.000 2.777 664 T HA -0.063 4.288 4.350 0.001 0.000 0.266 664 T C 2.107 176.626 174.700 -0.301 0.000 1.040 664 T CA 1.397 63.230 62.100 -0.446 0.000 1.141 664 T CB -0.101 68.589 68.868 -0.297 0.000 0.868 664 T HN 0.555 nan 8.240 nan 0.000 0.444 665 E N 0.807 120.894 120.200 -0.189 0.000 2.058 665 E HA -0.235 4.115 4.350 0.001 0.000 0.194 665 E C 2.183 178.734 176.600 -0.081 0.000 0.997 665 E CA 1.333 57.668 56.400 -0.108 0.000 0.801 665 E CB -0.039 29.608 29.700 -0.088 0.000 0.746 665 E HN 0.156 nan 8.360 nan 0.000 0.450 666 K N 0.429 120.766 120.400 -0.105 0.000 2.097 666 K HA -0.028 4.292 4.320 0.001 0.000 0.205 666 K C 1.780 178.387 176.600 0.013 0.000 1.050 666 K CA 1.278 57.536 56.287 -0.050 0.000 0.938 666 K CB -0.360 32.093 32.500 -0.078 0.000 0.718 666 K HN 0.217 nan 8.250 nan 0.000 0.442 667 A N 0.315 123.136 122.820 0.001 0.000 1.930 667 A HA -0.068 4.252 4.320 0.001 0.000 0.217 667 A C 2.083 179.772 177.584 0.174 0.000 1.175 667 A CA 1.330 53.443 52.037 0.127 0.000 0.627 667 A CB -0.545 18.543 19.000 0.147 0.000 0.815 667 A HN 0.292 nan 8.150 nan 0.000 0.443 668 L N -0.975 120.307 121.223 0.098 0.000 2.179 668 L HA -0.073 4.268 4.340 0.001 0.000 0.208 668 L C 2.812 179.770 176.870 0.146 0.000 1.096 668 L CA 1.174 56.104 54.840 0.150 0.000 0.779 668 L CB -0.329 41.788 42.059 0.097 0.000 0.922 668 L HN 0.476 nan 8.230 nan 0.000 0.443 669 S N 0.233 115.994 115.700 0.103 0.000 2.383 669 S HA -0.208 4.262 4.470 0.001 0.000 0.227 669 S C 2.044 176.748 174.600 0.172 0.000 1.026 669 S CA 1.524 59.793 58.200 0.114 0.000 0.981 669 S CB 0.019 63.255 63.200 0.059 0.000 0.818 669 S HN 0.208 nan 8.310 nan 0.000 0.472 670 K N 1.011 121.517 120.400 0.177 0.000 2.103 670 K HA 0.100 4.420 4.320 0.001 0.000 0.204 670 K C 1.874 178.655 176.600 0.302 0.000 1.052 670 K CA 0.995 57.420 56.287 0.229 0.000 0.945 670 K CB -0.795 31.846 32.500 0.236 0.000 0.722 670 K HN 0.371 nan 8.250 nan 0.000 0.443 671 L N 0.730 122.115 121.223 0.271 0.000 2.141 671 L HA -0.115 4.226 4.340 0.001 0.000 0.209 671 L C 2.247 179.265 176.870 0.246 0.000 1.094 671 L CA 1.869 56.852 54.840 0.238 0.000 0.763 671 L CB -0.670 41.523 42.059 0.224 0.000 0.908 671 L HN 0.483 nan 8.230 nan 0.000 0.437 672 H N -0.568 118.582 119.070 0.134 0.000 2.462 672 H HA -0.095 4.462 4.556 0.001 0.000 0.292 672 H C 1.720 177.074 175.328 0.042 0.000 1.049 672 H CA 1.404 57.507 56.048 0.092 0.000 1.334 672 H CB 0.421 30.216 29.762 0.056 0.000 1.404 672 H HN 0.529 nan 8.280 nan 0.000 0.544 673 E N -0.212 119.959 120.200 -0.047 0.000 2.110 673 E HA -0.183 4.167 4.350 0.001 0.000 0.193 673 E C 1.531 177.903 176.600 -0.380 0.000 0.988 673 E CA 1.150 57.421 56.400 -0.215 0.000 0.804 673 E CB -0.025 29.585 29.700 -0.150 0.000 0.745 673 E HN 0.572 nan 8.360 nan 0.000 0.458 674 Y N -1.235 118.873 120.300 -0.320 0.000 2.475 674 Y HA 0.048 4.598 4.550 0.001 0.000 0.289 674 Y C 0.384 175.704 175.900 -0.966 0.000 1.121 674 Y CA 0.450 58.170 58.100 -0.633 0.000 1.257 674 Y CB 0.492 38.431 38.460 -0.869 0.000 1.026 674 Y HN -0.101 nan 8.280 nan 0.000 0.555 675 F N -0.348 119.475 119.950 -0.212 0.000 2.809 675 F HA 0.354 4.882 4.527 0.001 0.000 0.369 675 F C -2.182 173.473 175.800 -0.241 0.000 1.225 675 F CA -2.323 55.558 58.000 -0.199 0.000 1.201 675 F CB 1.200 40.096 39.000 -0.174 0.000 1.527 675 F HN -0.170 nan 8.300 nan 0.000 0.565 676 P HA -0.115 nan 4.420 nan 0.000 0.225 676 P C 1.073 178.381 177.300 0.013 0.000 1.148 676 P CA 1.137 64.017 63.100 -0.366 0.000 0.779 676 P CB 0.323 31.868 31.700 -0.259 0.000 0.780 677 E N -1.630 118.610 120.200 0.066 0.000 2.478 677 E HA 0.084 4.434 4.350 0.001 0.000 0.194 677 E C 0.779 177.445 176.600 0.110 0.000 1.045 677 E CA -0.133 56.321 56.400 0.090 0.000 0.868 677 E CB -0.268 29.470 29.700 0.063 0.000 0.885 677 E HN 0.199 nan 8.360 nan 0.000 0.505 678 M N 1.619 121.317 119.600 0.163 0.000 2.219 678 M HA 0.021 4.501 4.480 0.001 0.000 0.353 678 M C -0.563 175.805 176.300 0.114 0.000 1.304 678 M CA 0.289 55.662 55.300 0.121 0.000 1.115 678 M CB 0.628 33.306 32.600 0.130 0.000 1.664 678 M HN -0.122 nan 8.290 nan 0.000 0.459 679 Q N 5.627 125.445 119.800 0.030 0.000 2.325 679 Q HA 0.372 4.712 4.340 0.001 0.000 0.262 679 Q C -1.281 174.704 176.000 -0.025 0.000 0.968 679 Q CA -0.551 55.248 55.803 -0.008 0.000 0.877 679 Q CB 0.984 29.714 28.738 -0.014 0.000 1.253 679 Q HN 0.795 nan 8.270 nan 0.000 0.448 680 I N 5.741 126.290 120.570 -0.034 0.000 2.372 680 I HA -0.094 4.077 4.170 0.001 0.000 0.298 680 I C 1.120 177.220 176.117 -0.028 0.000 1.137 680 I CA -0.111 61.174 61.300 -0.026 0.000 1.314 680 I CB 0.386 38.372 38.000 -0.023 0.000 1.444 680 I HN 0.704 nan 8.210 nan 0.000 0.541 681 L N 6.956 128.159 121.223 -0.034 0.000 2.072 681 L HA 0.181 4.522 4.340 0.001 0.000 0.205 681 L C 0.901 177.767 176.870 -0.006 0.000 1.079 681 L CA 1.320 56.145 54.840 -0.026 0.000 0.752 681 L CB -0.022 42.013 42.059 -0.040 0.000 0.906 681 L HN 0.674 nan 8.230 nan 0.000 0.436 682 A N -2.493 120.330 122.820 0.005 0.000 2.555 682 A HA 0.415 4.735 4.320 0.001 0.000 0.297 682 A C 0.247 177.861 177.584 0.049 0.000 1.060 682 A CA 0.086 52.141 52.037 0.029 0.000 0.710 682 A CB 0.596 19.624 19.000 0.046 0.000 1.282 682 A HN -0.123 nan 8.150 nan 0.000 0.399 683 V N 1.520 121.463 119.914 0.048 0.000 2.626 683 V HA 0.035 4.156 4.120 0.001 0.000 0.252 683 V C 0.998 177.153 176.094 0.103 0.000 1.067 683 V CA 2.621 64.958 62.300 0.061 0.000 1.081 683 V CB 0.179 32.021 31.823 0.032 0.000 0.686 683 V HN 1.168 nan 8.190 nan 0.000 0.468 684 S N -0.393 115.368 115.700 0.103 0.000 2.640 684 S HA 0.609 5.079 4.470 0.001 0.000 0.320 684 S C 0.490 175.181 174.600 0.152 0.000 1.097 684 S CA -0.027 58.256 58.200 0.138 0.000 1.092 684 S CB 1.177 64.444 63.200 0.113 0.000 0.988 684 S HN 0.482 nan 8.310 nan 0.000 0.470 685 G N 3.213 112.144 108.800 0.218 0.000 3.702 685 G HA2 0.203 4.163 3.960 0.001 0.000 0.288 685 G HA3 0.203 4.163 3.960 0.001 0.000 0.288 685 G C 0.428 175.510 174.900 0.303 0.000 1.193 685 G CA -0.605 44.661 45.100 0.277 0.000 0.952 685 G HN 0.824 nan 8.290 nan 0.000 0.544 686 N N -1.458 117.375 118.700 0.222 0.000 2.753 686 N HA -0.238 4.502 4.740 0.001 0.000 0.251 686 N C 0.368 176.009 175.510 0.218 0.000 1.097 686 N CA 0.839 53.995 53.050 0.176 0.000 0.786 686 N CB -1.477 37.085 38.487 0.125 0.000 1.137 686 N HN 0.531 nan 8.380 nan 0.000 0.566 687 Y N -0.233 120.139 120.300 0.121 0.000 2.468 687 Y HA 0.223 4.774 4.550 0.001 0.000 0.268 687 Y C 1.714 177.684 175.900 0.116 0.000 1.177 687 Y CA -0.096 58.065 58.100 0.101 0.000 1.265 687 Y CB -0.033 38.531 38.460 0.173 0.000 1.103 687 Y HN 0.362 nan 8.280 nan 0.000 0.522 688 C N -0.997 118.375 119.300 0.121 0.000 2.473 688 C HA -0.025 4.436 4.460 0.001 0.000 0.279 688 C C 1.180 176.161 174.990 -0.016 0.000 1.250 688 C CA 0.899 59.960 59.018 0.072 0.000 1.713 688 C CB -1.183 26.623 27.740 0.111 0.000 2.066 688 C HN 0.312 nan 8.230 nan 0.000 0.474 689 T N 0.856 115.404 114.554 -0.010 0.000 2.824 689 T HA 0.417 4.768 4.350 0.001 0.000 0.280 689 T C -1.081 173.646 174.700 0.045 0.000 0.995 689 T CA 0.100 62.220 62.100 0.032 0.000 1.009 689 T CB 1.468 70.348 68.868 0.020 0.000 0.955 689 T HN 0.330 nan 8.240 nan 0.000 0.452 690 D N 1.725 122.161 120.400 0.059 0.000 2.303 690 D HA 0.337 4.977 4.640 0.001 0.000 0.236 690 D C 0.060 176.390 176.300 0.050 0.000 1.068 690 D CA -0.521 53.514 54.000 0.057 0.000 0.830 690 D CB 0.483 41.322 40.800 0.065 0.000 1.109 690 D HN 0.504 nan 8.370 nan 0.000 0.496 691 K N 0.794 121.221 120.400 0.045 0.000 3.274 691 K HA -0.236 4.084 4.320 0.001 0.000 0.300 691 K C -0.585 176.031 176.600 0.027 0.000 1.230 691 K CA 0.821 57.130 56.287 0.037 0.000 0.884 691 K CB -0.961 31.563 32.500 0.039 0.000 1.242 691 K HN 0.334 nan 8.250 nan 0.000 0.467 692 K N 0.140 120.556 120.400 0.027 0.000 2.426 692 K HA 0.371 4.691 4.320 0.001 0.000 0.251 692 K C -2.703 173.903 176.600 0.011 0.000 0.941 692 K CA -2.073 54.224 56.287 0.017 0.000 0.808 692 K CB 1.441 33.956 32.500 0.024 0.000 1.265 692 K HN -0.228 nan 8.250 nan 0.000 0.432 693 P HA 0.255 nan 4.420 nan 0.000 0.268 693 P C -1.381 175.917 177.300 -0.004 0.000 1.204 693 P CA -0.355 62.737 63.100 -0.014 0.000 0.768 693 P CB 1.016 32.694 31.700 -0.038 0.000 0.842 694 A N 2.262 125.086 122.820 0.007 0.000 2.532 694 A HA 0.552 4.873 4.320 0.001 0.000 0.296 694 A C 0.827 178.438 177.584 0.044 0.000 1.058 694 A CA -0.112 51.935 52.037 0.016 0.000 0.729 694 A CB 1.037 20.044 19.000 0.011 0.000 1.285 694 A HN 0.387 nan 8.150 nan 0.000 0.396 695 A N 1.789 124.638 122.820 0.049 0.000 2.019 695 A HA -0.043 4.278 4.320 0.001 0.000 0.219 695 A C 1.754 179.405 177.584 0.111 0.000 1.164 695 A CA 1.795 53.898 52.037 0.110 0.000 0.644 695 A CB -0.550 18.505 19.000 0.091 0.000 0.805 695 A HN 1.246 nan 8.150 nan 0.000 0.449 696 I N -0.211 120.368 120.570 0.015 0.000 2.286 696 I HA -0.263 3.908 4.170 0.001 0.000 0.248 696 I C 1.801 177.880 176.117 -0.064 0.000 1.115 696 I CA 1.472 62.724 61.300 -0.080 0.000 1.392 696 I CB -0.156 37.708 38.000 -0.228 0.000 1.065 696 I HN 0.282 nan 8.210 nan 0.000 0.418 697 N N 0.404 119.106 118.700 0.003 0.000 2.188 697 N HA -0.246 4.495 4.740 0.001 0.000 0.184 697 N C 1.469 177.041 175.510 0.104 0.000 1.018 697 N CA 1.375 54.445 53.050 0.034 0.000 0.858 697 N CB -0.591 37.934 38.487 0.063 0.000 0.989 697 N HN 0.609 nan 8.380 nan 0.000 0.426 698 W N 1.289 122.564 121.300 -0.041 0.000 2.388 698 W HA -0.037 4.624 4.660 0.001 0.000 0.294 698 W C 1.374 177.873 176.519 -0.034 0.000 1.212 698 W CA 0.767 58.100 57.345 -0.020 0.000 1.271 698 W CB -0.032 29.431 29.460 0.006 0.000 1.126 698 W HN -0.003 nan 8.180 nan 0.000 0.535 699 I N 0.258 120.804 120.570 -0.040 0.000 2.494 699 I HA -0.164 4.006 4.170 0.001 0.000 0.250 699 I C 2.160 178.166 176.117 -0.185 0.000 1.112 699 I CA 0.957 62.163 61.300 -0.156 0.000 1.438 699 I CB -0.383 37.592 38.000 -0.043 0.000 1.111 699 I HN -0.234 nan 8.210 nan 0.000 0.431 700 E N 0.966 121.069 120.200 -0.162 0.000 2.400 700 E HA 0.218 4.568 4.350 0.001 0.000 0.195 700 E C 0.962 177.476 176.600 -0.142 0.000 1.012 700 E CA 0.614 56.906 56.400 -0.180 0.000 0.875 700 E CB 0.326 29.876 29.700 -0.249 0.000 0.859 700 E HN 0.397 nan 8.360 nan 0.000 0.498 701 G N 1.775 110.502 108.800 -0.121 0.000 2.758 701 G HA2 -0.230 3.730 3.960 0.001 0.000 0.686 701 G HA3 -0.230 3.730 3.960 0.001 0.000 0.686 701 G C -0.523 174.346 174.900 -0.050 0.000 1.389 701 G CA -0.139 44.910 45.100 -0.085 0.000 0.845 701 G HN 0.210 nan 8.290 nan 0.000 0.572 702 R N 0.359 120.848 120.500 -0.018 0.000 2.563 702 R HA 0.572 4.913 4.340 0.001 0.000 0.262 702 R C 0.955 177.268 176.300 0.021 0.000 1.128 702 R CA 0.765 56.867 56.100 0.004 0.000 0.969 702 R CB 0.918 31.227 30.300 0.014 0.000 1.251 702 R HN 2.841 nan 8.270 nan 0.000 0.442 703 G N 3.307 112.122 108.800 0.026 0.000 2.561 703 G HA2 -0.346 3.615 3.960 0.001 0.000 0.289 703 G HA3 -0.346 3.615 3.960 0.001 0.000 0.289 703 G C -0.971 173.938 174.900 0.015 0.000 1.169 703 G CA 0.331 45.447 45.100 0.027 0.000 0.980 703 G HN 0.509 nan 8.290 nan 0.000 0.550 704 K N 0.982 121.391 120.400 0.015 0.000 2.234 704 K HA 0.609 4.929 4.320 0.001 0.000 0.277 704 K C -0.317 176.281 176.600 -0.003 0.000 1.038 704 K CA -0.016 56.273 56.287 0.003 0.000 0.888 704 K CB 1.584 34.085 32.500 0.002 0.000 1.091 704 K HN 0.436 nan 8.250 nan 0.000 0.467 705 S N 1.889 117.576 115.700 -0.021 0.000 2.475 705 S HA 0.448 4.919 4.470 0.001 0.000 0.281 705 S C -0.509 174.070 174.600 -0.034 0.000 1.198 705 S CA -0.846 57.330 58.200 -0.040 0.000 1.063 705 S CB 0.866 64.024 63.200 -0.069 0.000 0.972 705 S HN 0.257 nan 8.310 nan 0.000 0.486 706 V N 3.213 123.108 119.914 -0.032 0.000 2.925 706 V HA 0.659 4.779 4.120 0.001 0.000 0.311 706 V C -0.546 175.532 176.094 -0.026 0.000 1.104 706 V CA -0.769 61.516 62.300 -0.024 0.000 0.954 706 V CB 2.089 33.902 31.823 -0.016 0.000 1.022 706 V HN 0.600 nan 8.190 nan 0.000 0.427 707 V N 3.046 122.948 119.914 -0.021 0.000 2.735 707 V HA 0.804 4.925 4.120 0.001 0.000 0.310 707 V C -0.943 175.144 176.094 -0.011 0.000 1.061 707 V CA -0.189 62.102 62.300 -0.015 0.000 0.913 707 V CB 1.881 33.697 31.823 -0.012 0.000 1.005 707 V HN 1.145 nan 8.190 nan 0.000 0.428 708 C N 5.408 124.698 119.300 -0.016 0.000 2.898 708 C HA 0.949 5.410 4.460 0.001 0.000 0.304 708 C C -0.984 173.974 174.990 -0.054 0.000 1.237 708 C CA -0.060 58.943 59.018 -0.025 0.000 1.529 708 C CB 1.582 29.305 27.740 -0.029 0.000 2.021 708 C HN 1.117 nan 8.230 nan 0.000 0.474 709 E N 2.748 122.907 120.200 -0.068 0.000 2.423 709 E HA 0.818 5.169 4.350 0.001 0.000 0.280 709 E C -1.262 175.257 176.600 -0.134 0.000 1.030 709 E CA -0.788 55.516 56.400 -0.160 0.000 0.812 709 E CB 1.734 31.367 29.700 -0.112 0.000 1.313 709 E HN 1.159 nan 8.360 nan 0.000 0.456 710 A N 0.565 123.249 122.820 -0.226 0.000 2.586 710 A HA 0.651 4.971 4.320 0.001 0.000 0.290 710 A C -1.691 175.823 177.584 -0.118 0.000 1.086 710 A CA -0.702 51.267 52.037 -0.114 0.000 0.665 710 A CB 1.847 20.803 19.000 -0.074 0.000 1.279 710 A HN 0.413 nan 8.150 nan 0.000 0.423 711 V N 1.862 121.769 119.914 -0.011 0.000 2.525 711 V HA 0.416 4.536 4.120 0.001 0.000 0.299 711 V C -1.023 175.085 176.094 0.022 0.000 1.034 711 V CA -0.434 61.889 62.300 0.037 0.000 0.863 711 V CB 1.480 33.362 31.823 0.100 0.000 0.999 711 V HN 0.639 nan 8.190 nan 0.000 0.423 712 I N 6.504 127.085 120.570 0.017 0.000 2.312 712 I HA 0.406 4.577 4.170 0.001 0.000 0.290 712 I C -2.311 173.819 176.117 0.023 0.000 1.008 712 I CA -2.937 58.371 61.300 0.014 0.000 1.226 712 I CB 1.152 39.156 38.000 0.006 0.000 1.371 712 I HN 0.329 nan 8.210 nan 0.000 0.468 713 P HA 0.026 nan 4.420 nan 0.000 0.266 713 P C 0.745 178.056 177.300 0.019 0.000 1.193 713 P CA 0.112 63.225 63.100 0.021 0.000 0.770 713 P CB 0.821 32.532 31.700 0.018 0.000 0.836 714 A N 3.768 126.599 122.820 0.018 0.000 1.940 714 A HA -0.256 4.065 4.320 0.001 0.000 0.219 714 A C 2.095 179.687 177.584 0.013 0.000 1.176 714 A CA 1.918 53.965 52.037 0.016 0.000 0.631 714 A CB -1.093 17.916 19.000 0.015 0.000 0.814 714 A HN 0.601 nan 8.150 nan 0.000 0.446 715 K N -0.333 120.074 120.400 0.013 0.000 2.057 715 K HA -0.107 4.214 4.320 0.001 0.000 0.207 715 K C 1.732 178.339 176.600 0.013 0.000 1.049 715 K CA 1.719 58.014 56.287 0.012 0.000 0.931 715 K CB -0.256 32.251 32.500 0.011 0.000 0.714 715 K HN 0.245 nan 8.250 nan 0.000 0.440 716 V N 0.757 120.679 119.914 0.013 0.000 2.515 716 V HA -0.185 3.935 4.120 0.001 0.000 0.250 716 V C 2.253 178.355 176.094 0.013 0.000 1.058 716 V CA 1.252 63.560 62.300 0.013 0.000 1.064 716 V CB 0.012 31.843 31.823 0.013 0.000 0.675 716 V HN 0.163 nan 8.190 nan 0.000 0.461 717 V N -0.018 119.903 119.914 0.012 0.000 2.407 717 V HA -0.244 3.876 4.120 0.001 0.000 0.248 717 V C 2.529 178.628 176.094 0.008 0.000 1.055 717 V CA 2.331 64.636 62.300 0.009 0.000 1.049 717 V CB -0.720 31.108 31.823 0.008 0.000 0.662 717 V HN 0.481 nan 8.190 nan 0.000 0.455 718 R N -0.205 120.302 120.500 0.011 0.000 2.062 718 R HA -0.110 4.231 4.340 0.001 0.000 0.229 718 R C 2.264 178.575 176.300 0.018 0.000 1.128 718 R CA 1.617 57.724 56.100 0.012 0.000 0.960 718 R CB -0.001 30.306 30.300 0.012 0.000 0.855 718 R HN 0.605 nan 8.270 nan 0.000 0.432 719 E N -0.856 119.354 120.200 0.017 0.000 2.166 719 E HA -0.047 4.304 4.350 0.001 0.000 0.192 719 E C 1.873 178.487 176.600 0.023 0.000 0.967 719 E CA 0.812 57.224 56.400 0.020 0.000 0.840 719 E CB 0.456 30.166 29.700 0.016 0.000 0.795 719 E HN 0.118 nan 8.360 nan 0.000 0.470 720 V N 1.095 121.022 119.914 0.021 0.000 2.426 720 V HA -0.087 4.034 4.120 0.001 0.000 0.242 720 V C 2.002 178.112 176.094 0.027 0.000 1.036 720 V CA 1.074 63.388 62.300 0.023 0.000 1.044 720 V CB -0.116 31.718 31.823 0.019 0.000 0.688 720 V HN 0.199 nan 8.190 nan 0.000 0.462 721 L N -0.287 120.948 121.223 0.021 0.000 2.567 721 L HA 0.187 4.528 4.340 0.001 0.000 0.225 721 L C 0.698 177.574 176.870 0.011 0.000 1.119 721 L CA 0.041 54.890 54.840 0.015 0.000 0.871 721 L CB -0.086 41.975 42.059 0.004 0.000 1.036 721 L HN 0.244 nan 8.230 nan 0.000 0.459 722 K N 0.445 120.859 120.400 0.024 0.000 3.117 722 K HA -0.181 4.140 4.320 0.001 0.000 0.269 722 K C 0.138 176.728 176.600 -0.016 0.000 1.098 722 K CA 0.990 57.299 56.287 0.037 0.000 0.785 722 K CB -2.409 30.166 32.500 0.125 0.000 1.242 722 K HN 0.459 nan 8.250 nan 0.000 0.491 723 T N -1.621 112.920 114.554 -0.021 0.000 2.626 723 T HA 0.599 4.949 4.350 0.001 0.000 0.299 723 T C -1.077 173.614 174.700 -0.015 0.000 1.181 723 T CA 0.304 62.382 62.100 -0.037 0.000 1.053 723 T CB 1.722 70.552 68.868 -0.063 0.000 1.566 723 T HN 0.283 nan 8.240 nan 0.000 0.486 724 T N -1.322 113.223 114.554 -0.015 0.000 2.930 724 T HA 0.488 4.839 4.350 0.001 0.000 0.290 724 T C 1.080 175.779 174.700 -0.001 0.000 1.052 724 T CA -0.199 61.898 62.100 -0.004 0.000 1.017 724 T CB 1.045 69.912 68.868 -0.002 0.000 1.137 724 T HN 0.449 nan 8.240 nan 0.000 0.511 725 T N 0.297 114.855 114.554 0.006 0.000 2.788 725 T HA -0.085 4.266 4.350 0.001 0.000 0.268 725 T C 1.647 176.354 174.700 0.012 0.000 1.044 725 T CA 1.705 63.812 62.100 0.013 0.000 1.139 725 T CB -0.361 68.519 68.868 0.020 0.000 0.867 725 T HN 0.808 nan 8.240 nan 0.000 0.454 726 E N 0.577 120.783 120.200 0.009 0.000 2.106 726 E HA -0.095 4.255 4.350 0.001 0.000 0.192 726 E C 2.350 178.953 176.600 0.004 0.000 0.984 726 E CA 0.936 57.341 56.400 0.008 0.000 0.806 726 E CB -0.136 29.568 29.700 0.006 0.000 0.750 726 E HN 0.479 nan 8.360 nan 0.000 0.458 727 A N 0.673 123.491 122.820 -0.003 0.000 1.968 727 A HA -0.121 4.199 4.320 0.001 0.000 0.217 727 A C 2.113 179.692 177.584 -0.009 0.000 1.169 727 A CA 0.980 53.011 52.037 -0.010 0.000 0.638 727 A CB -0.242 18.746 19.000 -0.020 0.000 0.812 727 A HN 0.239 nan 8.150 nan 0.000 0.446 728 M N -0.617 118.980 119.600 -0.006 0.000 2.156 728 M HA 0.001 4.482 4.480 0.001 0.000 0.264 728 M C 2.111 178.416 176.300 0.009 0.000 1.067 728 M CA 1.304 56.603 55.300 -0.002 0.000 1.131 728 M CB -0.961 31.640 32.600 0.001 0.000 1.368 728 M HN 0.412 nan 8.290 nan 0.000 0.416 729 I N -0.183 120.396 120.570 0.016 0.000 2.315 729 I HA -0.268 3.903 4.170 0.001 0.000 0.248 729 I C 2.449 178.577 176.117 0.019 0.000 1.117 729 I CA 1.113 62.427 61.300 0.024 0.000 1.404 729 I CB -0.388 37.629 38.000 0.029 0.000 1.071 729 I HN 0.373 nan 8.210 nan 0.000 0.419 730 E N 0.851 121.058 120.200 0.012 0.000 2.058 730 E HA -0.204 4.147 4.350 0.001 0.000 0.194 730 E C 2.267 178.872 176.600 0.008 0.000 0.997 730 E CA 1.622 58.027 56.400 0.009 0.000 0.801 730 E CB 0.155 29.857 29.700 0.003 0.000 0.746 730 E HN 0.273 nan 8.360 nan 0.000 0.450 731 V N 1.129 121.045 119.914 0.004 0.000 2.453 731 V HA -0.200 3.921 4.120 0.001 0.000 0.247 731 V C 2.184 178.285 176.094 0.012 0.000 1.048 731 V CA 1.896 64.197 62.300 0.002 0.000 1.049 731 V CB -0.759 31.059 31.823 -0.009 0.000 0.672 731 V HN 0.329 nan 8.190 nan 0.000 0.457 732 N N 0.312 119.024 118.700 0.019 0.000 2.120 732 N HA -0.116 4.625 4.740 0.001 0.000 0.188 732 N C 1.657 177.192 175.510 0.041 0.000 1.024 732 N CA 1.488 54.558 53.050 0.032 0.000 0.852 732 N CB -0.207 38.302 38.487 0.036 0.000 1.003 732 N HN 0.452 nan 8.380 nan 0.000 0.424 733 I N 0.357 120.948 120.570 0.035 0.000 2.142 733 I HA -0.245 3.925 4.170 0.001 0.000 0.240 733 I C 1.475 177.614 176.117 0.038 0.000 1.078 733 I CA 1.014 62.337 61.300 0.037 0.000 1.343 733 I CB -0.247 37.769 38.000 0.028 0.000 1.046 733 I HN 0.270 nan 8.210 nan 0.000 0.405 734 N N 0.201 118.917 118.700 0.027 0.000 2.463 734 N HA -0.097 4.644 4.740 0.001 0.000 0.181 734 N C 1.598 177.121 175.510 0.020 0.000 1.078 734 N CA 0.638 53.702 53.050 0.022 0.000 0.902 734 N CB 0.299 38.794 38.487 0.012 0.000 0.970 734 N HN 0.454 nan 8.380 nan 0.000 0.451 735 K N 0.826 121.239 120.400 0.022 0.000 2.214 735 K HA 0.123 4.444 4.320 0.001 0.000 0.210 735 K C 1.067 177.684 176.600 0.029 0.000 1.036 735 K CA 0.224 56.520 56.287 0.015 0.000 0.958 735 K CB 0.201 32.704 32.500 0.006 0.000 0.973 735 K HN -0.154 nan 8.250 nan 0.000 0.466 736 N N 0.952 119.683 118.700 0.051 0.000 2.396 736 N HA -0.016 4.724 4.740 0.001 0.000 0.180 736 N C 1.643 177.262 175.510 0.182 0.000 1.028 736 N CA 0.795 53.898 53.050 0.088 0.000 0.893 736 N CB 0.176 38.719 38.487 0.093 0.000 0.967 736 N HN 0.249 nan 8.380 nan 0.000 0.440 737 L N -1.024 120.292 121.223 0.155 0.000 2.546 737 L HA 0.146 4.487 4.340 0.001 0.000 0.182 737 L C 1.998 178.970 176.870 0.170 0.000 1.167 737 L CA 0.249 55.212 54.840 0.205 0.000 0.845 737 L CB -0.601 41.518 42.059 0.099 0.000 1.134 737 L HN -0.172 nan 8.230 nan 0.000 0.500 738 V N 0.707 120.676 119.914 0.091 0.000 2.358 738 V HA -0.149 3.971 4.120 0.001 0.000 0.246 738 V C 2.598 178.718 176.094 0.044 0.000 1.047 738 V CA 2.080 64.417 62.300 0.062 0.000 1.035 738 V CB -1.322 30.524 31.823 0.037 0.000 0.658 738 V HN 0.586 nan 8.190 nan 0.000 0.452 739 G N -0.462 108.355 108.800 0.028 0.000 2.421 739 G HA2 -0.235 3.726 3.960 0.001 0.000 0.216 739 G HA3 -0.235 3.726 3.960 0.001 0.000 0.216 739 G C 1.847 176.728 174.900 -0.032 0.000 1.171 739 G CA 1.178 46.277 45.100 -0.003 0.000 0.775 739 G HN 0.503 nan 8.290 nan 0.000 0.543 740 S N 0.970 116.640 115.700 -0.049 0.000 2.399 740 S HA 0.017 4.488 4.470 0.001 0.000 0.231 740 S C 2.740 177.247 174.600 -0.155 0.000 1.022 740 S CA 1.117 59.209 58.200 -0.179 0.000 0.983 740 S CB -0.291 62.688 63.200 -0.368 0.000 0.803 740 S HN 0.592 nan 8.310 nan 0.000 0.480 741 A N 1.766 124.590 122.820 0.006 0.000 1.898 741 A HA -0.060 4.260 4.320 0.001 0.000 0.216 741 A C 2.051 179.636 177.584 0.002 0.000 1.181 741 A CA 1.343 53.414 52.037 0.057 0.000 0.620 741 A CB -0.479 18.595 19.000 0.123 0.000 0.819 741 A HN 0.363 nan 8.150 nan 0.000 0.442 742 M N -0.302 119.295 119.600 -0.006 0.000 2.229 742 M HA -0.010 4.471 4.480 0.001 0.000 0.264 742 M C 2.222 178.502 176.300 -0.033 0.000 1.063 742 M CA 1.253 56.544 55.300 -0.014 0.000 1.114 742 M CB -1.525 31.068 32.600 -0.010 0.000 1.387 742 M HN 0.465 nan 8.290 nan 0.000 0.420 743 A N -0.561 122.225 122.820 -0.057 0.000 2.208 743 A HA 0.405 4.726 4.320 0.001 0.000 0.209 743 A C 1.506 179.039 177.584 -0.084 0.000 1.161 743 A CA 0.832 52.825 52.037 -0.072 0.000 0.782 743 A CB -0.761 18.183 19.000 -0.092 0.000 0.816 743 A HN 0.639 nan 8.150 nan 0.000 0.477 744 G N -0.337 108.413 108.800 -0.084 0.000 2.291 744 G HA2 -0.154 3.807 3.960 0.001 0.000 0.271 744 G HA3 -0.154 3.807 3.960 0.001 0.000 0.271 744 G C 0.125 174.943 174.900 -0.136 0.000 1.099 744 G CA 0.468 45.519 45.100 -0.082 0.000 0.919 744 G HN 0.932 nan 8.290 nan 0.000 0.496 745 S N -0.364 115.202 115.700 -0.222 0.000 2.525 745 S HA 0.715 5.186 4.470 0.001 0.000 0.278 745 S C 0.580 174.960 174.600 -0.367 0.000 1.234 745 S CA -0.790 57.194 58.200 -0.358 0.000 1.058 745 S CB 0.327 63.179 63.200 -0.579 0.000 0.983 745 S HN 0.384 nan 8.310 nan 0.000 0.495 746 I N 4.509 124.875 120.570 -0.341 0.000 2.359 746 I HA 0.371 4.541 4.170 0.001 0.000 0.284 746 I C 1.294 177.040 176.117 -0.618 0.000 1.018 746 I CA 0.101 61.179 61.300 -0.370 0.000 1.173 746 I CB 0.207 38.080 38.000 -0.212 0.000 1.326 746 I HN 1.015 nan 8.210 nan 0.000 0.462 747 G N 4.923 113.107 108.800 -1.026 0.000 2.195 747 G HA2 -0.211 3.750 3.960 0.001 0.000 0.246 747 G HA3 -0.211 3.750 3.960 0.001 0.000 0.246 747 G C 0.813 175.285 174.900 -0.714 0.000 0.984 747 G CA -0.035 44.206 45.100 -1.432 0.000 0.633 747 G HN 0.876 nan 8.290 nan 0.000 0.525 748 G N -0.044 108.364 108.800 -0.653 0.000 4.084 748 G HA2 0.485 4.446 3.960 0.001 0.000 0.293 748 G HA3 0.485 4.446 3.960 0.001 0.000 0.293 748 G C 0.069 174.693 174.900 -0.460 0.000 1.303 748 G CA -0.442 44.395 45.100 -0.438 0.000 1.289 748 G HN 0.393 nan 8.290 nan 0.000 0.609 749 Y N 1.510 121.720 120.300 -0.150 0.000 2.903 749 Y HA 0.242 4.793 4.550 0.001 0.000 0.387 749 Y C 0.714 176.612 175.900 -0.004 0.000 1.189 749 Y CA -0.915 57.152 58.100 -0.055 0.000 1.856 749 Y CB -0.388 38.065 38.460 -0.011 0.000 1.917 749 Y HN 0.570 nan 8.280 nan 0.000 0.448 750 N N -1.964 116.769 118.700 0.054 0.000 2.732 750 N HA 0.666 5.406 4.740 0.001 0.000 0.259 750 N C 0.177 175.712 175.510 0.041 0.000 1.402 750 N CA -0.544 52.543 53.050 0.062 0.000 0.829 750 N CB 0.825 39.346 38.487 0.056 0.000 1.495 750 N HN -0.043 nan 8.380 nan 0.000 0.511 751 A N -0.157 122.711 122.820 0.080 0.000 1.850 751 A HA 0.041 4.362 4.320 0.001 0.000 0.212 751 A C 0.785 178.469 177.584 0.166 0.000 1.208 751 A CA 1.768 53.864 52.037 0.099 0.000 0.609 751 A CB -1.024 18.049 19.000 0.122 0.000 0.860 751 A HN 1.019 nan 8.150 nan 0.000 0.448 752 H N -5.039 114.016 119.070 -0.025 0.000 3.345 752 H HA 0.632 5.189 4.556 0.001 0.000 0.215 752 H C 0.665 175.973 175.328 -0.034 0.000 1.368 752 H CA 0.130 56.159 56.048 -0.032 0.000 1.211 752 H CB -0.262 29.483 29.762 -0.027 0.000 2.467 752 H HN 0.262 nan 8.280 nan 0.000 0.530 753 A N 1.213 123.958 122.820 -0.126 0.000 1.986 753 A HA -0.149 4.172 4.320 0.001 0.000 0.220 753 A C 2.534 180.011 177.584 -0.178 0.000 1.171 753 A CA 2.025 53.961 52.037 -0.169 0.000 0.640 753 A CB -0.863 18.090 19.000 -0.077 0.000 0.811 753 A HN 0.784 nan 8.150 nan 0.000 0.451 754 A N -0.123 122.620 122.820 -0.128 0.000 1.972 754 A HA -0.176 4.144 4.320 0.001 0.000 0.219 754 A C 1.925 179.435 177.584 -0.125 0.000 1.169 754 A CA 1.665 53.626 52.037 -0.127 0.000 0.635 754 A CB -0.559 18.390 19.000 -0.084 0.000 0.810 754 A HN 0.549 nan 8.150 nan 0.000 0.446 755 N N -0.021 118.613 118.700 -0.111 0.000 2.084 755 N HA -0.126 4.615 4.740 0.001 0.000 0.190 755 N C 1.461 176.902 175.510 -0.115 0.000 1.030 755 N CA 1.547 54.554 53.050 -0.073 0.000 0.849 755 N CB -0.383 38.126 38.487 0.037 0.000 1.012 755 N HN 0.422 nan 8.380 nan 0.000 0.423 756 I N 0.284 120.736 120.570 -0.198 0.000 2.233 756 I HA -0.138 4.033 4.170 0.001 0.000 0.243 756 I C 2.241 178.285 176.117 -0.122 0.000 1.093 756 I CA 0.529 61.739 61.300 -0.150 0.000 1.380 756 I CB -0.594 37.296 38.000 -0.183 0.000 1.067 756 I HN -0.130 nan 8.210 nan 0.000 0.413 757 V N 0.193 119.995 119.914 -0.187 0.000 2.287 757 V HA -0.327 3.794 4.120 0.001 0.000 0.248 757 V C 2.463 178.355 176.094 -0.337 0.000 1.053 757 V CA 2.515 64.627 62.300 -0.314 0.000 1.027 757 V CB -1.108 30.448 31.823 -0.445 0.000 0.646 757 V HN 0.459 nan 8.190 nan 0.000 0.447 758 T N 0.186 114.604 114.554 -0.227 0.000 2.746 758 T HA -0.131 4.219 4.350 0.001 0.000 0.267 758 T C 2.026 176.726 174.700 -0.001 0.000 1.039 758 T CA 1.571 63.602 62.100 -0.114 0.000 1.142 758 T CB -0.397 68.424 68.868 -0.079 0.000 0.866 758 T HN 0.573 nan 8.240 nan 0.000 0.444 759 A N 1.008 123.824 122.820 -0.007 0.000 1.898 759 A HA 0.044 4.364 4.320 0.001 0.000 0.216 759 A C 2.262 179.881 177.584 0.059 0.000 1.181 759 A CA 1.053 53.105 52.037 0.025 0.000 0.620 759 A CB -0.677 18.329 19.000 0.010 0.000 0.819 759 A HN 0.520 nan 8.150 nan 0.000 0.442 760 I N -2.001 118.616 120.570 0.078 0.000 2.353 760 I HA -0.212 3.959 4.170 0.001 0.000 0.248 760 I C 2.294 178.530 176.117 0.199 0.000 1.119 760 I CA 1.039 62.410 61.300 0.119 0.000 1.417 760 I CB -0.318 37.756 38.000 0.122 0.000 1.078 760 I HN 0.318 nan 8.210 nan 0.000 0.421 761 Y N 0.783 121.072 120.300 -0.018 0.000 2.200 761 Y HA -0.134 4.416 4.550 0.001 0.000 0.290 761 Y C 2.397 178.294 175.900 -0.006 0.000 1.137 761 Y CA 1.073 59.165 58.100 -0.013 0.000 1.163 761 Y CB -0.552 37.902 38.460 -0.011 0.000 0.988 761 Y HN 0.062 nan 8.280 nan 0.000 0.518 762 I N -0.776 119.890 120.570 0.160 0.000 2.315 762 I HA -0.276 3.894 4.170 0.001 0.000 0.248 762 I C 2.472 178.623 176.117 0.055 0.000 1.117 762 I CA 1.194 62.547 61.300 0.088 0.000 1.404 762 I CB -0.505 37.537 38.000 0.070 0.000 1.071 762 I HN 0.115 nan 8.210 nan 0.000 0.419 763 A N -0.689 122.164 122.820 0.054 0.000 1.968 763 A HA -0.150 4.171 4.320 0.001 0.000 0.217 763 A C 1.953 179.547 177.584 0.015 0.000 1.169 763 A CA 1.188 53.245 52.037 0.034 0.000 0.638 763 A CB -0.704 18.317 19.000 0.034 0.000 0.812 763 A HN 0.560 nan 8.150 nan 0.000 0.446 764 C N -0.715 118.587 119.300 0.004 0.000 2.668 764 C HA 0.525 4.985 4.460 0.001 0.000 0.301 764 C C 1.671 176.625 174.990 -0.059 0.000 1.351 764 C CA -0.240 58.760 59.018 -0.031 0.000 1.757 764 C CB -1.103 26.608 27.740 -0.049 0.000 2.179 764 C HN 1.021 nan 8.230 nan 0.000 0.586 765 G N 1.524 110.302 108.800 -0.036 0.000 2.198 765 G HA2 -0.191 3.769 3.960 0.001 0.000 0.260 765 G HA3 -0.191 3.769 3.960 0.001 0.000 0.260 765 G C 0.018 174.873 174.900 -0.075 0.000 1.025 765 G CA 0.130 45.207 45.100 -0.039 0.000 0.769 765 G HN 0.530 nan 8.290 nan 0.000 0.507 766 Q N -0.002 119.726 119.800 -0.120 0.000 2.237 766 Q HA 0.350 4.691 4.340 0.001 0.000 0.219 766 Q C -0.035 175.931 176.000 -0.056 0.000 0.999 766 Q CA -0.628 55.047 55.803 -0.213 0.000 0.959 766 Q CB 0.577 28.929 28.738 -0.643 0.000 1.173 766 Q HN 0.308 nan 8.270 nan 0.000 0.527 767 D N 0.276 120.659 120.400 -0.028 0.000 2.374 767 D HA 0.214 4.854 4.640 0.001 0.000 0.240 767 D C 0.345 176.760 176.300 0.191 0.000 1.229 767 D CA -0.044 53.997 54.000 0.068 0.000 0.895 767 D CB 0.836 41.668 40.800 0.053 0.000 1.046 767 D HN 0.533 nan 8.370 nan 0.000 0.498 768 A N 3.743 126.662 122.820 0.166 0.000 2.070 768 A HA -0.060 4.260 4.320 0.001 0.000 0.220 768 A C 2.058 179.703 177.584 0.102 0.000 1.159 768 A CA 1.484 53.624 52.037 0.172 0.000 0.656 768 A CB -0.152 18.912 19.000 0.107 0.000 0.800 768 A HN 0.602 nan 8.150 nan 0.000 0.453 769 A N -0.708 122.163 122.820 0.084 0.000 2.067 769 A HA -0.148 4.173 4.320 0.001 0.000 0.219 769 A C 1.909 179.528 177.584 0.058 0.000 1.158 769 A CA 1.297 53.367 52.037 0.055 0.000 0.661 769 A CB -0.404 18.624 19.000 0.047 0.000 0.801 769 A HN 0.643 nan 8.150 nan 0.000 0.452 770 Q N -0.294 119.567 119.800 0.102 0.000 2.482 770 Q HA -0.103 4.237 4.340 0.001 0.000 0.209 770 Q C 1.395 177.431 176.000 0.060 0.000 0.961 770 Q CA 0.729 56.598 55.803 0.111 0.000 0.945 770 Q CB -0.342 28.500 28.738 0.173 0.000 1.012 770 Q HN 0.996 nan 8.270 nan 0.000 0.515 771 N N -1.227 117.458 118.700 -0.025 0.000 2.443 771 N HA -0.145 4.596 4.740 0.001 0.000 0.184 771 N C 1.381 176.838 175.510 -0.089 0.000 1.037 771 N CA 0.708 53.662 53.050 -0.161 0.000 0.896 771 N CB -0.050 38.320 38.487 -0.195 0.000 0.959 771 N HN -0.071 nan 8.380 nan 0.000 0.442 772 V N 0.398 120.290 119.914 -0.036 0.000 2.231 772 V HA -0.197 3.924 4.120 0.001 0.000 0.248 772 V C 2.488 178.570 176.094 -0.019 0.000 1.054 772 V CA 2.265 64.550 62.300 -0.026 0.000 1.015 772 V CB -1.171 30.648 31.823 -0.007 0.000 0.638 772 V HN 0.700 nan 8.190 nan 0.000 0.444 773 G N -1.814 106.990 108.800 0.006 0.000 2.545 773 G HA2 -0.100 3.860 3.960 0.001 0.000 0.212 773 G HA3 -0.100 3.860 3.960 0.001 0.000 0.212 773 G C 1.740 176.664 174.900 0.039 0.000 1.144 773 G CA 0.755 45.873 45.100 0.031 0.000 0.813 773 G HN 0.483 nan 8.290 nan 0.000 0.531 774 S N 1.216 116.926 115.700 0.015 0.000 2.419 774 S HA -0.068 4.402 4.470 0.001 0.000 0.233 774 S C 2.471 177.046 174.600 -0.042 0.000 1.016 774 S CA 1.173 59.375 58.200 0.004 0.000 0.974 774 S CB -0.074 63.114 63.200 -0.021 0.000 0.786 774 S HN 0.313 nan 8.310 nan 0.000 0.492 775 S N 1.795 117.451 115.700 -0.073 0.000 2.561 775 S HA 0.099 4.569 4.470 0.001 0.000 0.225 775 S C 0.452 175.051 174.600 -0.003 0.000 0.977 775 S CA -0.117 58.039 58.200 -0.073 0.000 0.926 775 S CB -0.266 62.874 63.200 -0.100 0.000 0.769 775 S HN 0.442 nan 8.310 nan 0.000 0.533 776 N N 1.786 120.520 118.700 0.057 0.000 2.294 776 N HA 0.056 4.796 4.740 0.001 0.000 0.263 776 N C -0.563 175.113 175.510 0.276 0.000 1.281 776 N CA 0.429 53.580 53.050 0.167 0.000 0.846 776 N CB 0.234 38.928 38.487 0.346 0.000 1.061 776 N HN 0.269 nan 8.380 nan 0.000 0.478 777 C N 3.864 123.339 119.300 0.292 0.000 3.113 777 C HA 0.535 4.996 4.460 0.001 0.000 0.376 777 C C -0.837 174.359 174.990 0.343 0.000 1.077 777 C CA -0.994 58.197 59.018 0.287 0.000 1.253 777 C CB 0.375 28.188 27.740 0.121 0.000 1.637 777 C HN 0.757 nan 8.230 nan 0.000 0.535 778 I N 5.160 125.963 120.570 0.388 0.000 2.389 778 I HA 0.536 4.706 4.170 0.001 0.000 0.288 778 I C -0.107 176.113 176.117 0.172 0.000 0.999 778 I CA 0.367 61.860 61.300 0.322 0.000 1.129 778 I CB 1.738 39.954 38.000 0.360 0.000 1.288 778 I HN 0.752 nan 8.210 nan 0.000 0.444 779 T N 8.234 122.871 114.554 0.140 0.000 2.767 779 T HA 0.543 4.894 4.350 0.001 0.000 0.284 779 T C -0.290 174.455 174.700 0.076 0.000 0.973 779 T CA -0.341 61.809 62.100 0.084 0.000 0.996 779 T CB 0.773 69.683 68.868 0.071 0.000 0.927 779 T HN 0.359 nan 8.240 nan 0.000 0.456 780 L N 3.667 124.926 121.223 0.059 0.000 2.342 780 L HA 0.719 5.059 4.340 0.001 0.000 0.271 780 L C -0.313 176.601 176.870 0.073 0.000 1.008 780 L CA -0.888 53.997 54.840 0.076 0.000 0.818 780 L CB 1.915 44.036 42.059 0.103 0.000 1.296 780 L HN 0.425 nan 8.230 nan 0.000 0.427 781 M N 2.655 122.312 119.600 0.095 0.000 2.378 781 M HA 0.435 4.916 4.480 0.001 0.000 0.289 781 M C -1.355 175.021 176.300 0.127 0.000 1.136 781 M CA -0.466 54.895 55.300 0.101 0.000 0.917 781 M CB 3.082 35.715 32.600 0.054 0.000 1.669 781 M HN 0.679 nan 8.290 nan 0.000 0.461 782 E N 1.380 121.683 120.200 0.172 0.000 2.445 782 E HA 0.813 5.164 4.350 0.001 0.000 0.279 782 E C -1.432 175.233 176.600 0.108 0.000 1.018 782 E CA -1.266 55.203 56.400 0.115 0.000 0.816 782 E CB 1.603 31.352 29.700 0.082 0.000 1.356 782 E HN 0.655 nan 8.360 nan 0.000 0.462 783 A N 0.906 123.761 122.820 0.058 0.000 2.407 783 A HA 0.585 4.906 4.320 0.001 0.000 0.248 783 A C -0.118 177.489 177.584 0.038 0.000 1.082 783 A CA 0.061 52.125 52.037 0.046 0.000 0.785 783 A CB 0.978 19.993 19.000 0.025 0.000 1.020 783 A HN 0.438 nan 8.150 nan 0.000 0.489 784 S N -0.859 114.867 115.700 0.043 0.000 2.625 784 S HA 0.781 5.251 4.470 0.001 0.000 0.271 784 S C -0.084 174.532 174.600 0.027 0.000 1.161 784 S CA 0.723 58.942 58.200 0.032 0.000 0.820 784 S CB 1.237 64.483 63.200 0.076 0.000 1.137 784 S HN 2.769 nan 8.310 nan 0.000 0.470 785 G N 2.264 111.075 108.800 0.017 0.000 2.698 785 G HA2 -0.110 3.851 3.960 0.001 0.000 0.225 785 G HA3 -0.110 3.851 3.960 0.001 0.000 0.225 785 G C -2.142 172.762 174.900 0.007 0.000 1.345 785 G CA -0.069 45.040 45.100 0.015 0.000 0.871 785 G HN 0.594 nan 8.290 nan 0.000 0.540 786 P HA 0.022 nan 4.420 nan 0.000 0.218 786 P C 1.547 178.849 177.300 0.004 0.000 1.152 786 P CA 2.581 65.683 63.100 0.004 0.000 0.826 786 P CB -0.140 31.563 31.700 0.005 0.000 0.790 787 T N -5.078 109.480 114.554 0.006 0.000 3.145 787 T HA 0.212 4.562 4.350 0.001 0.000 0.255 787 T C 0.545 175.250 174.700 0.007 0.000 1.039 787 T CA -0.288 61.816 62.100 0.006 0.000 0.928 787 T CB -1.266 67.606 68.868 0.007 0.000 1.029 787 T HN 0.036 nan 8.240 nan 0.000 0.554 788 N N 1.104 119.809 118.700 0.008 0.000 2.725 788 N HA -0.168 4.572 4.740 0.001 0.000 0.249 788 N C 0.481 176.000 175.510 0.015 0.000 1.103 788 N CA 0.973 54.030 53.050 0.010 0.000 0.707 788 N CB -0.635 37.856 38.487 0.006 0.000 1.043 788 N HN 0.660 nan 8.380 nan 0.000 0.553 789 E N -0.733 119.477 120.200 0.017 0.000 2.490 789 E HA 0.040 4.391 4.350 0.001 0.000 0.209 789 E C -0.485 176.129 176.600 0.024 0.000 0.971 789 E CA -0.100 56.310 56.400 0.018 0.000 0.988 789 E CB 0.423 30.132 29.700 0.014 0.000 1.029 789 E HN 0.344 nan 8.360 nan 0.000 0.496 790 D N 0.881 121.299 120.400 0.031 0.000 2.313 790 D HA 0.152 4.792 4.640 0.001 0.000 0.247 790 D C -0.471 175.862 176.300 0.056 0.000 1.094 790 D CA -0.324 53.700 54.000 0.040 0.000 0.925 790 D CB 1.645 42.471 40.800 0.044 0.000 1.188 790 D HN -0.058 nan 8.370 nan 0.000 0.430 791 L N 2.668 123.926 121.223 0.057 0.000 2.283 791 L HA 0.226 4.567 4.340 0.001 0.000 0.281 791 L C -1.263 175.660 176.870 0.089 0.000 1.033 791 L CA -0.811 54.069 54.840 0.066 0.000 0.848 791 L CB 0.381 42.459 42.059 0.032 0.000 1.226 791 L HN 0.239 nan 8.230 nan 0.000 0.429 792 Y N 5.700 126.004 120.300 0.008 0.000 2.402 792 Y HA 0.470 5.020 4.550 0.001 0.000 0.333 792 Y C -0.465 175.442 175.900 0.011 0.000 1.076 792 Y CA 0.045 58.150 58.100 0.009 0.000 1.299 792 Y CB 0.725 39.189 38.460 0.006 0.000 1.197 792 Y HN 0.667 nan 8.280 nan 0.000 0.517 793 I N 5.818 126.047 120.570 -0.570 0.000 2.689 793 I HA 0.618 4.788 4.170 0.001 0.000 0.299 793 I C -1.361 174.382 176.117 -0.623 0.000 1.059 793 I CA -0.441 60.609 61.300 -0.417 0.000 1.055 793 I CB 1.736 39.624 38.000 -0.187 0.000 1.243 793 I HN 0.746 nan 8.210 nan 0.000 0.425 794 S N 5.583 121.095 115.700 -0.314 0.000 2.536 794 S HA 0.639 5.109 4.470 0.001 0.000 0.271 794 S C -1.360 173.206 174.600 -0.057 0.000 1.134 794 S CA -0.688 57.398 58.200 -0.189 0.000 0.897 794 S CB 1.280 64.429 63.200 -0.085 0.000 1.094 794 S HN 0.693 nan 8.310 nan 0.000 0.473 795 C N 2.397 121.675 119.300 -0.037 0.000 2.408 795 C HA 0.852 5.312 4.460 0.001 0.000 0.321 795 C C -0.018 174.979 174.990 0.012 0.000 1.245 795 C CA -0.338 58.683 59.018 0.005 0.000 1.523 795 C CB 1.137 28.876 27.740 -0.002 0.000 2.178 795 C HN 0.960 nan 8.230 nan 0.000 0.488 796 T N 4.660 119.237 114.554 0.038 0.000 2.809 796 T HA 0.538 4.888 4.350 0.001 0.000 0.284 796 T C -0.450 174.273 174.700 0.038 0.000 0.992 796 T CA -0.211 61.896 62.100 0.010 0.000 0.957 796 T CB 0.736 69.590 68.868 -0.023 0.000 0.942 796 T HN 0.568 nan 8.240 nan 0.000 0.439 797 M N 5.244 124.852 119.600 0.013 0.000 1.999 797 M HA 0.269 4.750 4.480 0.001 0.000 0.299 797 M C -1.952 174.347 176.300 -0.001 0.000 0.900 797 M CA -2.050 53.280 55.300 0.051 0.000 0.904 797 M CB 2.559 35.187 32.600 0.047 0.000 1.477 797 M HN 0.253 nan 8.290 nan 0.000 0.403 798 P HA 0.004 nan 4.420 nan 0.000 0.241 798 P C 0.221 177.504 177.300 -0.028 0.000 1.191 798 P CA 0.715 63.752 63.100 -0.104 0.000 0.771 798 P CB 0.218 31.753 31.700 -0.274 0.000 0.929 799 S N -1.293 114.428 115.700 0.036 0.000 2.694 799 S HA 0.320 4.791 4.470 0.001 0.000 0.232 799 S C -0.060 174.581 174.600 0.068 0.000 1.017 799 S CA -0.637 57.594 58.200 0.051 0.000 1.139 799 S CB -1.221 62.026 63.200 0.078 0.000 1.247 799 S HN -0.102 nan 8.310 nan 0.000 0.452 800 I N 2.496 123.104 120.570 0.065 0.000 2.494 800 I HA 0.152 4.322 4.170 0.001 0.000 0.289 800 I C 0.108 176.289 176.117 0.108 0.000 1.106 800 I CA 0.265 61.627 61.300 0.103 0.000 1.369 800 I CB 0.371 38.425 38.000 0.090 0.000 1.410 800 I HN 0.380 nan 8.210 nan 0.000 0.523 801 E N 7.625 127.919 120.200 0.156 0.000 2.081 801 E HA 0.648 4.998 4.350 0.001 0.000 0.281 801 E C -0.680 175.956 176.600 0.061 0.000 0.986 801 E CA -0.232 56.232 56.400 0.106 0.000 0.796 801 E CB 1.743 31.511 29.700 0.112 0.000 1.085 801 E HN 0.463 nan 8.360 nan 0.000 0.398 802 I N 1.619 122.172 120.570 -0.029 0.000 2.908 802 I HA 0.669 4.840 4.170 0.001 0.000 0.300 802 I C -0.993 175.052 176.117 -0.120 0.000 1.385 802 I CA -0.422 60.791 61.300 -0.146 0.000 1.004 802 I CB 2.088 40.013 38.000 -0.124 0.000 1.309 802 I HN 0.586 nan 8.210 nan 0.000 0.449 803 G N 1.089 109.794 108.800 -0.157 0.000 2.646 803 G HA2 0.462 4.423 3.960 0.001 0.000 0.291 803 G HA3 0.462 4.423 3.960 0.001 0.000 0.291 803 G C -0.411 174.413 174.900 -0.125 0.000 1.445 803 G CA 0.239 45.265 45.100 -0.123 0.000 0.814 803 G HN 0.610 nan 8.290 nan 0.000 0.495 804 T N -2.802 111.690 114.554 -0.104 0.000 3.043 804 T HA 0.469 4.820 4.350 0.001 0.000 0.272 804 T C 0.109 174.761 174.700 -0.079 0.000 0.990 804 T CA 0.023 62.070 62.100 -0.088 0.000 0.897 804 T CB 0.378 69.202 68.868 -0.072 0.000 1.111 804 T HN 0.539 nan 8.240 nan 0.000 0.529 805 V N 0.942 120.802 119.914 -0.089 0.000 2.823 805 V HA 0.837 4.957 4.120 0.001 0.000 0.312 805 V C 0.728 176.777 176.094 -0.074 0.000 1.072 805 V CA 0.096 62.348 62.300 -0.080 0.000 0.937 805 V CB 0.975 32.740 31.823 -0.098 0.000 1.013 805 V HN 0.894 nan 8.190 nan 0.000 0.430 806 G N 2.309 111.076 108.800 -0.055 0.000 2.746 806 G HA2 0.421 4.382 3.960 0.001 0.000 0.685 806 G HA3 0.421 4.382 3.960 0.001 0.000 0.685 806 G C 0.515 175.392 174.900 -0.038 0.000 1.350 806 G CA -0.204 44.870 45.100 -0.043 0.000 0.837 806 G HN 2.348 nan 8.290 nan 0.000 0.564 807 G N -0.292 108.494 108.800 -0.024 0.000 2.611 807 G HA2 0.148 4.109 3.960 0.001 0.000 0.301 807 G HA3 0.148 4.109 3.960 0.001 0.000 0.301 807 G C 1.968 176.860 174.900 -0.013 0.000 1.233 807 G CA 2.031 47.121 45.100 -0.016 0.000 0.993 807 G HN 2.522 nan 8.290 nan 0.000 0.553 808 G N -0.579 108.212 108.800 -0.015 0.000 2.509 808 G HA2 0.172 4.132 3.960 0.001 0.000 0.218 808 G HA3 0.172 4.132 3.960 0.001 0.000 0.218 808 G C 1.866 176.753 174.900 -0.021 0.000 1.124 808 G CA 2.269 47.364 45.100 -0.008 0.000 0.776 808 G HN 1.938 nan 8.290 nan 0.000 0.547 809 T N -1.788 112.742 114.554 -0.039 0.000 3.113 809 T HA -0.001 4.350 4.350 0.001 0.000 0.263 809 T C 1.850 176.527 174.700 -0.038 0.000 1.143 809 T CA 0.768 62.842 62.100 -0.045 0.000 1.090 809 T CB -0.207 68.624 68.868 -0.061 0.000 0.922 809 T HN 0.131 nan 8.240 nan 0.000 0.521 810 N N 0.859 119.541 118.700 -0.031 0.000 2.446 810 N HA 0.172 4.913 4.740 0.001 0.000 0.179 810 N C 0.352 175.839 175.510 -0.039 0.000 1.054 810 N CA 0.221 53.252 53.050 -0.031 0.000 0.905 810 N CB -0.089 38.384 38.487 -0.024 0.000 0.973 810 N HN 0.516 nan 8.380 nan 0.000 0.448 811 L N 1.099 122.302 121.223 -0.034 0.000 2.371 811 L HA 0.200 4.541 4.340 0.001 0.000 0.272 811 L C 1.791 178.626 176.870 -0.058 0.000 1.124 811 L CA -0.393 54.417 54.840 -0.049 0.000 0.816 811 L CB 1.139 43.191 42.059 -0.011 0.000 1.129 811 L HN -0.092 nan 8.230 nan 0.000 0.448 812 L N 2.486 123.654 121.223 -0.092 0.000 2.056 812 L HA -0.098 4.243 4.340 0.001 0.000 0.207 812 L C -0.406 176.427 176.870 -0.062 0.000 1.078 812 L CA 1.251 56.041 54.840 -0.083 0.000 0.749 812 L CB -1.419 40.573 42.059 -0.112 0.000 0.901 812 L HN 0.586 nan 8.230 nan 0.000 0.433 813 P HA -0.189 nan 4.420 nan 0.000 0.215 813 P C 1.319 178.609 177.300 -0.018 0.000 1.153 813 P CA 1.170 64.250 63.100 -0.033 0.000 0.853 813 P CB -0.082 31.609 31.700 -0.015 0.000 0.788 814 Q N -0.536 119.256 119.800 -0.014 0.000 2.331 814 Q HA -0.060 4.280 4.340 0.001 0.000 0.203 814 Q C 1.914 177.901 176.000 -0.020 0.000 0.944 814 Q CA 0.999 56.794 55.803 -0.012 0.000 0.892 814 Q CB -0.853 27.880 28.738 -0.010 0.000 0.983 814 Q HN 0.432 nan 8.270 nan 0.000 0.482 815 Q N 0.665 120.449 119.800 -0.027 0.000 2.224 815 Q HA 0.015 4.356 4.340 0.001 0.000 0.203 815 Q C 2.024 178.013 176.000 -0.019 0.000 0.970 815 Q CA 1.173 56.959 55.803 -0.027 0.000 0.865 815 Q CB -0.071 28.648 28.738 -0.032 0.000 0.922 815 Q HN 0.509 nan 8.270 nan 0.000 0.445 816 A N 0.020 122.829 122.820 -0.018 0.000 1.898 816 A HA -0.180 4.140 4.320 0.001 0.000 0.216 816 A C 2.229 179.812 177.584 -0.001 0.000 1.181 816 A CA 1.164 53.194 52.037 -0.011 0.000 0.620 816 A CB -0.765 18.227 19.000 -0.014 0.000 0.819 816 A HN 0.471 nan 8.150 nan 0.000 0.442 817 C N -0.863 118.436 119.300 -0.001 0.000 2.457 817 C HA 0.041 4.502 4.460 0.001 0.000 0.278 817 C C 2.605 177.599 174.990 0.007 0.000 1.309 817 C CA 0.802 59.824 59.018 0.007 0.000 1.735 817 C CB -1.444 26.300 27.740 0.006 0.000 1.992 817 C HN 0.619 nan 8.230 nan 0.000 0.493 818 L N 0.185 121.405 121.223 -0.005 0.000 2.093 818 L HA -0.198 4.143 4.340 0.001 0.000 0.208 818 L C 2.729 179.606 176.870 0.010 0.000 1.085 818 L CA 1.439 56.275 54.840 -0.007 0.000 0.755 818 L CB -0.669 41.377 42.059 -0.023 0.000 0.904 818 L HN 0.432 nan 8.230 nan 0.000 0.435 819 Q N -0.691 119.115 119.800 0.009 0.000 2.230 819 Q HA -0.142 4.198 4.340 0.001 0.000 0.202 819 Q C 2.329 178.348 176.000 0.031 0.000 0.963 819 Q CA 1.088 56.900 55.803 0.016 0.000 0.866 819 Q CB -0.015 28.726 28.738 0.005 0.000 0.931 819 Q HN 0.559 nan 8.270 nan 0.000 0.452 820 M N 0.057 119.678 119.600 0.035 0.000 2.080 820 M HA -0.193 4.288 4.480 0.001 0.000 0.260 820 M C 1.785 178.142 176.300 0.095 0.000 1.068 820 M CA 1.489 56.819 55.300 0.052 0.000 1.109 820 M CB -0.206 32.424 32.600 0.049 0.000 1.342 820 M HN 0.220 nan 8.290 nan 0.000 0.405 821 L N -0.736 120.553 121.223 0.110 0.000 2.554 821 L HA 0.155 4.495 4.340 0.001 0.000 0.226 821 L C 1.223 178.219 176.870 0.210 0.000 1.137 821 L CA 0.201 55.160 54.840 0.200 0.000 0.863 821 L CB -0.572 41.536 42.059 0.082 0.000 0.985 821 L HN 0.619 nan 8.230 nan 0.000 0.451 822 G N 0.893 109.762 108.800 0.115 0.000 2.198 822 G HA2 -0.250 3.711 3.960 0.001 0.000 0.257 822 G HA3 -0.250 3.711 3.960 0.001 0.000 0.257 822 G C 0.551 175.494 174.900 0.072 0.000 1.042 822 G CA 0.392 45.546 45.100 0.090 0.000 0.791 822 G HN 0.375 nan 8.290 nan 0.000 0.502 823 V N -3.600 116.340 119.914 0.043 0.000 3.330 823 V HA 0.470 4.590 4.120 0.001 0.000 0.309 823 V C 0.722 176.811 176.094 -0.008 0.000 1.481 823 V CA 0.421 62.729 62.300 0.014 0.000 1.068 823 V CB 0.844 32.662 31.823 -0.008 0.000 0.935 823 V HN 0.417 nan 8.190 nan 0.000 0.453 824 Q N 2.152 121.950 119.800 -0.004 0.000 2.300 824 Q HA 0.452 4.792 4.340 0.001 0.000 0.280 824 Q C 0.742 176.730 176.000 -0.019 0.000 1.033 824 Q CA 1.932 57.726 55.803 -0.016 0.000 0.903 824 Q CB 0.845 29.576 28.738 -0.012 0.000 1.195 824 Q HN 1.178 nan 8.270 nan 0.000 0.386 825 G N 2.549 111.331 108.800 -0.031 0.000 2.741 825 G HA2 -0.153 3.808 3.960 0.001 0.000 0.222 825 G HA3 -0.153 3.808 3.960 0.001 0.000 0.222 825 G C -0.818 174.059 174.900 -0.037 0.000 1.364 825 G CA -0.312 44.768 45.100 -0.032 0.000 0.866 825 G HN 1.018 nan 8.290 nan 0.000 0.555 826 A N -1.131 121.668 122.820 -0.034 0.000 2.328 826 A HA 0.557 4.878 4.320 0.001 0.000 0.284 826 A C 0.698 178.279 177.584 -0.004 0.000 1.160 826 A CA 0.619 52.634 52.037 -0.037 0.000 0.818 826 A CB 0.834 19.811 19.000 -0.038 0.000 1.087 826 A HN 2.218 nan 8.150 nan 0.000 0.504 827 C N 4.452 123.752 119.300 -0.000 0.000 2.442 827 C HA 0.246 4.707 4.460 0.001 0.000 0.362 827 C C 1.577 176.595 174.990 0.047 0.000 1.242 827 C CA -0.490 58.541 59.018 0.021 0.000 1.741 827 C CB -1.083 26.668 27.740 0.020 0.000 2.378 827 C HN 0.945 nan 8.230 nan 0.000 0.549 828 K N 2.507 122.937 120.400 0.050 0.000 2.103 828 K HA -0.071 4.249 4.320 0.001 0.000 0.204 828 K C 1.318 177.957 176.600 0.064 0.000 1.052 828 K CA 1.481 57.808 56.287 0.068 0.000 0.945 828 K CB 0.083 32.614 32.500 0.051 0.000 0.722 828 K HN 0.751 nan 8.250 nan 0.000 0.443 829 D N 0.522 120.951 120.400 0.048 0.000 2.194 829 D HA -0.087 4.553 4.640 0.001 0.000 0.204 829 D C 0.481 176.809 176.300 0.046 0.000 0.964 829 D CA 0.915 54.940 54.000 0.041 0.000 0.846 829 D CB 0.042 40.860 40.800 0.031 0.000 0.962 829 D HN 0.034 nan 8.370 nan 0.000 0.490 830 N N 0.429 119.159 118.700 0.051 0.000 2.727 830 N HA 0.188 4.929 4.740 0.001 0.000 0.252 830 N C -2.922 172.626 175.510 0.064 0.000 1.283 830 N CA -1.762 51.320 53.050 0.053 0.000 0.782 830 N CB 1.265 39.776 38.487 0.039 0.000 1.199 830 N HN -0.283 nan 8.380 nan 0.000 0.520 831 P HA 0.189 nan 4.420 nan 0.000 0.260 831 P C 0.767 178.105 177.300 0.065 0.000 1.185 831 P CA 0.819 63.992 63.100 0.123 0.000 0.763 831 P CB 0.493 32.367 31.700 0.288 0.000 0.776 832 G N 3.090 111.891 108.800 0.002 0.000 2.179 832 G HA2 -0.252 3.708 3.960 0.001 0.000 0.220 832 G HA3 -0.252 3.708 3.960 0.001 0.000 0.220 832 G C 1.077 175.971 174.900 -0.009 0.000 0.990 832 G CA 0.341 45.431 45.100 -0.017 0.000 0.646 832 G HN 0.508 nan 8.290 nan 0.000 0.517 833 E N 1.177 121.380 120.200 0.004 0.000 2.107 833 E HA -0.007 4.343 4.350 0.001 0.000 0.191 833 E C 2.218 178.818 176.600 -0.000 0.000 0.982 833 E CA 1.808 58.214 56.400 0.009 0.000 0.809 833 E CB -0.285 29.428 29.700 0.021 0.000 0.756 833 E HN 0.446 nan 8.360 nan 0.000 0.459 834 N N 0.137 118.831 118.700 -0.009 0.000 2.188 834 N HA -0.068 4.672 4.740 0.001 0.000 0.184 834 N C 1.484 176.971 175.510 -0.037 0.000 1.018 834 N CA 1.490 54.530 53.050 -0.017 0.000 0.858 834 N CB -0.499 37.975 38.487 -0.021 0.000 0.989 834 N HN 0.291 nan 8.380 nan 0.000 0.426 835 A N 1.050 123.842 122.820 -0.048 0.000 1.929 835 A HA -0.032 4.289 4.320 0.001 0.000 0.216 835 A C 2.234 179.790 177.584 -0.047 0.000 1.176 835 A CA 0.882 52.883 52.037 -0.059 0.000 0.628 835 A CB -0.292 18.668 19.000 -0.067 0.000 0.816 835 A HN 0.175 nan 8.150 nan 0.000 0.444 836 R N -1.058 119.423 120.500 -0.032 0.000 2.081 836 R HA -0.178 4.163 4.340 0.001 0.000 0.235 836 R C 2.488 178.767 176.300 -0.035 0.000 1.131 836 R CA 1.716 57.801 56.100 -0.024 0.000 0.960 836 R CB -0.230 30.065 30.300 -0.009 0.000 0.856 836 R HN 0.607 nan 8.270 nan 0.000 0.436 837 Q N 0.813 120.591 119.800 -0.036 0.000 2.119 837 Q HA -0.132 4.209 4.340 0.001 0.000 0.201 837 Q C 1.836 177.759 176.000 -0.128 0.000 0.972 837 Q CA 1.276 57.044 55.803 -0.059 0.000 0.847 837 Q CB -0.224 28.505 28.738 -0.015 0.000 0.903 837 Q HN 0.212 nan 8.270 nan 0.000 0.433 838 L N 0.027 121.187 121.223 -0.105 0.000 2.093 838 L HA 0.044 4.384 4.340 0.001 0.000 0.208 838 L C 2.030 178.843 176.870 -0.095 0.000 1.085 838 L CA 2.090 56.858 54.840 -0.121 0.000 0.755 838 L CB -1.098 40.903 42.059 -0.097 0.000 0.904 838 L HN 0.252 nan 8.230 nan 0.000 0.435 839 A N -0.568 122.214 122.820 -0.063 0.000 1.930 839 A HA -0.180 4.141 4.320 0.001 0.000 0.217 839 A C 2.402 179.958 177.584 -0.047 0.000 1.175 839 A CA 1.484 53.504 52.037 -0.029 0.000 0.627 839 A CB -0.472 18.519 19.000 -0.015 0.000 0.815 839 A HN 0.473 nan 8.150 nan 0.000 0.443 840 R N -0.707 119.748 120.500 -0.076 0.000 2.092 840 R HA -0.010 4.330 4.340 0.001 0.000 0.231 840 R C 1.934 178.152 176.300 -0.137 0.000 1.119 840 R CA 1.455 57.505 56.100 -0.085 0.000 0.970 840 R CB -0.464 29.792 30.300 -0.074 0.000 0.864 840 R HN 0.566 nan 8.270 nan 0.000 0.440 841 I N 0.247 120.680 120.570 -0.229 0.000 2.315 841 I HA -0.233 3.938 4.170 0.001 0.000 0.248 841 I C 2.273 178.300 176.117 -0.149 0.000 1.117 841 I CA 0.956 62.073 61.300 -0.304 0.000 1.404 841 I CB -0.146 37.575 38.000 -0.465 0.000 1.071 841 I HN -0.066 nan 8.210 nan 0.000 0.419 842 V N -0.112 119.750 119.914 -0.086 0.000 2.295 842 V HA -0.354 3.767 4.120 0.001 0.000 0.246 842 V C 2.548 178.620 176.094 -0.037 0.000 1.049 842 V CA 1.991 64.276 62.300 -0.025 0.000 1.024 842 V CB -0.511 31.344 31.823 0.053 0.000 0.648 842 V HN 0.642 nan 8.190 nan 0.000 0.447 843 C N 0.773 120.051 119.300 -0.037 0.000 2.440 843 C HA -0.029 4.431 4.460 0.001 0.000 0.278 843 C C 2.901 177.868 174.990 -0.039 0.000 1.295 843 C CA 0.896 59.895 59.018 -0.032 0.000 1.738 843 C CB -1.502 26.224 27.740 -0.024 0.000 1.987 843 C HN 0.649 nan 8.230 nan 0.000 0.492 844 G N -0.725 108.046 108.800 -0.048 0.000 2.421 844 G HA2 -0.098 3.862 3.960 0.001 0.000 0.217 844 G HA3 -0.098 3.862 3.960 0.001 0.000 0.217 844 G C 1.767 176.649 174.900 -0.031 0.000 1.143 844 G CA 1.486 46.564 45.100 -0.036 0.000 0.784 844 G HN 0.536 nan 8.290 nan 0.000 0.541 845 T N 0.813 115.342 114.554 -0.041 0.000 2.857 845 T HA -0.044 4.307 4.350 0.001 0.000 0.266 845 T C 2.538 177.208 174.700 -0.050 0.000 1.048 845 T CA 0.877 62.957 62.100 -0.034 0.000 1.139 845 T CB -0.120 68.726 68.868 -0.036 0.000 0.874 845 T HN 0.042 nan 8.240 nan 0.000 0.455 846 V N 1.871 121.746 119.914 -0.065 0.000 2.332 846 V HA -0.218 3.903 4.120 0.001 0.000 0.248 846 V C 2.459 178.516 176.094 -0.062 0.000 1.055 846 V CA 1.849 64.094 62.300 -0.091 0.000 1.038 846 V CB -0.571 31.205 31.823 -0.078 0.000 0.651 846 V HN 0.487 nan 8.190 nan 0.000 0.450 847 M N -0.294 119.282 119.600 -0.039 0.000 2.159 847 M HA -0.162 4.319 4.480 0.001 0.000 0.263 847 M C 2.113 178.404 176.300 -0.015 0.000 1.063 847 M CA 2.109 57.392 55.300 -0.029 0.000 1.110 847 M CB -0.252 32.324 32.600 -0.039 0.000 1.374 847 M HN 0.362 nan 8.290 nan 0.000 0.411 848 A N -0.104 122.709 122.820 -0.011 0.000 1.933 848 A HA -0.034 4.287 4.320 0.001 0.000 0.218 848 A C 2.234 179.835 177.584 0.029 0.000 1.175 848 A CA 1.739 53.780 52.037 0.007 0.000 0.628 848 A CB -1.501 17.506 19.000 0.010 0.000 0.814 848 A HN 0.621 nan 8.150 nan 0.000 0.444 849 G N -0.706 108.105 108.800 0.017 0.000 2.421 849 G HA2 -0.122 3.838 3.960 0.001 0.000 0.217 849 G HA3 -0.122 3.838 3.960 0.001 0.000 0.217 849 G C 1.386 176.420 174.900 0.224 0.000 1.143 849 G CA 0.835 45.985 45.100 0.084 0.000 0.784 849 G HN 0.462 nan 8.290 nan 0.000 0.541 850 E N 0.360 120.620 120.200 0.100 0.000 2.072 850 E HA -0.008 4.343 4.350 0.001 0.000 0.191 850 E C 2.601 179.247 176.600 0.078 0.000 0.985 850 E CA 0.279 56.749 56.400 0.117 0.000 0.801 850 E CB -0.325 29.407 29.700 0.053 0.000 0.750 850 E HN 0.397 nan 8.360 nan 0.000 0.452 851 L N 0.619 121.870 121.223 0.046 0.000 2.017 851 L HA -0.193 4.147 4.340 0.001 0.000 0.208 851 L C 2.687 179.573 176.870 0.028 0.000 1.073 851 L CA 1.339 56.193 54.840 0.024 0.000 0.745 851 L CB -0.257 41.809 42.059 0.010 0.000 0.894 851 L HN 0.112 nan 8.230 nan 0.000 0.432 852 S N -0.555 115.174 115.700 0.048 0.000 2.371 852 S HA -0.146 4.325 4.470 0.001 0.000 0.224 852 S C 1.839 176.448 174.600 0.015 0.000 1.029 852 S CA 0.970 59.192 58.200 0.037 0.000 0.978 852 S CB -0.142 63.091 63.200 0.055 0.000 0.833 852 S HN 0.285 nan 8.310 nan 0.000 0.466 853 L N 1.691 122.923 121.223 0.015 0.000 2.056 853 L HA 0.130 4.471 4.340 0.001 0.000 0.207 853 L C 2.201 179.031 176.870 -0.066 0.000 1.078 853 L CA 1.802 56.589 54.840 -0.089 0.000 0.749 853 L CB -0.676 41.200 42.059 -0.304 0.000 0.901 853 L HN 0.291 nan 8.230 nan 0.000 0.433 854 M N -0.728 118.857 119.600 -0.024 0.000 2.279 854 M HA -0.089 4.392 4.480 0.001 0.000 0.264 854 M C 2.316 178.593 176.300 -0.039 0.000 1.062 854 M CA 1.493 56.779 55.300 -0.024 0.000 1.099 854 M CB -1.518 31.082 32.600 0.001 0.000 1.394 854 M HN 0.449 nan 8.290 nan 0.000 0.426 855 A N 0.126 122.924 122.820 -0.038 0.000 1.929 855 A HA 0.107 4.428 4.320 0.001 0.000 0.216 855 A C 2.416 179.933 177.584 -0.112 0.000 1.176 855 A CA 1.673 53.675 52.037 -0.059 0.000 0.628 855 A CB -0.712 18.267 19.000 -0.035 0.000 0.816 855 A HN 0.451 nan 8.150 nan 0.000 0.444 856 A N -0.318 122.449 122.820 -0.089 0.000 1.969 856 A HA 0.036 4.356 4.320 0.001 0.000 0.218 856 A C 2.092 179.602 177.584 -0.124 0.000 1.169 856 A CA 1.365 53.339 52.037 -0.106 0.000 0.635 856 A CB -0.489 18.497 19.000 -0.024 0.000 0.810 856 A HN 0.462 nan 8.150 nan 0.000 0.445 857 L N -1.182 119.986 121.223 -0.091 0.000 2.179 857 L HA -0.045 4.295 4.340 0.001 0.000 0.208 857 L C 2.895 179.716 176.870 -0.081 0.000 1.096 857 L CA 0.809 55.605 54.840 -0.073 0.000 0.779 857 L CB -0.339 41.686 42.059 -0.057 0.000 0.922 857 L HN 0.398 nan 8.230 nan 0.000 0.443 858 A N -0.164 122.600 122.820 -0.094 0.000 2.067 858 A HA 0.083 4.403 4.320 0.001 0.000 0.217 858 A C 2.371 179.886 177.584 -0.115 0.000 1.156 858 A CA 1.243 53.231 52.037 -0.083 0.000 0.683 858 A CB -0.339 18.622 19.000 -0.065 0.000 0.808 858 A HN 0.342 nan 8.150 nan 0.000 0.455 859 A N -1.645 121.047 122.820 -0.212 0.000 2.132 859 A HA 0.412 4.733 4.320 0.001 0.000 0.213 859 A C 1.792 179.260 177.584 -0.194 0.000 1.154 859 A CA 1.194 53.052 52.037 -0.299 0.000 0.753 859 A CB -0.724 17.841 19.000 -0.725 0.000 0.826 859 A HN 1.798 nan 8.150 nan 0.000 0.469 860 G N -0.609 108.112 108.800 -0.133 0.000 2.160 860 G HA2 -0.239 3.721 3.960 0.001 0.000 0.244 860 G HA3 -0.239 3.721 3.960 0.001 0.000 0.244 860 G C 0.110 175.059 174.900 0.082 0.000 1.022 860 G CA 0.365 45.453 45.100 -0.020 0.000 0.741 860 G HN 0.637 nan 8.290 nan 0.000 0.508 861 H N 0.000 119.062 119.070 -0.013 0.000 2.539 861 H HA 0.000 4.556 4.556 0.001 0.000 0.296 861 H CA 0.000 56.040 56.048 -0.013 0.000 1.023 861 H CB 0.000 29.754 29.762 -0.014 0.000 1.292 861 H HN 0.000 nan 8.280 nan 0.000 0.496