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 3cct_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 0.007 0.000 1.382 441 E CA 0.000 56.403 56.400 0.005 0.000 0.976 441 E CB 0.000 29.702 29.700 0.003 0.000 0.812 442 P HA 0.074 nan 4.420 nan 0.000 0.267 442 P C -0.771 176.535 177.300 0.010 0.000 1.205 442 P CA 0.281 63.386 63.100 0.008 0.000 0.765 442 P CB 0.339 32.042 31.700 0.005 0.000 0.828 443 R N 3.042 123.551 120.500 0.015 0.000 2.674 443 R HA 0.579 4.918 4.340 -0.001 0.000 0.266 443 R C -2.693 173.618 176.300 0.018 0.000 1.016 443 R CA -2.123 53.987 56.100 0.016 0.000 1.062 443 R CB -0.651 29.661 30.300 0.019 0.000 1.142 443 R HN 0.169 nan 8.270 nan 0.000 0.517 444 P HA 0.018 nan 4.420 nan 0.000 0.266 444 P C 0.033 177.351 177.300 0.031 0.000 1.186 444 P CA -0.126 62.987 63.100 0.021 0.000 0.767 444 P CB 0.444 32.155 31.700 0.018 0.000 0.820 445 N N 1.518 120.245 118.700 0.045 0.000 2.270 445 N HA -0.116 4.623 4.740 -0.001 0.000 0.181 445 N C 1.278 176.830 175.510 0.070 0.000 1.016 445 N CA 1.118 54.214 53.050 0.076 0.000 0.870 445 N CB -0.080 38.479 38.487 0.121 0.000 0.979 445 N HN 0.586 nan 8.380 nan 0.000 0.431 446 E N 1.148 121.377 120.200 0.048 0.000 2.077 446 E HA -0.127 4.223 4.350 -0.001 0.000 0.193 446 E C 1.560 178.159 176.600 -0.002 0.000 0.989 446 E CA 0.822 57.230 56.400 0.013 0.000 0.800 446 E CB -0.035 29.671 29.700 0.010 0.000 0.746 446 E HN 0.467 nan 8.360 nan 0.000 0.452 447 E N 0.057 120.260 120.200 0.006 0.000 2.150 447 E HA -0.147 4.203 4.350 -0.001 0.000 0.193 447 E C 2.072 178.674 176.600 0.003 0.000 0.985 447 E CA 0.813 57.214 56.400 0.001 0.000 0.814 447 E CB -0.070 29.635 29.700 0.008 0.000 0.752 447 E HN 0.295 nan 8.360 nan 0.000 0.466 448 C N 0.518 119.827 119.300 0.015 0.000 2.432 448 C HA -0.014 4.446 4.460 -0.001 0.000 0.282 448 C C 2.421 177.414 174.990 0.005 0.000 1.388 448 C CA 0.286 59.316 59.018 0.020 0.000 1.777 448 C CB -0.753 27.009 27.740 0.037 0.000 1.882 448 C HN 0.378 nan 8.230 nan 0.000 0.520 449 L N 0.009 121.225 121.223 -0.012 0.000 2.270 449 L HA -0.089 4.250 4.340 -0.001 0.000 0.210 449 L C 2.681 179.519 176.870 -0.053 0.000 1.104 449 L CA 1.036 55.849 54.840 -0.045 0.000 0.804 449 L CB -0.527 41.476 42.059 -0.094 0.000 0.937 449 L HN 0.396 nan 8.230 nan 0.000 0.450 450 Q N 0.202 119.974 119.800 -0.047 0.000 2.046 450 Q HA -0.182 4.157 4.340 -0.001 0.000 0.200 450 Q C 2.284 178.243 176.000 -0.069 0.000 0.975 450 Q CA 1.534 57.304 55.803 -0.055 0.000 0.836 450 Q CB -0.106 28.604 28.738 -0.047 0.000 0.896 450 Q HN 0.489 nan 8.270 nan 0.000 0.428 451 I N 0.211 120.744 120.570 -0.062 0.000 2.286 451 I HA -0.255 3.915 4.170 -0.001 0.000 0.248 451 I C 2.159 178.223 176.117 -0.088 0.000 1.115 451 I CA 0.577 61.822 61.300 -0.092 0.000 1.392 451 I CB -0.130 37.848 38.000 -0.037 0.000 1.065 451 I HN 0.197 nan 8.210 nan 0.000 0.418 452 L N 0.865 122.059 121.223 -0.048 0.000 2.044 452 L HA 0.031 4.370 4.340 -0.001 0.000 0.205 452 L C 2.313 179.153 176.870 -0.049 0.000 1.075 452 L CA 1.975 56.794 54.840 -0.035 0.000 0.747 452 L CB -1.123 40.924 42.059 -0.019 0.000 0.903 452 L HN 0.161 nan 8.230 nan 0.000 0.435 453 G N -0.796 107.970 108.800 -0.057 0.000 2.598 453 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.215 453 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.215 453 G C 0.753 175.614 174.900 -0.066 0.000 1.131 453 G CA 0.000 45.066 45.100 -0.057 0.000 0.785 453 G HN 0.382 nan 8.290 nan 0.000 0.539 454 N N 1.003 119.650 118.700 -0.088 0.000 2.452 454 N HA 0.285 5.024 4.740 -0.001 0.000 0.266 454 N C 1.434 176.881 175.510 -0.106 0.000 1.175 454 N CA 0.375 53.360 53.050 -0.108 0.000 0.945 454 N CB 1.450 39.842 38.487 -0.159 0.000 1.063 454 N HN 0.020 nan 8.380 nan 0.000 0.472 455 A N 3.822 126.594 122.820 -0.080 0.000 2.019 455 A HA -0.161 4.158 4.320 -0.001 0.000 0.219 455 A C 1.436 178.982 177.584 -0.063 0.000 1.164 455 A CA 1.579 53.581 52.037 -0.059 0.000 0.644 455 A CB -0.291 18.683 19.000 -0.042 0.000 0.805 455 A HN 0.876 nan 8.150 nan 0.000 0.449 456 E N -1.231 118.913 120.200 -0.095 0.000 2.465 456 E HA 0.172 4.522 4.350 -0.001 0.000 0.195 456 E C 1.013 177.504 176.600 -0.181 0.000 1.028 456 E CA -0.024 56.324 56.400 -0.086 0.000 0.899 456 E CB 0.198 29.861 29.700 -0.062 0.000 1.032 456 E HN 0.534 nan 8.360 nan 0.000 0.468 457 K N 0.531 120.743 120.400 -0.313 0.000 2.386 457 K HA 0.336 4.656 4.320 -0.001 0.000 0.237 457 K C 0.847 177.380 176.600 -0.111 0.000 1.122 457 K CA 0.373 56.261 56.287 -0.666 0.000 0.838 457 K CB 0.194 32.101 32.500 -0.989 0.000 1.364 457 K HN 0.166 nan 8.250 nan 0.000 0.440 458 G N 0.604 109.349 108.800 -0.092 0.000 2.741 458 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.222 458 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.222 458 G C 0.646 175.600 174.900 0.090 0.000 1.364 458 G CA -0.062 45.047 45.100 0.014 0.000 0.866 458 G HN 0.409 nan 8.290 nan 0.000 0.555 459 A N -0.404 122.458 122.820 0.070 0.000 2.024 459 A HA -0.028 4.291 4.320 -0.001 0.000 0.220 459 A C 2.250 179.899 177.584 0.108 0.000 1.164 459 A CA 2.628 54.708 52.037 0.072 0.000 0.643 459 A CB -0.444 18.576 19.000 0.033 0.000 0.806 459 A HN 1.082 nan 8.150 nan 0.000 0.451 460 K N -1.425 119.062 120.400 0.144 0.000 2.160 460 K HA -0.167 4.152 4.320 -0.001 0.000 0.206 460 K C 1.179 177.826 176.600 0.078 0.000 1.047 460 K CA 1.638 57.988 56.287 0.104 0.000 0.930 460 K CB -0.282 32.279 32.500 0.103 0.000 0.720 460 K HN 0.442 nan 8.250 nan 0.000 0.450 461 F N 0.873 120.819 119.950 -0.007 0.000 2.558 461 F HA 0.106 4.632 4.527 -0.001 0.000 0.298 461 F C 0.770 176.568 175.800 -0.004 0.000 1.119 461 F CA 0.317 58.314 58.000 -0.005 0.000 1.451 461 F CB 0.056 39.053 39.000 -0.006 0.000 1.091 461 F HN -0.110 nan 8.300 nan 0.000 0.563 462 L N -0.580 120.735 121.223 0.154 0.000 2.399 462 L HA 0.313 4.652 4.340 -0.001 0.000 0.265 462 L C 0.702 177.597 176.870 0.041 0.000 1.089 462 L CA -0.752 54.138 54.840 0.083 0.000 0.802 462 L CB 0.855 42.953 42.059 0.066 0.000 1.180 462 L HN -0.163 nan 8.230 nan 0.000 0.454 463 S N -0.434 115.283 115.700 0.028 0.000 2.645 463 S HA 0.093 4.562 4.470 -0.001 0.000 0.266 463 S C 0.303 174.909 174.600 0.010 0.000 1.258 463 S CA -0.811 57.397 58.200 0.013 0.000 0.990 463 S CB 1.271 64.477 63.200 0.009 0.000 0.967 463 S HN 0.565 nan 8.310 nan 0.000 0.556 464 D N 1.705 122.108 120.400 0.004 0.000 2.092 464 D HA -0.082 4.557 4.640 -0.001 0.000 0.193 464 D C 2.116 178.414 176.300 -0.002 0.000 0.994 464 D CA 1.824 55.824 54.000 0.000 0.000 0.828 464 D CB -0.595 40.204 40.800 -0.001 0.000 0.963 464 D HN 0.633 nan 8.370 nan 0.000 0.450 465 A N 0.169 122.988 122.820 -0.002 0.000 2.019 465 A HA -0.200 4.119 4.320 -0.001 0.000 0.219 465 A C 2.062 179.645 177.584 -0.001 0.000 1.164 465 A CA 1.684 53.719 52.037 -0.004 0.000 0.644 465 A CB -0.492 18.506 19.000 -0.003 0.000 0.805 465 A HN 0.226 nan 8.150 nan 0.000 0.449 466 E N -0.347 119.856 120.200 0.006 0.000 2.046 466 E HA -0.094 4.255 4.350 -0.001 0.000 0.190 466 E C 1.856 178.462 176.600 0.011 0.000 0.982 466 E CA 0.954 57.362 56.400 0.012 0.000 0.800 466 E CB -0.097 29.616 29.700 0.022 0.000 0.756 466 E HN 0.515 nan 8.360 nan 0.000 0.449 467 I N 1.148 121.724 120.570 0.009 0.000 2.194 467 I HA -0.296 3.873 4.170 -0.001 0.000 0.246 467 I C 2.334 178.447 176.117 -0.007 0.000 1.093 467 I CA 1.456 62.758 61.300 0.004 0.000 1.355 467 I CB -0.868 37.131 38.000 -0.001 0.000 1.046 467 I HN 0.265 nan 8.210 nan 0.000 0.413 468 I N 0.316 120.879 120.570 -0.011 0.000 2.315 468 I HA -0.310 3.860 4.170 -0.001 0.000 0.248 468 I C 2.644 178.748 176.117 -0.023 0.000 1.117 468 I CA 1.130 62.419 61.300 -0.019 0.000 1.404 468 I CB -0.306 37.682 38.000 -0.020 0.000 1.071 468 I HN 0.251 nan 8.210 nan 0.000 0.419 469 Q N 0.849 120.639 119.800 -0.017 0.000 2.167 469 Q HA -0.190 4.150 4.340 -0.001 0.000 0.202 469 Q C 1.982 177.960 176.000 -0.036 0.000 0.970 469 Q CA 1.618 57.407 55.803 -0.023 0.000 0.855 469 Q CB -0.098 28.633 28.738 -0.011 0.000 0.911 469 Q HN 0.295 nan 8.270 nan 0.000 0.438 470 L N -0.924 120.290 121.223 -0.016 0.000 2.109 470 L HA -0.038 4.301 4.340 -0.001 0.000 0.207 470 L C 2.112 178.955 176.870 -0.045 0.000 1.086 470 L CA 1.019 55.856 54.840 -0.006 0.000 0.760 470 L CB -0.697 41.392 42.059 0.051 0.000 0.910 470 L HN 0.135 nan 8.230 nan 0.000 0.437 471 V N -0.404 119.488 119.914 -0.038 0.000 2.270 471 V HA -0.160 3.960 4.120 -0.001 0.000 0.245 471 V C 0.851 176.907 176.094 -0.063 0.000 1.043 471 V CA 0.702 62.974 62.300 -0.047 0.000 1.014 471 V CB -0.563 31.237 31.823 -0.040 0.000 0.645 471 V HN 0.434 nan 8.190 nan 0.000 0.447 472 N N 0.469 119.133 118.700 -0.060 0.000 2.454 472 N HA 0.260 5.000 4.740 -0.001 0.000 0.260 472 N C 0.730 176.177 175.510 -0.104 0.000 1.218 472 N CA 1.004 54.015 53.050 -0.065 0.000 0.904 472 N CB 0.727 39.185 38.487 -0.049 0.000 1.065 472 N HN 0.538 nan 8.380 nan 0.000 0.462 473 A N 1.597 124.352 122.820 -0.108 0.000 2.905 473 A HA -0.296 4.023 4.320 -0.001 0.000 0.260 473 A C 0.358 177.783 177.584 -0.265 0.000 1.398 473 A CA 1.291 53.233 52.037 -0.159 0.000 0.840 473 A CB -2.221 16.680 19.000 -0.165 0.000 1.059 473 A HN 0.871 nan 8.150 nan 0.000 0.647 474 K N -4.478 115.814 120.400 -0.180 0.000 0.920 474 K HA -0.248 4.072 4.320 -0.001 0.000 0.792 474 K C 0.599 177.091 176.600 -0.180 0.000 1.965 474 K CA 1.345 57.551 56.287 -0.135 0.000 1.409 474 K CB -0.738 31.724 32.500 -0.064 0.000 2.594 474 K HN 1.296 nan 8.250 nan 0.000 0.329 475 H N -2.831 116.220 119.070 -0.032 0.000 4.573 475 H HA -0.076 4.480 4.556 -0.001 0.000 0.100 475 H C -0.451 174.846 175.328 -0.052 0.000 0.624 475 H CA 0.516 56.543 56.048 -0.035 0.000 0.964 475 H CB -0.458 29.286 29.762 -0.029 0.000 0.408 475 H HN 0.401 nan 8.280 nan 0.000 0.795 476 I N 3.183 123.791 120.570 0.062 0.000 2.545 476 I HA 0.228 4.397 4.170 -0.001 0.000 0.292 476 I C -1.605 174.456 176.117 -0.093 0.000 1.040 476 I CA -1.938 59.340 61.300 -0.037 0.000 1.068 476 I CB 2.162 40.138 38.000 -0.039 0.000 1.251 476 I HN -0.053 nan 8.210 nan 0.000 0.424 477 P HA -0.023 nan 4.420 nan 0.000 0.212 477 P C 0.676 177.858 177.300 -0.196 0.000 1.180 477 P CA 2.284 65.236 63.100 -0.246 0.000 0.902 477 P CB 0.703 32.045 31.700 -0.598 0.000 0.778 478 A N -2.873 119.781 122.820 -0.277 0.000 3.014 478 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 478 A C 1.631 179.174 177.584 -0.068 0.000 2.239 478 A CA 0.416 52.386 52.037 -0.111 0.000 1.451 478 A CB -1.957 17.040 19.000 -0.004 0.000 0.593 478 A HN 0.262 nan 8.150 nan 0.000 0.476 479 Y N 0.528 120.831 120.300 0.005 0.000 2.365 479 Y HA 0.386 4.935 4.550 -0.001 0.000 0.293 479 Y C 1.580 177.489 175.900 0.015 0.000 1.119 479 Y CA 1.296 59.401 58.100 0.009 0.000 1.203 479 Y CB -0.435 38.032 38.460 0.012 0.000 1.026 479 Y HN 0.195 nan 8.280 nan 0.000 0.549 480 K N 1.203 121.406 120.400 -0.328 0.000 2.574 480 K HA 0.019 4.338 4.320 -0.001 0.000 0.193 480 K C 1.643 178.194 176.600 -0.081 0.000 1.035 480 K CA 0.521 56.720 56.287 -0.147 0.000 0.982 480 K CB -0.237 32.113 32.500 -0.249 0.000 0.795 480 K HN 0.426 nan 8.250 nan 0.000 0.491 481 L N 1.048 122.223 121.223 -0.080 0.000 2.089 481 L HA -0.297 4.043 4.340 -0.001 0.000 0.213 481 L C 2.591 179.454 176.870 -0.011 0.000 1.079 481 L CA 1.359 56.174 54.840 -0.042 0.000 0.758 481 L CB -0.417 41.622 42.059 -0.034 0.000 0.891 481 L HN 0.256 nan 8.230 nan 0.000 0.433 482 E N 0.104 120.317 120.200 0.021 0.000 2.017 482 E HA -0.215 4.135 4.350 -0.001 0.000 0.193 482 E C 1.430 178.043 176.600 0.020 0.000 0.997 482 E CA 1.648 58.075 56.400 0.043 0.000 0.804 482 E CB -0.488 29.278 29.700 0.110 0.000 0.757 482 E HN 0.153 nan 8.360 nan 0.000 0.448 483 T N -0.008 114.564 114.554 0.030 0.000 4.219 483 T HA 0.315 4.664 4.350 -0.001 0.000 0.263 483 T C 0.640 175.336 174.700 -0.005 0.000 1.217 483 T CA 0.653 62.764 62.100 0.017 0.000 1.145 483 T CB -0.905 67.984 68.868 0.035 0.000 1.298 483 T HN 0.316 nan 8.240 nan 0.000 0.999 484 L N 2.997 124.212 121.223 -0.013 0.000 1.839 484 L HA 0.325 4.664 4.340 -0.001 0.000 0.210 484 L C -0.902 175.960 176.870 -0.014 0.000 1.249 484 L CA -0.070 54.759 54.840 -0.017 0.000 1.364 484 L CB 0.056 42.100 42.059 -0.025 0.000 2.621 484 L HN 0.337 nan 8.230 nan 0.000 0.494 485 I N 1.458 122.015 120.570 -0.021 0.000 2.385 485 I HA 0.175 4.345 4.170 -0.001 0.000 0.294 485 I C 1.269 177.363 176.117 -0.038 0.000 0.988 485 I CA 0.236 61.525 61.300 -0.019 0.000 1.265 485 I CB 1.685 39.675 38.000 -0.018 0.000 1.388 485 I HN 0.304 nan 8.210 nan 0.000 0.480 486 E N 2.734 122.923 120.200 -0.019 0.000 2.149 486 E HA -0.253 4.097 4.350 -0.001 0.000 0.215 486 E C 0.313 176.874 176.600 -0.065 0.000 1.055 486 E CA 1.894 58.279 56.400 -0.025 0.000 0.870 486 E CB -0.680 29.020 29.700 0.001 0.000 0.764 486 E HN 0.681 nan 8.360 nan 0.000 0.463 487 T N -3.190 111.327 114.554 -0.061 0.000 2.916 487 T HA 0.378 4.727 4.350 -0.001 0.000 0.292 487 T C 0.153 174.805 174.700 -0.080 0.000 1.055 487 T CA -0.553 61.496 62.100 -0.084 0.000 1.009 487 T CB 1.597 70.469 68.868 0.007 0.000 1.118 487 T HN 0.112 nan 8.240 nan 0.000 0.497 488 H N 0.195 119.298 119.070 0.054 0.000 2.319 488 H HA -0.053 4.502 4.556 -0.001 0.000 0.299 488 H C 2.191 177.508 175.328 -0.018 0.000 1.092 488 H CA 2.136 58.206 56.048 0.037 0.000 1.302 488 H CB 0.201 30.033 29.762 0.117 0.000 1.373 488 H HN 0.862 nan 8.280 nan 0.000 0.497 489 E N 0.895 121.209 120.200 0.190 0.000 2.153 489 E HA -0.198 4.151 4.350 -0.001 0.000 0.194 489 E C 2.329 179.006 176.600 0.129 0.000 0.988 489 E CA 0.683 57.186 56.400 0.172 0.000 0.811 489 E CB 0.098 29.959 29.700 0.269 0.000 0.746 489 E HN 0.311 nan 8.360 nan 0.000 0.466 490 R N -0.401 120.150 120.500 0.086 0.000 2.115 490 R HA -0.053 4.286 4.340 -0.001 0.000 0.226 490 R C 2.289 178.592 176.300 0.005 0.000 1.100 490 R CA 1.072 57.205 56.100 0.054 0.000 0.980 490 R CB -0.329 29.993 30.300 0.037 0.000 0.875 490 R HN 0.267 nan 8.270 nan 0.000 0.445 491 G N 0.262 109.057 108.800 -0.009 0.000 2.440 491 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.218 491 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.218 491 G C 1.373 176.228 174.900 -0.075 0.000 1.154 491 G CA 0.974 46.056 45.100 -0.031 0.000 0.767 491 G HN 0.198 nan 8.290 nan 0.000 0.552 492 V N 0.949 120.787 119.914 -0.126 0.000 2.295 492 V HA -0.200 3.920 4.120 -0.001 0.000 0.246 492 V C 3.047 178.983 176.094 -0.264 0.000 1.049 492 V CA 2.297 64.470 62.300 -0.212 0.000 1.024 492 V CB -0.675 30.964 31.823 -0.308 0.000 0.648 492 V HN 0.524 nan 8.190 nan 0.000 0.447 493 S N -0.042 115.525 115.700 -0.222 0.000 2.370 493 S HA -0.186 4.283 4.470 -0.001 0.000 0.226 493 S C 1.994 176.497 174.600 -0.160 0.000 1.033 493 S CA 1.694 59.739 58.200 -0.257 0.000 1.011 493 S CB -0.302 62.887 63.200 -0.017 0.000 0.852 493 S HN 0.377 nan 8.310 nan 0.000 0.457 494 I N 1.848 122.362 120.570 -0.093 0.000 2.179 494 I HA -0.088 4.082 4.170 -0.001 0.000 0.242 494 I C 2.694 178.762 176.117 -0.080 0.000 1.088 494 I CA 1.476 62.736 61.300 -0.068 0.000 1.357 494 I CB -1.568 36.406 38.000 -0.043 0.000 1.051 494 I HN 0.411 nan 8.210 nan 0.000 0.409 495 R N 0.850 121.297 120.500 -0.089 0.000 2.091 495 R HA -0.182 4.157 4.340 -0.001 0.000 0.238 495 R C 2.499 178.740 176.300 -0.099 0.000 1.136 495 R CA 1.588 57.641 56.100 -0.079 0.000 0.959 495 R CB -0.080 30.177 30.300 -0.071 0.000 0.856 495 R HN 0.281 nan 8.270 nan 0.000 0.437 496 R N -0.118 120.286 120.500 -0.159 0.000 2.081 496 R HA -0.149 4.190 4.340 -0.001 0.000 0.235 496 R C 2.494 178.722 176.300 -0.120 0.000 1.131 496 R CA 1.939 57.937 56.100 -0.170 0.000 0.960 496 R CB -0.204 29.916 30.300 -0.299 0.000 0.856 496 R HN 0.405 nan 8.270 nan 0.000 0.436 497 Q N 0.059 119.792 119.800 -0.111 0.000 2.084 497 Q HA -0.153 4.186 4.340 -0.001 0.000 0.202 497 Q C 1.951 177.919 176.000 -0.054 0.000 0.978 497 Q CA 1.092 56.852 55.803 -0.072 0.000 0.844 497 Q CB -0.046 28.657 28.738 -0.060 0.000 0.898 497 Q HN 0.137 nan 8.270 nan 0.000 0.426 498 L N 0.224 121.416 121.223 -0.051 0.000 1.989 498 L HA -0.200 4.140 4.340 -0.001 0.000 0.211 498 L C 2.209 179.058 176.870 -0.034 0.000 1.071 498 L CA 1.418 56.235 54.840 -0.038 0.000 0.749 498 L CB -1.295 40.743 42.059 -0.034 0.000 0.890 498 L HN 0.281 nan 8.230 nan 0.000 0.431 499 L N -0.789 120.411 121.223 -0.039 0.000 2.012 499 L HA -0.207 4.132 4.340 -0.001 0.000 0.210 499 L C 2.544 179.396 176.870 -0.031 0.000 1.073 499 L CA 1.847 56.667 54.840 -0.033 0.000 0.748 499 L CB -0.990 41.045 42.059 -0.039 0.000 0.891 499 L HN 0.219 nan 8.230 nan 0.000 0.431 500 S N -0.331 115.345 115.700 -0.040 0.000 2.383 500 S HA -0.234 4.236 4.470 -0.001 0.000 0.229 500 S C 1.812 176.397 174.600 -0.025 0.000 1.030 500 S CA 1.748 59.928 58.200 -0.034 0.000 1.002 500 S CB -0.339 62.837 63.200 -0.042 0.000 0.829 500 S HN 0.515 nan 8.310 nan 0.000 0.467 501 K N 1.071 121.456 120.400 -0.025 0.000 2.211 501 K HA 0.002 4.322 4.320 -0.001 0.000 0.203 501 K C 1.868 178.459 176.600 -0.016 0.000 1.050 501 K CA 0.877 57.153 56.287 -0.020 0.000 0.945 501 K CB -0.021 32.467 32.500 -0.021 0.000 0.732 501 K HN 0.280 nan 8.250 nan 0.000 0.451 502 K N 0.430 120.821 120.400 -0.015 0.000 2.365 502 K HA 0.088 4.408 4.320 -0.001 0.000 0.197 502 K C 0.299 176.894 176.600 -0.009 0.000 1.042 502 K CA 0.208 56.488 56.287 -0.011 0.000 0.987 502 K CB 0.099 32.593 32.500 -0.010 0.000 0.779 502 K HN 0.050 nan 8.250 nan 0.000 0.484 503 L N 1.204 122.421 121.223 -0.010 0.000 2.418 503 L HA 0.048 4.387 4.340 -0.001 0.000 0.265 503 L C 1.772 178.638 176.870 -0.006 0.000 1.143 503 L CA -0.357 54.478 54.840 -0.008 0.000 0.809 503 L CB 1.274 43.328 42.059 -0.009 0.000 1.124 503 L HN 0.099 nan 8.230 nan 0.000 0.456 504 S N 0.088 115.786 115.700 -0.003 0.000 2.423 504 S HA -0.123 4.346 4.470 -0.001 0.000 0.231 504 S C 0.690 175.290 174.600 -0.001 0.000 1.014 504 S CA 0.576 58.775 58.200 -0.002 0.000 0.965 504 S CB -0.077 63.122 63.200 -0.000 0.000 0.785 504 S HN 0.647 nan 8.310 nan 0.000 0.495 505 E N 1.930 122.130 120.200 -0.000 0.000 2.183 505 E HA 0.452 4.802 4.350 -0.001 0.000 0.250 505 E C -2.251 174.348 176.600 -0.003 0.000 0.901 505 E CA -2.885 53.516 56.400 0.002 0.000 0.741 505 E CB 1.440 31.144 29.700 0.007 0.000 1.182 505 E HN 0.040 nan 8.360 nan 0.000 0.425 506 P HA -0.173 nan 4.420 nan 0.000 0.218 506 P C 0.558 177.849 177.300 -0.016 0.000 1.146 506 P CA 1.322 64.415 63.100 -0.012 0.000 0.813 506 P CB 0.225 31.918 31.700 -0.012 0.000 0.778 507 S N -2.874 112.820 115.700 -0.011 0.000 2.660 507 S HA 0.156 4.626 4.470 -0.001 0.000 0.227 507 S C 1.639 176.233 174.600 -0.009 0.000 0.948 507 S CA -0.110 58.079 58.200 -0.018 0.000 0.948 507 S CB -0.841 62.351 63.200 -0.014 0.000 0.779 507 S HN -0.057 nan 8.310 nan 0.000 0.487 508 S N 1.937 117.637 115.700 -0.001 0.000 2.383 508 S HA 0.004 4.474 4.470 -0.001 0.000 0.229 508 S C 1.313 175.921 174.600 0.013 0.000 1.030 508 S CA 1.077 59.285 58.200 0.013 0.000 1.002 508 S CB -0.369 62.835 63.200 0.006 0.000 0.829 508 S HN 0.429 nan 8.310 nan 0.000 0.467 509 L N 1.745 122.960 121.223 -0.013 0.000 2.599 509 L HA 0.146 4.485 4.340 -0.001 0.000 0.230 509 L C 2.168 179.017 176.870 -0.035 0.000 1.141 509 L CA 0.790 55.616 54.840 -0.022 0.000 0.877 509 L CB -0.972 41.057 42.059 -0.049 0.000 1.009 509 L HN 0.333 nan 8.230 nan 0.000 0.447 510 Q N -0.487 119.269 119.800 -0.073 0.000 2.096 510 Q HA -0.261 4.078 4.340 -0.001 0.000 0.208 510 Q C 1.068 176.870 176.000 -0.329 0.000 0.993 510 Q CA 2.155 57.822 55.803 -0.226 0.000 0.862 510 Q CB -0.095 28.444 28.738 -0.333 0.000 0.915 510 Q HN 0.573 nan 8.270 nan 0.000 0.416 511 Y N -0.446 119.853 120.300 -0.001 0.000 2.507 511 Y HA 0.229 4.778 4.550 -0.002 0.000 0.254 511 Y C 0.189 176.065 175.900 -0.040 0.000 1.171 511 Y CA -0.607 57.485 58.100 -0.014 0.000 1.238 511 Y CB 0.802 39.254 38.460 -0.014 0.000 1.148 511 Y HN 0.127 nan 8.280 nan 0.000 0.525 512 L N 5.581 126.839 121.223 0.059 0.000 2.342 512 L HA 0.270 4.609 4.340 -0.001 0.000 0.285 512 L C -2.437 174.400 176.870 -0.055 0.000 1.095 512 L CA -1.455 53.372 54.840 -0.020 0.000 0.843 512 L CB 0.553 42.600 42.059 -0.019 0.000 1.201 512 L HN -0.010 nan 8.230 nan 0.000 0.445 513 P HA 0.132 nan 4.420 nan 0.000 0.274 513 P C -0.882 176.266 177.300 -0.254 0.000 1.246 513 P CA 0.205 63.138 63.100 -0.278 0.000 0.795 513 P CB 0.906 32.300 31.700 -0.511 0.000 1.006 514 Y N -2.185 118.077 120.300 -0.062 0.000 2.690 514 Y HA 0.365 4.915 4.550 -0.001 0.000 0.306 514 Y C 0.409 176.601 175.900 0.487 0.000 0.927 514 Y CA -0.560 57.712 58.100 0.286 0.000 1.039 514 Y CB -0.105 38.471 38.460 0.193 0.000 1.437 514 Y HN 0.007 nan 8.280 nan 0.000 0.585 515 R N 2.993 123.283 120.500 -0.350 0.000 2.539 515 R HA 0.144 4.484 4.340 -0.001 0.000 0.275 515 R C -0.254 176.093 176.300 0.077 0.000 1.077 515 R CA 0.755 56.690 56.100 -0.275 0.000 1.097 515 R CB 0.142 30.207 30.300 -0.391 0.000 1.018 515 R HN 0.382 nan 8.270 nan 0.000 0.483 516 D N 0.009 120.466 120.400 0.095 0.000 3.077 516 D HA -0.266 4.373 4.640 -0.001 0.000 0.217 516 D C -0.545 175.778 176.300 0.039 0.000 1.162 516 D CA 1.242 55.283 54.000 0.068 0.000 0.943 516 D CB -1.154 39.664 40.800 0.031 0.000 1.122 516 D HN 0.442 nan 8.370 nan 0.000 0.413 517 Y N 1.854 122.093 120.300 -0.101 0.000 2.301 517 Y HA 0.225 4.775 4.550 -0.000 0.000 0.325 517 Y C 0.759 176.405 175.900 -0.423 0.000 1.203 517 Y CA -0.653 57.202 58.100 -0.409 0.000 1.255 517 Y CB 0.594 38.639 38.460 -0.692 0.000 1.232 517 Y HN -0.119 nan 8.280 nan 0.000 0.501 518 N N 5.052 122.999 118.700 -1.254 0.000 2.739 518 N HA -0.036 4.703 4.740 -0.001 0.000 0.266 518 N C -0.187 174.808 175.510 -0.857 0.000 1.168 518 N CA 0.033 52.589 53.050 -0.824 0.000 1.055 518 N CB -0.066 38.054 38.487 -0.611 0.000 1.393 518 N HN 0.780 nan 8.380 nan 0.000 0.514 519 Y N 0.736 120.838 120.300 -0.331 0.000 2.509 519 Y HA -0.172 4.377 4.550 -0.001 0.000 0.293 519 Y C 2.693 178.333 175.900 -0.433 0.000 1.133 519 Y CA 0.637 58.611 58.100 -0.210 0.000 1.283 519 Y CB 0.122 38.571 38.460 -0.017 0.000 1.001 519 Y HN 0.568 nan 8.280 nan 0.000 0.555 520 S N 0.293 115.783 115.700 -0.350 0.000 2.383 520 S HA -0.222 4.247 4.470 -0.001 0.000 0.229 520 S C 1.715 176.184 174.600 -0.217 0.000 1.030 520 S CA 1.342 59.297 58.200 -0.409 0.000 1.002 520 S CB -0.843 62.311 63.200 -0.077 0.000 0.829 520 S HN 0.551 nan 8.310 nan 0.000 0.467 521 L N 0.712 121.834 121.223 -0.168 0.000 2.492 521 L HA 0.147 4.487 4.340 -0.001 0.000 0.223 521 L C 2.077 178.915 176.870 -0.053 0.000 1.132 521 L CA 0.138 54.919 54.840 -0.099 0.000 0.850 521 L CB -0.105 41.888 42.059 -0.109 0.000 0.966 521 L HN 0.270 nan 8.230 nan 0.000 0.454 522 V N -1.581 118.311 119.914 -0.038 0.000 2.672 522 V HA 0.050 4.169 4.120 -0.001 0.000 0.242 522 V C 1.259 177.386 176.094 0.054 0.000 1.059 522 V CA 0.410 62.743 62.300 0.057 0.000 1.081 522 V CB -0.020 31.919 31.823 0.193 0.000 0.752 522 V HN 0.194 nan 8.190 nan 0.000 0.472 523 M N 0.932 120.539 119.600 0.011 0.000 2.246 523 M HA 0.307 4.787 4.480 -0.001 0.000 0.350 523 M C 1.436 177.768 176.300 0.052 0.000 1.406 523 M CA 1.010 56.338 55.300 0.046 0.000 1.089 523 M CB -0.795 31.834 32.600 0.049 0.000 1.782 523 M HN 0.457 nan 8.290 nan 0.000 0.457 524 G N 2.399 111.238 108.800 0.065 0.000 2.179 524 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.260 524 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.260 524 G C 0.617 175.541 174.900 0.040 0.000 0.977 524 G CA 0.831 45.964 45.100 0.056 0.000 0.641 524 G HN 0.915 nan 8.290 nan 0.000 0.533 525 A N -2.021 120.821 122.820 0.037 0.000 1.921 525 A HA 0.544 4.864 4.320 -0.001 0.000 0.202 525 A C 1.950 179.553 177.584 0.031 0.000 1.721 525 A CA 1.824 53.878 52.037 0.028 0.000 1.025 525 A CB -0.134 18.878 19.000 0.019 0.000 1.060 525 A HN 0.916 nan 8.150 nan 0.000 0.535 526 C N -1.572 117.753 119.300 0.043 0.000 3.270 526 C HA 0.561 5.021 4.460 -0.001 0.000 0.369 526 C C 0.588 175.612 174.990 0.058 0.000 1.326 526 C CA -0.264 58.782 59.018 0.048 0.000 1.846 526 C CB -0.616 27.157 27.740 0.056 0.000 2.534 526 C HN 0.660 nan 8.230 nan 0.000 0.649 527 C N 0.941 120.283 119.300 0.070 0.000 3.239 527 C HA 0.638 5.097 4.460 -0.001 0.000 0.329 527 C C -1.803 173.230 174.990 0.072 0.000 1.252 527 C CA -0.233 58.828 59.018 0.073 0.000 1.323 527 C CB 1.111 28.910 27.740 0.099 0.000 1.663 527 C HN 0.515 nan 8.230 nan 0.000 0.487 528 E N 1.569 121.803 120.200 0.056 0.000 2.339 528 E HA 0.531 4.880 4.350 -0.001 0.000 0.262 528 E C -0.379 176.253 176.600 0.054 0.000 0.934 528 E CA -0.453 55.978 56.400 0.052 0.000 0.802 528 E CB 0.521 30.234 29.700 0.021 0.000 1.275 528 E HN 0.615 nan 8.360 nan 0.000 0.427 529 N N -0.568 118.170 118.700 0.063 0.000 2.699 529 N HA -0.150 4.590 4.740 -0.001 0.000 0.256 529 N C -0.982 174.551 175.510 0.039 0.000 0.993 529 N CA 0.451 53.535 53.050 0.057 0.000 0.759 529 N CB -1.641 36.875 38.487 0.048 0.000 0.906 529 N HN 0.177 nan 8.380 nan 0.000 0.541 530 V N 1.189 121.129 119.914 0.043 0.000 2.521 530 V HA 0.098 4.217 4.120 -0.001 0.000 0.286 530 V C 1.908 177.998 176.094 -0.006 0.000 1.034 530 V CA 0.065 62.395 62.300 0.051 0.000 1.045 530 V CB 0.850 32.733 31.823 0.099 0.000 0.974 530 V HN 0.443 nan 8.190 nan 0.000 0.480 531 I N 1.354 121.933 120.570 0.015 0.000 4.147 531 I HA 0.760 4.929 4.170 -0.001 0.000 0.329 531 I C 0.633 176.754 176.117 0.006 0.000 1.424 531 I CA 0.291 61.566 61.300 -0.043 0.000 1.127 531 I CB 0.532 38.504 38.000 -0.046 0.000 1.128 531 I HN 0.733 nan 8.210 nan 0.000 0.417 532 G N 1.552 110.447 108.800 0.158 0.000 2.373 532 G HA2 0.197 4.156 3.960 -0.001 0.000 0.250 532 G HA3 0.197 4.156 3.960 -0.001 0.000 0.250 532 G C -1.846 173.221 174.900 0.278 0.000 1.304 532 G CA -0.217 45.046 45.100 0.271 0.000 0.948 532 G HN 0.436 nan 8.290 nan 0.000 0.474 533 Y N -2.421 117.899 120.300 0.034 0.000 2.615 533 Y HA 0.875 5.424 4.550 -0.001 0.000 0.341 533 Y C -0.564 175.293 175.900 -0.073 0.000 1.089 533 Y CA -1.862 56.158 58.100 -0.132 0.000 1.049 533 Y CB 2.030 40.206 38.460 -0.475 0.000 1.296 533 Y HN 0.756 nan 8.280 nan 0.000 0.470 534 M N 3.799 123.450 119.600 0.084 0.000 2.044 534 M HA 0.581 5.060 4.480 -0.001 0.000 0.333 534 M C -3.022 173.346 176.300 0.112 0.000 1.004 534 M CA -3.072 52.252 55.300 0.039 0.000 0.954 534 M CB 0.753 33.368 32.600 0.026 0.000 1.468 534 M HN 0.481 nan 8.290 nan 0.000 0.414 535 P HA 0.277 nan 4.420 nan 0.000 0.271 535 P C -1.165 176.173 177.300 0.063 0.000 1.226 535 P CA -0.079 63.098 63.100 0.128 0.000 0.765 535 P CB 0.269 32.051 31.700 0.137 0.000 0.835 536 I N 5.078 125.679 120.570 0.051 0.000 2.382 536 I HA 0.280 4.449 4.170 -0.001 0.000 0.286 536 I C -2.142 173.993 176.117 0.030 0.000 1.002 536 I CA -2.962 58.358 61.300 0.034 0.000 1.135 536 I CB 0.997 39.016 38.000 0.030 0.000 1.288 536 I HN 0.147 nan 8.210 nan 0.000 0.448 537 P HA 0.076 nan 4.420 nan 0.000 0.264 537 P C -0.549 176.764 177.300 0.020 0.000 1.183 537 P CA 0.068 63.182 63.100 0.022 0.000 0.763 537 P CB 0.634 32.344 31.700 0.017 0.000 0.807 538 V N 3.389 123.315 119.914 0.020 0.000 2.407 538 V HA 0.627 4.746 4.120 -0.001 0.000 0.291 538 V C 0.706 176.811 176.094 0.017 0.000 1.018 538 V CA -0.313 61.998 62.300 0.019 0.000 0.842 538 V CB 1.608 33.442 31.823 0.019 0.000 0.996 538 V HN 0.758 nan 8.190 nan 0.000 0.426 539 G N 2.536 111.347 108.800 0.017 0.000 2.509 539 G HA2 0.641 4.600 3.960 -0.001 0.000 0.328 539 G HA3 0.641 4.600 3.960 -0.001 0.000 0.328 539 G C -1.240 173.671 174.900 0.019 0.000 1.194 539 G CA -0.679 44.431 45.100 0.017 0.000 0.967 539 G HN 0.622 nan 8.290 nan 0.000 0.488 540 V N -0.032 119.894 119.914 0.020 0.000 2.459 540 V HA 0.773 4.892 4.120 -0.001 0.000 0.295 540 V C -0.153 175.956 176.094 0.025 0.000 1.029 540 V CA -0.542 61.773 62.300 0.024 0.000 0.874 540 V CB 1.337 33.175 31.823 0.025 0.000 0.985 540 V HN 1.231 nan 8.190 nan 0.000 0.438 541 A N 4.853 127.690 122.820 0.029 0.000 2.285 541 A HA 0.989 5.308 4.320 -0.001 0.000 0.310 541 A C 0.115 177.723 177.584 0.041 0.000 1.266 541 A CA 0.296 52.351 52.037 0.030 0.000 0.832 541 A CB 0.871 19.886 19.000 0.025 0.000 1.163 541 A HN 1.908 nan 8.150 nan 0.000 0.499 542 G N 1.949 110.772 108.800 0.038 0.000 2.320 542 G HA2 0.588 4.548 3.960 -0.001 0.000 0.296 542 G HA3 0.588 4.548 3.960 -0.001 0.000 0.296 542 G C -3.461 171.458 174.900 0.031 0.000 1.306 542 G CA -0.565 44.562 45.100 0.046 0.000 0.836 542 G HN 0.549 nan 8.290 nan 0.000 0.517 543 P HA 0.455 nan 4.420 nan 0.000 0.279 543 P C -0.749 176.585 177.300 0.058 0.000 1.239 543 P CA -0.390 62.733 63.100 0.039 0.000 0.789 543 P CB 1.757 33.465 31.700 0.013 0.000 0.933 544 L N 4.617 125.902 121.223 0.103 0.000 2.261 544 L HA 0.283 4.622 4.340 -0.001 0.000 0.289 544 L C -0.665 176.297 176.870 0.153 0.000 1.059 544 L CA -0.358 54.556 54.840 0.124 0.000 0.816 544 L CB -0.045 42.104 42.059 0.150 0.000 1.191 544 L HN 0.366 nan 8.230 nan 0.000 0.431 545 C N 6.400 125.757 119.300 0.096 0.000 2.256 545 C HA 0.568 5.027 4.460 -0.001 0.000 0.333 545 C C -0.080 174.976 174.990 0.110 0.000 1.183 545 C CA -0.648 58.419 59.018 0.081 0.000 1.692 545 C CB -0.745 27.019 27.740 0.040 0.000 2.274 545 C HN 0.708 nan 8.230 nan 0.000 0.509 546 L N 4.432 125.763 121.223 0.179 0.000 2.439 546 L HA 0.469 4.808 4.340 -0.001 0.000 0.270 546 L C -0.287 176.695 176.870 0.186 0.000 0.972 546 L CA 0.493 55.444 54.840 0.185 0.000 0.836 546 L CB 0.973 43.167 42.059 0.225 0.000 1.255 546 L HN 0.691 nan 8.230 nan 0.000 0.404 547 D N 4.204 124.670 120.400 0.110 0.000 2.689 547 D HA -0.242 4.397 4.640 -0.001 0.000 0.237 547 D C 0.213 176.555 176.300 0.071 0.000 1.148 547 D CA 1.318 55.370 54.000 0.088 0.000 0.656 547 D CB -0.484 40.376 40.800 0.100 0.000 1.050 547 D HN 0.985 nan 8.370 nan 0.000 0.426 548 E N -2.354 117.875 120.200 0.049 0.000 2.971 548 E HA -0.288 4.062 4.350 -0.001 0.000 0.278 548 E C 0.158 176.750 176.600 -0.014 0.000 1.009 548 E CA 1.262 57.672 56.400 0.018 0.000 0.862 548 E CB -0.702 29.006 29.700 0.014 0.000 1.436 548 E HN 0.552 nan 8.360 nan 0.000 0.434 549 K N 0.170 120.555 120.400 -0.024 0.000 2.346 549 K HA 0.555 4.875 4.320 -0.001 0.000 0.238 549 K C -0.329 176.137 176.600 -0.224 0.000 1.039 549 K CA -0.833 55.352 56.287 -0.169 0.000 0.861 549 K CB 1.606 33.939 32.500 -0.278 0.000 1.278 549 K HN -0.043 nan 8.250 nan 0.000 0.460 550 E N 0.932 120.881 120.200 -0.417 0.000 2.222 550 E HA 0.409 4.758 4.350 -0.001 0.000 0.267 550 E C -1.337 174.916 176.600 -0.578 0.000 0.884 550 E CA -0.608 55.606 56.400 -0.310 0.000 0.764 550 E CB 1.639 31.241 29.700 -0.163 0.000 1.169 550 E HN 0.266 nan 8.360 nan 0.000 0.413 551 F N 1.195 121.147 119.950 0.002 0.000 2.547 551 F HA 0.214 4.741 4.527 -0.001 0.000 0.316 551 F C 0.060 175.862 175.800 0.002 0.000 1.121 551 F CA -1.035 56.966 58.000 0.002 0.000 0.911 551 F CB 1.892 40.894 39.000 0.003 0.000 1.179 551 F HN 0.090 nan 8.300 nan 0.000 0.443 552 Q N 3.484 123.388 119.800 0.173 0.000 2.390 552 Q HA 0.358 4.698 4.340 -0.001 0.000 0.249 552 Q C -0.689 175.377 176.000 0.110 0.000 0.996 552 Q CA -0.468 55.399 55.803 0.106 0.000 0.899 552 Q CB 1.918 30.692 28.738 0.060 0.000 1.216 552 Q HN 0.388 nan 8.270 nan 0.000 0.465 553 V N 5.829 125.796 119.914 0.089 0.000 2.385 553 V HA 0.257 4.377 4.120 -0.001 0.000 0.269 553 V C -1.941 174.177 176.094 0.040 0.000 1.043 553 V CA -1.627 60.709 62.300 0.060 0.000 0.906 553 V CB 0.979 32.826 31.823 0.040 0.000 0.995 553 V HN 0.540 nan 8.190 nan 0.000 0.467 554 P HA 0.407 nan 4.420 nan 0.000 0.280 554 P C -0.912 176.403 177.300 0.025 0.000 1.244 554 P CA -0.354 62.763 63.100 0.028 0.000 0.784 554 P CB 0.972 32.688 31.700 0.027 0.000 0.913 555 M N 2.224 121.837 119.600 0.022 0.000 2.267 555 M HA 0.527 5.006 4.480 -0.001 0.000 0.289 555 M C -0.638 175.674 176.300 0.020 0.000 1.043 555 M CA -0.682 54.629 55.300 0.019 0.000 0.928 555 M CB 2.718 35.325 32.600 0.011 0.000 1.613 555 M HN 0.279 nan 8.290 nan 0.000 0.450 556 A N 2.450 125.284 122.820 0.023 0.000 2.273 556 A HA 0.779 5.098 4.320 -0.001 0.000 0.320 556 A C -0.375 177.220 177.584 0.019 0.000 1.358 556 A CA -0.444 51.607 52.037 0.023 0.000 0.910 556 A CB 0.789 19.806 19.000 0.028 0.000 1.159 556 A HN 0.755 nan 8.150 nan 0.000 0.526 557 T N 0.104 114.668 114.554 0.016 0.000 2.853 557 T HA 0.543 4.893 4.350 -0.001 0.000 0.311 557 T C 0.489 175.196 174.700 0.012 0.000 1.307 557 T CA 0.395 62.503 62.100 0.012 0.000 1.019 557 T CB 1.474 70.348 68.868 0.009 0.000 1.264 557 T HN 0.988 nan 8.240 nan 0.000 0.497 558 T N -0.510 114.050 114.554 0.010 0.000 3.132 558 T HA 0.362 4.712 4.350 -0.001 0.000 0.274 558 T C 0.266 174.971 174.700 0.008 0.000 1.011 558 T CA -0.307 61.798 62.100 0.008 0.000 0.899 558 T CB -0.111 68.761 68.868 0.006 0.000 1.089 558 T HN 0.611 nan 8.240 nan 0.000 0.543 559 E N 1.624 121.830 120.200 0.011 0.000 2.089 559 E HA 0.495 4.844 4.350 -0.001 0.000 0.284 559 E C 0.704 177.313 176.600 0.014 0.000 1.023 559 E CA -0.735 55.673 56.400 0.014 0.000 0.819 559 E CB 0.247 29.960 29.700 0.021 0.000 1.076 559 E HN 0.481 nan 8.360 nan 0.000 0.396 560 G N 2.898 111.704 108.800 0.009 0.000 2.321 560 G HA2 -0.026 3.934 3.960 -0.001 0.000 0.237 560 G HA3 -0.026 3.934 3.960 -0.001 0.000 0.237 560 G C 0.610 175.516 174.900 0.010 0.000 1.282 560 G CA 0.073 45.177 45.100 0.007 0.000 0.886 560 G HN 0.968 nan 8.290 nan 0.000 0.528 561 C N 1.007 120.313 119.300 0.010 0.000 5.538 561 C HA -0.202 4.258 4.460 -0.001 0.000 0.254 561 C C 2.339 177.345 174.990 0.027 0.000 1.712 561 C CA 0.603 59.628 59.018 0.011 0.000 1.530 561 C CB -2.033 25.708 27.740 0.002 0.000 2.410 561 C HN 0.869 nan 8.230 nan 0.000 0.564 562 L N 1.591 122.836 121.223 0.037 0.000 1.994 562 L HA -0.053 4.286 4.340 -0.001 0.000 0.208 562 L C 2.287 179.186 176.870 0.049 0.000 1.071 562 L CA 2.700 57.576 54.840 0.060 0.000 0.745 562 L CB -0.658 41.432 42.059 0.052 0.000 0.892 562 L HN 0.334 nan 8.230 nan 0.000 0.431 563 V N 0.076 120.007 119.914 0.029 0.000 2.358 563 V HA -0.253 3.866 4.120 -0.001 0.000 0.246 563 V C 2.788 178.897 176.094 0.024 0.000 1.047 563 V CA 1.574 63.888 62.300 0.023 0.000 1.035 563 V CB -1.292 30.542 31.823 0.018 0.000 0.658 563 V HN 0.618 nan 8.190 nan 0.000 0.452 564 A N -0.843 121.990 122.820 0.021 0.000 1.898 564 A HA -0.220 4.099 4.320 -0.001 0.000 0.216 564 A C 2.551 180.148 177.584 0.021 0.000 1.181 564 A CA 2.130 54.177 52.037 0.017 0.000 0.620 564 A CB -0.752 18.254 19.000 0.009 0.000 0.819 564 A HN 0.469 nan 8.150 nan 0.000 0.442 565 S N -0.904 114.814 115.700 0.030 0.000 2.368 565 S HA -0.143 4.327 4.470 -0.001 0.000 0.225 565 S C 2.065 176.696 174.600 0.051 0.000 1.030 565 S CA 2.224 60.447 58.200 0.038 0.000 0.999 565 S CB -0.543 62.688 63.200 0.053 0.000 0.844 565 S HN 0.631 nan 8.310 nan 0.000 0.459 566 T N 2.268 116.856 114.554 0.057 0.000 2.777 566 T HA -0.057 4.293 4.350 -0.001 0.000 0.266 566 T C 1.851 176.571 174.700 0.033 0.000 1.040 566 T CA 1.132 63.261 62.100 0.047 0.000 1.141 566 T CB -0.595 68.290 68.868 0.029 0.000 0.868 566 T HN 0.492 nan 8.240 nan 0.000 0.444 567 N N 1.011 119.728 118.700 0.028 0.000 2.149 567 N HA -0.149 4.590 4.740 -0.001 0.000 0.188 567 N C 2.150 177.673 175.510 0.021 0.000 1.019 567 N CA 1.010 54.074 53.050 0.024 0.000 0.857 567 N CB -0.075 38.424 38.487 0.020 0.000 0.997 567 N HN 0.342 nan 8.380 nan 0.000 0.426 568 R N 0.115 120.627 120.500 0.020 0.000 2.075 568 R HA -0.075 4.265 4.340 -0.001 0.000 0.232 568 R C 2.277 178.588 176.300 0.018 0.000 1.126 568 R CA 1.553 57.662 56.100 0.016 0.000 0.963 568 R CB -0.566 29.742 30.300 0.013 0.000 0.858 568 R HN 0.211 nan 8.270 nan 0.000 0.435 569 G N 0.190 109.004 108.800 0.024 0.000 2.442 569 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.219 569 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.219 569 G C 1.524 176.436 174.900 0.020 0.000 1.141 569 G CA 1.007 46.121 45.100 0.023 0.000 0.763 569 G HN 0.432 nan 8.290 nan 0.000 0.554 570 C N -0.156 119.157 119.300 0.023 0.000 2.425 570 C HA 0.064 4.523 4.460 -0.001 0.000 0.277 570 C C 2.837 177.841 174.990 0.022 0.000 1.280 570 C CA 0.945 59.979 59.018 0.026 0.000 1.744 570 C CB -0.634 27.125 27.740 0.032 0.000 1.989 570 C HN 0.509 nan 8.230 nan 0.000 0.491 571 R N 1.836 122.347 120.500 0.018 0.000 2.075 571 R HA 0.009 4.348 4.340 -0.001 0.000 0.232 571 R C 2.131 178.438 176.300 0.012 0.000 1.126 571 R CA 2.064 58.173 56.100 0.015 0.000 0.963 571 R CB -0.825 29.482 30.300 0.012 0.000 0.858 571 R HN 0.400 nan 8.270 nan 0.000 0.435 572 A N 0.592 123.419 122.820 0.011 0.000 1.877 572 A HA -0.091 4.229 4.320 -0.001 0.000 0.216 572 A C 2.326 179.915 177.584 0.008 0.000 1.186 572 A CA 1.666 53.709 52.037 0.009 0.000 0.620 572 A CB -0.656 18.349 19.000 0.007 0.000 0.822 572 A HN 0.370 nan 8.150 nan 0.000 0.443 573 I N -0.235 120.340 120.570 0.009 0.000 2.208 573 I HA -0.247 3.922 4.170 -0.001 0.000 0.245 573 I C 2.675 178.800 176.117 0.014 0.000 1.097 573 I CA 1.230 62.535 61.300 0.009 0.000 1.363 573 I CB -0.571 37.435 38.000 0.011 0.000 1.051 573 I HN 0.415 nan 8.210 nan 0.000 0.413 574 G N 0.699 109.509 108.800 0.017 0.000 2.418 574 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.217 574 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.217 574 G C 1.635 176.542 174.900 0.013 0.000 1.158 574 G CA 0.400 45.510 45.100 0.016 0.000 0.771 574 G HN 0.302 nan 8.290 nan 0.000 0.545 575 L N 0.762 121.992 121.223 0.011 0.000 2.552 575 L HA 0.172 4.511 4.340 -0.001 0.000 0.227 575 L C 2.393 179.270 176.870 0.011 0.000 1.146 575 L CA 0.365 55.211 54.840 0.010 0.000 0.858 575 L CB 0.197 42.261 42.059 0.009 0.000 0.969 575 L HN 0.301 nan 8.230 nan 0.000 0.451 576 G N -1.481 107.326 108.800 0.012 0.000 3.523 576 G HA2 0.354 4.313 3.960 -0.001 0.000 0.270 576 G HA3 0.354 4.313 3.960 -0.001 0.000 0.270 576 G C 1.171 176.082 174.900 0.018 0.000 1.134 576 G CA 0.384 45.492 45.100 0.015 0.000 0.825 576 G HN 0.378 nan 8.290 nan 0.000 0.534 577 G N -1.194 107.616 108.800 0.017 0.000 2.179 577 G HA2 0.224 4.183 3.960 -0.001 0.000 0.260 577 G HA3 0.224 4.183 3.960 -0.001 0.000 0.260 577 G C 1.067 175.979 174.900 0.021 0.000 0.977 577 G CA 0.618 45.729 45.100 0.019 0.000 0.641 577 G HN 2.188 nan 8.290 nan 0.000 0.533 578 G N -1.122 107.690 108.800 0.021 0.000 2.685 578 G HA2 0.468 4.427 3.960 -0.001 0.000 0.387 578 G HA3 0.468 4.427 3.960 -0.001 0.000 0.387 578 G C 0.083 174.998 174.900 0.025 0.000 1.324 578 G CA 0.832 45.948 45.100 0.025 0.000 0.878 578 G HN 2.228 nan 8.290 nan 0.000 0.527 579 A N -0.568 122.271 122.820 0.032 0.000 2.311 579 A HA 0.951 5.270 4.320 -0.001 0.000 0.334 579 A C 0.333 177.938 177.584 0.035 0.000 1.139 579 A CA 0.576 52.627 52.037 0.023 0.000 0.830 579 A CB 1.625 20.635 19.000 0.017 0.000 1.234 579 A HN 1.880 nan 8.150 nan 0.000 0.483 580 S N -0.018 115.699 115.700 0.029 0.000 2.536 580 S HA 0.831 5.300 4.470 -0.001 0.000 0.298 580 S C -0.354 174.261 174.600 0.025 0.000 1.083 580 S CA -0.249 57.972 58.200 0.035 0.000 0.995 580 S CB 1.627 64.852 63.200 0.042 0.000 1.058 580 S HN 1.464 nan 8.310 nan 0.000 0.488 581 S N 1.934 117.649 115.700 0.025 0.000 2.570 581 S HA 0.795 5.265 4.470 -0.001 0.000 0.270 581 S C -1.743 172.865 174.600 0.012 0.000 1.149 581 S CA -1.125 57.083 58.200 0.012 0.000 0.837 581 S CB 1.558 64.758 63.200 -0.001 0.000 1.124 581 S HN 0.519 nan 8.310 nan 0.000 0.465 582 R N 0.866 121.368 120.500 0.004 0.000 2.604 582 R HA 0.499 4.838 4.340 -0.001 0.000 0.281 582 R C -1.540 174.756 176.300 -0.008 0.000 1.020 582 R CA -0.685 55.416 56.100 0.002 0.000 0.899 582 R CB 1.922 32.224 30.300 0.004 0.000 1.205 582 R HN 0.633 nan 8.270 nan 0.000 0.450 583 V N 5.110 125.019 119.914 -0.009 0.000 2.455 583 V HA 0.148 4.267 4.120 -0.001 0.000 0.273 583 V C 1.584 177.669 176.094 -0.015 0.000 1.045 583 V CA 0.038 62.330 62.300 -0.013 0.000 0.976 583 V CB 0.938 32.754 31.823 -0.012 0.000 0.993 583 V HN 0.632 nan 8.190 nan 0.000 0.475 584 L N 4.111 125.320 121.223 -0.023 0.000 2.354 584 L HA 0.518 4.857 4.340 -0.001 0.000 0.212 584 L C 0.877 177.730 176.870 -0.027 0.000 1.091 584 L CA 0.797 55.620 54.840 -0.028 0.000 0.828 584 L CB 0.024 42.058 42.059 -0.042 0.000 0.973 584 L HN 0.753 nan 8.230 nan 0.000 0.461 585 A N -0.923 121.882 122.820 -0.025 0.000 2.608 585 A HA 0.601 4.921 4.320 -0.001 0.000 0.292 585 A C -1.954 175.622 177.584 -0.014 0.000 1.066 585 A CA -0.440 51.584 52.037 -0.021 0.000 0.676 585 A CB 1.693 20.675 19.000 -0.031 0.000 1.277 585 A HN -0.063 nan 8.150 nan 0.000 0.413 586 D N -0.322 120.075 120.400 -0.005 0.000 2.764 586 D HA 0.563 5.202 4.640 -0.001 0.000 0.227 586 D C -0.562 175.747 176.300 0.015 0.000 1.347 586 D CA 0.954 54.955 54.000 0.002 0.000 0.953 586 D CB 1.581 42.381 40.800 0.001 0.000 1.476 586 D HN 1.578 nan 8.370 nan 0.000 0.585 587 G N 2.559 111.371 108.800 0.020 0.000 1.824 587 G HA2 0.345 4.305 3.960 -0.001 0.000 0.294 587 G HA3 0.345 4.305 3.960 -0.001 0.000 0.294 587 G C -0.738 174.190 174.900 0.046 0.000 1.796 587 G CA -0.893 44.230 45.100 0.040 0.000 0.919 587 G HN 0.357 nan 8.290 nan 0.000 0.595 588 M N 2.554 122.192 119.600 0.063 0.000 2.245 588 M HA 0.701 5.180 4.480 -0.001 0.000 0.330 588 M C 0.794 177.157 176.300 0.105 0.000 1.098 588 M CA -0.010 55.334 55.300 0.072 0.000 1.172 588 M CB 0.752 33.396 32.600 0.072 0.000 1.467 588 M HN 0.863 nan 8.290 nan 0.000 0.454 589 T N 1.837 116.452 114.554 0.102 0.000 2.901 589 T HA 0.883 5.232 4.350 -0.001 0.000 0.293 589 T C -0.979 173.818 174.700 0.161 0.000 1.084 589 T CA -1.029 61.152 62.100 0.135 0.000 1.008 589 T CB 1.697 70.614 68.868 0.082 0.000 1.170 589 T HN 0.787 nan 8.240 nan 0.000 0.509 590 R N -0.247 120.394 120.500 0.234 0.000 2.604 590 R HA 0.688 5.028 4.340 -0.001 0.000 0.281 590 R C -0.482 176.024 176.300 0.343 0.000 1.020 590 R CA -0.436 55.808 56.100 0.240 0.000 0.899 590 R CB 1.787 32.215 30.300 0.212 0.000 1.205 590 R HN 1.139 nan 8.270 nan 0.000 0.450 591 G N 4.927 113.916 108.800 0.314 0.000 4.782 591 G HA2 0.322 4.281 3.960 -0.001 0.000 0.327 591 G HA3 0.322 4.281 3.960 -0.001 0.000 0.327 591 G C -2.512 172.621 174.900 0.389 0.000 1.466 591 G CA -1.153 44.198 45.100 0.418 0.000 1.017 591 G HN 0.464 nan 8.290 nan 0.000 0.543 592 P HA 0.156 nan 4.420 nan 0.000 0.270 592 P C -0.169 177.222 177.300 0.153 0.000 1.223 592 P CA -0.109 63.130 63.100 0.230 0.000 0.785 592 P CB 2.276 34.109 31.700 0.222 0.000 0.923 593 V N 2.848 122.779 119.914 0.028 0.000 2.495 593 V HA 0.460 4.580 4.120 -0.001 0.000 0.298 593 V C -0.177 175.815 176.094 -0.171 0.000 1.031 593 V CA -0.703 61.452 62.300 -0.241 0.000 0.871 593 V CB 1.505 33.118 31.823 -0.350 0.000 0.988 593 V HN 0.459 nan 8.190 nan 0.000 0.432 594 V N 5.025 124.807 119.914 -0.219 0.000 3.046 594 V HA 0.797 4.916 4.120 -0.001 0.000 0.316 594 V C -0.623 175.372 176.094 -0.165 0.000 1.104 594 V CA -1.035 61.190 62.300 -0.125 0.000 1.006 594 V CB 2.157 33.948 31.823 -0.052 0.000 1.058 594 V HN 0.939 nan 8.190 nan 0.000 0.440 595 R N 2.535 122.976 120.500 -0.097 0.000 2.686 595 R HA 0.732 5.071 4.340 -0.001 0.000 0.286 595 R C -1.560 174.706 176.300 -0.056 0.000 0.969 595 R CA -0.860 55.188 56.100 -0.086 0.000 0.898 595 R CB 2.036 32.300 30.300 -0.061 0.000 1.183 595 R HN 0.536 nan 8.270 nan 0.000 0.456 596 L N 2.124 123.311 121.223 -0.061 0.000 2.304 596 L HA 0.423 4.762 4.340 -0.001 0.000 0.268 596 L C -1.579 175.276 176.870 -0.024 0.000 1.010 596 L CA -2.553 52.261 54.840 -0.043 0.000 0.813 596 L CB 1.585 43.600 42.059 -0.073 0.000 1.315 596 L HN 0.311 nan 8.230 nan 0.000 0.445 597 P HA -0.065 nan 4.420 nan 0.000 0.216 597 P C -0.107 177.189 177.300 -0.006 0.000 1.150 597 P CA 1.395 64.493 63.100 -0.003 0.000 0.837 597 P CB 0.325 32.028 31.700 0.005 0.000 0.786 598 R N -2.799 117.695 120.500 -0.010 0.000 2.836 598 R HA 0.553 4.892 4.340 -0.001 0.000 0.269 598 R C 0.842 177.132 176.300 -0.018 0.000 1.010 598 R CA -0.589 55.506 56.100 -0.009 0.000 0.930 598 R CB 0.299 30.599 30.300 -0.002 0.000 1.218 598 R HN -0.171 nan 8.270 nan 0.000 0.473 599 A N 0.301 123.113 122.820 -0.013 0.000 1.972 599 A HA -0.127 4.192 4.320 -0.001 0.000 0.219 599 A C 1.790 179.363 177.584 -0.017 0.000 1.169 599 A CA 1.623 53.651 52.037 -0.016 0.000 0.635 599 A CB -0.668 18.329 19.000 -0.005 0.000 0.810 599 A HN 0.714 nan 8.150 nan 0.000 0.446 600 C N -0.161 119.134 119.300 -0.008 0.000 2.425 600 C HA -0.088 4.372 4.460 -0.001 0.000 0.277 600 C C 2.268 177.252 174.990 -0.009 0.000 1.280 600 C CA 0.991 60.007 59.018 -0.003 0.000 1.744 600 C CB -1.038 26.706 27.740 0.007 0.000 1.989 600 C HN 0.608 nan 8.230 nan 0.000 0.491 601 D N 1.205 121.594 120.400 -0.019 0.000 2.123 601 D HA -0.083 4.557 4.640 -0.001 0.000 0.200 601 D C 2.306 178.539 176.300 -0.112 0.000 0.976 601 D CA 1.829 55.806 54.000 -0.038 0.000 0.831 601 D CB -0.634 40.151 40.800 -0.025 0.000 0.974 601 D HN 0.604 nan 8.370 nan 0.000 0.469 602 S N 1.369 117.009 115.700 -0.100 0.000 2.382 602 S HA -0.114 4.355 4.470 -0.001 0.000 0.228 602 S C 2.251 176.780 174.600 -0.117 0.000 1.027 602 S CA 1.218 59.339 58.200 -0.131 0.000 0.991 602 S CB -0.465 62.677 63.200 -0.096 0.000 0.823 602 S HN 0.268 nan 8.310 nan 0.000 0.469 603 A N 1.900 124.680 122.820 -0.067 0.000 1.908 603 A HA -0.162 4.157 4.320 -0.001 0.000 0.218 603 A C 2.221 179.786 177.584 -0.031 0.000 1.181 603 A CA 1.717 53.730 52.037 -0.039 0.000 0.627 603 A CB -0.880 18.111 19.000 -0.014 0.000 0.818 603 A HN 0.673 nan 8.150 nan 0.000 0.445 604 E N -0.234 119.946 120.200 -0.035 0.000 2.077 604 E HA -0.135 4.214 4.350 -0.001 0.000 0.193 604 E C 1.911 178.476 176.600 -0.058 0.000 0.989 604 E CA 1.456 57.867 56.400 0.017 0.000 0.800 604 E CB -0.111 29.637 29.700 0.080 0.000 0.746 604 E HN 0.360 nan 8.360 nan 0.000 0.452 605 V N 1.579 121.282 119.914 -0.351 0.000 2.343 605 V HA -0.259 3.861 4.120 -0.001 0.000 0.247 605 V C 2.541 178.575 176.094 -0.100 0.000 1.051 605 V CA 2.120 64.089 62.300 -0.551 0.000 1.036 605 V CB -0.571 30.811 31.823 -0.736 0.000 0.654 605 V HN 0.280 nan 8.190 nan 0.000 0.451 606 K N 0.483 120.838 120.400 -0.075 0.000 2.063 606 K HA -0.216 4.104 4.320 -0.001 0.000 0.208 606 K C 2.157 178.781 176.600 0.039 0.000 1.048 606 K CA 1.782 58.060 56.287 -0.015 0.000 0.928 606 K CB -0.340 32.139 32.500 -0.036 0.000 0.713 606 K HN 0.423 nan 8.250 nan 0.000 0.442 607 A N 0.274 123.131 122.820 0.062 0.000 1.930 607 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 607 A C 1.915 179.587 177.584 0.147 0.000 1.175 607 A CA 1.292 53.378 52.037 0.081 0.000 0.627 607 A CB -1.000 18.050 19.000 0.083 0.000 0.815 607 A HN 0.735 nan 8.150 nan 0.000 0.443 608 W N 0.483 121.805 121.300 0.037 0.000 2.388 608 W HA -0.084 4.576 4.660 -0.001 0.000 0.294 608 W C 1.570 178.122 176.519 0.055 0.000 1.212 608 W CA 1.584 58.982 57.345 0.089 0.000 1.271 608 W CB -0.125 29.485 29.460 0.250 0.000 1.126 608 W HN 0.232 nan 8.180 nan 0.000 0.535 609 L N 0.403 121.816 121.223 0.317 0.000 2.275 609 L HA -0.133 4.207 4.340 -0.001 0.000 0.215 609 L C 1.936 178.802 176.870 -0.007 0.000 1.119 609 L CA 1.303 56.236 54.840 0.154 0.000 0.790 609 L CB -0.529 41.642 42.059 0.187 0.000 0.919 609 L HN 0.035 nan 8.230 nan 0.000 0.443 610 E N -0.828 119.351 120.200 -0.034 0.000 2.442 610 E HA -0.026 4.323 4.350 -0.001 0.000 0.195 610 E C 0.839 177.369 176.600 -0.116 0.000 1.030 610 E CA 0.262 56.608 56.400 -0.090 0.000 0.869 610 E CB 0.226 29.883 29.700 -0.071 0.000 0.857 610 E HN 0.460 nan 8.360 nan 0.000 0.505 611 T N -1.087 113.381 114.554 -0.144 0.000 2.860 611 T HA 0.040 4.390 4.350 -0.001 0.000 0.299 611 T C 1.515 176.118 174.700 -0.162 0.000 1.045 611 T CA -0.043 61.958 62.100 -0.164 0.000 1.071 611 T CB 1.641 70.382 68.868 -0.213 0.000 0.985 611 T HN 0.018 nan 8.240 nan 0.000 0.537 612 S N 0.606 116.237 115.700 -0.114 0.000 2.383 612 S HA -0.183 4.286 4.470 -0.001 0.000 0.227 612 S C 1.823 176.375 174.600 -0.079 0.000 1.026 612 S CA 0.927 59.095 58.200 -0.053 0.000 0.981 612 S CB -0.622 62.554 63.200 -0.039 0.000 0.818 612 S HN 0.907 nan 8.310 nan 0.000 0.472 613 E N 2.195 122.294 120.200 -0.168 0.000 2.072 613 E HA -0.034 4.315 4.350 -0.001 0.000 0.190 613 E C 2.209 178.555 176.600 -0.423 0.000 0.982 613 E CA 1.370 57.641 56.400 -0.215 0.000 0.803 613 E CB -1.315 28.283 29.700 -0.170 0.000 0.755 613 E HN 0.555 nan 8.360 nan 0.000 0.453 614 G N 0.702 109.045 108.800 -0.761 0.000 2.421 614 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.216 614 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.216 614 G C 1.407 175.857 174.900 -0.750 0.000 1.171 614 G CA 0.821 45.002 45.100 -1.532 0.000 0.775 614 G HN 0.355 nan 8.290 nan 0.000 0.543 615 F N 2.499 122.167 119.950 -0.469 0.000 2.171 615 F HA 0.129 4.655 4.527 -0.001 0.000 0.300 615 F C 2.691 178.411 175.800 -0.135 0.000 1.090 615 F CA 1.107 58.973 58.000 -0.224 0.000 1.293 615 F CB -0.248 38.650 39.000 -0.170 0.000 1.013 615 F HN 0.220 nan 8.300 nan 0.000 0.486 616 A N -0.243 122.429 122.820 -0.248 0.000 1.933 616 A HA -0.101 4.219 4.320 -0.001 0.000 0.218 616 A C 2.325 179.781 177.584 -0.212 0.000 1.175 616 A CA 1.814 53.698 52.037 -0.255 0.000 0.628 616 A CB -1.337 17.604 19.000 -0.098 0.000 0.814 616 A HN 0.270 nan 8.150 nan 0.000 0.444 617 V N 0.467 120.284 119.914 -0.162 0.000 2.358 617 V HA -0.204 3.916 4.120 -0.001 0.000 0.246 617 V C 2.398 178.502 176.094 0.017 0.000 1.047 617 V CA 1.593 63.875 62.300 -0.031 0.000 1.035 617 V CB -0.515 31.316 31.823 0.014 0.000 0.658 617 V HN 0.508 nan 8.190 nan 0.000 0.452 618 I N 0.182 120.740 120.570 -0.021 0.000 2.252 618 I HA -0.193 3.976 4.170 -0.001 0.000 0.245 618 I C 2.399 178.522 176.117 0.010 0.000 1.102 618 I CA 1.650 63.004 61.300 0.089 0.000 1.385 618 I CB -1.131 36.971 38.000 0.170 0.000 1.064 618 I HN 0.371 nan 8.210 nan 0.000 0.414 619 K N 1.203 121.432 120.400 -0.284 0.000 2.097 619 K HA -0.231 4.089 4.320 -0.001 0.000 0.206 619 K C 2.092 178.667 176.600 -0.041 0.000 1.049 619 K CA 1.570 57.683 56.287 -0.290 0.000 0.933 619 K CB -0.029 32.062 32.500 -0.683 0.000 0.717 619 K HN 0.269 nan 8.250 nan 0.000 0.442 620 E N -0.105 120.067 120.200 -0.046 0.000 2.051 620 E HA -0.208 4.142 4.350 -0.001 0.000 0.192 620 E C 1.778 178.416 176.600 0.064 0.000 0.991 620 E CA 1.148 57.557 56.400 0.016 0.000 0.799 620 E CB -0.146 29.562 29.700 0.014 0.000 0.748 620 E HN 0.442 nan 8.360 nan 0.000 0.449 621 A N 0.513 123.389 122.820 0.093 0.000 1.898 621 A HA -0.163 4.156 4.320 -0.001 0.000 0.216 621 A C 2.024 179.672 177.584 0.107 0.000 1.181 621 A CA 1.245 53.343 52.037 0.102 0.000 0.620 621 A CB -0.918 18.161 19.000 0.133 0.000 0.819 621 A HN 0.506 nan 8.150 nan 0.000 0.442 622 F N 1.071 121.029 119.950 0.014 0.000 2.102 622 F HA -0.200 4.326 4.527 -0.001 0.000 0.298 622 F C 1.568 177.374 175.800 0.010 0.000 1.105 622 F CA 2.161 60.168 58.000 0.011 0.000 1.239 622 F CB -0.063 38.973 39.000 0.060 0.000 0.991 622 F HN 0.233 nan 8.300 nan 0.000 0.474 623 D N -0.594 119.967 120.400 0.269 0.000 2.312 623 D HA -0.104 4.535 4.640 -0.001 0.000 0.211 623 D C 2.395 178.721 176.300 0.043 0.000 0.964 623 D CA 1.221 55.329 54.000 0.180 0.000 0.877 623 D CB -0.354 40.535 40.800 0.149 0.000 0.924 623 D HN 0.361 nan 8.370 nan 0.000 0.515 624 S N -0.583 115.125 115.700 0.013 0.000 2.522 624 S HA -0.099 4.370 4.470 -0.001 0.000 0.227 624 S C 1.865 176.434 174.600 -0.052 0.000 0.986 624 S CA 1.178 59.369 58.200 -0.015 0.000 0.929 624 S CB -0.563 62.636 63.200 -0.003 0.000 0.769 624 S HN 0.291 nan 8.310 nan 0.000 0.529 625 T N -1.534 112.961 114.554 -0.098 0.000 3.067 625 T HA 0.278 4.628 4.350 -0.001 0.000 0.261 625 T C 0.651 175.288 174.700 -0.105 0.000 1.110 625 T CA 0.441 62.465 62.100 -0.126 0.000 1.113 625 T CB -0.189 68.548 68.868 -0.218 0.000 0.917 625 T HN 0.447 nan 8.240 nan 0.000 0.499 626 S N 0.178 115.825 115.700 -0.089 0.000 2.565 626 S HA 0.344 4.814 4.470 -0.001 0.000 0.274 626 S C 0.736 175.281 174.600 -0.090 0.000 1.144 626 S CA -0.739 57.417 58.200 -0.074 0.000 0.849 626 S CB 1.426 64.606 63.200 -0.033 0.000 1.103 626 S HN 0.420 nan 8.310 nan 0.000 0.455 627 R N 1.474 121.853 120.500 -0.203 0.000 2.092 627 R HA 0.023 4.362 4.340 -0.001 0.000 0.231 627 R C 0.989 177.104 176.300 -0.307 0.000 1.119 627 R CA 1.746 57.655 56.100 -0.318 0.000 0.970 627 R CB -0.724 29.276 30.300 -0.500 0.000 0.864 627 R HN 0.599 nan 8.270 nan 0.000 0.440 628 F N 1.804 121.773 119.950 0.032 0.000 2.710 628 F HA 0.286 4.812 4.527 -0.001 0.000 0.298 628 F C 1.251 177.107 175.800 0.093 0.000 1.137 628 F CA -0.158 57.873 58.000 0.053 0.000 1.444 628 F CB 0.170 39.196 39.000 0.044 0.000 1.111 628 F HN 0.052 nan 8.300 nan 0.000 0.580 629 A N 1.334 124.287 122.820 0.221 0.000 2.541 629 A HA 0.338 4.657 4.320 -0.001 0.000 0.293 629 A C 0.081 177.861 177.584 0.326 0.000 1.307 629 A CA -0.020 52.187 52.037 0.283 0.000 0.978 629 A CB -0.369 18.678 19.000 0.079 0.000 1.111 629 A HN 0.163 nan 8.150 nan 0.000 0.535 630 R N 2.226 122.921 120.500 0.326 0.000 2.443 630 R HA 0.317 4.656 4.340 -0.001 0.000 0.287 630 R C -0.892 175.498 176.300 0.150 0.000 1.425 630 R CA -0.784 55.445 56.100 0.216 0.000 1.300 630 R CB 0.425 30.822 30.300 0.160 0.000 1.129 630 R HN 0.683 nan 8.270 nan 0.000 0.577 631 L N 2.341 123.600 121.223 0.060 0.000 2.559 631 L HA 0.047 4.387 4.340 -0.001 0.000 0.274 631 L C 0.182 177.094 176.870 0.069 0.000 1.205 631 L CA 1.024 55.757 54.840 -0.180 0.000 0.907 631 L CB 0.365 42.179 42.059 -0.408 0.000 1.153 631 L HN 0.573 nan 8.230 nan 0.000 0.490 632 Q N 2.559 122.396 119.800 0.062 0.000 2.162 632 Q HA 0.285 4.624 4.340 -0.001 0.000 0.197 632 Q C -0.419 175.643 176.000 0.103 0.000 1.013 632 Q CA -1.058 54.805 55.803 0.101 0.000 1.040 632 Q CB 0.552 29.312 28.738 0.038 0.000 1.114 632 Q HN 0.473 nan 8.270 nan 0.000 0.547 633 K N 0.731 121.092 120.400 -0.065 0.000 2.524 633 K HA -0.016 4.303 4.320 -0.001 0.000 0.279 633 K C -1.025 175.488 176.600 -0.145 0.000 0.993 633 K CA 0.063 56.184 56.287 -0.277 0.000 1.030 633 K CB 0.060 32.403 32.500 -0.262 0.000 0.891 633 K HN 0.305 nan 8.250 nan 0.000 0.488 634 L N 3.988 125.093 121.223 -0.197 0.000 2.371 634 L HA 0.263 4.603 4.340 -0.001 0.000 0.272 634 L C -0.452 176.380 176.870 -0.064 0.000 1.124 634 L CA 0.161 54.932 54.840 -0.115 0.000 0.816 634 L CB 0.649 42.638 42.059 -0.116 0.000 1.129 634 L HN 0.835 nan 8.230 nan 0.000 0.448 635 H N 1.201 120.228 119.070 -0.072 0.000 2.505 635 H HA 0.587 5.142 4.556 -0.001 0.000 0.338 635 H C -1.034 174.357 175.328 0.106 0.000 1.057 635 H CA -0.328 55.728 56.048 0.014 0.000 1.202 635 H CB 1.066 30.850 29.762 0.036 0.000 1.466 635 H HN 0.614 nan 8.280 nan 0.000 0.499 636 T N 3.261 117.856 114.554 0.068 0.000 2.893 636 T HA 0.423 4.772 4.350 -0.001 0.000 0.291 636 T C -1.217 173.529 174.700 0.076 0.000 1.028 636 T CA -0.742 61.405 62.100 0.078 0.000 0.995 636 T CB 1.517 70.362 68.868 -0.037 0.000 1.051 636 T HN 0.501 nan 8.240 nan 0.000 0.470 637 S N 2.271 117.975 115.700 0.007 0.000 2.572 637 S HA 0.657 5.126 4.470 -0.001 0.000 0.274 637 S C -1.081 173.542 174.600 0.039 0.000 1.150 637 S CA -0.653 57.555 58.200 0.013 0.000 0.944 637 S CB 0.541 63.736 63.200 -0.007 0.000 1.071 637 S HN 0.592 nan 8.310 nan 0.000 0.479 638 I N 3.386 123.983 120.570 0.044 0.000 2.428 638 I HA 0.635 4.804 4.170 -0.001 0.000 0.296 638 I C 0.130 176.301 176.117 0.090 0.000 0.985 638 I CA -0.575 60.757 61.300 0.054 0.000 1.260 638 I CB 1.723 39.729 38.000 0.010 0.000 1.389 638 I HN 0.768 nan 8.210 nan 0.000 0.484 639 A N 5.062 127.958 122.820 0.128 0.000 2.702 639 A HA 0.654 4.973 4.320 -0.001 0.000 0.305 639 A C 0.351 177.978 177.584 0.071 0.000 1.213 639 A CA 0.129 52.234 52.037 0.115 0.000 0.745 639 A CB 0.433 19.549 19.000 0.193 0.000 1.161 639 A HN 1.063 nan 8.150 nan 0.000 0.445 640 G N 3.010 111.832 108.800 0.037 0.000 2.591 640 G HA2 -0.396 3.563 3.960 -0.001 0.000 0.298 640 G HA3 -0.396 3.563 3.960 -0.001 0.000 0.298 640 G C 1.177 176.076 174.900 -0.001 0.000 1.195 640 G CA 0.973 46.084 45.100 0.018 0.000 0.989 640 G HN 1.591 nan 8.290 nan 0.000 0.551 641 R N 1.344 121.838 120.500 -0.009 0.000 2.299 641 R HA 0.136 4.475 4.340 -0.001 0.000 0.197 641 R C 0.301 176.563 176.300 -0.063 0.000 0.971 641 R CA 0.602 56.682 56.100 -0.032 0.000 1.030 641 R CB -0.301 29.984 30.300 -0.025 0.000 0.932 641 R HN 0.403 nan 8.270 nan 0.000 0.477 642 N N 1.580 120.243 118.700 -0.061 0.000 2.518 642 N HA 0.157 4.896 4.740 -0.001 0.000 0.266 642 N C -1.125 174.266 175.510 -0.198 0.000 1.196 642 N CA -0.213 52.739 53.050 -0.163 0.000 0.947 642 N CB 1.262 39.674 38.487 -0.125 0.000 1.098 642 N HN 0.126 nan 8.380 nan 0.000 0.450 643 L N 2.692 123.701 121.223 -0.356 0.000 2.441 643 L HA 0.402 4.742 4.340 -0.001 0.000 0.270 643 L C -1.815 174.779 176.870 -0.460 0.000 0.973 643 L CA -0.635 54.039 54.840 -0.277 0.000 0.842 643 L CB 0.762 42.717 42.059 -0.174 0.000 1.239 643 L HN 0.412 nan 8.230 nan 0.000 0.406 644 Y N 5.804 125.961 120.300 -0.239 0.000 2.341 644 Y HA 0.621 5.171 4.550 -0.001 0.000 0.340 644 Y C -0.017 175.711 175.900 -0.288 0.000 0.997 644 Y CA -0.404 57.473 58.100 -0.372 0.000 1.149 644 Y CB 1.148 39.060 38.460 -0.913 0.000 1.171 644 Y HN 0.386 nan 8.280 nan 0.000 0.494 645 I N 4.183 124.793 120.570 0.066 0.000 2.418 645 I HA 0.412 4.581 4.170 -0.001 0.000 0.287 645 I C -0.286 175.967 176.117 0.227 0.000 1.008 645 I CA -0.875 60.464 61.300 0.066 0.000 1.104 645 I CB 1.806 39.782 38.000 -0.040 0.000 1.264 645 I HN 0.465 nan 8.210 nan 0.000 0.438 646 R N 6.233 126.874 120.500 0.235 0.000 2.233 646 R HA 0.438 4.777 4.340 -0.001 0.000 0.334 646 R C -1.370 174.954 176.300 0.040 0.000 1.037 646 R CA -0.518 55.734 56.100 0.253 0.000 0.920 646 R CB 0.431 30.860 30.300 0.215 0.000 1.137 646 R HN 0.352 nan 8.270 nan 0.000 0.492 647 F N 2.522 122.561 119.950 0.148 0.000 2.420 647 F HA 0.226 4.752 4.527 -0.001 0.000 0.352 647 F C 0.618 176.435 175.800 0.028 0.000 1.108 647 F CA 0.012 58.042 58.000 0.051 0.000 1.162 647 F CB 1.317 40.382 39.000 0.108 0.000 1.118 647 F HN 0.374 nan 8.300 nan 0.000 0.510 648 Q N 2.561 122.416 119.800 0.091 0.000 2.337 648 Q HA 0.621 4.961 4.340 -0.001 0.000 0.270 648 Q C -1.183 174.840 176.000 0.039 0.000 1.043 648 Q CA -0.533 55.316 55.803 0.077 0.000 0.794 648 Q CB 2.000 30.765 28.738 0.044 0.000 1.281 648 Q HN 0.716 nan 8.270 nan 0.000 0.446 649 S N 2.829 118.600 115.700 0.119 0.000 2.550 649 S HA 0.539 5.008 4.470 -0.001 0.000 0.270 649 S C -1.031 173.655 174.600 0.143 0.000 1.145 649 S CA -0.778 57.510 58.200 0.147 0.000 0.852 649 S CB 1.280 64.657 63.200 0.294 0.000 1.119 649 S HN 0.735 nan 8.310 nan 0.000 0.465 650 R N 1.037 121.610 120.500 0.122 0.000 2.893 650 R HA 0.383 4.722 4.340 -0.001 0.000 0.279 650 R C 0.248 176.615 176.300 0.111 0.000 1.076 650 R CA 0.545 56.698 56.100 0.088 0.000 1.203 650 R CB 0.275 30.619 30.300 0.072 0.000 1.137 650 R HN 0.834 nan 8.270 nan 0.000 0.541 651 S N -1.522 114.186 115.700 0.013 0.000 2.865 651 S HA 0.229 4.698 4.470 -0.001 0.000 0.240 651 S C 0.561 174.937 174.600 -0.373 0.000 0.795 651 S CA -0.244 57.936 58.200 -0.033 0.000 1.073 651 S CB 0.446 63.652 63.200 0.010 0.000 1.393 651 S HN 1.130 nan 8.310 nan 0.000 0.491 652 G N 3.018 111.430 108.800 -0.647 0.000 2.583 652 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.292 652 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.292 652 G C 0.077 174.706 174.900 -0.452 0.000 1.203 652 G CA 0.802 45.303 45.100 -0.998 0.000 0.987 652 G HN 0.491 nan 8.290 nan 0.000 0.554 653 D N 1.851 122.021 120.400 -0.383 0.000 2.349 653 D HA 0.411 5.050 4.640 -0.001 0.000 0.214 653 D C 1.316 177.522 176.300 -0.157 0.000 1.063 653 D CA 0.726 54.605 54.000 -0.202 0.000 0.847 653 D CB 0.298 41.012 40.800 -0.143 0.000 0.933 653 D HN 0.742 nan 8.370 nan 0.000 0.513 654 A N 1.324 124.039 122.820 -0.174 0.000 2.371 654 A HA 0.142 4.461 4.320 -0.001 0.000 0.257 654 A C 1.391 178.926 177.584 -0.081 0.000 1.089 654 A CA -0.344 51.631 52.037 -0.103 0.000 0.794 654 A CB 0.934 19.890 19.000 -0.073 0.000 1.029 654 A HN 0.007 nan 8.150 nan 0.000 0.488 655 M N 1.916 121.479 119.600 -0.062 0.000 2.149 655 M HA -0.089 4.391 4.480 -0.001 0.000 0.261 655 M C 1.356 177.649 176.300 -0.012 0.000 1.064 655 M CA 2.638 57.912 55.300 -0.044 0.000 1.102 655 M CB -0.862 31.709 32.600 -0.048 0.000 1.369 655 M HN 1.724 nan 8.290 nan 0.000 0.408 656 G N -0.818 107.980 108.800 -0.003 0.000 2.144 656 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.218 656 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.218 656 G C 0.751 175.678 174.900 0.046 0.000 0.988 656 G CA 0.595 45.711 45.100 0.026 0.000 0.659 656 G HN 0.399 nan 8.290 nan 0.000 0.522 657 M N 0.394 120.015 119.600 0.036 0.000 2.067 657 M HA -0.063 4.417 4.480 -0.001 0.000 0.260 657 M C 2.432 178.752 176.300 0.034 0.000 1.069 657 M CA 1.856 57.182 55.300 0.044 0.000 1.117 657 M CB -1.184 31.437 32.600 0.036 0.000 1.334 657 M HN 0.313 nan 8.290 nan 0.000 0.407 658 N N 0.393 119.105 118.700 0.020 0.000 2.036 658 N HA -0.182 4.557 4.740 -0.001 0.000 0.195 658 N C 1.713 177.220 175.510 -0.006 0.000 1.037 658 N CA 1.339 54.393 53.050 0.007 0.000 0.855 658 N CB -0.489 38.002 38.487 0.006 0.000 1.033 658 N HN 0.342 nan 8.380 nan 0.000 0.423 659 M N 0.691 120.295 119.600 0.007 0.000 2.117 659 M HA -0.090 4.389 4.480 -0.001 0.000 0.262 659 M C 1.607 177.876 176.300 -0.052 0.000 1.065 659 M CA 1.240 56.534 55.300 -0.010 0.000 1.114 659 M CB -0.189 32.438 32.600 0.045 0.000 1.361 659 M HN 0.019 nan 8.290 nan 0.000 0.408 660 I N -0.241 120.348 120.570 0.031 0.000 2.353 660 I HA -0.188 3.982 4.170 -0.001 0.000 0.248 660 I C 2.276 178.401 176.117 0.013 0.000 1.119 660 I CA 0.969 62.334 61.300 0.108 0.000 1.417 660 I CB -1.287 36.847 38.000 0.223 0.000 1.078 660 I HN 0.275 nan 8.210 nan 0.000 0.421 661 S N 0.687 116.385 115.700 -0.003 0.000 2.382 661 S HA -0.193 4.276 4.470 -0.001 0.000 0.228 661 S C 2.015 176.552 174.600 -0.104 0.000 1.027 661 S CA 1.251 59.434 58.200 -0.029 0.000 0.991 661 S CB -0.152 63.045 63.200 -0.005 0.000 0.823 661 S HN 0.390 nan 8.310 nan 0.000 0.469 662 K N 1.044 121.366 120.400 -0.131 0.000 2.002 662 K HA -0.089 4.230 4.320 -0.001 0.000 0.209 662 K C 2.308 178.732 176.600 -0.293 0.000 1.048 662 K CA 1.350 57.535 56.287 -0.169 0.000 0.930 662 K CB -0.656 31.759 32.500 -0.142 0.000 0.714 662 K HN 0.366 nan 8.250 nan 0.000 0.438 663 G N -0.026 108.460 108.800 -0.523 0.000 2.442 663 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.219 663 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.219 663 G C 1.421 175.948 174.900 -0.621 0.000 1.141 663 G CA 1.481 45.954 45.100 -1.045 0.000 0.763 663 G HN 0.353 nan 8.290 nan 0.000 0.554 664 T N 0.594 114.922 114.554 -0.376 0.000 2.777 664 T HA -0.042 4.307 4.350 -0.001 0.000 0.266 664 T C 2.201 176.705 174.700 -0.325 0.000 1.040 664 T CA 1.474 63.283 62.100 -0.484 0.000 1.141 664 T CB -0.151 68.484 68.868 -0.387 0.000 0.868 664 T HN 0.463 nan 8.240 nan 0.000 0.444 665 E N 0.592 120.675 120.200 -0.195 0.000 2.085 665 E HA -0.134 4.215 4.350 -0.001 0.000 0.194 665 E C 2.378 178.930 176.600 -0.080 0.000 0.994 665 E CA 0.844 57.177 56.400 -0.111 0.000 0.801 665 E CB 0.055 29.703 29.700 -0.087 0.000 0.743 665 E HN 0.198 nan 8.360 nan 0.000 0.453 666 K N 0.265 120.606 120.400 -0.099 0.000 2.097 666 K HA -0.033 4.287 4.320 -0.001 0.000 0.205 666 K C 2.021 178.638 176.600 0.027 0.000 1.050 666 K CA 0.985 57.247 56.287 -0.042 0.000 0.938 666 K CB -0.352 32.108 32.500 -0.066 0.000 0.718 666 K HN 0.088 nan 8.250 nan 0.000 0.442 667 A N 1.530 124.368 122.820 0.031 0.000 1.902 667 A HA -0.098 4.221 4.320 -0.001 0.000 0.217 667 A C 2.316 180.019 177.584 0.198 0.000 1.181 667 A CA 1.175 53.312 52.037 0.167 0.000 0.623 667 A CB -0.603 18.545 19.000 0.246 0.000 0.818 667 A HN 0.171 nan 8.150 nan 0.000 0.443 668 L N -1.081 120.209 121.223 0.112 0.000 2.109 668 L HA -0.110 4.229 4.340 -0.001 0.000 0.207 668 L C 2.861 179.826 176.870 0.158 0.000 1.086 668 L CA 1.265 56.202 54.840 0.162 0.000 0.760 668 L CB -0.458 41.658 42.059 0.094 0.000 0.910 668 L HN 0.447 nan 8.230 nan 0.000 0.437 669 S N 0.097 115.859 115.700 0.103 0.000 2.370 669 S HA -0.239 4.230 4.470 -0.001 0.000 0.226 669 S C 2.021 176.728 174.600 0.179 0.000 1.033 669 S CA 1.782 60.044 58.200 0.103 0.000 1.011 669 S CB -0.029 63.199 63.200 0.047 0.000 0.852 669 S HN 0.215 nan 8.310 nan 0.000 0.457 670 K N 1.183 121.698 120.400 0.191 0.000 2.057 670 K HA 0.015 4.335 4.320 -0.001 0.000 0.207 670 K C 1.930 178.733 176.600 0.338 0.000 1.049 670 K CA 1.226 57.666 56.287 0.254 0.000 0.931 670 K CB -0.954 31.700 32.500 0.258 0.000 0.714 670 K HN 0.325 nan 8.250 nan 0.000 0.440 671 L N 1.104 122.517 121.223 0.316 0.000 2.042 671 L HA -0.204 4.136 4.340 -0.001 0.000 0.210 671 L C 2.407 179.439 176.870 0.269 0.000 1.076 671 L CA 2.160 57.175 54.840 0.292 0.000 0.749 671 L CB -0.902 41.328 42.059 0.284 0.000 0.893 671 L HN 0.532 nan 8.230 nan 0.000 0.432 672 H N -0.291 118.871 119.070 0.154 0.000 2.421 672 H HA -0.161 4.394 4.556 -0.001 0.000 0.298 672 H C 1.877 177.233 175.328 0.046 0.000 1.087 672 H CA 1.837 57.947 56.048 0.102 0.000 1.330 672 H CB 0.262 30.064 29.762 0.066 0.000 1.388 672 H HN 0.564 nan 8.280 nan 0.000 0.526 673 E N -0.388 119.844 120.200 0.052 0.000 2.118 673 E HA -0.201 4.148 4.350 -0.001 0.000 0.195 673 E C 1.783 178.179 176.600 -0.340 0.000 0.992 673 E CA 1.325 57.648 56.400 -0.129 0.000 0.804 673 E CB -0.096 29.555 29.700 -0.081 0.000 0.741 673 E HN 0.580 nan 8.360 nan 0.000 0.458 674 Y N -1.217 118.902 120.300 -0.301 0.000 2.420 674 Y HA 0.023 4.573 4.550 -0.001 0.000 0.292 674 Y C 0.559 175.874 175.900 -0.975 0.000 1.119 674 Y CA 0.507 58.222 58.100 -0.641 0.000 1.229 674 Y CB 0.447 38.371 38.460 -0.894 0.000 1.026 674 Y HN -0.096 nan 8.280 nan 0.000 0.554 675 F N 0.785 120.596 119.950 -0.232 0.000 2.550 675 F HA 0.344 4.871 4.527 -0.001 0.000 0.348 675 F C -1.870 173.748 175.800 -0.304 0.000 1.219 675 F CA -2.513 55.345 58.000 -0.236 0.000 1.203 675 F CB 1.017 39.894 39.000 -0.204 0.000 1.436 675 F HN -0.159 nan 8.300 nan 0.000 0.541 676 P HA -0.193 nan 4.420 nan 0.000 0.221 676 P C 0.774 177.978 177.300 -0.159 0.000 1.145 676 P CA 1.494 64.288 63.100 -0.510 0.000 0.795 676 P CB 0.342 31.853 31.700 -0.315 0.000 0.775 677 E N -1.026 119.160 120.200 -0.024 0.000 2.481 677 E HA 0.033 4.383 4.350 -0.001 0.000 0.195 677 E C 1.080 177.725 176.600 0.076 0.000 1.047 677 E CA -0.240 56.185 56.400 0.041 0.000 0.867 677 E CB -0.213 29.507 29.700 0.034 0.000 0.858 677 E HN 0.306 nan 8.360 nan 0.000 0.513 678 M N 2.224 121.890 119.600 0.109 0.000 2.238 678 M HA -0.041 4.438 4.480 -0.001 0.000 0.350 678 M C -0.156 176.229 176.300 0.142 0.000 1.321 678 M CA 0.430 55.794 55.300 0.106 0.000 1.097 678 M CB 0.537 33.209 32.600 0.120 0.000 1.713 678 M HN -0.134 nan 8.290 nan 0.000 0.455 679 Q N 5.793 125.631 119.800 0.063 0.000 2.271 679 Q HA 0.416 4.755 4.340 -0.001 0.000 0.258 679 Q C -1.420 174.589 176.000 0.015 0.000 0.936 679 Q CA -0.621 55.205 55.803 0.038 0.000 0.909 679 Q CB 1.093 29.841 28.738 0.016 0.000 1.253 679 Q HN 0.820 nan 8.270 nan 0.000 0.440 680 I N 5.607 126.183 120.570 0.010 0.000 2.363 680 I HA -0.040 4.130 4.170 -0.001 0.000 0.292 680 I C 0.860 176.973 176.117 -0.007 0.000 1.075 680 I CA -0.242 61.060 61.300 0.003 0.000 1.333 680 I CB 0.750 38.752 38.000 0.004 0.000 1.415 680 I HN 0.740 nan 8.210 nan 0.000 0.502 681 L N 7.488 128.701 121.223 -0.016 0.000 2.102 681 L HA 0.358 4.698 4.340 -0.001 0.000 0.202 681 L C 0.760 177.633 176.870 0.005 0.000 1.076 681 L CA 1.188 56.020 54.840 -0.012 0.000 0.761 681 L CB -0.022 42.020 42.059 -0.029 0.000 0.921 681 L HN 0.679 nan 8.230 nan 0.000 0.444 682 A N -2.038 120.790 122.820 0.014 0.000 2.513 682 A HA 0.436 4.755 4.320 -0.001 0.000 0.296 682 A C 0.252 177.867 177.584 0.052 0.000 1.052 682 A CA 0.147 52.205 52.037 0.035 0.000 0.714 682 A CB 0.605 19.635 19.000 0.050 0.000 1.279 682 A HN -0.051 nan 8.150 nan 0.000 0.397 683 V N 1.619 121.561 119.914 0.048 0.000 2.759 683 V HA 0.044 4.163 4.120 -0.001 0.000 0.256 683 V C 0.932 177.083 176.094 0.096 0.000 1.080 683 V CA 2.589 64.923 62.300 0.057 0.000 1.101 683 V CB 0.099 31.938 31.823 0.027 0.000 0.698 683 V HN 1.187 nan 8.190 nan 0.000 0.477 684 S N -0.506 115.253 115.700 0.100 0.000 2.596 684 S HA 0.625 5.094 4.470 -0.001 0.000 0.318 684 S C 0.503 175.193 174.600 0.150 0.000 1.097 684 S CA -0.019 58.263 58.200 0.135 0.000 1.080 684 S CB 1.275 64.542 63.200 0.111 0.000 0.991 684 S HN 0.471 nan 8.310 nan 0.000 0.471 685 G N 3.068 111.998 108.800 0.217 0.000 3.609 685 G HA2 0.206 4.166 3.960 -0.001 0.000 0.280 685 G HA3 0.206 4.166 3.960 -0.001 0.000 0.280 685 G C 0.385 175.467 174.900 0.303 0.000 1.155 685 G CA -0.583 44.684 45.100 0.277 0.000 0.876 685 G HN 0.827 nan 8.290 nan 0.000 0.535 686 N N -1.615 117.217 118.700 0.219 0.000 2.800 686 N HA -0.233 4.506 4.740 -0.001 0.000 0.250 686 N C 0.356 175.979 175.510 0.188 0.000 1.078 686 N CA 0.804 53.951 53.050 0.161 0.000 0.804 686 N CB -1.617 36.937 38.487 0.111 0.000 1.135 686 N HN 0.541 nan 8.380 nan 0.000 0.565 687 Y N -0.338 120.022 120.300 0.100 0.000 2.457 687 Y HA 0.215 4.764 4.550 -0.002 0.000 0.263 687 Y C 1.801 177.738 175.900 0.060 0.000 1.164 687 Y CA 0.234 58.373 58.100 0.064 0.000 1.274 687 Y CB 0.060 38.618 38.460 0.163 0.000 1.097 687 Y HN 0.376 nan 8.280 nan 0.000 0.523 688 C N -0.857 118.493 119.300 0.082 0.000 2.436 688 C HA -0.048 4.411 4.460 -0.001 0.000 0.277 688 C C 1.211 176.164 174.990 -0.062 0.000 1.241 688 C CA 0.955 59.994 59.018 0.035 0.000 1.721 688 C CB -1.306 26.489 27.740 0.092 0.000 2.043 688 C HN 0.327 nan 8.230 nan 0.000 0.472 689 T N 0.966 115.488 114.554 -0.054 0.000 2.829 689 T HA 0.402 4.751 4.350 -0.001 0.000 0.282 689 T C -0.999 173.714 174.700 0.021 0.000 0.990 689 T CA 0.141 62.239 62.100 -0.004 0.000 1.028 689 T CB 1.366 70.222 68.868 -0.020 0.000 0.951 689 T HN 0.320 nan 8.240 nan 0.000 0.460 690 D N 1.805 122.230 120.400 0.041 0.000 2.303 690 D HA 0.338 4.977 4.640 -0.001 0.000 0.236 690 D C 0.033 176.356 176.300 0.038 0.000 1.068 690 D CA -0.485 53.542 54.000 0.044 0.000 0.830 690 D CB 0.480 41.312 40.800 0.054 0.000 1.109 690 D HN 0.496 nan 8.370 nan 0.000 0.496 691 K N 0.831 121.252 120.400 0.035 0.000 3.281 691 K HA -0.223 4.097 4.320 -0.001 0.000 0.295 691 K C -0.669 175.942 176.600 0.019 0.000 1.233 691 K CA 0.782 57.087 56.287 0.029 0.000 0.866 691 K CB -0.897 31.622 32.500 0.033 0.000 1.265 691 K HN 0.335 nan 8.250 nan 0.000 0.482 692 K N 0.003 120.412 120.400 0.015 0.000 2.469 692 K HA 0.375 4.695 4.320 -0.001 0.000 0.254 692 K C -2.740 173.858 176.600 -0.004 0.000 0.939 692 K CA -1.970 54.319 56.287 0.004 0.000 0.812 692 K CB 1.479 33.984 32.500 0.009 0.000 1.301 692 K HN -0.230 nan 8.250 nan 0.000 0.433 693 P HA 0.299 nan 4.420 nan 0.000 0.271 693 P C -1.380 175.906 177.300 -0.024 0.000 1.216 693 P CA -0.413 62.670 63.100 -0.029 0.000 0.771 693 P CB 1.076 32.745 31.700 -0.051 0.000 0.864 694 A N 2.292 125.103 122.820 -0.016 0.000 2.491 694 A HA 0.545 4.864 4.320 -0.001 0.000 0.293 694 A C 0.889 178.484 177.584 0.017 0.000 1.047 694 A CA -0.113 51.916 52.037 -0.013 0.000 0.735 694 A CB 1.034 20.017 19.000 -0.028 0.000 1.281 694 A HN 0.399 nan 8.150 nan 0.000 0.398 695 A N 1.993 124.826 122.820 0.022 0.000 2.024 695 A HA -0.101 4.218 4.320 -0.001 0.000 0.220 695 A C 1.785 179.423 177.584 0.091 0.000 1.164 695 A CA 1.907 53.998 52.037 0.090 0.000 0.643 695 A CB -0.585 18.457 19.000 0.070 0.000 0.806 695 A HN 1.340 nan 8.150 nan 0.000 0.451 696 I N -0.311 120.246 120.570 -0.023 0.000 2.286 696 I HA -0.266 3.903 4.170 -0.001 0.000 0.248 696 I C 1.851 177.917 176.117 -0.084 0.000 1.115 696 I CA 1.619 62.845 61.300 -0.123 0.000 1.392 696 I CB -0.168 37.641 38.000 -0.319 0.000 1.065 696 I HN 0.276 nan 8.210 nan 0.000 0.418 697 N N 0.450 119.139 118.700 -0.019 0.000 2.188 697 N HA -0.244 4.495 4.740 -0.001 0.000 0.184 697 N C 1.471 177.040 175.510 0.099 0.000 1.018 697 N CA 1.402 54.463 53.050 0.019 0.000 0.858 697 N CB -0.610 37.903 38.487 0.043 0.000 0.989 697 N HN 0.618 nan 8.380 nan 0.000 0.426 698 W N 1.326 122.599 121.300 -0.045 0.000 2.358 698 W HA -0.049 4.611 4.660 0.000 0.000 0.303 698 W C 1.423 177.928 176.519 -0.023 0.000 1.208 698 W CA 0.798 58.132 57.345 -0.018 0.000 1.274 698 W CB -0.075 29.388 29.460 0.004 0.000 1.138 698 W HN 0.000 nan 8.180 nan 0.000 0.515 699 I N 0.311 120.879 120.570 -0.005 0.000 2.429 699 I HA -0.180 3.989 4.170 -0.001 0.000 0.247 699 I C 2.186 178.225 176.117 -0.131 0.000 1.099 699 I CA 0.949 62.184 61.300 -0.109 0.000 1.422 699 I CB -0.369 37.634 38.000 0.004 0.000 1.112 699 I HN -0.226 nan 8.210 nan 0.000 0.430 700 E N 1.034 121.169 120.200 -0.109 0.000 2.400 700 E HA 0.197 4.546 4.350 -0.001 0.000 0.195 700 E C 0.992 177.533 176.600 -0.099 0.000 1.012 700 E CA 0.630 56.964 56.400 -0.110 0.000 0.875 700 E CB 0.117 29.721 29.700 -0.160 0.000 0.859 700 E HN 0.406 nan 8.360 nan 0.000 0.498 701 G N 1.679 110.422 108.800 -0.095 0.000 2.733 701 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.686 701 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.686 701 G C -0.572 174.303 174.900 -0.042 0.000 1.373 701 G CA -0.150 44.909 45.100 -0.069 0.000 0.838 701 G HN 0.212 nan 8.290 nan 0.000 0.588 702 R N 0.642 121.133 120.500 -0.015 0.000 2.515 702 R HA 0.586 4.926 4.340 -0.001 0.000 0.278 702 R C 1.029 177.339 176.300 0.017 0.000 1.107 702 R CA 0.795 56.896 56.100 0.002 0.000 0.945 702 R CB 1.064 31.369 30.300 0.008 0.000 1.219 702 R HN 2.776 nan 8.270 nan 0.000 0.434 703 G N 3.370 112.182 108.800 0.020 0.000 2.565 703 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.295 703 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.295 703 G C -0.899 174.006 174.900 0.009 0.000 1.165 703 G CA 0.316 45.428 45.100 0.020 0.000 0.977 703 G HN 0.502 nan 8.290 nan 0.000 0.546 704 K N 0.966 121.372 120.400 0.009 0.000 2.213 704 K HA 0.620 4.939 4.320 -0.001 0.000 0.270 704 K C -0.450 176.148 176.600 -0.005 0.000 1.002 704 K CA -0.059 56.228 56.287 -0.001 0.000 0.868 704 K CB 1.633 34.130 32.500 -0.005 0.000 1.093 704 K HN 0.427 nan 8.250 nan 0.000 0.454 705 S N 1.824 117.512 115.700 -0.021 0.000 2.457 705 S HA 0.497 4.966 4.470 -0.001 0.000 0.289 705 S C -0.586 173.994 174.600 -0.033 0.000 1.163 705 S CA -0.867 57.310 58.200 -0.037 0.000 1.078 705 S CB 1.014 64.176 63.200 -0.063 0.000 0.987 705 S HN 0.260 nan 8.310 nan 0.000 0.482 706 V N 2.899 122.795 119.914 -0.031 0.000 2.925 706 V HA 0.684 4.803 4.120 -0.001 0.000 0.311 706 V C -0.602 175.478 176.094 -0.024 0.000 1.104 706 V CA -0.808 61.478 62.300 -0.023 0.000 0.954 706 V CB 2.050 33.864 31.823 -0.015 0.000 1.022 706 V HN 0.614 nan 8.190 nan 0.000 0.427 707 V N 3.018 122.922 119.914 -0.017 0.000 2.656 707 V HA 0.783 4.903 4.120 -0.001 0.000 0.307 707 V C -0.854 175.238 176.094 -0.003 0.000 1.051 707 V CA -0.193 62.102 62.300 -0.009 0.000 0.893 707 V CB 1.769 33.589 31.823 -0.004 0.000 0.999 707 V HN 1.154 nan 8.190 nan 0.000 0.426 708 C N 5.790 125.086 119.300 -0.006 0.000 2.779 708 C HA 0.966 5.426 4.460 -0.001 0.000 0.314 708 C C -0.746 174.225 174.990 -0.032 0.000 1.231 708 C CA 0.053 59.063 59.018 -0.013 0.000 1.652 708 C CB 1.520 29.247 27.740 -0.021 0.000 2.198 708 C HN 1.128 nan 8.230 nan 0.000 0.483 709 E N 2.553 122.727 120.200 -0.042 0.000 2.423 709 E HA 0.784 5.133 4.350 -0.001 0.000 0.280 709 E C -1.474 175.062 176.600 -0.105 0.000 1.030 709 E CA -0.754 55.574 56.400 -0.120 0.000 0.812 709 E CB 1.734 31.410 29.700 -0.040 0.000 1.313 709 E HN 1.177 nan 8.360 nan 0.000 0.456 710 A N 0.701 123.401 122.820 -0.200 0.000 2.597 710 A HA 0.549 4.868 4.320 -0.001 0.000 0.292 710 A C -1.704 175.811 177.584 -0.115 0.000 1.057 710 A CA -0.658 51.321 52.037 -0.096 0.000 0.674 710 A CB 1.845 20.808 19.000 -0.063 0.000 1.278 710 A HN 0.353 nan 8.150 nan 0.000 0.416 711 V N 2.681 122.597 119.914 0.004 0.000 2.384 711 V HA 0.408 4.528 4.120 -0.001 0.000 0.287 711 V C -0.714 175.394 176.094 0.024 0.000 1.020 711 V CA -0.508 61.821 62.300 0.048 0.000 0.850 711 V CB 1.322 33.214 31.823 0.116 0.000 0.987 711 V HN 0.628 nan 8.190 nan 0.000 0.436 712 I N 6.952 127.531 120.570 0.014 0.000 2.304 712 I HA 0.383 4.553 4.170 -0.001 0.000 0.291 712 I C -2.291 173.840 176.117 0.022 0.000 1.018 712 I CA -3.210 58.097 61.300 0.012 0.000 1.260 712 I CB 0.896 38.898 38.000 0.003 0.000 1.390 712 I HN 0.334 nan 8.210 nan 0.000 0.475 713 P HA -0.013 nan 4.420 nan 0.000 0.264 713 P C 0.762 178.073 177.300 0.019 0.000 1.179 713 P CA 0.241 63.354 63.100 0.021 0.000 0.763 713 P CB 0.776 32.486 31.700 0.017 0.000 0.806 714 A N 4.596 127.428 122.820 0.019 0.000 1.948 714 A HA -0.267 4.052 4.320 -0.001 0.000 0.220 714 A C 2.095 179.687 177.584 0.013 0.000 1.177 714 A CA 1.856 53.903 52.037 0.017 0.000 0.636 714 A CB -1.049 17.961 19.000 0.017 0.000 0.815 714 A HN 0.590 nan 8.150 nan 0.000 0.449 715 K N -0.317 120.090 120.400 0.012 0.000 2.032 715 K HA -0.131 4.189 4.320 -0.001 0.000 0.209 715 K C 1.806 178.411 176.600 0.009 0.000 1.048 715 K CA 1.830 58.123 56.287 0.010 0.000 0.927 715 K CB -0.311 32.194 32.500 0.009 0.000 0.712 715 K HN 0.256 nan 8.250 nan 0.000 0.441 716 V N 0.954 120.874 119.914 0.010 0.000 2.407 716 V HA -0.214 3.906 4.120 -0.001 0.000 0.248 716 V C 2.328 178.427 176.094 0.008 0.000 1.055 716 V CA 1.473 63.778 62.300 0.009 0.000 1.049 716 V CB -0.127 31.701 31.823 0.010 0.000 0.662 716 V HN 0.176 nan 8.190 nan 0.000 0.455 717 V N 0.316 120.236 119.914 0.010 0.000 2.407 717 V HA -0.274 3.845 4.120 -0.001 0.000 0.248 717 V C 2.515 178.614 176.094 0.008 0.000 1.055 717 V CA 2.181 64.487 62.300 0.009 0.000 1.049 717 V CB -0.880 30.950 31.823 0.011 0.000 0.662 717 V HN 0.521 nan 8.190 nan 0.000 0.455 718 R N 0.040 120.545 120.500 0.008 0.000 2.062 718 R HA -0.048 4.291 4.340 -0.001 0.000 0.226 718 R C 2.301 178.604 176.300 0.005 0.000 1.125 718 R CA 1.353 57.457 56.100 0.007 0.000 0.966 718 R CB -0.268 30.036 30.300 0.007 0.000 0.861 718 R HN 0.571 nan 8.270 nan 0.000 0.433 719 E N 0.167 120.370 120.200 0.005 0.000 2.033 719 E HA -0.086 4.263 4.350 -0.001 0.000 0.189 719 E C 2.043 178.645 176.600 0.004 0.000 0.979 719 E CA 1.214 57.617 56.400 0.004 0.000 0.802 719 E CB 0.134 29.836 29.700 0.005 0.000 0.763 719 E HN 0.037 nan 8.360 nan 0.000 0.449 720 V N 1.204 121.120 119.914 0.005 0.000 2.302 720 V HA -0.153 3.966 4.120 -0.001 0.000 0.243 720 V C 2.135 178.231 176.094 0.004 0.000 1.036 720 V CA 1.313 63.615 62.300 0.004 0.000 1.020 720 V CB -0.256 31.571 31.823 0.006 0.000 0.657 720 V HN 0.233 nan 8.190 nan 0.000 0.453 721 L N -0.547 120.679 121.223 0.004 0.000 2.529 721 L HA 0.169 4.509 4.340 -0.001 0.000 0.223 721 L C 0.760 177.632 176.870 0.003 0.000 1.113 721 L CA 0.088 54.930 54.840 0.004 0.000 0.861 721 L CB -0.046 42.016 42.059 0.005 0.000 1.012 721 L HN 0.269 nan 8.230 nan 0.000 0.461 722 K N 0.554 120.956 120.400 0.003 0.000 3.117 722 K HA -0.170 4.149 4.320 -0.001 0.000 0.269 722 K C 0.113 176.717 176.600 0.005 0.000 1.098 722 K CA 0.967 57.256 56.287 0.003 0.000 0.785 722 K CB -2.321 30.180 32.500 0.001 0.000 1.242 722 K HN 0.459 nan 8.250 nan 0.000 0.491 723 T N -1.530 113.028 114.554 0.006 0.000 2.637 723 T HA 0.574 4.924 4.350 -0.001 0.000 0.303 723 T C -1.196 173.509 174.700 0.009 0.000 1.288 723 T CA 0.283 62.388 62.100 0.008 0.000 1.040 723 T CB 1.681 70.553 68.868 0.007 0.000 1.644 723 T HN 0.240 nan 8.240 nan 0.000 0.480 724 T N -0.897 113.663 114.554 0.010 0.000 2.930 724 T HA 0.487 4.836 4.350 -0.001 0.000 0.290 724 T C 1.160 175.868 174.700 0.014 0.000 1.052 724 T CA -0.273 61.834 62.100 0.012 0.000 1.017 724 T CB 1.066 69.940 68.868 0.011 0.000 1.137 724 T HN 0.486 nan 8.240 nan 0.000 0.511 725 T N 0.509 115.073 114.554 0.017 0.000 2.684 725 T HA -0.138 4.212 4.350 -0.001 0.000 0.267 725 T C 1.680 176.393 174.700 0.022 0.000 1.036 725 T CA 1.938 64.051 62.100 0.022 0.000 1.148 725 T CB -0.425 68.459 68.868 0.027 0.000 0.863 725 T HN 0.850 nan 8.240 nan 0.000 0.436 726 E N 0.681 120.892 120.200 0.019 0.000 2.085 726 E HA -0.153 4.196 4.350 -0.001 0.000 0.194 726 E C 2.319 178.928 176.600 0.016 0.000 0.994 726 E CA 1.101 57.512 56.400 0.018 0.000 0.801 726 E CB -0.201 29.508 29.700 0.014 0.000 0.743 726 E HN 0.498 nan 8.360 nan 0.000 0.453 727 A N 0.487 123.315 122.820 0.014 0.000 1.929 727 A HA -0.129 4.190 4.320 -0.001 0.000 0.216 727 A C 2.126 179.718 177.584 0.013 0.000 1.176 727 A CA 1.124 53.168 52.037 0.012 0.000 0.628 727 A CB -0.271 18.735 19.000 0.010 0.000 0.816 727 A HN 0.252 nan 8.150 nan 0.000 0.444 728 M N -0.448 119.161 119.600 0.015 0.000 2.099 728 M HA -0.031 4.448 4.480 -0.001 0.000 0.262 728 M C 2.168 178.480 176.300 0.020 0.000 1.067 728 M CA 1.331 56.641 55.300 0.015 0.000 1.124 728 M CB -1.098 31.511 32.600 0.015 0.000 1.353 728 M HN 0.416 nan 8.290 nan 0.000 0.410 729 I N -0.185 120.400 120.570 0.025 0.000 2.179 729 I HA -0.301 3.868 4.170 -0.001 0.000 0.242 729 I C 2.487 178.619 176.117 0.026 0.000 1.088 729 I CA 1.366 62.685 61.300 0.030 0.000 1.357 729 I CB -0.430 37.590 38.000 0.034 0.000 1.051 729 I HN 0.396 nan 8.210 nan 0.000 0.409 730 E N 0.646 120.859 120.200 0.020 0.000 2.110 730 E HA -0.185 4.165 4.350 -0.001 0.000 0.193 730 E C 2.287 178.896 176.600 0.016 0.000 0.988 730 E CA 1.306 57.717 56.400 0.017 0.000 0.804 730 E CB 0.205 29.913 29.700 0.013 0.000 0.745 730 E HN 0.285 nan 8.360 nan 0.000 0.458 731 V N 1.215 121.137 119.914 0.015 0.000 2.307 731 V HA -0.237 3.882 4.120 -0.001 0.000 0.245 731 V C 2.217 178.323 176.094 0.019 0.000 1.045 731 V CA 2.009 64.316 62.300 0.012 0.000 1.024 731 V CB -0.780 31.047 31.823 0.007 0.000 0.651 731 V HN 0.327 nan 8.190 nan 0.000 0.449 732 N N 0.289 119.004 118.700 0.025 0.000 2.084 732 N HA -0.146 4.593 4.740 -0.001 0.000 0.190 732 N C 1.662 177.199 175.510 0.044 0.000 1.030 732 N CA 1.697 54.769 53.050 0.036 0.000 0.849 732 N CB -0.262 38.249 38.487 0.039 0.000 1.012 732 N HN 0.449 nan 8.380 nan 0.000 0.423 733 I N 0.394 120.987 120.570 0.038 0.000 2.163 733 I HA -0.272 3.897 4.170 -0.001 0.000 0.243 733 I C 1.589 177.729 176.117 0.039 0.000 1.085 733 I CA 1.110 62.433 61.300 0.038 0.000 1.347 733 I CB -0.255 37.762 38.000 0.030 0.000 1.044 733 I HN 0.300 nan 8.210 nan 0.000 0.408 734 N N 0.010 118.728 118.700 0.029 0.000 2.424 734 N HA -0.089 4.650 4.740 -0.001 0.000 0.178 734 N C 1.639 177.163 175.510 0.023 0.000 1.060 734 N CA 0.550 53.614 53.050 0.024 0.000 0.901 734 N CB 0.284 38.781 38.487 0.015 0.000 0.979 734 N HN 0.437 nan 8.380 nan 0.000 0.451 735 K N 0.995 121.410 120.400 0.024 0.000 2.157 735 K HA 0.100 4.420 4.320 -0.001 0.000 0.207 735 K C 1.111 177.731 176.600 0.033 0.000 1.030 735 K CA 0.457 56.755 56.287 0.017 0.000 0.965 735 K CB 0.184 32.689 32.500 0.008 0.000 0.877 735 K HN -0.123 nan 8.250 nan 0.000 0.460 736 N N 0.872 119.605 118.700 0.055 0.000 2.409 736 N HA -0.005 4.734 4.740 -0.001 0.000 0.179 736 N C 1.679 177.302 175.510 0.189 0.000 1.032 736 N CA 0.709 53.814 53.050 0.092 0.000 0.898 736 N CB 0.206 38.750 38.487 0.095 0.000 0.971 736 N HN 0.244 nan 8.380 nan 0.000 0.441 737 L N -0.903 120.415 121.223 0.159 0.000 2.416 737 L HA 0.138 4.477 4.340 -0.001 0.000 0.188 737 L C 2.025 178.996 176.870 0.168 0.000 1.145 737 L CA 0.305 55.264 54.840 0.200 0.000 0.826 737 L CB -0.640 41.472 42.059 0.088 0.000 1.064 737 L HN -0.170 nan 8.230 nan 0.000 0.490 738 V N 0.692 120.660 119.914 0.090 0.000 2.358 738 V HA -0.141 3.978 4.120 -0.001 0.000 0.246 738 V C 2.603 178.726 176.094 0.048 0.000 1.047 738 V CA 2.045 64.383 62.300 0.063 0.000 1.035 738 V CB -1.272 30.573 31.823 0.037 0.000 0.658 738 V HN 0.583 nan 8.190 nan 0.000 0.452 739 G N -0.487 108.333 108.800 0.033 0.000 2.433 739 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.216 739 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.216 739 G C 1.868 176.756 174.900 -0.020 0.000 1.186 739 G CA 1.192 46.294 45.100 0.004 0.000 0.779 739 G HN 0.490 nan 8.290 nan 0.000 0.543 740 S N 1.002 116.684 115.700 -0.030 0.000 2.383 740 S HA -0.059 4.411 4.470 -0.001 0.000 0.229 740 S C 2.767 177.297 174.600 -0.117 0.000 1.030 740 S CA 1.298 59.409 58.200 -0.148 0.000 1.002 740 S CB -0.385 62.632 63.200 -0.305 0.000 0.829 740 S HN 0.606 nan 8.310 nan 0.000 0.467 741 A N 1.649 124.498 122.820 0.048 0.000 1.902 741 A HA -0.074 4.245 4.320 -0.001 0.000 0.217 741 A C 2.065 179.659 177.584 0.017 0.000 1.181 741 A CA 1.418 53.507 52.037 0.085 0.000 0.623 741 A CB -0.496 18.587 19.000 0.139 0.000 0.818 741 A HN 0.371 nan 8.150 nan 0.000 0.443 742 M N -0.292 119.312 119.600 0.005 0.000 2.229 742 M HA -0.030 4.449 4.480 -0.001 0.000 0.264 742 M C 2.269 178.552 176.300 -0.028 0.000 1.063 742 M CA 1.276 56.571 55.300 -0.008 0.000 1.114 742 M CB -1.559 31.038 32.600 -0.006 0.000 1.387 742 M HN 0.469 nan 8.290 nan 0.000 0.420 743 A N -0.485 122.306 122.820 -0.049 0.000 2.167 743 A HA 0.359 4.678 4.320 -0.001 0.000 0.214 743 A C 1.553 179.090 177.584 -0.078 0.000 1.151 743 A CA 0.948 52.945 52.037 -0.068 0.000 0.735 743 A CB -0.843 18.103 19.000 -0.091 0.000 0.802 743 A HN 0.655 nan 8.150 nan 0.000 0.467 744 G N -0.376 108.379 108.800 -0.075 0.000 2.248 744 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.263 744 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.263 744 G C 0.150 174.973 174.900 -0.129 0.000 1.082 744 G CA 0.511 45.565 45.100 -0.076 0.000 0.863 744 G HN 1.069 nan 8.290 nan 0.000 0.495 745 S N -0.418 115.157 115.700 -0.208 0.000 2.525 745 S HA 0.719 5.188 4.470 -0.001 0.000 0.278 745 S C 0.523 174.906 174.600 -0.362 0.000 1.234 745 S CA -0.816 57.175 58.200 -0.348 0.000 1.058 745 S CB 0.373 63.233 63.200 -0.567 0.000 0.983 745 S HN 0.384 nan 8.310 nan 0.000 0.495 746 I N 4.408 124.768 120.570 -0.350 0.000 2.354 746 I HA 0.373 4.543 4.170 -0.001 0.000 0.286 746 I C 1.346 177.078 176.117 -0.642 0.000 1.007 746 I CA 0.217 61.286 61.300 -0.385 0.000 1.167 746 I CB 0.256 38.119 38.000 -0.229 0.000 1.320 746 I HN 1.036 nan 8.210 nan 0.000 0.458 747 G N 4.954 113.097 108.800 -1.094 0.000 2.179 747 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.260 747 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.260 747 G C 0.822 175.245 174.900 -0.794 0.000 0.977 747 G CA 0.133 44.302 45.100 -1.551 0.000 0.641 747 G HN 0.922 nan 8.290 nan 0.000 0.533 748 G N -0.297 108.058 108.800 -0.743 0.000 4.125 748 G HA2 0.479 4.438 3.960 -0.001 0.000 0.301 748 G HA3 0.479 4.438 3.960 -0.001 0.000 0.301 748 G C 0.137 174.735 174.900 -0.502 0.000 1.273 748 G CA -0.469 44.336 45.100 -0.491 0.000 1.095 748 G HN 0.410 nan 8.290 nan 0.000 0.582 749 Y N 1.647 121.857 120.300 -0.150 0.000 2.903 749 Y HA 0.237 4.787 4.550 -0.000 0.000 0.387 749 Y C 0.769 176.671 175.900 0.004 0.000 1.189 749 Y CA -0.789 57.282 58.100 -0.049 0.000 1.856 749 Y CB -0.432 38.028 38.460 -0.001 0.000 1.917 749 Y HN 0.563 nan 8.280 nan 0.000 0.448 750 N N -1.909 116.823 118.700 0.053 0.000 2.825 750 N HA 0.647 5.386 4.740 -0.001 0.000 0.253 750 N C 0.016 175.550 175.510 0.040 0.000 1.426 750 N CA -0.480 52.609 53.050 0.065 0.000 0.851 750 N CB 0.777 39.306 38.487 0.070 0.000 1.470 750 N HN -0.051 nan 8.380 nan 0.000 0.517 751 A N -0.317 122.548 122.820 0.074 0.000 1.862 751 A HA 0.103 4.422 4.320 -0.001 0.000 0.211 751 A C 0.764 178.431 177.584 0.139 0.000 1.220 751 A CA 1.578 53.655 52.037 0.066 0.000 0.616 751 A CB -0.925 18.102 19.000 0.045 0.000 0.878 751 A HN 0.998 nan 8.150 nan 0.000 0.453 752 H N -4.909 114.147 119.070 -0.023 0.000 3.407 752 H HA 0.621 5.176 4.556 -0.001 0.000 0.222 752 H C 0.724 176.031 175.328 -0.035 0.000 1.357 752 H CA 0.084 56.113 56.048 -0.032 0.000 1.145 752 H CB -0.232 29.514 29.762 -0.027 0.000 2.622 752 H HN 0.256 nan 8.280 nan 0.000 0.556 753 A N 1.269 124.053 122.820 -0.060 0.000 1.986 753 A HA -0.153 4.166 4.320 -0.001 0.000 0.220 753 A C 2.574 180.054 177.584 -0.173 0.000 1.171 753 A CA 2.020 53.978 52.037 -0.132 0.000 0.640 753 A CB -0.864 18.103 19.000 -0.054 0.000 0.811 753 A HN 0.773 nan 8.150 nan 0.000 0.451 754 A N 0.113 122.855 122.820 -0.129 0.000 1.940 754 A HA -0.238 4.081 4.320 -0.001 0.000 0.219 754 A C 1.948 179.440 177.584 -0.153 0.000 1.176 754 A CA 1.910 53.864 52.037 -0.137 0.000 0.631 754 A CB -0.649 18.297 19.000 -0.089 0.000 0.814 754 A HN 0.558 nan 8.150 nan 0.000 0.446 755 N N -0.098 118.503 118.700 -0.164 0.000 2.043 755 N HA -0.147 4.592 4.740 -0.001 0.000 0.193 755 N C 1.461 176.863 175.510 -0.180 0.000 1.037 755 N CA 1.756 54.713 53.050 -0.155 0.000 0.851 755 N CB -0.432 37.962 38.487 -0.156 0.000 1.027 755 N HN 0.438 nan 8.380 nan 0.000 0.422 756 I N 0.116 120.532 120.570 -0.257 0.000 2.286 756 I HA -0.118 4.051 4.170 -0.001 0.000 0.245 756 I C 2.209 178.236 176.117 -0.151 0.000 1.104 756 I CA 0.472 61.661 61.300 -0.186 0.000 1.397 756 I CB -0.498 37.381 38.000 -0.201 0.000 1.072 756 I HN -0.118 nan 8.210 nan 0.000 0.417 757 V N 0.175 119.961 119.914 -0.215 0.000 2.295 757 V HA -0.311 3.808 4.120 -0.001 0.000 0.246 757 V C 2.464 178.333 176.094 -0.376 0.000 1.049 757 V CA 2.475 64.568 62.300 -0.346 0.000 1.024 757 V CB -1.044 30.499 31.823 -0.468 0.000 0.648 757 V HN 0.447 nan 8.190 nan 0.000 0.447 758 T N 0.203 114.604 114.554 -0.255 0.000 2.788 758 T HA -0.150 4.199 4.350 -0.001 0.000 0.268 758 T C 1.980 176.668 174.700 -0.021 0.000 1.044 758 T CA 1.633 63.652 62.100 -0.134 0.000 1.139 758 T CB -0.355 68.456 68.868 -0.095 0.000 0.867 758 T HN 0.574 nan 8.240 nan 0.000 0.454 759 A N 0.827 123.629 122.820 -0.029 0.000 1.898 759 A HA 0.114 4.433 4.320 -0.001 0.000 0.214 759 A C 2.250 179.861 177.584 0.045 0.000 1.183 759 A CA 0.820 52.861 52.037 0.007 0.000 0.622 759 A CB -0.598 18.395 19.000 -0.011 0.000 0.824 759 A HN 0.500 nan 8.150 nan 0.000 0.444 760 I N -1.727 118.879 120.570 0.059 0.000 2.315 760 I HA -0.246 3.923 4.170 -0.001 0.000 0.248 760 I C 2.319 178.551 176.117 0.191 0.000 1.117 760 I CA 1.188 62.553 61.300 0.108 0.000 1.404 760 I CB -0.359 37.710 38.000 0.114 0.000 1.071 760 I HN 0.322 nan 8.210 nan 0.000 0.419 761 Y N 0.691 120.977 120.300 -0.023 0.000 2.200 761 Y HA -0.154 4.395 4.550 -0.001 0.000 0.290 761 Y C 2.406 178.300 175.900 -0.010 0.000 1.137 761 Y CA 1.042 59.132 58.100 -0.017 0.000 1.163 761 Y CB -0.603 37.847 38.460 -0.016 0.000 0.988 761 Y HN 0.082 nan 8.280 nan 0.000 0.518 762 I N -0.780 119.881 120.570 0.151 0.000 2.252 762 I HA -0.286 3.883 4.170 -0.001 0.000 0.245 762 I C 2.492 178.639 176.117 0.050 0.000 1.102 762 I CA 1.205 62.553 61.300 0.080 0.000 1.385 762 I CB -0.519 37.517 38.000 0.060 0.000 1.064 762 I HN 0.115 nan 8.210 nan 0.000 0.414 763 A N -0.709 122.140 122.820 0.049 0.000 1.969 763 A HA -0.177 4.143 4.320 -0.001 0.000 0.218 763 A C 2.035 179.628 177.584 0.016 0.000 1.169 763 A CA 1.351 53.406 52.037 0.030 0.000 0.635 763 A CB -0.774 18.244 19.000 0.031 0.000 0.810 763 A HN 0.566 nan 8.150 nan 0.000 0.445 764 C N -0.996 118.309 119.300 0.009 0.000 2.884 764 C HA 0.514 4.973 4.460 -0.001 0.000 0.287 764 C C 1.698 176.659 174.990 -0.049 0.000 1.310 764 C CA -0.124 58.881 59.018 -0.023 0.000 1.725 764 C CB -1.020 26.698 27.740 -0.038 0.000 2.060 764 C HN 1.044 nan 8.230 nan 0.000 0.618 765 G N 1.455 110.237 108.800 -0.031 0.000 2.176 765 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.252 765 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.252 765 G C -0.014 174.843 174.900 -0.072 0.000 1.024 765 G CA 0.024 45.103 45.100 -0.035 0.000 0.755 765 G HN 0.517 nan 8.290 nan 0.000 0.507 766 Q N -0.006 119.721 119.800 -0.121 0.000 2.316 766 Q HA 0.353 4.692 4.340 -0.001 0.000 0.215 766 Q C -0.055 175.900 176.000 -0.074 0.000 1.020 766 Q CA -0.552 55.118 55.803 -0.221 0.000 0.970 766 Q CB 0.610 28.965 28.738 -0.638 0.000 1.187 766 Q HN 0.324 nan 8.270 nan 0.000 0.546 767 D N 0.067 120.437 120.400 -0.050 0.000 2.374 767 D HA 0.225 4.865 4.640 -0.001 0.000 0.240 767 D C 0.346 176.737 176.300 0.152 0.000 1.229 767 D CA -0.071 53.955 54.000 0.043 0.000 0.895 767 D CB 0.856 41.676 40.800 0.033 0.000 1.046 767 D HN 0.521 nan 8.370 nan 0.000 0.498 768 A N 3.951 126.858 122.820 0.146 0.000 2.015 768 A HA -0.042 4.278 4.320 -0.001 0.000 0.219 768 A C 2.103 179.753 177.584 0.110 0.000 1.163 768 A CA 1.467 53.608 52.037 0.173 0.000 0.646 768 A CB -0.313 18.750 19.000 0.105 0.000 0.806 768 A HN 0.629 nan 8.150 nan 0.000 0.448 769 A N -0.509 122.360 122.820 0.082 0.000 2.024 769 A HA -0.217 4.103 4.320 -0.001 0.000 0.220 769 A C 1.937 179.558 177.584 0.061 0.000 1.164 769 A CA 1.516 53.586 52.037 0.055 0.000 0.643 769 A CB -0.489 18.538 19.000 0.045 0.000 0.806 769 A HN 0.673 nan 8.150 nan 0.000 0.451 770 Q N -0.797 119.069 119.800 0.110 0.000 2.482 770 Q HA -0.094 4.245 4.340 -0.001 0.000 0.209 770 Q C 1.465 177.510 176.000 0.075 0.000 0.961 770 Q CA 0.546 56.422 55.803 0.122 0.000 0.945 770 Q CB -0.260 28.589 28.738 0.185 0.000 1.012 770 Q HN 0.765 nan 8.270 nan 0.000 0.515 771 N N 0.241 118.939 118.700 -0.004 0.000 2.348 771 N HA -0.153 4.587 4.740 -0.001 0.000 0.185 771 N C 1.357 176.820 175.510 -0.079 0.000 1.019 771 N CA 0.776 53.743 53.050 -0.138 0.000 0.880 771 N CB 0.062 38.458 38.487 -0.152 0.000 0.965 771 N HN 0.013 nan 8.380 nan 0.000 0.437 772 V N -0.485 119.410 119.914 -0.030 0.000 2.255 772 V HA -0.172 3.948 4.120 -0.001 0.000 0.247 772 V C 2.238 178.320 176.094 -0.021 0.000 1.051 772 V CA 2.190 64.474 62.300 -0.026 0.000 1.018 772 V CB -1.114 30.703 31.823 -0.010 0.000 0.641 772 V HN 0.567 nan 8.190 nan 0.000 0.445 773 G N -1.726 107.077 108.800 0.005 0.000 2.545 773 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.212 773 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.212 773 G C 1.728 176.650 174.900 0.036 0.000 1.144 773 G CA 0.738 45.854 45.100 0.027 0.000 0.813 773 G HN 0.476 nan 8.290 nan 0.000 0.531 774 S N 1.237 116.949 115.700 0.019 0.000 2.442 774 S HA -0.071 4.398 4.470 -0.001 0.000 0.236 774 S C 2.454 177.023 174.600 -0.052 0.000 1.007 774 S CA 1.132 59.335 58.200 0.006 0.000 0.965 774 S CB -0.085 63.118 63.200 0.005 0.000 0.773 774 S HN 0.302 nan 8.310 nan 0.000 0.504 775 S N 1.809 117.461 115.700 -0.079 0.000 2.555 775 S HA 0.090 4.559 4.470 -0.001 0.000 0.230 775 S C 0.485 175.084 174.600 -0.002 0.000 0.978 775 S CA -0.053 58.102 58.200 -0.075 0.000 0.934 775 S CB -0.255 62.887 63.200 -0.096 0.000 0.766 775 S HN 0.451 nan 8.310 nan 0.000 0.533 776 N N 1.661 120.397 118.700 0.060 0.000 2.359 776 N HA 0.102 4.841 4.740 -0.001 0.000 0.261 776 N C -0.562 175.115 175.510 0.278 0.000 1.267 776 N CA 0.381 53.533 53.050 0.170 0.000 0.864 776 N CB 0.424 39.120 38.487 0.348 0.000 1.063 776 N HN 0.244 nan 8.380 nan 0.000 0.474 777 C N 3.786 123.270 119.300 0.306 0.000 3.113 777 C HA 0.547 5.006 4.460 -0.001 0.000 0.376 777 C C -0.820 174.391 174.990 0.369 0.000 1.077 777 C CA -0.985 58.215 59.018 0.303 0.000 1.253 777 C CB 0.378 28.198 27.740 0.134 0.000 1.637 777 C HN 0.761 nan 8.230 nan 0.000 0.535 778 I N 4.992 125.812 120.570 0.416 0.000 2.406 778 I HA 0.568 4.738 4.170 -0.001 0.000 0.290 778 I C -0.116 176.113 176.117 0.187 0.000 0.999 778 I CA 0.383 61.893 61.300 0.350 0.000 1.124 778 I CB 1.807 40.048 38.000 0.402 0.000 1.289 778 I HN 0.766 nan 8.210 nan 0.000 0.441 779 T N 8.153 122.798 114.554 0.152 0.000 2.771 779 T HA 0.573 4.923 4.350 -0.001 0.000 0.281 779 T C -0.391 174.359 174.700 0.082 0.000 0.982 779 T CA -0.389 61.766 62.100 0.092 0.000 0.978 779 T CB 0.911 69.827 68.868 0.079 0.000 0.930 779 T HN 0.356 nan 8.240 nan 0.000 0.447 780 L N 3.461 124.720 121.223 0.060 0.000 2.354 780 L HA 0.712 5.051 4.340 -0.001 0.000 0.269 780 L C -0.461 176.445 176.870 0.061 0.000 1.005 780 L CA -0.850 54.033 54.840 0.072 0.000 0.819 780 L CB 2.086 44.204 42.059 0.097 0.000 1.311 780 L HN 0.436 nan 8.230 nan 0.000 0.423 781 M N 2.981 122.629 119.600 0.081 0.000 2.324 781 M HA 0.411 4.890 4.480 -0.001 0.000 0.288 781 M C -1.285 175.084 176.300 0.114 0.000 1.097 781 M CA -0.418 54.932 55.300 0.083 0.000 0.928 781 M CB 2.979 35.606 32.600 0.044 0.000 1.648 781 M HN 0.685 nan 8.290 nan 0.000 0.460 782 E N 1.787 122.085 120.200 0.165 0.000 2.449 782 E HA 0.827 5.176 4.350 -0.001 0.000 0.278 782 E C -1.356 175.317 176.600 0.121 0.000 0.992 782 E CA -1.256 55.218 56.400 0.124 0.000 0.807 782 E CB 1.625 31.388 29.700 0.105 0.000 1.350 782 E HN 0.642 nan 8.360 nan 0.000 0.462 783 A N 0.846 123.709 122.820 0.071 0.000 2.407 783 A HA 0.526 4.846 4.320 -0.001 0.000 0.248 783 A C -0.115 177.502 177.584 0.055 0.000 1.082 783 A CA 0.106 52.178 52.037 0.057 0.000 0.785 783 A CB 0.813 19.832 19.000 0.033 0.000 1.020 783 A HN 0.434 nan 8.150 nan 0.000 0.489 784 S N -0.392 115.343 115.700 0.059 0.000 2.607 784 S HA 0.783 5.253 4.470 -0.001 0.000 0.273 784 S C -0.162 174.459 174.600 0.035 0.000 1.148 784 S CA 0.661 58.889 58.200 0.046 0.000 0.833 784 S CB 1.305 64.563 63.200 0.098 0.000 1.130 784 S HN 2.756 nan 8.310 nan 0.000 0.470 785 G N 2.918 111.731 108.800 0.021 0.000 2.746 785 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.685 785 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.685 785 G C -2.322 172.585 174.900 0.010 0.000 1.350 785 G CA -0.279 44.832 45.100 0.018 0.000 0.837 785 G HN 0.580 nan 8.290 nan 0.000 0.564 786 P HA -0.102 nan 4.420 nan 0.000 0.214 786 P C 2.032 179.336 177.300 0.006 0.000 1.169 786 P CA 2.672 65.775 63.100 0.006 0.000 0.908 786 P CB -0.110 31.594 31.700 0.006 0.000 0.791 787 T N -1.978 112.582 114.554 0.009 0.000 2.995 787 T HA -0.073 4.276 4.350 -0.001 0.000 0.269 787 T C 0.907 175.613 174.700 0.010 0.000 1.091 787 T CA 0.723 62.828 62.100 0.009 0.000 1.128 787 T CB -0.911 67.963 68.868 0.010 0.000 0.891 787 T HN 0.329 nan 8.240 nan 0.000 0.492 788 N N 0.423 119.131 118.700 0.012 0.000 2.818 788 N HA -0.193 4.547 4.740 -0.001 0.000 0.250 788 N C 0.501 176.022 175.510 0.019 0.000 1.108 788 N CA 0.780 53.838 53.050 0.015 0.000 0.745 788 N CB -0.572 37.921 38.487 0.009 0.000 1.104 788 N HN 0.578 nan 8.380 nan 0.000 0.557 789 E N -0.125 120.087 120.200 0.021 0.000 2.490 789 E HA 0.027 4.377 4.350 -0.001 0.000 0.209 789 E C -0.646 175.971 176.600 0.028 0.000 0.971 789 E CA -0.254 56.159 56.400 0.022 0.000 0.988 789 E CB 0.348 30.058 29.700 0.017 0.000 1.029 789 E HN 0.299 nan 8.360 nan 0.000 0.496 790 D N 1.155 121.576 120.400 0.034 0.000 2.304 790 D HA 0.103 4.743 4.640 -0.001 0.000 0.247 790 D C -0.307 176.029 176.300 0.059 0.000 1.089 790 D CA -0.312 53.713 54.000 0.042 0.000 0.910 790 D CB 1.573 42.401 40.800 0.046 0.000 1.199 790 D HN 0.056 nan 8.370 nan 0.000 0.426 791 L N 3.096 124.352 121.223 0.055 0.000 2.261 791 L HA 0.181 4.521 4.340 -0.001 0.000 0.289 791 L C -1.075 175.846 176.870 0.084 0.000 1.059 791 L CA -0.587 54.290 54.840 0.061 0.000 0.816 791 L CB 0.025 42.100 42.059 0.027 0.000 1.191 791 L HN 0.240 nan 8.230 nan 0.000 0.431 792 Y N 6.169 126.476 120.300 0.012 0.000 2.335 792 Y HA 0.526 5.075 4.550 -0.001 0.000 0.331 792 Y C -0.502 175.407 175.900 0.015 0.000 1.094 792 Y CA -0.226 57.881 58.100 0.012 0.000 1.253 792 Y CB 0.787 39.252 38.460 0.009 0.000 1.203 792 Y HN 0.630 nan 8.280 nan 0.000 0.508 793 I N 5.962 126.079 120.570 -0.755 0.000 2.656 793 I HA 0.508 4.677 4.170 -0.001 0.000 0.292 793 I C -1.481 174.265 176.117 -0.618 0.000 1.144 793 I CA -0.328 60.684 61.300 -0.482 0.000 1.038 793 I CB 1.625 39.500 38.000 -0.208 0.000 1.244 793 I HN 0.759 nan 8.210 nan 0.000 0.420 794 S N 5.646 121.156 115.700 -0.317 0.000 2.569 794 S HA 0.691 5.160 4.470 -0.001 0.000 0.280 794 S C -1.198 173.375 174.600 -0.045 0.000 1.111 794 S CA -0.677 57.426 58.200 -0.162 0.000 0.887 794 S CB 1.685 64.865 63.200 -0.033 0.000 1.095 794 S HN 0.663 nan 8.310 nan 0.000 0.476 795 C N 2.107 121.393 119.300 -0.023 0.000 2.369 795 C HA 0.813 5.272 4.460 -0.001 0.000 0.322 795 C C -0.037 174.966 174.990 0.022 0.000 1.258 795 C CA -0.353 58.674 59.018 0.016 0.000 1.487 795 C CB 1.017 28.762 27.740 0.009 0.000 2.165 795 C HN 0.959 nan 8.230 nan 0.000 0.483 796 T N 4.950 119.531 114.554 0.045 0.000 2.786 796 T HA 0.532 4.881 4.350 -0.001 0.000 0.283 796 T C -0.405 174.320 174.700 0.042 0.000 0.992 796 T CA -0.199 61.910 62.100 0.015 0.000 0.954 796 T CB 0.722 69.578 68.868 -0.021 0.000 0.934 796 T HN 0.561 nan 8.240 nan 0.000 0.440 797 M N 4.792 124.402 119.600 0.016 0.000 1.999 797 M HA 0.288 4.767 4.480 -0.001 0.000 0.299 797 M C -2.181 174.119 176.300 -0.001 0.000 0.900 797 M CA -2.056 53.274 55.300 0.051 0.000 0.904 797 M CB 2.463 35.091 32.600 0.046 0.000 1.477 797 M HN 0.226 nan 8.290 nan 0.000 0.403 798 P HA 0.000 nan 4.420 nan 0.000 0.236 798 P C 0.119 177.407 177.300 -0.020 0.000 1.177 798 P CA 0.645 63.689 63.100 -0.094 0.000 0.773 798 P CB 0.339 31.888 31.700 -0.251 0.000 0.878 799 S N -1.233 114.492 115.700 0.041 0.000 2.399 799 S HA 0.353 4.822 4.470 -0.001 0.000 0.198 799 S C -0.189 174.452 174.600 0.068 0.000 1.294 799 S CA -0.613 57.618 58.200 0.052 0.000 1.237 799 S CB -1.157 62.088 63.200 0.074 0.000 1.286 799 S HN -0.099 nan 8.310 nan 0.000 0.404 800 I N 2.281 122.890 120.570 0.065 0.000 2.347 800 I HA 0.194 4.363 4.170 -0.001 0.000 0.294 800 I C 0.093 176.275 176.117 0.108 0.000 1.090 800 I CA 0.004 61.368 61.300 0.106 0.000 1.314 800 I CB 0.434 38.490 38.000 0.093 0.000 1.423 800 I HN 0.402 nan 8.210 nan 0.000 0.503 801 E N 7.472 127.765 120.200 0.155 0.000 2.046 801 E HA 0.605 4.954 4.350 -0.001 0.000 0.279 801 E C -0.653 175.971 176.600 0.041 0.000 0.989 801 E CA -0.131 56.327 56.400 0.097 0.000 0.798 801 E CB 1.607 31.370 29.700 0.104 0.000 1.086 801 E HN 0.485 nan 8.360 nan 0.000 0.399 802 I N 1.490 122.036 120.570 -0.040 0.000 3.093 802 I HA 0.717 4.887 4.170 -0.001 0.000 0.308 802 I C -0.851 175.190 176.117 -0.127 0.000 1.303 802 I CA -0.553 60.655 61.300 -0.154 0.000 0.975 802 I CB 2.281 40.207 38.000 -0.124 0.000 1.286 802 I HN 0.580 nan 8.210 nan 0.000 0.459 803 G N 0.456 109.160 108.800 -0.160 0.000 2.579 803 G HA2 0.421 4.380 3.960 -0.001 0.000 0.292 803 G HA3 0.421 4.380 3.960 -0.001 0.000 0.292 803 G C -0.494 174.336 174.900 -0.118 0.000 1.484 803 G CA 0.265 45.293 45.100 -0.121 0.000 0.813 803 G HN 0.623 nan 8.290 nan 0.000 0.515 804 T N -2.595 111.903 114.554 -0.093 0.000 3.091 804 T HA 0.501 4.851 4.350 -0.001 0.000 0.277 804 T C 0.034 174.699 174.700 -0.059 0.000 0.996 804 T CA 0.004 62.059 62.100 -0.075 0.000 0.897 804 T CB 0.373 69.203 68.868 -0.063 0.000 1.109 804 T HN 0.672 nan 8.240 nan 0.000 0.534 805 V N 0.795 120.672 119.914 -0.062 0.000 2.789 805 V HA 0.835 4.955 4.120 -0.001 0.000 0.311 805 V C 0.619 176.689 176.094 -0.039 0.000 1.073 805 V CA 0.131 62.405 62.300 -0.043 0.000 0.921 805 V CB 1.052 32.850 31.823 -0.040 0.000 1.009 805 V HN 0.911 nan 8.190 nan 0.000 0.426 806 G N 2.543 111.328 108.800 -0.025 0.000 2.707 806 G HA2 0.433 4.392 3.960 -0.001 0.000 0.686 806 G HA3 0.433 4.392 3.960 -0.001 0.000 0.686 806 G C 0.524 175.411 174.900 -0.022 0.000 1.315 806 G CA -0.212 44.877 45.100 -0.018 0.000 0.832 806 G HN 2.232 nan 8.290 nan 0.000 0.573 807 G N -0.189 108.604 108.800 -0.012 0.000 2.684 807 G HA2 0.075 4.034 3.960 -0.001 0.000 0.332 807 G HA3 0.075 4.034 3.960 -0.001 0.000 0.332 807 G C 2.065 176.960 174.900 -0.008 0.000 1.306 807 G CA 2.462 47.557 45.100 -0.008 0.000 1.002 807 G HN 2.521 nan 8.290 nan 0.000 0.545 808 G N -0.737 108.056 108.800 -0.011 0.000 2.470 808 G HA2 0.092 4.051 3.960 -0.001 0.000 0.220 808 G HA3 0.092 4.051 3.960 -0.001 0.000 0.220 808 G C 1.890 176.781 174.900 -0.016 0.000 1.121 808 G CA 2.324 47.420 45.100 -0.006 0.000 0.766 808 G HN 1.875 nan 8.290 nan 0.000 0.553 809 T N -1.555 112.980 114.554 -0.031 0.000 3.163 809 T HA 0.004 4.354 4.350 -0.001 0.000 0.260 809 T C 1.841 176.526 174.700 -0.025 0.000 1.156 809 T CA 0.847 62.927 62.100 -0.034 0.000 1.072 809 T CB -0.221 68.617 68.868 -0.049 0.000 0.937 809 T HN 0.115 nan 8.240 nan 0.000 0.528 810 N N 0.883 119.571 118.700 -0.020 0.000 2.446 810 N HA 0.195 4.934 4.740 -0.001 0.000 0.179 810 N C 0.403 175.897 175.510 -0.026 0.000 1.054 810 N CA 0.229 53.267 53.050 -0.019 0.000 0.905 810 N CB -0.150 38.329 38.487 -0.014 0.000 0.973 810 N HN 0.518 nan 8.380 nan 0.000 0.448 811 L N 0.851 122.062 121.223 -0.021 0.000 2.395 811 L HA 0.210 4.549 4.340 -0.001 0.000 0.269 811 L C 1.741 178.589 176.870 -0.036 0.000 1.133 811 L CA -0.414 54.409 54.840 -0.030 0.000 0.812 811 L CB 1.141 43.205 42.059 0.008 0.000 1.125 811 L HN -0.085 nan 8.230 nan 0.000 0.452 812 L N 2.059 123.245 121.223 -0.062 0.000 2.027 812 L HA -0.079 4.261 4.340 -0.001 0.000 0.206 812 L C -0.398 176.451 176.870 -0.035 0.000 1.074 812 L CA 1.207 56.014 54.840 -0.056 0.000 0.745 812 L CB -1.444 40.566 42.059 -0.082 0.000 0.898 812 L HN 0.575 nan 8.230 nan 0.000 0.433 813 P HA -0.192 nan 4.420 nan 0.000 0.215 813 P C 1.336 178.633 177.300 -0.005 0.000 1.157 813 P CA 1.205 64.300 63.100 -0.010 0.000 0.868 813 P CB -0.107 31.598 31.700 0.009 0.000 0.788 814 Q N -0.311 119.488 119.800 -0.002 0.000 2.297 814 Q HA -0.115 4.224 4.340 -0.001 0.000 0.204 814 Q C 1.996 177.989 176.000 -0.011 0.000 0.962 814 Q CA 1.204 57.004 55.803 -0.004 0.000 0.879 814 Q CB -1.071 27.665 28.738 -0.004 0.000 0.947 814 Q HN 0.452 nan 8.270 nan 0.000 0.462 815 Q N 0.602 120.393 119.800 -0.015 0.000 2.167 815 Q HA -0.005 4.334 4.340 -0.001 0.000 0.202 815 Q C 2.083 178.077 176.000 -0.009 0.000 0.970 815 Q CA 1.247 57.041 55.803 -0.016 0.000 0.855 815 Q CB -0.127 28.599 28.738 -0.020 0.000 0.911 815 Q HN 0.504 nan 8.270 nan 0.000 0.438 816 A N 0.239 123.053 122.820 -0.009 0.000 1.877 816 A HA -0.207 4.112 4.320 -0.001 0.000 0.216 816 A C 2.289 179.876 177.584 0.004 0.000 1.186 816 A CA 1.366 53.401 52.037 -0.003 0.000 0.620 816 A CB -0.944 18.053 19.000 -0.005 0.000 0.822 816 A HN 0.497 nan 8.150 nan 0.000 0.443 817 C N -0.737 118.566 119.300 0.005 0.000 2.425 817 C HA -0.025 4.435 4.460 -0.001 0.000 0.277 817 C C 2.615 177.612 174.990 0.012 0.000 1.280 817 C CA 0.922 59.947 59.018 0.011 0.000 1.744 817 C CB -1.529 26.217 27.740 0.010 0.000 1.989 817 C HN 0.614 nan 8.230 nan 0.000 0.491 818 L N 0.107 121.331 121.223 0.001 0.000 2.141 818 L HA -0.197 4.143 4.340 -0.001 0.000 0.209 818 L C 2.768 179.648 176.870 0.015 0.000 1.094 818 L CA 1.409 56.249 54.840 -0.001 0.000 0.763 818 L CB -0.683 41.367 42.059 -0.015 0.000 0.908 818 L HN 0.452 nan 8.230 nan 0.000 0.437 819 Q N -0.639 119.170 119.800 0.014 0.000 2.123 819 Q HA -0.161 4.178 4.340 -0.001 0.000 0.199 819 Q C 2.367 178.387 176.000 0.034 0.000 0.966 819 Q CA 1.200 57.015 55.803 0.020 0.000 0.845 819 Q CB -0.052 28.692 28.738 0.010 0.000 0.907 819 Q HN 0.527 nan 8.270 nan 0.000 0.439 820 M N 0.223 119.845 119.600 0.037 0.000 2.082 820 M HA -0.230 4.249 4.480 -0.001 0.000 0.258 820 M C 1.851 178.208 176.300 0.094 0.000 1.069 820 M CA 1.542 56.873 55.300 0.052 0.000 1.102 820 M CB -0.272 32.358 32.600 0.049 0.000 1.336 820 M HN 0.237 nan 8.290 nan 0.000 0.404 821 L N -0.980 120.310 121.223 0.112 0.000 2.554 821 L HA 0.112 4.452 4.340 -0.001 0.000 0.226 821 L C 1.350 178.351 176.870 0.218 0.000 1.137 821 L CA 0.322 55.284 54.840 0.204 0.000 0.863 821 L CB -0.547 41.568 42.059 0.094 0.000 0.985 821 L HN 0.645 nan 8.230 nan 0.000 0.451 822 G N 0.658 109.529 108.800 0.119 0.000 2.147 822 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.244 822 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.244 822 G C 0.617 175.560 174.900 0.071 0.000 1.005 822 G CA 0.400 45.555 45.100 0.092 0.000 0.713 822 G HN 0.354 nan 8.290 nan 0.000 0.515 823 V N -3.024 116.919 119.914 0.048 0.000 3.176 823 V HA 0.488 4.607 4.120 -0.001 0.000 0.332 823 V C 0.738 176.830 176.094 -0.004 0.000 1.414 823 V CA 0.294 62.604 62.300 0.016 0.000 1.133 823 V CB 0.865 32.684 31.823 -0.007 0.000 1.088 823 V HN 0.383 nan 8.190 nan 0.000 0.473 824 Q N 2.132 121.933 119.800 0.002 0.000 2.311 824 Q HA 0.441 4.781 4.340 -0.001 0.000 0.272 824 Q C 0.812 176.806 176.000 -0.010 0.000 1.012 824 Q CA 1.810 57.608 55.803 -0.008 0.000 0.891 824 Q CB 0.836 29.572 28.738 -0.003 0.000 1.201 824 Q HN 1.100 nan 8.270 nan 0.000 0.391 825 G N 2.798 111.587 108.800 -0.019 0.000 2.697 825 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.240 825 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.240 825 G C -0.637 174.250 174.900 -0.022 0.000 1.346 825 G CA -0.298 44.792 45.100 -0.018 0.000 0.887 825 G HN 1.012 nan 8.290 nan 0.000 0.569 826 A N -1.171 121.642 122.820 -0.013 0.000 2.401 826 A HA 0.526 4.845 4.320 -0.001 0.000 0.259 826 A C 0.803 178.388 177.584 0.001 0.000 1.103 826 A CA 0.710 52.738 52.037 -0.015 0.000 0.789 826 A CB 0.723 19.730 19.000 0.013 0.000 1.035 826 A HN 2.259 nan 8.150 nan 0.000 0.491 827 C N 4.774 124.071 119.300 -0.004 0.000 2.322 827 C HA 0.328 4.787 4.460 -0.001 0.000 0.343 827 C C 1.511 176.521 174.990 0.034 0.000 1.190 827 C CA -0.845 58.181 59.018 0.012 0.000 1.704 827 C CB -0.995 26.748 27.740 0.005 0.000 2.293 827 C HN 0.907 nan 8.230 nan 0.000 0.523 828 K N 2.895 123.320 120.400 0.041 0.000 2.009 828 K HA -0.093 4.226 4.320 -0.001 0.000 0.210 828 K C 1.298 177.931 176.600 0.055 0.000 1.049 828 K CA 1.807 58.127 56.287 0.055 0.000 0.929 828 K CB -0.255 32.270 32.500 0.042 0.000 0.714 828 K HN 0.729 nan 8.250 nan 0.000 0.440 829 D N 0.193 120.617 120.400 0.041 0.000 2.348 829 D HA -0.070 4.570 4.640 -0.001 0.000 0.216 829 D C 0.123 176.447 176.300 0.041 0.000 0.970 829 D CA 0.630 54.653 54.000 0.038 0.000 0.889 829 D CB -0.059 40.758 40.800 0.028 0.000 0.912 829 D HN 0.087 nan 8.370 nan 0.000 0.524 830 N N 0.077 118.802 118.700 0.042 0.000 2.824 830 N HA 0.143 4.883 4.740 -0.001 0.000 0.224 830 N C -2.952 172.578 175.510 0.033 0.000 1.418 830 N CA -1.342 51.731 53.050 0.039 0.000 0.743 830 N CB 0.965 39.468 38.487 0.028 0.000 1.395 830 N HN -0.283 nan 8.380 nan 0.000 0.548 831 P HA 0.158 nan 4.420 nan 0.000 0.260 831 P C 0.908 178.177 177.300 -0.050 0.000 1.172 831 P CA 1.165 64.278 63.100 0.023 0.000 0.760 831 P CB 0.469 32.269 31.700 0.167 0.000 0.773 832 G N 2.945 111.675 108.800 -0.117 0.000 2.217 832 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.246 832 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.246 832 G C 1.171 176.035 174.900 -0.060 0.000 0.990 832 G CA 0.517 45.550 45.100 -0.111 0.000 0.627 832 G HN 0.527 nan 8.290 nan 0.000 0.522 833 E N 1.255 121.435 120.200 -0.034 0.000 2.110 833 E HA -0.058 4.292 4.350 -0.001 0.000 0.193 833 E C 2.240 178.829 176.600 -0.018 0.000 0.988 833 E CA 1.933 58.325 56.400 -0.015 0.000 0.804 833 E CB -0.327 29.375 29.700 0.004 0.000 0.745 833 E HN 0.503 nan 8.360 nan 0.000 0.458 834 N N 0.247 118.932 118.700 -0.026 0.000 2.106 834 N HA -0.107 4.633 4.740 -0.001 0.000 0.188 834 N C 1.628 177.110 175.510 -0.047 0.000 1.029 834 N CA 1.700 54.734 53.050 -0.027 0.000 0.848 834 N CB -0.715 37.757 38.487 -0.027 0.000 1.007 834 N HN 0.302 nan 8.380 nan 0.000 0.423 835 A N 1.380 124.163 122.820 -0.063 0.000 1.933 835 A HA -0.113 4.206 4.320 -0.001 0.000 0.218 835 A C 2.265 179.813 177.584 -0.060 0.000 1.175 835 A CA 1.172 53.166 52.037 -0.072 0.000 0.628 835 A CB -0.381 18.567 19.000 -0.085 0.000 0.814 835 A HN 0.236 nan 8.150 nan 0.000 0.444 836 R N -1.305 119.166 120.500 -0.049 0.000 2.075 836 R HA -0.152 4.187 4.340 -0.001 0.000 0.232 836 R C 2.499 178.772 176.300 -0.047 0.000 1.126 836 R CA 1.602 57.679 56.100 -0.038 0.000 0.963 836 R CB -0.251 30.034 30.300 -0.025 0.000 0.858 836 R HN 0.612 nan 8.270 nan 0.000 0.435 837 Q N 0.921 120.693 119.800 -0.047 0.000 2.119 837 Q HA -0.135 4.204 4.340 -0.001 0.000 0.201 837 Q C 1.842 177.760 176.000 -0.137 0.000 0.972 837 Q CA 1.273 57.035 55.803 -0.069 0.000 0.847 837 Q CB -0.221 28.503 28.738 -0.023 0.000 0.903 837 Q HN 0.200 nan 8.270 nan 0.000 0.433 838 L N 0.013 121.171 121.223 -0.108 0.000 2.093 838 L HA 0.046 4.385 4.340 -0.001 0.000 0.208 838 L C 2.038 178.852 176.870 -0.093 0.000 1.085 838 L CA 2.117 56.887 54.840 -0.117 0.000 0.755 838 L CB -1.164 40.841 42.059 -0.091 0.000 0.904 838 L HN 0.245 nan 8.230 nan 0.000 0.435 839 A N -0.421 122.361 122.820 -0.064 0.000 1.902 839 A HA -0.191 4.128 4.320 -0.001 0.000 0.217 839 A C 2.378 179.932 177.584 -0.050 0.000 1.181 839 A CA 1.541 53.560 52.037 -0.030 0.000 0.623 839 A CB -0.490 18.499 19.000 -0.018 0.000 0.818 839 A HN 0.478 nan 8.150 nan 0.000 0.443 840 R N -0.608 119.845 120.500 -0.080 0.000 2.081 840 R HA -0.084 4.255 4.340 -0.001 0.000 0.235 840 R C 2.017 178.235 176.300 -0.137 0.000 1.131 840 R CA 1.616 57.661 56.100 -0.090 0.000 0.960 840 R CB -0.611 29.636 30.300 -0.088 0.000 0.856 840 R HN 0.575 nan 8.270 nan 0.000 0.436 841 I N 0.432 120.863 120.570 -0.232 0.000 2.226 841 I HA -0.257 3.912 4.170 -0.001 0.000 0.245 841 I C 2.400 178.431 176.117 -0.144 0.000 1.100 841 I CA 1.083 62.206 61.300 -0.295 0.000 1.374 841 I CB -0.241 37.490 38.000 -0.449 0.000 1.057 841 I HN -0.061 nan 8.210 nan 0.000 0.413 842 V N -0.099 119.764 119.914 -0.085 0.000 2.295 842 V HA -0.373 3.746 4.120 -0.001 0.000 0.246 842 V C 2.580 178.652 176.094 -0.036 0.000 1.049 842 V CA 2.066 64.351 62.300 -0.026 0.000 1.024 842 V CB -0.552 31.301 31.823 0.050 0.000 0.648 842 V HN 0.643 nan 8.190 nan 0.000 0.447 843 C N 0.723 120.002 119.300 -0.035 0.000 2.429 843 C HA -0.093 4.366 4.460 -0.001 0.000 0.277 843 C C 2.948 177.918 174.990 -0.033 0.000 1.262 843 C CA 1.043 60.044 59.018 -0.028 0.000 1.733 843 C CB -1.542 26.185 27.740 -0.022 0.000 2.010 843 C HN 0.668 nan 8.230 nan 0.000 0.483 844 G N -0.761 108.013 108.800 -0.043 0.000 2.402 844 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.216 844 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.216 844 G C 1.763 176.647 174.900 -0.026 0.000 1.162 844 G CA 1.554 46.635 45.100 -0.032 0.000 0.777 844 G HN 0.539 nan 8.290 nan 0.000 0.539 845 T N 0.847 115.379 114.554 -0.036 0.000 2.821 845 T HA -0.076 4.274 4.350 -0.001 0.000 0.267 845 T C 2.525 177.200 174.700 -0.041 0.000 1.046 845 T CA 1.014 63.096 62.100 -0.029 0.000 1.139 845 T CB -0.179 68.668 68.868 -0.034 0.000 0.871 845 T HN 0.052 nan 8.240 nan 0.000 0.454 846 V N 1.642 121.525 119.914 -0.052 0.000 2.287 846 V HA -0.211 3.908 4.120 -0.001 0.000 0.248 846 V C 2.451 178.527 176.094 -0.029 0.000 1.053 846 V CA 1.851 64.112 62.300 -0.065 0.000 1.027 846 V CB -0.554 31.234 31.823 -0.057 0.000 0.646 846 V HN 0.482 nan 8.190 nan 0.000 0.447 847 M N -0.407 119.182 119.600 -0.018 0.000 2.159 847 M HA -0.178 4.302 4.480 -0.001 0.000 0.263 847 M C 2.153 178.454 176.300 0.001 0.000 1.063 847 M CA 2.121 57.415 55.300 -0.010 0.000 1.110 847 M CB -0.277 32.307 32.600 -0.027 0.000 1.374 847 M HN 0.380 nan 8.290 nan 0.000 0.411 848 A N 0.012 122.833 122.820 0.002 0.000 1.877 848 A HA -0.087 4.232 4.320 -0.001 0.000 0.216 848 A C 2.255 179.864 177.584 0.041 0.000 1.186 848 A CA 1.890 53.936 52.037 0.016 0.000 0.620 848 A CB -1.672 17.337 19.000 0.015 0.000 0.822 848 A HN 0.615 nan 8.150 nan 0.000 0.443 849 G N -0.703 108.123 108.800 0.043 0.000 2.422 849 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.218 849 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.218 849 G C 1.398 176.459 174.900 0.269 0.000 1.146 849 G CA 0.970 46.150 45.100 0.133 0.000 0.769 849 G HN 0.492 nan 8.290 nan 0.000 0.547 850 E N 0.195 120.484 120.200 0.148 0.000 2.106 850 E HA 0.022 4.371 4.350 -0.001 0.000 0.192 850 E C 2.583 179.225 176.600 0.070 0.000 0.984 850 E CA 0.153 56.633 56.400 0.134 0.000 0.806 850 E CB -0.283 29.464 29.700 0.078 0.000 0.750 850 E HN 0.395 nan 8.360 nan 0.000 0.458 851 L N 0.550 121.801 121.223 0.047 0.000 2.017 851 L HA -0.184 4.156 4.340 -0.001 0.000 0.208 851 L C 2.638 179.521 176.870 0.021 0.000 1.073 851 L CA 1.288 56.141 54.840 0.022 0.000 0.745 851 L CB -0.254 41.812 42.059 0.011 0.000 0.894 851 L HN 0.125 nan 8.230 nan 0.000 0.432 852 S N -0.424 115.297 115.700 0.034 0.000 2.371 852 S HA -0.156 4.313 4.470 -0.001 0.000 0.224 852 S C 1.823 176.418 174.600 -0.008 0.000 1.029 852 S CA 1.043 59.255 58.200 0.020 0.000 0.978 852 S CB -0.143 63.078 63.200 0.035 0.000 0.833 852 S HN 0.316 nan 8.310 nan 0.000 0.466 853 L N 1.484 122.687 121.223 -0.033 0.000 2.093 853 L HA 0.132 4.471 4.340 -0.001 0.000 0.208 853 L C 2.125 178.943 176.870 -0.086 0.000 1.085 853 L CA 1.725 56.485 54.840 -0.133 0.000 0.755 853 L CB -0.613 41.202 42.059 -0.406 0.000 0.904 853 L HN 0.284 nan 8.230 nan 0.000 0.435 854 M N -0.648 118.926 119.600 -0.044 0.000 2.229 854 M HA -0.052 4.428 4.480 -0.001 0.000 0.264 854 M C 2.356 178.648 176.300 -0.013 0.000 1.063 854 M CA 1.469 56.755 55.300 -0.023 0.000 1.114 854 M CB -1.533 31.066 32.600 -0.002 0.000 1.387 854 M HN 0.451 nan 8.290 nan 0.000 0.420 855 A N 0.275 123.089 122.820 -0.009 0.000 1.898 855 A HA 0.057 4.376 4.320 -0.001 0.000 0.216 855 A C 2.444 180.026 177.584 -0.004 0.000 1.181 855 A CA 1.876 53.911 52.037 -0.003 0.000 0.620 855 A CB -0.847 18.153 19.000 -0.000 0.000 0.819 855 A HN 0.444 nan 8.150 nan 0.000 0.442 856 A N -0.158 122.655 122.820 -0.012 0.000 1.902 856 A HA -0.061 4.259 4.320 -0.001 0.000 0.217 856 A C 2.155 179.742 177.584 0.006 0.000 1.181 856 A CA 1.576 53.610 52.037 -0.006 0.000 0.623 856 A CB -0.636 18.352 19.000 -0.020 0.000 0.818 856 A HN 0.470 nan 8.150 nan 0.000 0.443 857 L N -0.913 120.305 121.223 -0.009 0.000 2.093 857 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 857 L C 3.007 179.878 176.870 0.001 0.000 1.085 857 L CA 0.980 55.817 54.840 -0.005 0.000 0.755 857 L CB -0.456 41.589 42.059 -0.023 0.000 0.904 857 L HN 0.414 nan 8.230 nan 0.000 0.435 858 A N -0.110 122.711 122.820 0.000 0.000 1.968 858 A HA -0.028 4.292 4.320 -0.001 0.000 0.217 858 A C 2.462 180.052 177.584 0.009 0.000 1.169 858 A CA 1.426 53.465 52.037 0.004 0.000 0.638 858 A CB -0.514 18.488 19.000 0.004 0.000 0.812 858 A HN 0.366 nan 8.150 nan 0.000 0.446 859 A N -1.562 121.266 122.820 0.013 0.000 2.067 859 A HA 0.388 4.707 4.320 -0.001 0.000 0.217 859 A C 1.762 179.364 177.584 0.029 0.000 1.156 859 A CA 1.329 53.377 52.037 0.018 0.000 0.683 859 A CB -0.823 18.186 19.000 0.016 0.000 0.808 859 A HN 1.924 nan 8.150 nan 0.000 0.455 860 G N -1.477 107.346 108.800 0.037 0.000 2.255 860 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.239 860 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.239 860 G C 0.041 175.012 174.900 0.119 0.000 1.083 860 G CA 0.606 45.731 45.100 0.043 0.000 0.826 860 G HN 1.429 nan 8.290 nan 0.000 0.493 861 H N 0.000 119.060 119.070 -0.016 0.000 2.539 861 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 861 H CA 0.000 56.039 56.048 -0.016 0.000 1.023 861 H CB 0.000 29.754 29.762 -0.013 0.000 1.292 861 H HN 0.000 nan 8.280 nan 0.000 0.496