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 3cd5_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 HLVKS 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 0.000 176.608 176.600 0.013 0.000 1.382 441 E CA 0.000 56.407 56.400 0.011 0.000 0.976 441 E CB 0.000 29.707 29.700 0.012 0.000 0.812 442 P HA 0.063 nan 4.420 nan 0.000 0.267 442 P C -0.595 176.711 177.300 0.009 0.000 1.328 442 P CA 0.167 63.272 63.100 0.009 0.000 0.990 442 P CB -0.016 31.686 31.700 0.004 0.000 1.168 443 R N 3.774 124.282 120.500 0.013 0.000 2.827 443 R HA 0.248 4.592 4.340 0.007 0.000 0.269 443 R C -2.322 173.984 176.300 0.011 0.000 1.048 443 R CA -1.704 54.404 56.100 0.013 0.000 1.173 443 R CB -1.324 28.985 30.300 0.016 0.000 1.070 443 R HN 0.246 nan 8.270 nan 0.000 0.498 444 P HA 0.066 nan 4.420 nan 0.000 0.269 444 P C 0.134 177.446 177.300 0.019 0.000 1.217 444 P CA -0.179 62.927 63.100 0.009 0.000 0.783 444 P CB 0.435 32.140 31.700 0.008 0.000 0.898 445 N N 0.905 119.616 118.700 0.019 0.000 2.120 445 N HA -0.142 4.603 4.740 0.007 0.000 0.188 445 N C 1.349 176.916 175.510 0.095 0.000 1.024 445 N CA 1.370 54.447 53.050 0.045 0.000 0.852 445 N CB -0.409 38.077 38.487 -0.003 0.000 1.003 445 N HN 0.563 nan 8.380 nan 0.000 0.424 446 E N 0.372 120.619 120.200 0.078 0.000 2.153 446 E HA -0.154 4.200 4.350 0.007 0.000 0.194 446 E C 1.666 178.287 176.600 0.036 0.000 0.988 446 E CA 0.741 57.185 56.400 0.074 0.000 0.811 446 E CB 0.024 29.755 29.700 0.052 0.000 0.746 446 E HN 0.466 nan 8.360 nan 0.000 0.466 447 E N -0.010 120.205 120.200 0.026 0.000 2.076 447 E HA -0.134 4.220 4.350 0.007 0.000 0.190 447 E C 2.007 178.612 176.600 0.008 0.000 0.979 447 E CA 0.725 57.131 56.400 0.010 0.000 0.807 447 E CB 0.051 29.755 29.700 0.007 0.000 0.761 447 E HN 0.257 nan 8.360 nan 0.000 0.454 448 C N 0.903 120.215 119.300 0.021 0.000 2.411 448 C HA -0.094 4.370 4.460 0.007 0.000 0.279 448 C C 2.601 177.601 174.990 0.016 0.000 1.288 448 C CA 0.365 59.396 59.018 0.022 0.000 1.764 448 C CB -0.918 26.842 27.740 0.033 0.000 1.974 448 C HN 0.494 nan 8.230 nan 0.000 0.498 449 L N 0.040 121.275 121.223 0.020 0.000 2.141 449 L HA -0.202 4.142 4.340 0.007 0.000 0.209 449 L C 2.689 179.538 176.870 -0.034 0.000 1.094 449 L CA 1.382 56.214 54.840 -0.013 0.000 0.763 449 L CB -0.495 41.538 42.059 -0.043 0.000 0.908 449 L HN 0.479 nan 8.230 nan 0.000 0.437 450 Q N -0.153 119.631 119.800 -0.027 0.000 2.079 450 Q HA -0.185 4.160 4.340 0.007 0.000 0.200 450 Q C 2.161 178.135 176.000 -0.043 0.000 0.974 450 Q CA 1.523 57.304 55.803 -0.036 0.000 0.840 450 Q CB 0.041 28.760 28.738 -0.031 0.000 0.898 450 Q HN 0.516 nan 8.270 nan 0.000 0.430 451 I N 0.134 120.680 120.570 -0.040 0.000 2.493 451 I HA -0.231 3.943 4.170 0.007 0.000 0.254 451 I C 2.045 178.137 176.117 -0.041 0.000 1.160 451 I CA 0.295 61.561 61.300 -0.057 0.000 1.445 451 I CB -0.138 37.834 38.000 -0.046 0.000 1.086 451 I HN 0.247 nan 8.210 nan 0.000 0.433 452 L N 1.200 122.410 121.223 -0.022 0.000 2.005 452 L HA -0.028 4.316 4.340 0.007 0.000 0.207 452 L C 2.283 179.138 176.870 -0.024 0.000 1.072 452 L CA 2.145 56.977 54.840 -0.013 0.000 0.744 452 L CB -1.170 40.881 42.059 -0.014 0.000 0.895 452 L HN 0.166 nan 8.230 nan 0.000 0.433 453 G N -0.422 108.357 108.800 -0.036 0.000 2.776 453 G HA2 -0.186 3.778 3.960 0.007 0.000 0.209 453 G HA3 -0.186 3.778 3.960 0.007 0.000 0.209 453 G C 0.671 175.547 174.900 -0.039 0.000 1.145 453 G CA -0.131 44.947 45.100 -0.037 0.000 0.791 453 G HN 0.403 nan 8.290 nan 0.000 0.530 454 N N 0.922 119.593 118.700 -0.048 0.000 2.452 454 N HA 0.246 4.990 4.740 0.007 0.000 0.266 454 N C 1.353 176.835 175.510 -0.047 0.000 1.175 454 N CA 0.337 53.350 53.050 -0.061 0.000 0.945 454 N CB 1.406 39.833 38.487 -0.100 0.000 1.063 454 N HN 0.039 nan 8.380 nan 0.000 0.472 455 A N 3.497 126.295 122.820 -0.038 0.000 2.066 455 A HA -0.100 4.224 4.320 0.007 0.000 0.218 455 A C 1.195 178.770 177.584 -0.015 0.000 1.157 455 A CA 0.948 52.973 52.037 -0.021 0.000 0.670 455 A CB -0.068 18.922 19.000 -0.017 0.000 0.804 455 A HN 0.847 nan 8.150 nan 0.000 0.453 456 E N -1.105 119.073 120.200 -0.037 0.000 2.585 456 E HA 0.273 4.627 4.350 0.007 0.000 0.206 456 E C 0.298 176.856 176.600 -0.070 0.000 1.007 456 E CA -0.209 56.175 56.400 -0.028 0.000 1.028 456 E CB 0.234 29.915 29.700 -0.032 0.000 1.087 456 E HN 0.496 nan 8.360 nan 0.000 0.455 457 K N 0.080 120.427 120.400 -0.088 0.000 2.797 457 K HA 0.322 4.646 4.320 0.007 0.000 0.234 457 K C 0.694 177.373 176.600 0.132 0.000 1.805 457 K CA 0.203 56.376 56.287 -0.191 0.000 1.052 457 K CB 0.600 32.761 32.500 -0.565 0.000 2.129 457 K HN 0.172 nan 8.250 nan 0.000 0.412 458 G N 0.956 109.786 108.800 0.050 0.000 2.750 458 G HA2 -0.255 3.709 3.960 0.007 0.000 0.228 458 G HA3 -0.255 3.709 3.960 0.007 0.000 0.228 458 G C 0.588 175.573 174.900 0.142 0.000 1.367 458 G CA -0.016 45.136 45.100 0.086 0.000 0.871 458 G HN 0.436 nan 8.290 nan 0.000 0.560 459 A N -0.280 122.595 122.820 0.091 0.000 2.070 459 A HA 0.038 4.362 4.320 0.007 0.000 0.220 459 A C 2.244 179.884 177.584 0.093 0.000 1.159 459 A CA 2.486 54.570 52.037 0.079 0.000 0.656 459 A CB -0.446 18.575 19.000 0.034 0.000 0.800 459 A HN 1.214 nan 8.150 nan 0.000 0.453 460 K N -1.166 119.296 120.400 0.104 0.000 2.144 460 K HA -0.237 4.087 4.320 0.007 0.000 0.209 460 K C 1.307 177.876 176.600 -0.053 0.000 1.047 460 K CA 2.178 58.478 56.287 0.021 0.000 0.927 460 K CB -0.324 32.187 32.500 0.017 0.000 0.716 460 K HN 0.461 nan 8.250 nan 0.000 0.454 461 F N 0.811 120.758 119.950 -0.005 0.000 2.387 461 F HA 0.158 4.689 4.527 0.007 0.000 0.294 461 F C 0.907 176.706 175.800 -0.002 0.000 1.093 461 F CA 0.002 58.001 58.000 -0.003 0.000 1.420 461 F CB -0.075 38.923 39.000 -0.003 0.000 1.086 461 F HN -0.135 nan 8.300 nan 0.000 0.531 462 L N 0.648 121.978 121.223 0.178 0.000 2.483 462 L HA 0.106 4.450 4.340 0.007 0.000 0.275 462 L C 1.019 177.921 176.870 0.053 0.000 1.220 462 L CA -0.441 54.456 54.840 0.095 0.000 0.833 462 L CB 0.273 42.373 42.059 0.068 0.000 1.102 462 L HN 0.103 nan 8.230 nan 0.000 0.490 463 S N -0.166 115.557 115.700 0.038 0.000 2.686 463 S HA 0.162 4.636 4.470 0.007 0.000 0.270 463 S C 0.491 175.099 174.600 0.014 0.000 1.194 463 S CA -0.685 57.528 58.200 0.021 0.000 0.990 463 S CB 1.250 64.460 63.200 0.018 0.000 1.029 463 S HN 0.600 nan 8.310 nan 0.000 0.560 464 D N 1.041 121.446 120.400 0.008 0.000 2.097 464 D HA 0.037 4.681 4.640 0.007 0.000 0.195 464 D C 2.151 178.451 176.300 -0.001 0.000 0.989 464 D CA 1.920 55.921 54.000 0.003 0.000 0.827 464 D CB -0.798 40.003 40.800 0.002 0.000 0.966 464 D HN 0.692 nan 8.370 nan 0.000 0.456 465 A N 0.381 123.201 122.820 0.001 0.000 2.067 465 A HA -0.154 4.170 4.320 0.007 0.000 0.219 465 A C 1.937 179.521 177.584 -0.000 0.000 1.158 465 A CA 1.258 53.294 52.037 -0.002 0.000 0.661 465 A CB -0.373 18.626 19.000 -0.002 0.000 0.801 465 A HN 0.215 nan 8.150 nan 0.000 0.452 466 E N -0.486 119.718 120.200 0.006 0.000 2.122 466 E HA -0.013 4.341 4.350 0.007 0.000 0.190 466 E C 1.691 178.297 176.600 0.010 0.000 0.977 466 E CA 0.793 57.200 56.400 0.011 0.000 0.820 466 E CB -0.161 29.552 29.700 0.020 0.000 0.770 466 E HN 0.682 nan 8.360 nan 0.000 0.462 467 I N 0.958 121.533 120.570 0.007 0.000 2.315 467 I HA -0.241 3.934 4.170 0.007 0.000 0.248 467 I C 2.158 178.271 176.117 -0.007 0.000 1.117 467 I CA 0.944 62.245 61.300 0.002 0.000 1.404 467 I CB -0.097 37.903 38.000 -0.001 0.000 1.071 467 I HN 0.094 nan 8.210 nan 0.000 0.419 468 I N 0.089 120.653 120.570 -0.010 0.000 2.226 468 I HA -0.308 3.866 4.170 0.007 0.000 0.245 468 I C 2.576 178.683 176.117 -0.018 0.000 1.100 468 I CA 1.403 62.692 61.300 -0.017 0.000 1.374 468 I CB -0.312 37.677 38.000 -0.019 0.000 1.057 468 I HN 0.280 nan 8.210 nan 0.000 0.413 469 Q N 0.161 119.953 119.800 -0.013 0.000 2.291 469 Q HA -0.166 4.178 4.340 0.007 0.000 0.205 469 Q C 2.023 178.009 176.000 -0.024 0.000 0.970 469 Q CA 1.094 56.886 55.803 -0.020 0.000 0.876 469 Q CB 0.224 28.953 28.738 -0.015 0.000 0.935 469 Q HN 0.355 nan 8.270 nan 0.000 0.455 470 L N -1.252 119.969 121.223 -0.004 0.000 2.209 470 L HA -0.073 4.271 4.340 0.007 0.000 0.207 470 L C 1.973 178.849 176.870 0.010 0.000 1.094 470 L CA 0.812 55.666 54.840 0.022 0.000 0.790 470 L CB -0.367 41.727 42.059 0.058 0.000 0.932 470 L HN 0.040 nan 8.230 nan 0.000 0.447 471 V N -0.727 119.179 119.914 -0.012 0.000 2.244 471 V HA -0.150 3.974 4.120 0.007 0.000 0.244 471 V C 1.021 177.097 176.094 -0.031 0.000 1.042 471 V CA 0.789 63.073 62.300 -0.028 0.000 1.006 471 V CB -0.524 31.278 31.823 -0.035 0.000 0.641 471 V HN 0.429 nan 8.190 nan 0.000 0.446 472 N N 0.366 119.046 118.700 -0.033 0.000 2.441 472 N HA 0.187 4.931 4.740 0.007 0.000 0.251 472 N C 0.692 176.166 175.510 -0.059 0.000 1.242 472 N CA 0.988 54.015 53.050 -0.039 0.000 0.898 472 N CB 0.470 38.937 38.487 -0.035 0.000 1.100 472 N HN 0.554 nan 8.380 nan 0.000 0.443 473 A N 1.233 124.015 122.820 -0.064 0.000 2.687 473 A HA -0.275 4.049 4.320 0.007 0.000 0.299 473 A C 0.155 177.661 177.584 -0.129 0.000 1.497 473 A CA 0.799 52.777 52.037 -0.098 0.000 0.751 473 A CB -1.850 17.075 19.000 -0.125 0.000 1.048 473 A HN 0.737 nan 8.150 nan 0.000 0.464 474 K N -1.017 119.345 120.400 -0.063 0.000 2.391 474 K HA -0.156 4.168 4.320 0.007 0.000 0.246 474 K C 0.672 177.302 176.600 0.050 0.000 1.053 474 K CA 2.009 58.286 56.287 -0.016 0.000 1.119 474 K CB -0.348 32.154 32.500 0.004 0.000 0.738 474 K HN 0.862 nan 8.250 nan 0.000 0.458 475 H N 0.404 119.447 119.070 -0.045 0.000 1.791 475 H HA 0.185 4.745 4.556 0.007 0.000 0.134 475 H C -0.216 175.076 175.328 -0.060 0.000 1.063 475 H CA -0.329 55.694 56.048 -0.042 0.000 0.847 475 H CB 0.525 30.267 29.762 -0.033 0.000 0.609 475 H HN 0.356 nan 8.280 nan 0.000 0.298 476 I N 4.676 125.282 120.570 0.060 0.000 2.342 476 I HA 0.100 4.274 4.170 0.007 0.000 0.291 476 I C -1.530 174.531 176.117 -0.093 0.000 1.010 476 I CA -1.833 59.439 61.300 -0.048 0.000 1.308 476 I CB 1.665 39.636 38.000 -0.047 0.000 1.400 476 I HN 0.175 nan 8.210 nan 0.000 0.488 477 P HA -0.145 nan 4.420 nan 0.000 0.210 477 P C 0.622 177.802 177.300 -0.199 0.000 1.191 477 P CA 2.401 65.357 63.100 -0.240 0.000 0.917 477 P CB 0.587 31.976 31.700 -0.518 0.000 0.778 478 A N -2.629 120.019 122.820 -0.288 0.000 3.497 478 A HA -0.049 4.275 4.320 0.007 0.000 0.196 478 A C 1.735 179.262 177.584 -0.096 0.000 1.324 478 A CA 0.444 52.406 52.037 -0.125 0.000 1.267 478 A CB -1.779 17.207 19.000 -0.023 0.000 0.967 478 A HN 0.186 nan 8.150 nan 0.000 0.441 479 Y N 0.979 121.282 120.300 0.004 0.000 2.421 479 Y HA 0.234 4.788 4.550 0.008 0.000 0.292 479 Y C 1.524 177.428 175.900 0.007 0.000 1.136 479 Y CA 1.674 59.777 58.100 0.005 0.000 1.255 479 Y CB -0.345 38.119 38.460 0.008 0.000 0.991 479 Y HN 0.259 nan 8.280 nan 0.000 0.552 480 K N 0.960 121.173 120.400 -0.312 0.000 2.525 480 K HA 0.091 4.415 4.320 0.007 0.000 0.192 480 K C 1.318 177.883 176.600 -0.058 0.000 1.029 480 K CA 0.111 56.316 56.287 -0.138 0.000 1.029 480 K CB -0.233 32.108 32.500 -0.266 0.000 0.814 480 K HN 0.472 nan 8.250 nan 0.000 0.503 481 L N 0.655 121.849 121.223 -0.048 0.000 2.265 481 L HA -0.171 4.173 4.340 0.007 0.000 0.215 481 L C 2.155 179.026 176.870 0.001 0.000 1.117 481 L CA 0.829 55.654 54.840 -0.025 0.000 0.782 481 L CB -0.228 41.816 42.059 -0.025 0.000 0.914 481 L HN 0.195 nan 8.230 nan 0.000 0.441 482 E N -0.460 119.759 120.200 0.032 0.000 2.031 482 E HA -0.232 4.122 4.350 0.007 0.000 0.193 482 E C 2.145 178.768 176.600 0.039 0.000 0.994 482 E CA 1.990 58.421 56.400 0.053 0.000 0.800 482 E CB -0.240 29.512 29.700 0.086 0.000 0.752 482 E HN 0.280 nan 8.360 nan 0.000 0.447 483 T N -0.073 114.502 114.554 0.036 0.000 3.065 483 T HA 0.126 4.481 4.350 0.007 0.000 0.252 483 T C 1.852 176.554 174.700 0.002 0.000 1.099 483 T CA 0.002 62.118 62.100 0.027 0.000 1.063 483 T CB 0.145 69.039 68.868 0.042 0.000 0.948 483 T HN -0.029 nan 8.240 nan 0.000 0.506 484 L N -0.042 121.177 121.223 -0.006 0.000 2.221 484 L HA 0.417 4.761 4.340 0.007 0.000 0.202 484 L C 0.706 177.567 176.870 -0.015 0.000 1.074 484 L CA 0.263 55.097 54.840 -0.010 0.000 0.795 484 L CB -0.038 42.013 42.059 -0.014 0.000 0.960 484 L HN 0.161 nan 8.230 nan 0.000 0.458 485 I N 0.621 121.177 120.570 -0.024 0.000 2.634 485 I HA -0.067 4.108 4.170 0.007 0.000 0.284 485 I C 1.416 177.502 176.117 -0.052 0.000 1.124 485 I CA -0.029 61.255 61.300 -0.026 0.000 1.417 485 I CB 1.107 39.092 38.000 -0.024 0.000 1.396 485 I HN 0.239 nan 8.210 nan 0.000 0.571 486 E N 2.928 123.107 120.200 -0.035 0.000 2.094 486 E HA -0.260 4.094 4.350 0.007 0.000 0.232 486 E C 0.578 177.120 176.600 -0.096 0.000 1.055 486 E CA 1.844 58.216 56.400 -0.047 0.000 0.923 486 E CB -0.757 28.925 29.700 -0.030 0.000 0.815 486 E HN 0.734 nan 8.360 nan 0.000 0.502 487 T N -2.577 111.932 114.554 -0.075 0.000 2.944 487 T HA 0.339 4.693 4.350 0.007 0.000 0.284 487 T C 0.372 175.016 174.700 -0.094 0.000 1.010 487 T CA -0.378 61.673 62.100 -0.082 0.000 1.025 487 T CB 1.409 70.287 68.868 0.016 0.000 1.079 487 T HN 0.208 nan 8.240 nan 0.000 0.516 488 H N -0.300 118.814 119.070 0.075 0.000 2.357 488 H HA 0.039 4.599 4.556 0.007 0.000 0.301 488 H C 2.247 177.595 175.328 0.033 0.000 1.082 488 H CA 1.810 57.899 56.048 0.068 0.000 1.342 488 H CB 0.205 30.058 29.762 0.151 0.000 1.389 488 H HN 0.852 nan 8.280 nan 0.000 0.511 489 E N 1.028 121.380 120.200 0.254 0.000 2.110 489 E HA -0.201 4.153 4.350 0.007 0.000 0.193 489 E C 2.249 178.950 176.600 0.169 0.000 0.988 489 E CA 0.660 57.209 56.400 0.249 0.000 0.804 489 E CB 0.090 29.974 29.700 0.307 0.000 0.745 489 E HN 0.310 nan 8.360 nan 0.000 0.458 490 R N -0.521 120.044 120.500 0.109 0.000 2.148 490 R HA -0.061 4.284 4.340 0.007 0.000 0.223 490 R C 2.226 178.536 176.300 0.017 0.000 1.088 490 R CA 1.030 57.170 56.100 0.067 0.000 0.985 490 R CB -0.205 30.118 30.300 0.039 0.000 0.880 490 R HN 0.234 nan 8.270 nan 0.000 0.451 491 G N -0.234 108.565 108.800 -0.002 0.000 2.402 491 G HA2 -0.172 3.792 3.960 0.007 0.000 0.216 491 G HA3 -0.172 3.792 3.960 0.007 0.000 0.216 491 G C 1.332 176.188 174.900 -0.074 0.000 1.162 491 G CA 0.569 45.651 45.100 -0.031 0.000 0.777 491 G HN 0.173 nan 8.290 nan 0.000 0.539 492 V N 1.009 120.855 119.914 -0.113 0.000 2.343 492 V HA -0.183 3.941 4.120 0.007 0.000 0.247 492 V C 3.063 178.997 176.094 -0.267 0.000 1.051 492 V CA 2.240 64.417 62.300 -0.205 0.000 1.036 492 V CB -0.305 31.352 31.823 -0.276 0.000 0.654 492 V HN 0.514 nan 8.190 nan 0.000 0.451 493 S N -0.367 115.219 115.700 -0.190 0.000 2.368 493 S HA -0.130 4.344 4.470 0.007 0.000 0.224 493 S C 2.005 176.503 174.600 -0.170 0.000 1.029 493 S CA 1.304 59.351 58.200 -0.255 0.000 0.988 493 S CB -0.224 62.998 63.200 0.036 0.000 0.838 493 S HN 0.412 nan 8.310 nan 0.000 0.462 494 I N 1.610 122.123 120.570 -0.095 0.000 2.179 494 I HA -0.113 4.061 4.170 0.007 0.000 0.242 494 I C 2.802 178.867 176.117 -0.086 0.000 1.088 494 I CA 1.427 62.684 61.300 -0.070 0.000 1.357 494 I CB -1.074 36.900 38.000 -0.043 0.000 1.051 494 I HN 0.417 nan 8.210 nan 0.000 0.409 495 R N 0.957 121.399 120.500 -0.097 0.000 2.127 495 R HA -0.166 4.178 4.340 0.007 0.000 0.238 495 R C 2.396 178.629 176.300 -0.112 0.000 1.134 495 R CA 1.319 57.365 56.100 -0.089 0.000 0.975 495 R CB -0.039 30.212 30.300 -0.083 0.000 0.865 495 R HN 0.285 nan 8.270 nan 0.000 0.447 496 R N -0.337 120.059 120.500 -0.173 0.000 2.115 496 R HA -0.084 4.260 4.340 0.007 0.000 0.226 496 R C 2.379 178.598 176.300 -0.134 0.000 1.100 496 R CA 1.535 57.521 56.100 -0.191 0.000 0.980 496 R CB -0.041 30.056 30.300 -0.339 0.000 0.875 496 R HN 0.373 nan 8.270 nan 0.000 0.445 497 Q N -0.029 119.702 119.800 -0.116 0.000 2.049 497 Q HA -0.108 4.236 4.340 0.007 0.000 0.198 497 Q C 1.890 177.855 176.000 -0.058 0.000 0.971 497 Q CA 0.879 56.636 55.803 -0.077 0.000 0.833 497 Q CB 0.012 28.713 28.738 -0.061 0.000 0.896 497 Q HN 0.125 nan 8.270 nan 0.000 0.434 498 L N 0.503 121.692 121.223 -0.055 0.000 1.990 498 L HA -0.223 4.121 4.340 0.007 0.000 0.213 498 L C 2.249 179.095 176.870 -0.040 0.000 1.072 498 L CA 1.539 56.353 54.840 -0.042 0.000 0.755 498 L CB -1.233 40.802 42.059 -0.039 0.000 0.889 498 L HN 0.281 nan 8.230 nan 0.000 0.432 499 L N -1.173 120.021 121.223 -0.049 0.000 2.093 499 L HA -0.136 4.208 4.340 0.007 0.000 0.208 499 L C 2.510 179.356 176.870 -0.039 0.000 1.085 499 L CA 1.490 56.305 54.840 -0.042 0.000 0.755 499 L CB -0.630 41.399 42.059 -0.051 0.000 0.904 499 L HN 0.169 nan 8.230 nan 0.000 0.435 500 S N -0.373 115.298 115.700 -0.048 0.000 2.382 500 S HA -0.186 4.288 4.470 0.007 0.000 0.228 500 S C 1.829 176.410 174.600 -0.031 0.000 1.027 500 S CA 1.525 59.700 58.200 -0.042 0.000 0.991 500 S CB -0.223 62.948 63.200 -0.049 0.000 0.823 500 S HN 0.498 nan 8.310 nan 0.000 0.469 501 K N 0.887 121.270 120.400 -0.029 0.000 2.366 501 K HA 0.084 4.408 4.320 0.007 0.000 0.198 501 K C 1.803 178.392 176.600 -0.018 0.000 1.044 501 K CA 0.609 56.883 56.287 -0.022 0.000 0.973 501 K CB 0.044 32.531 32.500 -0.022 0.000 0.767 501 K HN 0.232 nan 8.250 nan 0.000 0.475 502 K N 0.579 120.968 120.400 -0.019 0.000 2.365 502 K HA 0.073 4.397 4.320 0.007 0.000 0.197 502 K C 0.556 177.149 176.600 -0.012 0.000 1.042 502 K CA 0.319 56.598 56.287 -0.014 0.000 0.987 502 K CB 0.095 32.587 32.500 -0.013 0.000 0.779 502 K HN 0.092 nan 8.250 nan 0.000 0.484 503 L N 1.248 122.462 121.223 -0.014 0.000 2.418 503 L HA 0.025 4.369 4.340 0.007 0.000 0.265 503 L C 1.757 178.622 176.870 -0.009 0.000 1.143 503 L CA -0.281 54.552 54.840 -0.012 0.000 0.809 503 L CB 1.266 43.316 42.059 -0.015 0.000 1.124 503 L HN 0.084 nan 8.230 nan 0.000 0.456 504 S N -0.091 115.606 115.700 -0.006 0.000 2.481 504 S HA -0.084 4.390 4.470 0.007 0.000 0.231 504 S C 0.545 175.142 174.600 -0.004 0.000 0.996 504 S CA 0.414 58.611 58.200 -0.005 0.000 0.942 504 S CB -0.062 63.137 63.200 -0.002 0.000 0.768 504 S HN 0.636 nan 8.310 nan 0.000 0.520 505 E N 1.475 121.672 120.200 -0.005 0.000 2.235 505 E HA 0.462 4.816 4.350 0.007 0.000 0.252 505 E C -2.300 174.294 176.600 -0.010 0.000 0.886 505 E CA -2.663 53.734 56.400 -0.005 0.000 0.767 505 E CB 1.657 31.358 29.700 0.001 0.000 1.205 505 E HN -0.018 nan 8.360 nan 0.000 0.421 506 P HA -0.154 nan 4.420 nan 0.000 0.217 506 P C 0.454 177.738 177.300 -0.028 0.000 1.148 506 P CA 1.237 64.325 63.100 -0.021 0.000 0.828 506 P CB 0.206 31.895 31.700 -0.019 0.000 0.783 507 S N -2.495 113.189 115.700 -0.026 0.000 2.552 507 S HA 0.234 4.708 4.470 0.007 0.000 0.246 507 S C 1.359 175.940 174.600 -0.032 0.000 1.019 507 S CA -0.367 57.810 58.200 -0.039 0.000 1.045 507 S CB -0.791 62.383 63.200 -0.043 0.000 0.784 507 S HN -0.088 nan 8.310 nan 0.000 0.453 508 S N 1.586 117.274 115.700 -0.020 0.000 2.383 508 S HA 0.054 4.528 4.470 0.007 0.000 0.227 508 S C 1.219 175.814 174.600 -0.008 0.000 1.026 508 S CA 0.840 59.037 58.200 -0.004 0.000 0.981 508 S CB -0.315 62.882 63.200 -0.005 0.000 0.818 508 S HN 0.470 nan 8.310 nan 0.000 0.472 509 L N 1.879 123.081 121.223 -0.034 0.000 2.627 509 L HA 0.204 4.548 4.340 0.007 0.000 0.233 509 L C 2.182 179.017 176.870 -0.058 0.000 1.144 509 L CA 0.633 55.448 54.840 -0.042 0.000 0.892 509 L CB -0.757 41.261 42.059 -0.068 0.000 1.039 509 L HN 0.230 nan 8.230 nan 0.000 0.442 510 Q N -0.536 119.198 119.800 -0.111 0.000 2.135 510 Q HA -0.200 4.144 4.340 0.007 0.000 0.204 510 Q C 1.136 176.924 176.000 -0.353 0.000 0.981 510 Q CA 1.848 57.493 55.803 -0.264 0.000 0.856 510 Q CB 0.027 28.520 28.738 -0.407 0.000 0.902 510 Q HN 0.572 nan 8.270 nan 0.000 0.425 511 Y N -0.701 119.598 120.300 -0.002 0.000 2.467 511 Y HA 0.220 4.775 4.550 0.007 0.000 0.250 511 Y C 0.572 176.450 175.900 -0.037 0.000 1.155 511 Y CA -0.524 57.569 58.100 -0.012 0.000 1.249 511 Y CB 0.853 39.307 38.460 -0.010 0.000 1.146 511 Y HN -0.012 nan 8.280 nan 0.000 0.524 512 L N 5.439 126.699 121.223 0.061 0.000 2.342 512 L HA 0.251 4.596 4.340 0.007 0.000 0.285 512 L C -2.461 174.371 176.870 -0.064 0.000 1.095 512 L CA -1.535 53.292 54.840 -0.022 0.000 0.843 512 L CB 0.758 42.801 42.059 -0.026 0.000 1.201 512 L HN -0.063 nan 8.230 nan 0.000 0.445 513 P HA 0.150 nan 4.420 nan 0.000 0.278 513 P C -0.937 176.106 177.300 -0.428 0.000 1.238 513 P CA 0.060 62.970 63.100 -0.316 0.000 0.794 513 P CB 0.924 32.346 31.700 -0.463 0.000 0.955 514 Y N -0.390 119.805 120.300 -0.174 0.000 2.563 514 Y HA 0.461 5.016 4.550 0.007 0.000 0.273 514 Y C 0.443 176.587 175.900 0.407 0.000 1.034 514 Y CA -0.761 57.431 58.100 0.154 0.000 1.217 514 Y CB -0.028 38.513 38.460 0.134 0.000 1.380 514 Y HN 0.003 nan 8.280 nan 0.000 0.568 515 R N 2.725 123.018 120.500 -0.346 0.000 2.543 515 R HA 0.173 4.517 4.340 0.007 0.000 0.277 515 R C 0.011 176.365 176.300 0.090 0.000 1.074 515 R CA 1.018 56.980 56.100 -0.230 0.000 1.076 515 R CB 0.021 30.120 30.300 -0.335 0.000 0.993 515 R HN 0.372 nan 8.270 nan 0.000 0.459 516 D N -0.379 120.078 120.400 0.095 0.000 3.028 516 D HA -0.274 4.370 4.640 0.007 0.000 0.207 516 D C -0.667 175.657 176.300 0.039 0.000 1.100 516 D CA 1.135 55.174 54.000 0.066 0.000 0.995 516 D CB -1.078 39.745 40.800 0.038 0.000 1.108 516 D HN 0.464 nan 8.370 nan 0.000 0.421 517 Y N 2.055 122.298 120.300 -0.096 0.000 2.308 517 Y HA 0.249 4.803 4.550 0.007 0.000 0.329 517 Y C 0.638 176.255 175.900 -0.472 0.000 1.111 517 Y CA -0.592 57.282 58.100 -0.376 0.000 1.179 517 Y CB 0.636 38.754 38.460 -0.569 0.000 1.201 517 Y HN -0.139 nan 8.280 nan 0.000 0.483 518 N N 5.535 123.591 118.700 -1.073 0.000 2.434 518 N HA -0.045 4.699 4.740 0.007 0.000 0.273 518 N C -0.258 174.825 175.510 -0.712 0.000 1.210 518 N CA 0.106 52.732 53.050 -0.706 0.000 0.992 518 N CB 0.108 38.267 38.487 -0.546 0.000 1.355 518 N HN 0.823 nan 8.380 nan 0.000 0.495 519 Y N 1.148 121.341 120.300 -0.177 0.000 2.544 519 Y HA -0.112 4.442 4.550 0.007 0.000 0.286 519 Y C 2.592 178.282 175.900 -0.349 0.000 1.141 519 Y CA 0.214 58.255 58.100 -0.098 0.000 1.299 519 Y CB 0.294 38.792 38.460 0.064 0.000 1.030 519 Y HN 0.610 nan 8.280 nan 0.000 0.543 520 S N 0.302 115.836 115.700 -0.277 0.000 2.370 520 S HA -0.217 4.257 4.470 0.007 0.000 0.226 520 S C 1.694 176.183 174.600 -0.185 0.000 1.033 520 S CA 1.267 59.257 58.200 -0.350 0.000 1.011 520 S CB -0.809 62.319 63.200 -0.118 0.000 0.852 520 S HN 0.532 nan 8.310 nan 0.000 0.457 521 L N 0.862 122.004 121.223 -0.134 0.000 2.478 521 L HA 0.129 4.474 4.340 0.007 0.000 0.223 521 L C 2.138 178.991 176.870 -0.028 0.000 1.140 521 L CA 0.160 54.954 54.840 -0.076 0.000 0.842 521 L CB -0.131 41.874 42.059 -0.090 0.000 0.953 521 L HN 0.260 nan 8.230 nan 0.000 0.452 522 V N -1.762 118.152 119.914 -0.001 0.000 2.575 522 V HA 0.043 4.167 4.120 0.007 0.000 0.242 522 V C 1.259 177.398 176.094 0.075 0.000 1.045 522 V CA 0.442 62.794 62.300 0.086 0.000 1.065 522 V CB -0.111 31.853 31.823 0.234 0.000 0.717 522 V HN 0.192 nan 8.190 nan 0.000 0.467 523 M N 0.921 120.544 119.600 0.037 0.000 2.217 523 M HA 0.337 4.821 4.480 0.007 0.000 0.352 523 M C 1.413 177.745 176.300 0.054 0.000 1.376 523 M CA 1.065 56.399 55.300 0.057 0.000 1.107 523 M CB -0.675 31.966 32.600 0.069 0.000 1.723 523 M HN 0.459 nan 8.290 nan 0.000 0.461 524 G N 2.164 111.002 108.800 0.063 0.000 2.179 524 G HA2 -0.206 3.758 3.960 0.007 0.000 0.260 524 G HA3 -0.206 3.758 3.960 0.007 0.000 0.260 524 G C 0.538 175.463 174.900 0.040 0.000 0.977 524 G CA 0.786 45.917 45.100 0.053 0.000 0.641 524 G HN 0.936 nan 8.290 nan 0.000 0.533 525 A N -1.962 120.883 122.820 0.041 0.000 1.878 525 A HA 0.535 4.859 4.320 0.007 0.000 0.201 525 A C 1.963 179.570 177.584 0.039 0.000 1.831 525 A CA 1.720 53.777 52.037 0.034 0.000 1.050 525 A CB -0.261 18.754 19.000 0.026 0.000 1.063 525 A HN 0.886 nan 8.150 nan 0.000 0.588 526 C N -1.217 118.114 119.300 0.051 0.000 2.820 526 C HA 0.560 5.024 4.460 0.007 0.000 0.323 526 C C 0.707 175.737 174.990 0.066 0.000 1.279 526 C CA -0.233 58.819 59.018 0.057 0.000 1.790 526 C CB -0.614 27.165 27.740 0.066 0.000 2.328 526 C HN 0.652 nan 8.230 nan 0.000 0.579 527 C N 0.920 120.266 119.300 0.077 0.000 3.239 527 C HA 0.640 5.104 4.460 0.007 0.000 0.329 527 C C -1.809 173.225 174.990 0.074 0.000 1.252 527 C CA -0.254 58.811 59.018 0.079 0.000 1.323 527 C CB 1.115 28.918 27.740 0.105 0.000 1.663 527 C HN 0.528 nan 8.230 nan 0.000 0.487 528 E N 1.693 121.929 120.200 0.060 0.000 2.378 528 E HA 0.541 4.895 4.350 0.007 0.000 0.265 528 E C -0.392 176.234 176.600 0.045 0.000 0.932 528 E CA -0.473 55.959 56.400 0.053 0.000 0.795 528 E CB 0.599 30.325 29.700 0.042 0.000 1.296 528 E HN 0.601 nan 8.360 nan 0.000 0.438 529 N N -0.570 118.155 118.700 0.041 0.000 2.714 529 N HA -0.145 4.599 4.740 0.007 0.000 0.252 529 N C -1.055 174.460 175.510 0.009 0.000 1.014 529 N CA 0.430 53.496 53.050 0.027 0.000 0.735 529 N CB -1.510 36.993 38.487 0.028 0.000 0.924 529 N HN 0.192 nan 8.380 nan 0.000 0.540 530 V N 1.204 121.120 119.914 0.004 0.000 2.521 530 V HA 0.117 4.241 4.120 0.007 0.000 0.286 530 V C 1.808 177.864 176.094 -0.063 0.000 1.034 530 V CA 0.094 62.393 62.300 -0.002 0.000 1.045 530 V CB 0.798 32.631 31.823 0.017 0.000 0.974 530 V HN 0.393 nan 8.190 nan 0.000 0.480 531 I N 1.752 122.299 120.570 -0.039 0.000 4.050 531 I HA 0.794 4.968 4.170 0.007 0.000 0.327 531 I C 0.626 176.710 176.117 -0.055 0.000 1.473 531 I CA 0.227 61.472 61.300 -0.091 0.000 1.124 531 I CB 0.434 38.387 38.000 -0.079 0.000 1.129 531 I HN 0.729 nan 8.210 nan 0.000 0.428 532 G N 1.366 110.213 108.800 0.077 0.000 2.302 532 G HA2 0.193 4.157 3.960 0.007 0.000 0.264 532 G HA3 0.193 4.157 3.960 0.007 0.000 0.264 532 G C -1.815 173.205 174.900 0.201 0.000 1.335 532 G CA -0.271 44.931 45.100 0.171 0.000 0.982 532 G HN 0.462 nan 8.290 nan 0.000 0.473 533 Y N -2.595 117.718 120.300 0.022 0.000 2.597 533 Y HA 0.872 5.426 4.550 0.007 0.000 0.340 533 Y C -0.592 175.268 175.900 -0.067 0.000 1.097 533 Y CA -1.914 56.111 58.100 -0.125 0.000 1.037 533 Y CB 1.946 40.129 38.460 -0.462 0.000 1.305 533 Y HN 0.790 nan 8.280 nan 0.000 0.463 534 M N 4.053 123.740 119.600 0.145 0.000 2.044 534 M HA 0.581 5.065 4.480 0.007 0.000 0.333 534 M C -3.000 173.391 176.300 0.150 0.000 1.004 534 M CA -3.005 52.350 55.300 0.093 0.000 0.954 534 M CB 0.811 33.443 32.600 0.054 0.000 1.468 534 M HN 0.484 nan 8.290 nan 0.000 0.414 535 P HA 0.296 nan 4.420 nan 0.000 0.276 535 P C -1.162 176.185 177.300 0.080 0.000 1.243 535 P CA -0.124 63.066 63.100 0.149 0.000 0.768 535 P CB 0.278 32.080 31.700 0.169 0.000 0.856 536 I N 5.222 125.829 120.570 0.061 0.000 2.355 536 I HA 0.276 4.450 4.170 0.007 0.000 0.288 536 I C -2.131 174.009 176.117 0.038 0.000 0.999 536 I CA -2.934 58.393 61.300 0.044 0.000 1.163 536 I CB 0.990 39.015 38.000 0.041 0.000 1.316 536 I HN 0.133 nan 8.210 nan 0.000 0.454 537 P HA 0.044 nan 4.420 nan 0.000 0.263 537 P C -0.540 176.776 177.300 0.026 0.000 1.175 537 P CA 0.106 63.223 63.100 0.027 0.000 0.761 537 P CB 0.589 32.302 31.700 0.022 0.000 0.794 538 V N 3.226 123.155 119.914 0.025 0.000 2.444 538 V HA 0.643 4.767 4.120 0.007 0.000 0.294 538 V C 0.741 176.848 176.094 0.021 0.000 1.022 538 V CA -0.321 61.994 62.300 0.024 0.000 0.850 538 V CB 1.582 33.419 31.823 0.023 0.000 0.992 538 V HN 0.762 nan 8.190 nan 0.000 0.426 539 G N 2.415 111.228 108.800 0.022 0.000 2.597 539 G HA2 0.673 4.637 3.960 0.007 0.000 0.317 539 G HA3 0.673 4.637 3.960 0.007 0.000 0.317 539 G C -1.296 173.617 174.900 0.023 0.000 1.230 539 G CA -0.725 44.387 45.100 0.021 0.000 0.996 539 G HN 0.642 nan 8.290 nan 0.000 0.490 540 V N -0.421 119.506 119.914 0.022 0.000 2.604 540 V HA 0.785 4.909 4.120 0.007 0.000 0.305 540 V C -0.388 175.721 176.094 0.025 0.000 1.043 540 V CA -0.519 61.797 62.300 0.025 0.000 0.888 540 V CB 1.497 33.335 31.823 0.025 0.000 0.995 540 V HN 1.309 nan 8.190 nan 0.000 0.429 541 A N 4.683 127.521 122.820 0.030 0.000 2.310 541 A HA 0.993 5.317 4.320 0.007 0.000 0.304 541 A C 0.063 177.670 177.584 0.038 0.000 1.231 541 A CA 0.292 52.346 52.037 0.029 0.000 0.799 541 A CB 0.924 19.939 19.000 0.024 0.000 1.162 541 A HN 1.947 nan 8.150 nan 0.000 0.486 542 G N 1.923 110.745 108.800 0.036 0.000 2.321 542 G HA2 0.584 4.548 3.960 0.007 0.000 0.296 542 G HA3 0.584 4.548 3.960 0.007 0.000 0.296 542 G C -3.420 171.499 174.900 0.031 0.000 1.287 542 G CA -0.555 44.571 45.100 0.044 0.000 0.846 542 G HN 0.532 nan 8.290 nan 0.000 0.508 543 P HA 0.373 nan 4.420 nan 0.000 0.271 543 P C -0.677 176.660 177.300 0.062 0.000 1.216 543 P CA -0.237 62.888 63.100 0.042 0.000 0.776 543 P CB 1.535 33.245 31.700 0.017 0.000 0.881 544 L N 4.858 126.147 121.223 0.111 0.000 2.259 544 L HA 0.246 4.590 4.340 0.007 0.000 0.288 544 L C -0.540 176.438 176.870 0.179 0.000 1.051 544 L CA -0.467 54.453 54.840 0.133 0.000 0.824 544 L CB -0.244 41.904 42.059 0.149 0.000 1.206 544 L HN 0.371 nan 8.230 nan 0.000 0.429 545 C N 5.960 125.325 119.300 0.108 0.000 2.555 545 C HA 0.545 5.009 4.460 0.007 0.000 0.385 545 C C 0.046 175.113 174.990 0.127 0.000 1.296 545 C CA -0.542 58.535 59.018 0.099 0.000 1.757 545 C CB -0.796 26.974 27.740 0.050 0.000 2.445 545 C HN 0.728 nan 8.230 nan 0.000 0.571 546 L N 4.455 125.797 121.223 0.197 0.000 2.562 546 L HA 0.399 4.743 4.340 0.007 0.000 0.266 546 L C -0.485 176.506 176.870 0.201 0.000 0.949 546 L CA 0.408 55.358 54.840 0.184 0.000 0.879 546 L CB 1.081 43.245 42.059 0.175 0.000 1.278 546 L HN 0.737 nan 8.230 nan 0.000 0.404 547 D N 4.031 124.499 120.400 0.113 0.000 2.689 547 D HA -0.230 4.414 4.640 0.007 0.000 0.237 547 D C 0.102 176.449 176.300 0.079 0.000 1.148 547 D CA 1.363 55.418 54.000 0.091 0.000 0.656 547 D CB -0.431 40.429 40.800 0.100 0.000 1.050 547 D HN 0.963 nan 8.370 nan 0.000 0.426 548 E N -1.734 118.500 120.200 0.058 0.000 2.637 548 E HA -0.273 4.081 4.350 0.007 0.000 0.265 548 E C 0.046 176.646 176.600 0.000 0.000 1.073 548 E CA 1.188 57.603 56.400 0.026 0.000 0.778 548 E CB -0.480 29.231 29.700 0.018 0.000 1.362 548 E HN 0.527 nan 8.360 nan 0.000 0.413 549 K N -0.206 120.195 120.400 0.001 0.000 2.466 549 K HA 0.540 4.864 4.320 0.007 0.000 0.260 549 K C -0.549 175.935 176.600 -0.194 0.000 1.011 549 K CA -0.858 55.344 56.287 -0.142 0.000 0.871 549 K CB 1.945 34.308 32.500 -0.229 0.000 1.404 549 K HN -0.056 nan 8.250 nan 0.000 0.450 550 E N 0.799 120.761 120.200 -0.395 0.000 2.212 550 E HA 0.457 4.812 4.350 0.007 0.000 0.268 550 E C -1.470 174.784 176.600 -0.576 0.000 0.902 550 E CA -0.649 55.579 56.400 -0.288 0.000 0.779 550 E CB 1.415 31.022 29.700 -0.155 0.000 1.172 550 E HN 0.257 nan 8.360 nan 0.000 0.409 551 F N 1.434 121.384 119.950 -0.001 0.000 2.557 551 F HA 0.194 4.725 4.527 0.007 0.000 0.316 551 F C -0.153 175.647 175.800 -0.000 0.000 1.141 551 F CA -1.027 56.972 58.000 -0.001 0.000 0.922 551 F CB 1.783 40.782 39.000 -0.001 0.000 1.194 551 F HN 0.092 nan 8.300 nan 0.000 0.443 552 Q N 3.525 123.417 119.800 0.153 0.000 2.377 552 Q HA 0.344 4.689 4.340 0.007 0.000 0.249 552 Q C -0.556 175.507 176.000 0.105 0.000 1.005 552 Q CA -0.397 55.465 55.803 0.098 0.000 0.912 552 Q CB 1.885 30.655 28.738 0.054 0.000 1.223 552 Q HN 0.394 nan 8.270 nan 0.000 0.459 553 V N 6.234 126.200 119.914 0.086 0.000 2.364 553 V HA 0.258 4.382 4.120 0.007 0.000 0.272 553 V C -1.918 174.201 176.094 0.043 0.000 1.036 553 V CA -1.618 60.719 62.300 0.061 0.000 0.880 553 V CB 1.025 32.872 31.823 0.041 0.000 0.991 553 V HN 0.563 nan 8.190 nan 0.000 0.460 554 P HA 0.443 nan 4.420 nan 0.000 0.278 554 P C -0.914 176.406 177.300 0.032 0.000 1.238 554 P CA -0.469 62.651 63.100 0.032 0.000 0.794 554 P CB 1.004 32.722 31.700 0.030 0.000 0.955 555 M N 1.793 121.412 119.600 0.031 0.000 2.182 555 M HA 0.420 4.904 4.480 0.007 0.000 0.266 555 M C -0.802 175.516 176.300 0.031 0.000 0.989 555 M CA -0.540 54.779 55.300 0.032 0.000 1.003 555 M CB 2.413 35.028 32.600 0.026 0.000 1.812 555 M HN 0.269 nan 8.290 nan 0.000 0.472 556 A N 2.444 125.285 122.820 0.036 0.000 2.316 556 A HA 0.756 5.080 4.320 0.007 0.000 0.311 556 A C -0.185 177.418 177.584 0.032 0.000 1.339 556 A CA -0.215 51.843 52.037 0.034 0.000 0.960 556 A CB 0.550 19.573 19.000 0.038 0.000 1.152 556 A HN 0.722 nan 8.150 nan 0.000 0.547 557 T N 0.173 114.743 114.554 0.027 0.000 2.843 557 T HA 0.569 4.923 4.350 0.007 0.000 0.302 557 T C 0.762 175.474 174.700 0.020 0.000 1.232 557 T CA 0.379 62.493 62.100 0.023 0.000 1.009 557 T CB 1.487 70.369 68.868 0.023 0.000 1.254 557 T HN 0.886 nan 8.240 nan 0.000 0.504 558 T N -0.992 113.572 114.554 0.017 0.000 3.040 558 T HA 0.352 4.706 4.350 0.007 0.000 0.266 558 T C 0.379 175.084 174.700 0.009 0.000 1.005 558 T CA -0.233 61.875 62.100 0.012 0.000 0.906 558 T CB -0.021 68.853 68.868 0.011 0.000 1.082 558 T HN 0.581 nan 8.240 nan 0.000 0.531 559 E N 1.716 121.922 120.200 0.010 0.000 2.129 559 E HA 0.480 4.834 4.350 0.007 0.000 0.283 559 E C 0.661 177.265 176.600 0.007 0.000 1.080 559 E CA -0.592 55.812 56.400 0.007 0.000 0.867 559 E CB 0.205 29.911 29.700 0.010 0.000 1.056 559 E HN 0.493 nan 8.360 nan 0.000 0.404 560 G N 2.581 111.382 108.800 0.002 0.000 2.554 560 G HA2 0.085 4.050 3.960 0.007 0.000 0.238 560 G HA3 0.085 4.050 3.960 0.007 0.000 0.238 560 G C 0.506 175.405 174.900 -0.002 0.000 1.259 560 G CA -0.014 45.086 45.100 0.001 0.000 0.843 560 G HN 0.952 nan 8.290 nan 0.000 0.582 561 C N 0.227 119.526 119.300 -0.001 0.000 5.189 561 C HA -0.183 4.282 4.460 0.007 0.000 0.253 561 C C 2.275 177.266 174.990 0.001 0.000 1.601 561 C CA 0.579 59.594 59.018 -0.006 0.000 1.533 561 C CB -2.086 25.642 27.740 -0.019 0.000 2.164 561 C HN 0.818 nan 8.230 nan 0.000 0.604 562 L N 1.462 122.694 121.223 0.014 0.000 2.027 562 L HA 0.020 4.365 4.340 0.007 0.000 0.206 562 L C 2.243 179.140 176.870 0.044 0.000 1.074 562 L CA 2.600 57.465 54.840 0.042 0.000 0.745 562 L CB -0.549 41.540 42.059 0.050 0.000 0.898 562 L HN 0.321 nan 8.230 nan 0.000 0.433 563 V N -0.007 119.924 119.914 0.029 0.000 2.453 563 V HA -0.136 3.988 4.120 0.007 0.000 0.247 563 V C 2.775 178.882 176.094 0.021 0.000 1.048 563 V CA 1.295 63.610 62.300 0.025 0.000 1.049 563 V CB -1.265 30.571 31.823 0.021 0.000 0.672 563 V HN 0.563 nan 8.190 nan 0.000 0.457 564 A N -0.488 122.341 122.820 0.015 0.000 1.902 564 A HA -0.223 4.101 4.320 0.007 0.000 0.217 564 A C 2.556 180.145 177.584 0.007 0.000 1.181 564 A CA 2.192 54.235 52.037 0.009 0.000 0.623 564 A CB -0.734 18.268 19.000 0.004 0.000 0.818 564 A HN 0.463 nan 8.150 nan 0.000 0.443 565 S N -0.981 114.724 115.700 0.009 0.000 2.356 565 S HA -0.139 4.335 4.470 0.007 0.000 0.223 565 S C 2.077 176.694 174.600 0.028 0.000 1.032 565 S CA 2.188 60.392 58.200 0.008 0.000 1.005 565 S CB -0.590 62.613 63.200 0.006 0.000 0.867 565 S HN 0.607 nan 8.310 nan 0.000 0.449 566 T N 2.306 116.885 114.554 0.042 0.000 2.788 566 T HA -0.074 4.280 4.350 0.007 0.000 0.268 566 T C 1.813 176.525 174.700 0.020 0.000 1.044 566 T CA 1.256 63.376 62.100 0.033 0.000 1.139 566 T CB -0.588 68.296 68.868 0.026 0.000 0.867 566 T HN 0.540 nan 8.240 nan 0.000 0.454 567 N N 0.815 119.526 118.700 0.019 0.000 2.244 567 N HA -0.113 4.631 4.740 0.007 0.000 0.183 567 N C 2.159 177.676 175.510 0.013 0.000 1.016 567 N CA 0.793 53.853 53.050 0.017 0.000 0.866 567 N CB -0.012 38.485 38.487 0.016 0.000 0.980 567 N HN 0.344 nan 8.380 nan 0.000 0.430 568 R N 0.125 120.630 120.500 0.009 0.000 2.073 568 R HA -0.039 4.305 4.340 0.007 0.000 0.229 568 R C 2.256 178.559 176.300 0.005 0.000 1.120 568 R CA 1.460 57.562 56.100 0.004 0.000 0.967 568 R CB -0.539 29.758 30.300 -0.004 0.000 0.862 568 R HN 0.183 nan 8.270 nan 0.000 0.436 569 G N 0.068 108.873 108.800 0.007 0.000 2.448 569 G HA2 -0.254 3.710 3.960 0.007 0.000 0.219 569 G HA3 -0.254 3.710 3.960 0.007 0.000 0.219 569 G C 1.455 176.358 174.900 0.005 0.000 1.127 569 G CA 0.915 46.018 45.100 0.005 0.000 0.766 569 G HN 0.419 nan 8.290 nan 0.000 0.552 570 C N -0.383 118.924 119.300 0.010 0.000 2.446 570 C HA 0.083 4.547 4.460 0.007 0.000 0.277 570 C C 2.806 177.805 174.990 0.016 0.000 1.275 570 C CA 0.878 59.906 59.018 0.016 0.000 1.727 570 C CB -0.767 26.987 27.740 0.024 0.000 2.010 570 C HN 0.579 nan 8.230 nan 0.000 0.486 571 R N 1.326 121.834 120.500 0.013 0.000 2.096 571 R HA -0.103 4.241 4.340 0.007 0.000 0.235 571 R C 2.145 178.451 176.300 0.009 0.000 1.127 571 R CA 1.769 57.876 56.100 0.011 0.000 0.968 571 R CB -0.380 29.925 30.300 0.009 0.000 0.861 571 R HN 0.468 nan 8.270 nan 0.000 0.440 572 A N 0.826 123.650 122.820 0.007 0.000 1.873 572 A HA -0.117 4.207 4.320 0.007 0.000 0.215 572 A C 2.168 179.756 177.584 0.006 0.000 1.186 572 A CA 1.486 53.526 52.037 0.005 0.000 0.616 572 A CB -0.532 18.469 19.000 0.002 0.000 0.823 572 A HN 0.371 nan 8.150 nan 0.000 0.442 573 I N -0.171 120.402 120.570 0.005 0.000 2.208 573 I HA -0.253 3.921 4.170 0.007 0.000 0.245 573 I C 2.648 178.773 176.117 0.013 0.000 1.097 573 I CA 1.300 62.603 61.300 0.005 0.000 1.363 573 I CB -0.485 37.518 38.000 0.005 0.000 1.051 573 I HN 0.411 nan 8.210 nan 0.000 0.413 574 G N 0.541 109.351 108.800 0.016 0.000 2.408 574 G HA2 -0.144 3.821 3.960 0.007 0.000 0.217 574 G HA3 -0.144 3.821 3.960 0.007 0.000 0.217 574 G C 1.625 176.533 174.900 0.014 0.000 1.150 574 G CA 0.301 45.411 45.100 0.017 0.000 0.776 574 G HN 0.294 nan 8.290 nan 0.000 0.542 575 L N 0.756 121.986 121.223 0.012 0.000 2.478 575 L HA 0.168 4.512 4.340 0.007 0.000 0.223 575 L C 2.283 179.160 176.870 0.013 0.000 1.140 575 L CA 0.434 55.281 54.840 0.011 0.000 0.842 575 L CB 0.187 42.252 42.059 0.010 0.000 0.953 575 L HN 0.284 nan 8.230 nan 0.000 0.452 576 G N -1.459 107.350 108.800 0.014 0.000 3.820 576 G HA2 0.390 4.354 3.960 0.007 0.000 0.293 576 G HA3 0.390 4.354 3.960 0.007 0.000 0.293 576 G C 1.114 176.027 174.900 0.020 0.000 1.152 576 G CA 0.351 45.462 45.100 0.017 0.000 0.921 576 G HN 0.352 nan 8.290 nan 0.000 0.544 577 G N -1.081 107.730 108.800 0.019 0.000 2.199 577 G HA2 0.227 4.191 3.960 0.007 0.000 0.254 577 G HA3 0.227 4.191 3.960 0.007 0.000 0.254 577 G C 1.050 175.964 174.900 0.023 0.000 0.982 577 G CA 0.637 45.749 45.100 0.020 0.000 0.632 577 G HN 2.258 nan 8.290 nan 0.000 0.529 578 G N -1.098 107.716 108.800 0.023 0.000 2.712 578 G HA2 0.480 4.444 3.960 0.007 0.000 0.683 578 G HA3 0.480 4.444 3.960 0.007 0.000 0.683 578 G C 0.080 174.997 174.900 0.028 0.000 1.320 578 G CA 0.801 45.917 45.100 0.028 0.000 0.847 578 G HN 2.200 nan 8.290 nan 0.000 0.553 579 A N -0.437 122.402 122.820 0.031 0.000 2.281 579 A HA 0.994 5.318 4.320 0.007 0.000 0.329 579 A C 0.396 178.000 177.584 0.033 0.000 1.122 579 A CA 0.515 52.565 52.037 0.022 0.000 0.850 579 A CB 1.448 20.454 19.000 0.009 0.000 1.207 579 A HN 2.132 nan 8.150 nan 0.000 0.495 580 S N 0.126 115.841 115.700 0.025 0.000 2.575 580 S HA 0.693 5.167 4.470 0.007 0.000 0.278 580 S C -0.612 173.998 174.600 0.017 0.000 1.139 580 S CA -0.480 57.738 58.200 0.030 0.000 0.954 580 S CB 1.583 64.805 63.200 0.036 0.000 1.054 580 S HN 1.305 nan 8.310 nan 0.000 0.483 581 S N 2.243 117.950 115.700 0.012 0.000 2.599 581 S HA 0.851 5.325 4.470 0.007 0.000 0.287 581 S C -1.230 173.369 174.600 -0.001 0.000 1.105 581 S CA -1.177 57.022 58.200 -0.002 0.000 0.899 581 S CB 1.607 64.795 63.200 -0.021 0.000 1.100 581 S HN 0.551 nan 8.310 nan 0.000 0.482 582 R N 0.711 121.207 120.500 -0.007 0.000 2.621 582 R HA 0.474 4.819 4.340 0.007 0.000 0.284 582 R C -1.550 174.739 176.300 -0.017 0.000 0.998 582 R CA -0.719 55.376 56.100 -0.009 0.000 0.895 582 R CB 1.950 32.246 30.300 -0.006 0.000 1.195 582 R HN 0.612 nan 8.270 nan 0.000 0.450 583 V N 5.489 125.392 119.914 -0.018 0.000 2.387 583 V HA 0.101 4.225 4.120 0.007 0.000 0.260 583 V C 1.700 177.780 176.094 -0.024 0.000 1.054 583 V CA 0.082 62.369 62.300 -0.023 0.000 0.967 583 V CB 0.618 32.428 31.823 -0.022 0.000 1.036 583 V HN 0.641 nan 8.190 nan 0.000 0.481 584 L N 4.095 125.299 121.223 -0.032 0.000 2.209 584 L HA 0.360 4.705 4.340 0.007 0.000 0.207 584 L C 1.019 177.866 176.870 -0.038 0.000 1.094 584 L CA 1.094 55.911 54.840 -0.038 0.000 0.790 584 L CB -0.097 41.931 42.059 -0.053 0.000 0.932 584 L HN 0.745 nan 8.230 nan 0.000 0.447 585 A N -1.178 121.620 122.820 -0.037 0.000 2.610 585 A HA 0.619 4.943 4.320 0.007 0.000 0.291 585 A C -1.899 175.671 177.584 -0.023 0.000 1.086 585 A CA -0.443 51.575 52.037 -0.032 0.000 0.677 585 A CB 1.814 20.788 19.000 -0.044 0.000 1.278 585 A HN -0.046 nan 8.150 nan 0.000 0.414 586 D N -0.607 119.784 120.400 -0.014 0.000 2.891 586 D HA 0.581 5.225 4.640 0.007 0.000 0.224 586 D C -0.588 175.716 176.300 0.006 0.000 1.321 586 D CA 0.932 54.928 54.000 -0.008 0.000 0.929 586 D CB 1.748 42.542 40.800 -0.011 0.000 1.551 586 D HN 1.621 nan 8.370 nan 0.000 0.574 587 G N 2.354 111.162 108.800 0.014 0.000 1.932 587 G HA2 0.356 4.320 3.960 0.007 0.000 0.260 587 G HA3 0.356 4.320 3.960 0.007 0.000 0.260 587 G C -0.911 174.016 174.900 0.046 0.000 1.708 587 G CA -0.919 44.203 45.100 0.037 0.000 0.912 587 G HN 0.398 nan 8.290 nan 0.000 0.710 588 M N 2.521 122.160 119.600 0.065 0.000 2.240 588 M HA 0.701 5.185 4.480 0.007 0.000 0.333 588 M C 0.865 177.232 176.300 0.111 0.000 1.110 588 M CA -0.064 55.283 55.300 0.077 0.000 1.173 588 M CB 0.814 33.462 32.600 0.079 0.000 1.458 588 M HN 0.938 nan 8.290 nan 0.000 0.458 589 T N 1.974 116.593 114.554 0.109 0.000 2.924 589 T HA 0.882 5.236 4.350 0.007 0.000 0.291 589 T C -0.768 174.037 174.700 0.175 0.000 1.045 589 T CA -0.994 61.193 62.100 0.144 0.000 1.015 589 T CB 1.645 70.568 68.868 0.092 0.000 1.103 589 T HN 0.696 nan 8.240 nan 0.000 0.496 590 R N -0.330 120.321 120.500 0.252 0.000 2.621 590 R HA 0.711 5.055 4.340 0.007 0.000 0.284 590 R C -0.202 176.308 176.300 0.350 0.000 0.998 590 R CA -0.539 55.718 56.100 0.261 0.000 0.895 590 R CB 1.949 32.395 30.300 0.243 0.000 1.195 590 R HN 1.097 nan 8.270 nan 0.000 0.450 591 G N 4.556 113.547 108.800 0.318 0.000 4.782 591 G HA2 0.305 4.269 3.960 0.007 0.000 0.327 591 G HA3 0.305 4.269 3.960 0.007 0.000 0.327 591 G C -2.489 172.653 174.900 0.404 0.000 1.466 591 G CA -1.086 44.259 45.100 0.409 0.000 1.017 591 G HN 0.394 nan 8.290 nan 0.000 0.543 592 P HA 0.173 nan 4.420 nan 0.000 0.269 592 P C -0.158 177.259 177.300 0.194 0.000 1.215 592 P CA -0.130 63.128 63.100 0.263 0.000 0.780 592 P CB 2.351 34.206 31.700 0.259 0.000 0.898 593 V N 3.539 123.497 119.914 0.073 0.000 2.459 593 V HA 0.459 4.583 4.120 0.007 0.000 0.295 593 V C -0.129 175.883 176.094 -0.137 0.000 1.029 593 V CA -0.694 61.487 62.300 -0.198 0.000 0.874 593 V CB 1.522 33.156 31.823 -0.315 0.000 0.985 593 V HN 0.462 nan 8.190 nan 0.000 0.438 594 V N 4.962 124.764 119.914 -0.186 0.000 3.019 594 V HA 0.776 4.900 4.120 0.007 0.000 0.317 594 V C -0.590 175.414 176.094 -0.151 0.000 1.094 594 V CA -1.063 61.174 62.300 -0.105 0.000 1.000 594 V CB 2.185 33.987 31.823 -0.036 0.000 1.060 594 V HN 0.898 nan 8.190 nan 0.000 0.443 595 R N 2.513 122.959 120.500 -0.090 0.000 2.513 595 R HA 0.637 4.981 4.340 0.007 0.000 0.301 595 R C -1.412 174.851 176.300 -0.063 0.000 0.968 595 R CA -0.793 55.255 56.100 -0.087 0.000 0.872 595 R CB 1.860 32.124 30.300 -0.060 0.000 1.177 595 R HN 0.560 nan 8.270 nan 0.000 0.444 596 L N 3.405 124.581 121.223 -0.080 0.000 2.416 596 L HA 0.369 4.713 4.340 0.007 0.000 0.262 596 L C -1.401 175.443 176.870 -0.044 0.000 1.093 596 L CA -2.366 52.434 54.840 -0.067 0.000 0.801 596 L CB 1.110 43.107 42.059 -0.104 0.000 1.191 596 L HN 0.319 nan 8.230 nan 0.000 0.459 597 P HA -0.023 nan 4.420 nan 0.000 0.220 597 P C -0.431 176.857 177.300 -0.020 0.000 1.148 597 P CA 1.278 64.367 63.100 -0.018 0.000 0.803 597 P CB 0.399 32.093 31.700 -0.009 0.000 0.782 598 R N -2.523 117.960 120.500 -0.028 0.000 2.774 598 R HA 0.634 4.978 4.340 0.007 0.000 0.272 598 R C 0.747 177.024 176.300 -0.038 0.000 1.000 598 R CA -0.569 55.515 56.100 -0.026 0.000 0.906 598 R CB 0.702 30.992 30.300 -0.017 0.000 1.227 598 R HN -0.290 nan 8.270 nan 0.000 0.468 599 A N 0.350 123.151 122.820 -0.031 0.000 1.978 599 A HA -0.147 4.177 4.320 0.007 0.000 0.220 599 A C 1.645 179.206 177.584 -0.040 0.000 1.170 599 A CA 1.526 53.541 52.037 -0.036 0.000 0.636 599 A CB -0.717 18.270 19.000 -0.022 0.000 0.810 599 A HN 0.771 nan 8.150 nan 0.000 0.448 600 C N -0.457 118.825 119.300 -0.029 0.000 2.440 600 C HA -0.067 4.397 4.460 0.007 0.000 0.278 600 C C 2.308 177.275 174.990 -0.038 0.000 1.295 600 C CA 0.996 59.999 59.018 -0.024 0.000 1.738 600 C CB -1.048 26.685 27.740 -0.010 0.000 1.987 600 C HN 0.611 nan 8.230 nan 0.000 0.492 601 D N 1.109 121.480 120.400 -0.048 0.000 2.117 601 D HA -0.088 4.556 4.640 0.007 0.000 0.198 601 D C 2.288 178.491 176.300 -0.161 0.000 0.982 601 D CA 1.863 55.817 54.000 -0.076 0.000 0.828 601 D CB -0.535 40.228 40.800 -0.060 0.000 0.967 601 D HN 0.608 nan 8.370 nan 0.000 0.464 602 S N 0.407 116.021 115.700 -0.143 0.000 2.481 602 S HA 0.092 4.566 4.470 0.007 0.000 0.231 602 S C 2.059 176.571 174.600 -0.146 0.000 0.996 602 S CA 0.690 58.785 58.200 -0.176 0.000 0.942 602 S CB -0.011 63.106 63.200 -0.138 0.000 0.768 602 S HN 0.234 nan 8.310 nan 0.000 0.520 603 A N 1.749 124.510 122.820 -0.097 0.000 1.969 603 A HA -0.014 4.311 4.320 0.007 0.000 0.218 603 A C 2.169 179.719 177.584 -0.056 0.000 1.169 603 A CA 1.315 53.314 52.037 -0.064 0.000 0.635 603 A CB -0.595 18.384 19.000 -0.035 0.000 0.810 603 A HN 0.611 nan 8.150 nan 0.000 0.445 604 E N -0.153 120.001 120.200 -0.076 0.000 2.107 604 E HA -0.099 4.255 4.350 0.007 0.000 0.191 604 E C 1.807 178.349 176.600 -0.097 0.000 0.982 604 E CA 1.228 57.612 56.400 -0.028 0.000 0.809 604 E CB -0.014 29.696 29.700 0.017 0.000 0.756 604 E HN 0.355 nan 8.360 nan 0.000 0.459 605 V N 1.540 121.210 119.914 -0.408 0.000 2.515 605 V HA -0.207 3.917 4.120 0.007 0.000 0.250 605 V C 2.441 178.487 176.094 -0.081 0.000 1.058 605 V CA 1.602 63.580 62.300 -0.537 0.000 1.064 605 V CB -0.437 30.947 31.823 -0.732 0.000 0.675 605 V HN 0.212 nan 8.190 nan 0.000 0.461 606 K N 0.344 120.698 120.400 -0.077 0.000 2.057 606 K HA -0.145 4.179 4.320 0.007 0.000 0.206 606 K C 2.206 178.823 176.600 0.029 0.000 1.050 606 K CA 1.517 57.787 56.287 -0.028 0.000 0.935 606 K CB -0.226 32.238 32.500 -0.061 0.000 0.715 606 K HN 0.442 nan 8.250 nan 0.000 0.439 607 A N 0.162 123.016 122.820 0.057 0.000 1.930 607 A HA -0.174 4.150 4.320 0.007 0.000 0.217 607 A C 1.879 179.549 177.584 0.143 0.000 1.175 607 A CA 1.143 53.228 52.037 0.079 0.000 0.627 607 A CB -0.901 18.148 19.000 0.083 0.000 0.815 607 A HN 0.665 nan 8.150 nan 0.000 0.443 608 W N 0.527 121.851 121.300 0.041 0.000 2.381 608 W HA -0.088 4.575 4.660 0.005 0.000 0.301 608 W C 1.655 178.207 176.519 0.056 0.000 1.205 608 W CA 1.681 59.079 57.345 0.089 0.000 1.285 608 W CB -0.170 29.443 29.460 0.254 0.000 1.133 608 W HN 0.237 nan 8.180 nan 0.000 0.521 609 L N 0.302 121.710 121.223 0.308 0.000 2.201 609 L HA -0.166 4.178 4.340 0.007 0.000 0.212 609 L C 2.161 179.028 176.870 -0.005 0.000 1.105 609 L CA 1.474 56.404 54.840 0.151 0.000 0.775 609 L CB -0.627 41.542 42.059 0.184 0.000 0.913 609 L HN -0.014 nan 8.230 nan 0.000 0.440 610 E N -0.654 119.531 120.200 -0.026 0.000 2.216 610 E HA -0.073 4.281 4.350 0.007 0.000 0.192 610 E C 0.829 177.365 176.600 -0.107 0.000 0.988 610 E CA 0.644 56.998 56.400 -0.076 0.000 0.834 610 E CB 0.162 29.828 29.700 -0.057 0.000 0.772 610 E HN 0.448 nan 8.360 nan 0.000 0.479 611 T N -1.072 113.401 114.554 -0.135 0.000 2.919 611 T HA 0.026 4.380 4.350 0.007 0.000 0.302 611 T C 1.364 175.959 174.700 -0.175 0.000 1.031 611 T CA 0.027 62.029 62.100 -0.164 0.000 1.127 611 T CB 1.634 70.374 68.868 -0.213 0.000 0.952 611 T HN 0.043 nan 8.240 nan 0.000 0.540 612 S N 1.313 116.943 115.700 -0.117 0.000 2.423 612 S HA -0.165 4.309 4.470 0.007 0.000 0.231 612 S C 1.725 176.281 174.600 -0.074 0.000 1.014 612 S CA 0.760 58.929 58.200 -0.051 0.000 0.965 612 S CB -0.498 62.681 63.200 -0.035 0.000 0.785 612 S HN 0.894 nan 8.310 nan 0.000 0.495 613 E N 1.824 121.918 120.200 -0.177 0.000 2.076 613 E HA -0.001 4.353 4.350 0.007 0.000 0.190 613 E C 2.227 178.573 176.600 -0.423 0.000 0.979 613 E CA 1.204 57.470 56.400 -0.222 0.000 0.807 613 E CB -1.333 28.255 29.700 -0.187 0.000 0.761 613 E HN 0.559 nan 8.360 nan 0.000 0.454 614 G N 0.782 109.113 108.800 -0.781 0.000 2.418 614 G HA2 -0.270 3.694 3.960 0.007 0.000 0.217 614 G HA3 -0.270 3.694 3.960 0.007 0.000 0.217 614 G C 1.370 175.874 174.900 -0.659 0.000 1.158 614 G CA 0.737 44.953 45.100 -1.474 0.000 0.771 614 G HN 0.316 nan 8.290 nan 0.000 0.545 615 F N 2.389 122.083 119.950 -0.427 0.000 2.234 615 F HA 0.185 4.716 4.527 0.006 0.000 0.299 615 F C 2.672 178.401 175.800 -0.117 0.000 1.087 615 F CA 1.001 58.881 58.000 -0.199 0.000 1.340 615 F CB -0.151 38.757 39.000 -0.153 0.000 1.031 615 F HN 0.212 nan 8.300 nan 0.000 0.500 616 A N -0.322 122.375 122.820 -0.204 0.000 1.933 616 A HA -0.098 4.226 4.320 0.007 0.000 0.218 616 A C 2.300 179.776 177.584 -0.180 0.000 1.175 616 A CA 1.824 53.738 52.037 -0.206 0.000 0.628 616 A CB -1.287 17.665 19.000 -0.079 0.000 0.814 616 A HN 0.262 nan 8.150 nan 0.000 0.444 617 V N 0.350 120.178 119.914 -0.143 0.000 2.453 617 V HA -0.170 3.955 4.120 0.007 0.000 0.247 617 V C 2.301 178.418 176.094 0.038 0.000 1.048 617 V CA 1.463 63.755 62.300 -0.012 0.000 1.049 617 V CB -0.450 31.399 31.823 0.043 0.000 0.672 617 V HN 0.510 nan 8.190 nan 0.000 0.457 618 I N 0.093 120.663 120.570 -0.001 0.000 2.617 618 I HA -0.127 4.048 4.170 0.007 0.000 0.256 618 I C 2.303 178.427 176.117 0.011 0.000 1.167 618 I CA 1.404 62.768 61.300 0.106 0.000 1.469 618 I CB -0.965 37.160 38.000 0.208 0.000 1.098 618 I HN 0.358 nan 8.210 nan 0.000 0.436 619 K N 1.235 121.478 120.400 -0.262 0.000 2.228 619 K HA -0.169 4.156 4.320 0.007 0.000 0.202 619 K C 2.021 178.591 176.600 -0.050 0.000 1.051 619 K CA 0.860 56.978 56.287 -0.283 0.000 0.960 619 K CB 0.191 32.282 32.500 -0.681 0.000 0.743 619 K HN 0.261 nan 8.250 nan 0.000 0.458 620 E N 0.121 120.299 120.200 -0.036 0.000 2.072 620 E HA -0.167 4.187 4.350 0.007 0.000 0.191 620 E C 1.735 178.373 176.600 0.065 0.000 0.985 620 E CA 1.050 57.462 56.400 0.021 0.000 0.801 620 E CB -0.110 29.603 29.700 0.023 0.000 0.750 620 E HN 0.383 nan 8.360 nan 0.000 0.452 621 A N 0.452 123.327 122.820 0.093 0.000 1.898 621 A HA -0.138 4.186 4.320 0.007 0.000 0.216 621 A C 2.009 179.653 177.584 0.100 0.000 1.181 621 A CA 1.161 53.258 52.037 0.100 0.000 0.620 621 A CB -0.845 18.235 19.000 0.134 0.000 0.819 621 A HN 0.510 nan 8.150 nan 0.000 0.442 622 F N 0.969 120.919 119.950 0.000 0.000 2.113 622 F HA -0.143 4.388 4.527 0.006 0.000 0.297 622 F C 1.588 177.387 175.800 -0.001 0.000 1.103 622 F CA 2.026 60.021 58.000 -0.007 0.000 1.248 622 F CB -0.038 38.980 39.000 0.029 0.000 0.999 622 F HN 0.227 nan 8.300 nan 0.000 0.475 623 D N -0.501 120.053 120.400 0.258 0.000 2.269 623 D HA -0.119 4.525 4.640 0.007 0.000 0.208 623 D C 2.439 178.764 176.300 0.043 0.000 0.963 623 D CA 1.286 55.391 54.000 0.174 0.000 0.864 623 D CB -0.396 40.490 40.800 0.143 0.000 0.936 623 D HN 0.355 nan 8.370 nan 0.000 0.505 624 S N -0.384 115.324 115.700 0.013 0.000 2.447 624 S HA -0.141 4.333 4.470 0.007 0.000 0.233 624 S C 1.959 176.527 174.600 -0.054 0.000 1.006 624 S CA 1.407 59.597 58.200 -0.016 0.000 0.957 624 S CB -0.789 62.408 63.200 -0.006 0.000 0.773 624 S HN 0.337 nan 8.310 nan 0.000 0.507 625 T N -1.145 113.350 114.554 -0.100 0.000 3.035 625 T HA 0.200 4.554 4.350 0.007 0.000 0.268 625 T C 0.742 175.376 174.700 -0.111 0.000 1.109 625 T CA 0.597 62.618 62.100 -0.131 0.000 1.119 625 T CB -0.385 68.346 68.868 -0.228 0.000 0.900 625 T HN 0.613 nan 8.240 nan 0.000 0.503 626 S N 0.209 115.853 115.700 -0.093 0.000 2.578 626 S HA 0.351 4.825 4.470 0.007 0.000 0.272 626 S C 0.558 175.102 174.600 -0.093 0.000 1.145 626 S CA -0.607 57.541 58.200 -0.087 0.000 0.835 626 S CB 1.405 64.574 63.200 -0.052 0.000 1.104 626 S HN 0.435 nan 8.310 nan 0.000 0.458 627 R N 1.108 121.482 120.500 -0.209 0.000 2.189 627 R HA 0.130 4.474 4.340 0.007 0.000 0.218 627 R C 0.779 176.951 176.300 -0.213 0.000 1.074 627 R CA 1.317 57.258 56.100 -0.266 0.000 0.991 627 R CB -0.548 29.504 30.300 -0.414 0.000 0.883 627 R HN 0.630 nan 8.270 nan 0.000 0.457 628 F N 1.418 121.386 119.950 0.029 0.000 2.754 628 F HA 0.334 4.865 4.527 0.006 0.000 0.297 628 F C 1.144 176.996 175.800 0.085 0.000 1.122 628 F CA -0.429 57.600 58.000 0.048 0.000 1.400 628 F CB 0.359 39.382 39.000 0.039 0.000 1.117 628 F HN 0.039 nan 8.300 nan 0.000 0.587 629 A N 1.486 124.445 122.820 0.233 0.000 2.473 629 A HA 0.381 4.705 4.320 0.007 0.000 0.282 629 A C 0.002 177.775 177.584 0.314 0.000 1.163 629 A CA 0.069 52.272 52.037 0.277 0.000 0.827 629 A CB -0.276 18.784 19.000 0.100 0.000 1.098 629 A HN 0.301 nan 8.150 nan 0.000 0.515 630 R N 2.264 122.958 120.500 0.324 0.000 2.576 630 R HA 0.323 4.667 4.340 0.007 0.000 0.283 630 R C -1.014 175.370 176.300 0.141 0.000 1.493 630 R CA -0.489 55.738 56.100 0.213 0.000 1.170 630 R CB 0.872 31.267 30.300 0.158 0.000 1.189 630 R HN 0.698 nan 8.270 nan 0.000 0.542 631 L N 2.775 124.020 121.223 0.036 0.000 2.477 631 L HA 0.147 4.491 4.340 0.007 0.000 0.272 631 L C -0.031 176.888 176.870 0.082 0.000 1.157 631 L CA 0.890 55.613 54.840 -0.195 0.000 0.889 631 L CB 0.468 42.244 42.059 -0.471 0.000 1.158 631 L HN 0.604 nan 8.230 nan 0.000 0.473 632 Q N 2.541 122.387 119.800 0.078 0.000 2.173 632 Q HA 0.280 4.624 4.340 0.007 0.000 0.186 632 Q C -0.403 175.658 176.000 0.101 0.000 1.018 632 Q CA -1.080 54.791 55.803 0.112 0.000 1.064 632 Q CB 0.389 29.149 28.738 0.038 0.000 1.130 632 Q HN 0.416 nan 8.270 nan 0.000 0.553 633 K N 1.019 121.375 120.400 -0.073 0.000 2.504 633 K HA -0.048 4.276 4.320 0.007 0.000 0.278 633 K C -1.103 175.422 176.600 -0.124 0.000 1.025 633 K CA 0.176 56.317 56.287 -0.242 0.000 1.093 633 K CB -0.159 32.224 32.500 -0.195 0.000 0.873 633 K HN 0.303 nan 8.250 nan 0.000 0.483 634 L N 4.900 126.022 121.223 -0.167 0.000 2.367 634 L HA 0.204 4.548 4.340 0.007 0.000 0.275 634 L C -0.519 176.319 176.870 -0.053 0.000 1.129 634 L CA 0.197 54.979 54.840 -0.097 0.000 0.839 634 L CB 0.440 42.449 42.059 -0.083 0.000 1.133 634 L HN 0.732 nan 8.230 nan 0.000 0.453 635 H N 1.915 120.939 119.070 -0.077 0.000 2.481 635 H HA 0.637 5.197 4.556 0.007 0.000 0.333 635 H C -0.540 174.830 175.328 0.070 0.000 1.066 635 H CA -0.336 55.710 56.048 -0.003 0.000 1.209 635 H CB 1.016 30.792 29.762 0.024 0.000 1.445 635 H HN 0.731 nan 8.280 nan 0.000 0.488 636 T N 1.452 115.734 114.554 -0.454 0.000 2.930 636 T HA 0.631 4.985 4.350 0.007 0.000 0.290 636 T C -0.592 173.914 174.700 -0.322 0.000 1.052 636 T CA -1.062 60.886 62.100 -0.253 0.000 1.017 636 T CB 1.667 70.428 68.868 -0.177 0.000 1.137 636 T HN 0.507 nan 8.240 nan 0.000 0.511 637 S N 0.490 116.074 115.700 -0.192 0.000 2.543 637 S HA 0.603 5.078 4.470 0.007 0.000 0.273 637 S C -1.448 173.123 174.600 -0.048 0.000 1.152 637 S CA -0.860 57.257 58.200 -0.137 0.000 0.910 637 S CB 0.729 63.831 63.200 -0.163 0.000 1.105 637 S HN 0.767 nan 8.310 nan 0.000 0.465 638 I N 3.288 123.846 120.570 -0.020 0.000 2.460 638 I HA 0.709 4.883 4.170 0.007 0.000 0.298 638 I C 0.093 176.244 176.117 0.056 0.000 0.989 638 I CA -0.538 60.767 61.300 0.009 0.000 1.173 638 I CB 1.865 39.848 38.000 -0.028 0.000 1.338 638 I HN 0.813 nan 8.210 nan 0.000 0.456 639 A N 5.076 127.956 122.820 0.100 0.000 2.815 639 A HA 0.676 5.000 4.320 0.007 0.000 0.318 639 A C 0.304 177.919 177.584 0.052 0.000 1.186 639 A CA 0.113 52.207 52.037 0.095 0.000 0.754 639 A CB 0.194 19.302 19.000 0.179 0.000 1.151 639 A HN 1.080 nan 8.150 nan 0.000 0.452 640 G N 2.493 111.304 108.800 0.018 0.000 2.556 640 G HA2 -0.342 3.622 3.960 0.007 0.000 0.283 640 G HA3 -0.342 3.622 3.960 0.007 0.000 0.283 640 G C 0.912 175.798 174.900 -0.022 0.000 1.177 640 G CA 0.603 45.703 45.100 0.000 0.000 0.978 640 G HN 1.689 nan 8.290 nan 0.000 0.554 641 R N 1.306 121.789 120.500 -0.029 0.000 2.346 641 R HA 0.191 4.535 4.340 0.007 0.000 0.225 641 R C -0.081 176.168 176.300 -0.084 0.000 0.987 641 R CA 0.388 56.457 56.100 -0.052 0.000 1.106 641 R CB -0.416 29.860 30.300 -0.040 0.000 1.090 641 R HN 0.350 nan 8.270 nan 0.000 0.502 642 N N 1.125 119.768 118.700 -0.095 0.000 2.456 642 N HA 0.302 5.046 4.740 0.007 0.000 0.296 642 N C -1.457 173.889 175.510 -0.272 0.000 1.102 642 N CA -0.688 52.231 53.050 -0.218 0.000 0.924 642 N CB 1.807 40.164 38.487 -0.217 0.000 1.186 642 N HN 0.114 nan 8.380 nan 0.000 0.492 643 L N 2.323 123.289 121.223 -0.430 0.000 2.441 643 L HA 0.437 4.782 4.340 0.007 0.000 0.270 643 L C -1.915 174.679 176.870 -0.460 0.000 0.973 643 L CA -0.676 53.968 54.840 -0.327 0.000 0.842 643 L CB 0.583 42.521 42.059 -0.202 0.000 1.239 643 L HN 0.441 nan 8.230 nan 0.000 0.406 644 Y N 5.855 126.024 120.300 -0.217 0.000 2.335 644 Y HA 0.624 5.170 4.550 -0.007 0.000 0.339 644 Y C -0.008 175.780 175.900 -0.188 0.000 0.987 644 Y CA -0.432 57.504 58.100 -0.274 0.000 1.140 644 Y CB 1.214 39.236 38.460 -0.730 0.000 1.173 644 Y HN 0.412 nan 8.280 nan 0.000 0.486 645 I N 4.163 124.799 120.570 0.110 0.000 2.389 645 I HA 0.390 4.564 4.170 0.007 0.000 0.288 645 I C -0.197 175.989 176.117 0.116 0.000 0.999 645 I CA -0.775 60.536 61.300 0.019 0.000 1.129 645 I CB 1.608 39.553 38.000 -0.091 0.000 1.288 645 I HN 0.463 nan 8.210 nan 0.000 0.444 646 R N 6.367 126.938 120.500 0.119 0.000 2.287 646 R HA 0.414 4.758 4.340 0.007 0.000 0.327 646 R C -1.314 174.983 176.300 -0.004 0.000 1.109 646 R CA -0.517 55.694 56.100 0.186 0.000 1.013 646 R CB 0.311 30.754 30.300 0.239 0.000 1.126 646 R HN 0.350 nan 8.270 nan 0.000 0.503 647 F N 2.556 122.594 119.950 0.146 0.000 2.438 647 F HA 0.200 4.731 4.527 0.007 0.000 0.356 647 F C 0.677 176.499 175.800 0.036 0.000 1.099 647 F CA 0.062 58.093 58.000 0.053 0.000 1.185 647 F CB 1.186 40.253 39.000 0.112 0.000 1.115 647 F HN 0.364 nan 8.300 nan 0.000 0.526 648 Q N 2.748 122.611 119.800 0.104 0.000 2.353 648 Q HA 0.645 4.989 4.340 0.007 0.000 0.268 648 Q C -1.139 174.889 176.000 0.045 0.000 1.045 648 Q CA -0.585 55.269 55.803 0.084 0.000 0.811 648 Q CB 2.037 30.801 28.738 0.045 0.000 1.305 648 Q HN 0.714 nan 8.270 nan 0.000 0.447 649 S N 2.961 118.730 115.700 0.116 0.000 2.543 649 S HA 0.494 4.968 4.470 0.007 0.000 0.274 649 S C -1.297 173.387 174.600 0.141 0.000 1.149 649 S CA -0.798 57.486 58.200 0.141 0.000 0.866 649 S CB 1.284 64.646 63.200 0.269 0.000 1.111 649 S HN 0.770 nan 8.310 nan 0.000 0.457 650 R N 1.242 121.809 120.500 0.113 0.000 2.784 650 R HA 0.354 4.698 4.340 0.007 0.000 0.266 650 R C 0.657 177.011 176.300 0.089 0.000 1.044 650 R CA 0.598 56.742 56.100 0.072 0.000 1.151 650 R CB 0.410 30.739 30.300 0.050 0.000 1.037 650 R HN 0.780 nan 8.270 nan 0.000 0.478 651 S N -0.200 115.498 115.700 -0.003 0.000 2.941 651 S HA 0.270 4.744 4.470 0.007 0.000 0.251 651 S C 0.903 175.295 174.600 -0.346 0.000 1.029 651 S CA -0.246 57.933 58.200 -0.035 0.000 1.062 651 S CB 0.765 63.966 63.200 0.001 0.000 0.977 651 S HN 1.043 nan 8.310 nan 0.000 0.552 652 G N 3.130 111.601 108.800 -0.547 0.000 2.591 652 G HA2 -0.344 3.620 3.960 0.007 0.000 0.298 652 G HA3 -0.344 3.620 3.960 0.007 0.000 0.298 652 G C 0.215 174.839 174.900 -0.461 0.000 1.195 652 G CA 0.813 45.369 45.100 -0.906 0.000 0.989 652 G HN 0.450 nan 8.290 nan 0.000 0.551 653 D N 1.857 122.001 120.400 -0.427 0.000 2.367 653 D HA 0.406 5.050 4.640 0.007 0.000 0.207 653 D C 1.530 177.739 176.300 -0.152 0.000 1.034 653 D CA 0.837 54.708 54.000 -0.214 0.000 0.861 653 D CB 0.144 40.853 40.800 -0.150 0.000 0.943 653 D HN 0.756 nan 8.370 nan 0.000 0.515 654 A N 1.178 123.904 122.820 -0.156 0.000 2.366 654 A HA 0.147 4.471 4.320 0.007 0.000 0.249 654 A C 1.381 178.923 177.584 -0.070 0.000 1.084 654 A CA -0.304 51.684 52.037 -0.082 0.000 0.794 654 A CB 0.789 19.766 19.000 -0.038 0.000 1.034 654 A HN -0.002 nan 8.150 nan 0.000 0.491 655 M N 1.178 120.749 119.600 -0.049 0.000 2.086 655 M HA -0.008 4.476 4.480 0.007 0.000 0.261 655 M C 1.270 177.569 176.300 -0.003 0.000 1.067 655 M CA 2.679 57.959 55.300 -0.034 0.000 1.116 655 M CB -0.638 31.941 32.600 -0.034 0.000 1.348 655 M HN 1.658 nan 8.290 nan 0.000 0.407 656 G N -0.648 108.158 108.800 0.010 0.000 2.143 656 G HA2 -0.180 3.784 3.960 0.007 0.000 0.175 656 G HA3 -0.180 3.784 3.960 0.007 0.000 0.175 656 G C 0.671 175.603 174.900 0.053 0.000 1.004 656 G CA 0.445 45.566 45.100 0.035 0.000 0.671 656 G HN 0.371 nan 8.290 nan 0.000 0.512 657 M N 0.430 120.056 119.600 0.044 0.000 2.117 657 M HA -0.026 4.458 4.480 0.007 0.000 0.262 657 M C 2.242 178.565 176.300 0.038 0.000 1.065 657 M CA 1.510 56.840 55.300 0.050 0.000 1.114 657 M CB -0.851 31.776 32.600 0.045 0.000 1.361 657 M HN 0.292 nan 8.290 nan 0.000 0.408 658 N N -0.106 118.610 118.700 0.027 0.000 2.270 658 N HA -0.091 4.653 4.740 0.007 0.000 0.181 658 N C 1.653 177.163 175.510 -0.000 0.000 1.016 658 N CA 0.898 53.955 53.050 0.013 0.000 0.870 658 N CB -0.283 38.212 38.487 0.013 0.000 0.979 658 N HN 0.320 nan 8.380 nan 0.000 0.431 659 M N 0.418 120.027 119.600 0.016 0.000 2.193 659 M HA 0.028 4.512 4.480 0.007 0.000 0.265 659 M C 1.375 177.651 176.300 -0.041 0.000 1.071 659 M CA 0.945 56.245 55.300 0.001 0.000 1.140 659 M CB -0.060 32.577 32.600 0.062 0.000 1.369 659 M HN -0.073 nan 8.290 nan 0.000 0.423 660 I N -0.026 120.567 120.570 0.039 0.000 2.439 660 I HA -0.160 4.014 4.170 0.007 0.000 0.251 660 I C 2.199 178.322 176.117 0.010 0.000 1.139 660 I CA 0.915 62.279 61.300 0.107 0.000 1.438 660 I CB -1.403 36.734 38.000 0.229 0.000 1.085 660 I HN 0.248 nan 8.210 nan 0.000 0.427 661 S N 0.543 116.241 115.700 -0.004 0.000 2.406 661 S HA -0.141 4.333 4.470 0.007 0.000 0.228 661 S C 2.021 176.563 174.600 -0.096 0.000 1.020 661 S CA 1.013 59.198 58.200 -0.025 0.000 0.965 661 S CB -0.035 63.166 63.200 0.002 0.000 0.798 661 S HN 0.385 nan 8.310 nan 0.000 0.488 662 K N 0.921 121.245 120.400 -0.127 0.000 2.062 662 K HA -0.020 4.304 4.320 0.007 0.000 0.205 662 K C 2.264 178.696 176.600 -0.281 0.000 1.051 662 K CA 1.015 57.205 56.287 -0.160 0.000 0.941 662 K CB -0.460 31.962 32.500 -0.129 0.000 0.719 662 K HN 0.371 nan 8.250 nan 0.000 0.440 663 G N -0.260 108.249 108.800 -0.485 0.000 2.432 663 G HA2 -0.210 3.754 3.960 0.007 0.000 0.219 663 G HA3 -0.210 3.754 3.960 0.007 0.000 0.219 663 G C 1.368 175.853 174.900 -0.693 0.000 1.135 663 G CA 1.296 45.800 45.100 -0.993 0.000 0.767 663 G HN 0.291 nan 8.290 nan 0.000 0.550 664 T N 0.087 114.402 114.554 -0.397 0.000 2.857 664 T HA -0.018 4.337 4.350 0.007 0.000 0.266 664 T C 2.084 176.616 174.700 -0.279 0.000 1.048 664 T CA 1.281 63.132 62.100 -0.415 0.000 1.139 664 T CB -0.045 68.645 68.868 -0.296 0.000 0.874 664 T HN 0.563 nan 8.240 nan 0.000 0.455 665 E N 1.219 121.312 120.200 -0.177 0.000 2.038 665 E HA -0.242 4.113 4.350 0.007 0.000 0.195 665 E C 2.166 178.719 176.600 -0.078 0.000 1.000 665 E CA 1.456 57.795 56.400 -0.102 0.000 0.803 665 E CB -0.061 29.587 29.700 -0.087 0.000 0.750 665 E HN 0.314 nan 8.360 nan 0.000 0.448 666 K N -0.172 120.171 120.400 -0.097 0.000 2.155 666 K HA -0.036 4.289 4.320 0.007 0.000 0.203 666 K C 1.865 178.472 176.600 0.012 0.000 1.052 666 K CA 1.017 57.276 56.287 -0.046 0.000 0.948 666 K CB -0.110 32.350 32.500 -0.067 0.000 0.728 666 K HN 0.212 nan 8.250 nan 0.000 0.448 667 A N 0.639 123.460 122.820 0.001 0.000 1.898 667 A HA -0.073 4.251 4.320 0.007 0.000 0.216 667 A C 1.972 179.661 177.584 0.175 0.000 1.181 667 A CA 1.153 53.263 52.037 0.121 0.000 0.620 667 A CB -0.499 18.583 19.000 0.136 0.000 0.819 667 A HN 0.299 nan 8.150 nan 0.000 0.442 668 L N -0.902 120.382 121.223 0.102 0.000 2.291 668 L HA -0.061 4.283 4.340 0.007 0.000 0.214 668 L C 2.741 179.705 176.870 0.157 0.000 1.120 668 L CA 1.020 55.959 54.840 0.164 0.000 0.799 668 L CB -0.230 41.897 42.059 0.112 0.000 0.925 668 L HN 0.425 nan 8.230 nan 0.000 0.446 669 S N 0.051 115.813 115.700 0.103 0.000 2.368 669 S HA -0.185 4.289 4.470 0.007 0.000 0.224 669 S C 2.040 176.741 174.600 0.169 0.000 1.029 669 S CA 1.380 59.638 58.200 0.097 0.000 0.988 669 S CB 0.049 63.270 63.200 0.036 0.000 0.838 669 S HN 0.207 nan 8.310 nan 0.000 0.462 670 K N 1.137 121.648 120.400 0.185 0.000 2.103 670 K HA 0.098 4.422 4.320 0.007 0.000 0.204 670 K C 1.858 178.654 176.600 0.326 0.000 1.052 670 K CA 0.903 57.336 56.287 0.243 0.000 0.945 670 K CB -0.721 31.928 32.500 0.248 0.000 0.722 670 K HN 0.341 nan 8.250 nan 0.000 0.443 671 L N 0.692 122.099 121.223 0.307 0.000 2.141 671 L HA -0.115 4.229 4.340 0.007 0.000 0.209 671 L C 2.249 179.265 176.870 0.244 0.000 1.094 671 L CA 1.863 56.871 54.840 0.280 0.000 0.763 671 L CB -0.691 41.553 42.059 0.309 0.000 0.908 671 L HN 0.469 nan 8.230 nan 0.000 0.437 672 H N -0.266 118.890 119.070 0.144 0.000 2.462 672 H HA -0.098 4.461 4.556 0.006 0.000 0.292 672 H C 1.725 177.070 175.328 0.028 0.000 1.049 672 H CA 1.557 57.661 56.048 0.093 0.000 1.334 672 H CB 0.351 30.151 29.762 0.063 0.000 1.404 672 H HN 0.547 nan 8.280 nan 0.000 0.544 673 E N -0.392 119.841 120.200 0.056 0.000 2.150 673 E HA -0.172 4.182 4.350 0.007 0.000 0.193 673 E C 1.508 177.892 176.600 -0.360 0.000 0.985 673 E CA 1.016 57.340 56.400 -0.126 0.000 0.814 673 E CB -0.014 29.622 29.700 -0.107 0.000 0.752 673 E HN 0.564 nan 8.360 nan 0.000 0.466 674 Y N -1.215 118.860 120.300 -0.375 0.000 2.490 674 Y HA 0.065 4.619 4.550 0.006 0.000 0.285 674 Y C 0.459 175.724 175.900 -1.059 0.000 1.117 674 Y CA 0.451 58.099 58.100 -0.753 0.000 1.262 674 Y CB 0.523 38.305 38.460 -1.130 0.000 1.043 674 Y HN -0.104 nan 8.280 nan 0.000 0.553 675 F N -0.316 119.485 119.950 -0.248 0.000 2.769 675 F HA 0.348 4.883 4.527 0.014 0.000 0.358 675 F C -2.150 173.435 175.800 -0.358 0.000 1.285 675 F CA -2.167 55.679 58.000 -0.257 0.000 1.199 675 F CB 1.138 40.008 39.000 -0.218 0.000 1.558 675 F HN -0.152 nan 8.300 nan 0.000 0.583 676 P HA -0.130 nan 4.420 nan 0.000 0.225 676 P C 1.244 178.430 177.300 -0.191 0.000 1.148 676 P CA 1.114 63.878 63.100 -0.560 0.000 0.779 676 P CB 0.369 31.880 31.700 -0.315 0.000 0.780 677 E N -1.277 118.890 120.200 -0.054 0.000 2.358 677 E HA 0.013 4.367 4.350 0.007 0.000 0.195 677 E C 0.958 177.583 176.600 0.042 0.000 1.010 677 E CA 0.026 56.434 56.400 0.013 0.000 0.856 677 E CB -0.686 29.022 29.700 0.014 0.000 0.795 677 E HN 0.251 nan 8.360 nan 0.000 0.504 678 M N 1.239 120.873 119.600 0.057 0.000 2.251 678 M HA -0.084 4.400 4.480 0.007 0.000 0.343 678 M C -0.229 176.154 176.300 0.139 0.000 1.245 678 M CA 0.707 56.056 55.300 0.082 0.000 1.061 678 M CB 0.401 33.067 32.600 0.110 0.000 1.723 678 M HN -0.129 nan 8.290 nan 0.000 0.449 679 Q N 5.948 125.789 119.800 0.068 0.000 2.327 679 Q HA 0.387 4.731 4.340 0.007 0.000 0.270 679 Q C -1.627 174.388 176.000 0.026 0.000 1.022 679 Q CA -0.595 55.237 55.803 0.049 0.000 0.773 679 Q CB 1.044 29.796 28.738 0.023 0.000 1.251 679 Q HN 0.826 nan 8.270 nan 0.000 0.457 680 I N 5.266 125.852 120.570 0.027 0.000 2.421 680 I HA -0.052 4.122 4.170 0.007 0.000 0.291 680 I C 0.974 177.095 176.117 0.008 0.000 1.089 680 I CA -0.102 61.209 61.300 0.019 0.000 1.354 680 I CB 0.687 38.699 38.000 0.020 0.000 1.413 680 I HN 0.709 nan 8.210 nan 0.000 0.513 681 L N 7.196 128.419 121.223 0.000 0.000 2.127 681 L HA 0.351 4.695 4.340 0.007 0.000 0.203 681 L C 0.784 177.666 176.870 0.020 0.000 1.080 681 L CA 1.050 55.892 54.840 0.002 0.000 0.768 681 L CB 0.049 42.099 42.059 -0.014 0.000 0.924 681 L HN 0.723 nan 8.230 nan 0.000 0.444 682 A N -2.503 120.336 122.820 0.033 0.000 2.565 682 A HA 0.378 4.702 4.320 0.007 0.000 0.298 682 A C 0.232 177.860 177.584 0.073 0.000 1.062 682 A CA 0.077 52.145 52.037 0.052 0.000 0.723 682 A CB 0.378 19.418 19.000 0.067 0.000 1.282 682 A HN -0.165 nan 8.150 nan 0.000 0.400 683 V N 1.282 121.237 119.914 0.068 0.000 2.594 683 V HA 0.013 4.137 4.120 0.007 0.000 0.253 683 V C 0.987 177.157 176.094 0.126 0.000 1.069 683 V CA 2.740 65.090 62.300 0.083 0.000 1.082 683 V CB 0.179 32.033 31.823 0.053 0.000 0.680 683 V HN 1.134 nan 8.190 nan 0.000 0.469 684 S N -0.555 115.219 115.700 0.123 0.000 2.640 684 S HA 0.611 5.085 4.470 0.007 0.000 0.320 684 S C 0.479 175.182 174.600 0.172 0.000 1.097 684 S CA -0.048 58.245 58.200 0.155 0.000 1.092 684 S CB 1.187 64.462 63.200 0.124 0.000 0.988 684 S HN 0.484 nan 8.310 nan 0.000 0.470 685 G N 3.135 112.082 108.800 0.245 0.000 3.591 685 G HA2 0.184 4.148 3.960 0.007 0.000 0.282 685 G HA3 0.184 4.148 3.960 0.007 0.000 0.282 685 G C 0.414 175.492 174.900 0.298 0.000 1.238 685 G CA -0.588 44.700 45.100 0.313 0.000 0.993 685 G HN 0.820 nan 8.290 nan 0.000 0.542 686 N N -1.440 117.389 118.700 0.214 0.000 2.708 686 N HA -0.244 4.500 4.740 0.007 0.000 0.251 686 N C 0.252 175.875 175.510 0.188 0.000 1.123 686 N CA 0.851 53.996 53.050 0.160 0.000 0.739 686 N CB -1.520 37.033 38.487 0.109 0.000 1.113 686 N HN 0.576 nan 8.380 nan 0.000 0.561 687 Y N -0.678 119.679 120.300 0.096 0.000 2.507 687 Y HA 0.257 4.816 4.550 0.016 0.000 0.254 687 Y C 1.629 177.591 175.900 0.103 0.000 1.171 687 Y CA -0.175 57.970 58.100 0.074 0.000 1.238 687 Y CB 0.053 38.590 38.460 0.129 0.000 1.148 687 Y HN 0.344 nan 8.280 nan 0.000 0.525 688 C N -0.944 118.410 119.300 0.090 0.000 2.462 688 C HA 0.013 4.478 4.460 0.007 0.000 0.278 688 C C 1.177 176.145 174.990 -0.037 0.000 1.253 688 C CA 0.822 59.870 59.018 0.049 0.000 1.713 688 C CB -1.147 26.654 27.740 0.102 0.000 2.049 688 C HN 0.330 nan 8.230 nan 0.000 0.477 689 T N 0.887 115.424 114.554 -0.028 0.000 2.859 689 T HA 0.397 4.752 4.350 0.007 0.000 0.281 689 T C -1.047 173.676 174.700 0.038 0.000 1.005 689 T CA 0.095 62.206 62.100 0.019 0.000 1.025 689 T CB 1.433 70.305 68.868 0.006 0.000 0.977 689 T HN 0.255 nan 8.240 nan 0.000 0.458 690 D N 1.700 122.133 120.400 0.055 0.000 2.303 690 D HA 0.305 4.949 4.640 0.007 0.000 0.236 690 D C -0.025 176.304 176.300 0.048 0.000 1.068 690 D CA -0.463 53.570 54.000 0.056 0.000 0.830 690 D CB 0.458 41.298 40.800 0.066 0.000 1.109 690 D HN 0.511 nan 8.370 nan 0.000 0.496 691 K N 0.922 121.349 120.400 0.044 0.000 3.160 691 K HA -0.237 4.088 4.320 0.007 0.000 0.280 691 K C -0.500 176.116 176.600 0.026 0.000 1.154 691 K CA 0.751 57.060 56.287 0.036 0.000 0.822 691 K CB -0.956 31.568 32.500 0.041 0.000 1.239 691 K HN 0.325 nan 8.250 nan 0.000 0.489 692 K N -0.076 120.338 120.400 0.023 0.000 2.482 692 K HA 0.405 4.729 4.320 0.007 0.000 0.257 692 K C -2.714 173.889 176.600 0.004 0.000 0.969 692 K CA -2.016 54.279 56.287 0.013 0.000 0.842 692 K CB 1.465 33.977 32.500 0.019 0.000 1.359 692 K HN -0.232 nan 8.250 nan 0.000 0.441 693 P HA 0.324 nan 4.420 nan 0.000 0.271 693 P C -1.462 175.832 177.300 -0.011 0.000 1.216 693 P CA -0.432 62.656 63.100 -0.021 0.000 0.771 693 P CB 1.046 32.720 31.700 -0.042 0.000 0.864 694 A N 1.981 124.799 122.820 -0.004 0.000 2.530 694 A HA 0.528 4.852 4.320 0.007 0.000 0.297 694 A C 0.750 178.356 177.584 0.036 0.000 1.059 694 A CA -0.073 51.968 52.037 0.007 0.000 0.782 694 A CB 0.708 19.707 19.000 -0.001 0.000 1.301 694 A HN 0.392 nan 8.150 nan 0.000 0.394 695 A N 1.974 124.821 122.820 0.045 0.000 2.019 695 A HA -0.038 4.286 4.320 0.007 0.000 0.219 695 A C 1.758 179.409 177.584 0.112 0.000 1.164 695 A CA 1.807 53.913 52.037 0.114 0.000 0.644 695 A CB -0.529 18.529 19.000 0.095 0.000 0.805 695 A HN 1.500 nan 8.150 nan 0.000 0.449 696 I N -0.391 120.184 120.570 0.008 0.000 2.394 696 I HA -0.247 3.927 4.170 0.007 0.000 0.251 696 I C 1.799 177.875 176.117 -0.068 0.000 1.136 696 I CA 1.598 62.846 61.300 -0.087 0.000 1.425 696 I CB -0.158 37.695 38.000 -0.244 0.000 1.079 696 I HN 0.244 nan 8.210 nan 0.000 0.425 697 N N 0.600 119.297 118.700 -0.005 0.000 2.142 697 N HA -0.250 4.494 4.740 0.007 0.000 0.186 697 N C 1.467 177.041 175.510 0.107 0.000 1.023 697 N CA 1.507 54.576 53.050 0.031 0.000 0.852 697 N CB -0.642 37.879 38.487 0.056 0.000 0.998 697 N HN 0.619 nan 8.380 nan 0.000 0.424 698 W N 1.129 122.401 121.300 -0.047 0.000 2.363 698 W HA -0.079 4.584 4.660 0.005 0.000 0.296 698 W C 1.246 177.740 176.519 -0.043 0.000 1.212 698 W CA 0.870 58.198 57.345 -0.028 0.000 1.260 698 W CB -0.007 29.451 29.460 -0.003 0.000 1.131 698 W HN 0.023 nan 8.180 nan 0.000 0.530 699 I N -0.030 120.502 120.570 -0.063 0.000 2.927 699 I HA -0.129 4.045 4.170 0.007 0.000 0.268 699 I C 2.075 178.077 176.117 -0.191 0.000 1.153 699 I CA 0.714 61.905 61.300 -0.181 0.000 1.459 699 I CB -0.317 37.640 38.000 -0.071 0.000 1.149 699 I HN -0.258 nan 8.210 nan 0.000 0.443 700 E N 1.048 121.150 120.200 -0.163 0.000 2.340 700 E HA 0.226 4.580 4.350 0.007 0.000 0.194 700 E C 0.990 177.510 176.600 -0.133 0.000 0.996 700 E CA 0.619 56.917 56.400 -0.169 0.000 0.869 700 E CB 0.215 29.787 29.700 -0.214 0.000 0.835 700 E HN 0.361 nan 8.360 nan 0.000 0.493 701 G N 1.712 110.444 108.800 -0.113 0.000 2.733 701 G HA2 -0.236 3.729 3.960 0.007 0.000 0.686 701 G HA3 -0.236 3.729 3.960 0.007 0.000 0.686 701 G C -0.527 174.346 174.900 -0.045 0.000 1.373 701 G CA -0.110 44.944 45.100 -0.077 0.000 0.838 701 G HN 0.216 nan 8.290 nan 0.000 0.588 702 R N 0.587 121.078 120.500 -0.014 0.000 2.566 702 R HA 0.592 4.936 4.340 0.007 0.000 0.271 702 R C 1.121 177.432 176.300 0.019 0.000 1.071 702 R CA 0.715 56.818 56.100 0.005 0.000 0.915 702 R CB 1.125 31.434 30.300 0.015 0.000 1.228 702 R HN 2.752 nan 8.270 nan 0.000 0.449 703 G N 3.283 112.097 108.800 0.023 0.000 2.596 703 G HA2 -0.368 3.596 3.960 0.007 0.000 0.304 703 G HA3 -0.368 3.596 3.960 0.007 0.000 0.304 703 G C -0.813 174.091 174.900 0.007 0.000 1.189 703 G CA 0.502 45.614 45.100 0.021 0.000 0.986 703 G HN 0.516 nan 8.290 nan 0.000 0.548 704 K N 0.901 121.305 120.400 0.007 0.000 2.240 704 K HA 0.602 4.927 4.320 0.007 0.000 0.271 704 K C -0.424 176.172 176.600 -0.007 0.000 1.018 704 K CA -0.053 56.231 56.287 -0.005 0.000 0.874 704 K CB 1.577 34.072 32.500 -0.009 0.000 1.098 704 K HN 0.354 nan 8.250 nan 0.000 0.458 705 S N 1.992 117.677 115.700 -0.024 0.000 2.457 705 S HA 0.454 4.928 4.470 0.007 0.000 0.289 705 S C -0.597 173.981 174.600 -0.038 0.000 1.163 705 S CA -0.774 57.402 58.200 -0.040 0.000 1.078 705 S CB 0.879 64.038 63.200 -0.067 0.000 0.987 705 S HN 0.260 nan 8.310 nan 0.000 0.482 706 V N 3.175 123.069 119.914 -0.034 0.000 3.007 706 V HA 0.689 4.814 4.120 0.007 0.000 0.311 706 V C -0.705 175.371 176.094 -0.030 0.000 1.120 706 V CA -0.772 61.510 62.300 -0.029 0.000 0.980 706 V CB 2.160 33.969 31.823 -0.023 0.000 1.033 706 V HN 0.562 nan 8.190 nan 0.000 0.429 707 V N 2.835 122.733 119.914 -0.026 0.000 2.623 707 V HA 0.665 4.789 4.120 0.007 0.000 0.304 707 V C -0.791 175.293 176.094 -0.016 0.000 1.054 707 V CA -0.212 62.076 62.300 -0.020 0.000 0.882 707 V CB 1.558 33.371 31.823 -0.016 0.000 1.002 707 V HN 1.133 nan 8.190 nan 0.000 0.424 708 C N 6.130 125.416 119.300 -0.023 0.000 2.562 708 C HA 0.981 5.445 4.460 0.007 0.000 0.332 708 C C -0.420 174.540 174.990 -0.049 0.000 1.201 708 C CA 0.055 59.055 59.018 -0.030 0.000 1.803 708 C CB 1.417 29.133 27.740 -0.041 0.000 2.328 708 C HN 1.096 nan 8.230 nan 0.000 0.500 709 E N 2.397 122.566 120.200 -0.052 0.000 2.445 709 E HA 0.797 5.151 4.350 0.007 0.000 0.279 709 E C -1.457 175.088 176.600 -0.093 0.000 1.018 709 E CA -0.825 55.505 56.400 -0.118 0.000 0.816 709 E CB 1.745 31.435 29.700 -0.016 0.000 1.356 709 E HN 1.089 nan 8.360 nan 0.000 0.462 710 A N 0.517 123.239 122.820 -0.162 0.000 2.599 710 A HA 0.537 4.861 4.320 0.007 0.000 0.294 710 A C -1.744 175.813 177.584 -0.045 0.000 1.055 710 A CA -0.675 51.324 52.037 -0.064 0.000 0.683 710 A CB 1.904 20.870 19.000 -0.056 0.000 1.278 710 A HN 0.362 nan 8.150 nan 0.000 0.412 711 V N 3.236 123.177 119.914 0.044 0.000 2.350 711 V HA 0.365 4.489 4.120 0.007 0.000 0.285 711 V C -0.664 175.456 176.094 0.043 0.000 1.014 711 V CA -0.485 61.864 62.300 0.082 0.000 0.831 711 V CB 1.228 33.130 31.823 0.132 0.000 1.000 711 V HN 0.655 nan 8.190 nan 0.000 0.433 712 I N 7.071 127.659 120.570 0.029 0.000 2.325 712 I HA 0.361 4.536 4.170 0.007 0.000 0.291 712 I C -2.158 173.976 176.117 0.028 0.000 1.019 712 I CA -2.923 58.389 61.300 0.020 0.000 1.302 712 I CB 0.892 38.898 38.000 0.009 0.000 1.401 712 I HN 0.319 nan 8.210 nan 0.000 0.485 713 P HA -0.001 nan 4.420 nan 0.000 0.267 713 P C 0.658 177.970 177.300 0.021 0.000 1.201 713 P CA 0.135 63.249 63.100 0.023 0.000 0.775 713 P CB 0.754 32.465 31.700 0.019 0.000 0.854 714 A N 3.549 126.382 122.820 0.021 0.000 2.019 714 A HA -0.218 4.106 4.320 0.007 0.000 0.219 714 A C 2.063 179.657 177.584 0.016 0.000 1.164 714 A CA 1.520 53.569 52.037 0.019 0.000 0.644 714 A CB -0.972 18.039 19.000 0.018 0.000 0.805 714 A HN 0.577 nan 8.150 nan 0.000 0.449 715 K N -0.103 120.305 120.400 0.015 0.000 2.026 715 K HA -0.102 4.222 4.320 0.007 0.000 0.208 715 K C 1.798 178.405 176.600 0.012 0.000 1.048 715 K CA 1.775 58.070 56.287 0.013 0.000 0.929 715 K CB -0.296 32.211 32.500 0.012 0.000 0.713 715 K HN 0.246 nan 8.250 nan 0.000 0.439 716 V N 1.090 121.012 119.914 0.012 0.000 2.427 716 V HA -0.199 3.925 4.120 0.007 0.000 0.248 716 V C 2.374 178.474 176.094 0.011 0.000 1.051 716 V CA 1.324 63.631 62.300 0.011 0.000 1.048 716 V CB -0.044 31.786 31.823 0.011 0.000 0.666 716 V HN 0.155 nan 8.190 nan 0.000 0.456 717 V N -0.263 119.658 119.914 0.012 0.000 2.358 717 V HA -0.234 3.890 4.120 0.007 0.000 0.246 717 V C 2.566 178.667 176.094 0.013 0.000 1.047 717 V CA 1.921 64.228 62.300 0.012 0.000 1.035 717 V CB -0.772 31.059 31.823 0.014 0.000 0.658 717 V HN 0.453 nan 8.190 nan 0.000 0.452 718 R N -0.305 120.203 120.500 0.014 0.000 2.073 718 R HA -0.169 4.175 4.340 0.007 0.000 0.234 718 R C 2.344 178.653 176.300 0.015 0.000 1.134 718 R CA 1.902 58.011 56.100 0.015 0.000 0.952 718 R CB -0.149 30.160 30.300 0.014 0.000 0.850 718 R HN 0.613 nan 8.270 nan 0.000 0.433 719 E N -0.590 119.618 120.200 0.013 0.000 2.045 719 E HA -0.058 4.296 4.350 0.007 0.000 0.190 719 E C 2.027 178.634 176.600 0.011 0.000 0.968 719 E CA 0.696 57.104 56.400 0.012 0.000 0.813 719 E CB 0.227 29.933 29.700 0.011 0.000 0.780 719 E HN 0.003 nan 8.360 nan 0.000 0.455 720 V N 1.221 121.141 119.914 0.009 0.000 2.379 720 V HA -0.170 3.954 4.120 0.007 0.000 0.245 720 V C 2.058 178.154 176.094 0.002 0.000 1.044 720 V CA 1.403 63.706 62.300 0.006 0.000 1.036 720 V CB -0.227 31.599 31.823 0.005 0.000 0.664 720 V HN 0.248 nan 8.190 nan 0.000 0.453 721 L N -0.694 120.530 121.223 0.003 0.000 2.585 721 L HA 0.199 4.543 4.340 0.007 0.000 0.226 721 L C 0.692 177.564 176.870 0.004 0.000 1.113 721 L CA 0.009 54.847 54.840 -0.004 0.000 0.876 721 L CB 0.050 42.107 42.059 -0.003 0.000 1.072 721 L HN 0.228 nan 8.230 nan 0.000 0.468 722 K N 0.695 121.105 120.400 0.017 0.000 3.117 722 K HA -0.171 4.154 4.320 0.007 0.000 0.269 722 K C 0.076 176.698 176.600 0.037 0.000 1.098 722 K CA 0.940 57.246 56.287 0.032 0.000 0.785 722 K CB -2.330 30.202 32.500 0.054 0.000 1.242 722 K HN 0.443 nan 8.250 nan 0.000 0.491 723 T N -1.653 112.916 114.554 0.026 0.000 2.645 723 T HA 0.566 4.921 4.350 0.007 0.000 0.300 723 T C -0.880 173.833 174.700 0.021 0.000 1.210 723 T CA 0.264 62.380 62.100 0.026 0.000 1.034 723 T CB 1.717 70.600 68.868 0.025 0.000 1.537 723 T HN 0.266 nan 8.240 nan 0.000 0.492 724 T N -1.197 113.369 114.554 0.020 0.000 2.938 724 T HA 0.499 4.853 4.350 0.007 0.000 0.285 724 T C 1.091 175.803 174.700 0.020 0.000 1.028 724 T CA -0.180 61.931 62.100 0.019 0.000 1.005 724 T CB 0.931 69.810 68.868 0.018 0.000 1.157 724 T HN 0.473 nan 8.240 nan 0.000 0.550 725 T N 0.108 114.675 114.554 0.021 0.000 2.770 725 T HA -0.042 4.312 4.350 0.007 0.000 0.263 725 T C 1.740 176.455 174.700 0.026 0.000 1.039 725 T CA 1.453 63.568 62.100 0.025 0.000 1.142 725 T CB -0.454 68.431 68.868 0.029 0.000 0.868 725 T HN 0.852 nan 8.240 nan 0.000 0.435 726 E N 1.148 121.362 120.200 0.023 0.000 2.130 726 E HA -0.214 4.140 4.350 0.007 0.000 0.196 726 E C 2.208 178.821 176.600 0.022 0.000 0.998 726 E CA 1.304 57.718 56.400 0.022 0.000 0.806 726 E CB -0.190 29.521 29.700 0.018 0.000 0.738 726 E HN 0.491 nan 8.360 nan 0.000 0.459 727 A N 0.683 123.516 122.820 0.021 0.000 1.930 727 A HA -0.091 4.233 4.320 0.007 0.000 0.215 727 A C 2.190 179.787 177.584 0.022 0.000 1.176 727 A CA 1.161 53.210 52.037 0.021 0.000 0.632 727 A CB -0.275 18.738 19.000 0.021 0.000 0.819 727 A HN 0.261 nan 8.150 nan 0.000 0.445 728 M N -0.336 119.278 119.600 0.022 0.000 2.086 728 M HA -0.089 4.395 4.480 0.007 0.000 0.261 728 M C 2.167 178.482 176.300 0.026 0.000 1.067 728 M CA 1.443 56.756 55.300 0.021 0.000 1.116 728 M CB -1.083 31.528 32.600 0.019 0.000 1.348 728 M HN 0.415 nan 8.290 nan 0.000 0.407 729 I N -0.162 120.426 120.570 0.030 0.000 2.226 729 I HA -0.288 3.886 4.170 0.007 0.000 0.245 729 I C 2.498 178.634 176.117 0.031 0.000 1.100 729 I CA 1.310 62.630 61.300 0.035 0.000 1.374 729 I CB -0.426 37.596 38.000 0.038 0.000 1.057 729 I HN 0.394 nan 8.210 nan 0.000 0.413 730 E N 0.813 121.029 120.200 0.027 0.000 2.077 730 E HA -0.184 4.170 4.350 0.007 0.000 0.193 730 E C 2.246 178.861 176.600 0.024 0.000 0.989 730 E CA 1.351 57.765 56.400 0.024 0.000 0.800 730 E CB 0.186 29.898 29.700 0.020 0.000 0.746 730 E HN 0.270 nan 8.360 nan 0.000 0.452 731 V N 1.149 121.078 119.914 0.023 0.000 2.548 731 V HA -0.181 3.943 4.120 0.007 0.000 0.249 731 V C 2.119 178.229 176.094 0.027 0.000 1.055 731 V CA 1.883 64.197 62.300 0.022 0.000 1.065 731 V CB -0.671 31.163 31.823 0.019 0.000 0.681 731 V HN 0.332 nan 8.190 nan 0.000 0.462 732 N N 0.037 118.756 118.700 0.031 0.000 2.250 732 N HA -0.021 4.723 4.740 0.007 0.000 0.181 732 N C 1.662 177.201 175.510 0.049 0.000 1.017 732 N CA 1.031 54.105 53.050 0.040 0.000 0.866 732 N CB -0.092 38.419 38.487 0.040 0.000 0.985 732 N HN 0.433 nan 8.380 nan 0.000 0.429 733 I N 0.315 120.912 120.570 0.044 0.000 2.202 733 I HA -0.187 3.987 4.170 0.007 0.000 0.242 733 I C 1.480 177.625 176.117 0.047 0.000 1.091 733 I CA 0.878 62.206 61.300 0.047 0.000 1.368 733 I CB -0.204 37.819 38.000 0.038 0.000 1.058 733 I HN 0.247 nan 8.210 nan 0.000 0.410 734 N N 0.348 119.070 118.700 0.036 0.000 2.424 734 N HA -0.099 4.645 4.740 0.007 0.000 0.178 734 N C 1.632 177.158 175.510 0.026 0.000 1.060 734 N CA 0.633 53.701 53.050 0.029 0.000 0.901 734 N CB 0.274 38.774 38.487 0.022 0.000 0.979 734 N HN 0.426 nan 8.380 nan 0.000 0.451 735 K N 1.064 121.480 120.400 0.027 0.000 2.102 735 K HA 0.089 4.413 4.320 0.007 0.000 0.208 735 K C 1.189 177.805 176.600 0.027 0.000 1.027 735 K CA 0.433 56.730 56.287 0.018 0.000 0.958 735 K CB 0.127 32.635 32.500 0.014 0.000 0.819 735 K HN -0.146 nan 8.250 nan 0.000 0.453 736 N N 0.917 119.646 118.700 0.048 0.000 2.396 736 N HA -0.039 4.705 4.740 0.007 0.000 0.180 736 N C 1.716 177.323 175.510 0.163 0.000 1.028 736 N CA 0.847 53.943 53.050 0.076 0.000 0.893 736 N CB 0.113 38.650 38.487 0.083 0.000 0.967 736 N HN 0.254 nan 8.380 nan 0.000 0.440 737 L N -0.965 120.351 121.223 0.156 0.000 2.379 737 L HA 0.130 4.474 4.340 0.007 0.000 0.190 737 L C 1.998 178.979 176.870 0.184 0.000 1.111 737 L CA 0.327 55.303 54.840 0.226 0.000 0.820 737 L CB -0.520 41.612 42.059 0.121 0.000 1.046 737 L HN -0.141 nan 8.230 nan 0.000 0.485 738 V N 0.542 120.515 119.914 0.099 0.000 2.323 738 V HA -0.114 4.010 4.120 0.007 0.000 0.244 738 V C 2.618 178.738 176.094 0.043 0.000 1.041 738 V CA 1.991 64.332 62.300 0.068 0.000 1.025 738 V CB -1.250 30.599 31.823 0.043 0.000 0.656 738 V HN 0.558 nan 8.190 nan 0.000 0.451 739 G N -0.267 108.548 108.800 0.025 0.000 2.446 739 G HA2 -0.249 3.716 3.960 0.007 0.000 0.217 739 G HA3 -0.249 3.716 3.960 0.007 0.000 0.217 739 G C 1.847 176.720 174.900 -0.045 0.000 1.168 739 G CA 1.247 46.342 45.100 -0.008 0.000 0.771 739 G HN 0.501 nan 8.290 nan 0.000 0.551 740 S N 1.055 116.712 115.700 -0.071 0.000 2.383 740 S HA -0.039 4.435 4.470 0.007 0.000 0.229 740 S C 2.745 177.220 174.600 -0.208 0.000 1.030 740 S CA 1.237 59.301 58.200 -0.227 0.000 1.002 740 S CB -0.350 62.583 63.200 -0.445 0.000 0.829 740 S HN 0.604 nan 8.310 nan 0.000 0.467 741 A N 1.547 124.353 122.820 -0.024 0.000 1.930 741 A HA -0.028 4.296 4.320 0.007 0.000 0.217 741 A C 2.026 179.610 177.584 -0.001 0.000 1.175 741 A CA 1.259 53.328 52.037 0.053 0.000 0.627 741 A CB -0.442 18.645 19.000 0.145 0.000 0.815 741 A HN 0.362 nan 8.150 nan 0.000 0.443 742 M N -0.363 119.231 119.600 -0.011 0.000 2.296 742 M HA 0.031 4.515 4.480 0.007 0.000 0.265 742 M C 2.222 178.499 176.300 -0.038 0.000 1.064 742 M CA 1.142 56.432 55.300 -0.017 0.000 1.109 742 M CB -1.483 31.110 32.600 -0.012 0.000 1.396 742 M HN 0.461 nan 8.290 nan 0.000 0.430 743 A N -0.371 122.409 122.820 -0.066 0.000 2.167 743 A HA 0.379 4.703 4.320 0.007 0.000 0.214 743 A C 1.524 179.053 177.584 -0.091 0.000 1.151 743 A CA 0.889 52.877 52.037 -0.082 0.000 0.735 743 A CB -0.787 18.148 19.000 -0.110 0.000 0.802 743 A HN 0.628 nan 8.150 nan 0.000 0.467 744 G N -0.319 108.428 108.800 -0.089 0.000 2.289 744 G HA2 -0.140 3.824 3.960 0.007 0.000 0.280 744 G HA3 -0.140 3.824 3.960 0.007 0.000 0.280 744 G C 0.102 174.920 174.900 -0.137 0.000 1.089 744 G CA 0.493 45.544 45.100 -0.082 0.000 0.939 744 G HN 1.042 nan 8.290 nan 0.000 0.499 745 S N -0.244 115.318 115.700 -0.230 0.000 2.480 745 S HA 0.725 5.199 4.470 0.007 0.000 0.286 745 S C 0.528 174.908 174.600 -0.366 0.000 1.180 745 S CA -0.879 57.100 58.200 -0.370 0.000 1.075 745 S CB 0.372 63.210 63.200 -0.603 0.000 0.996 745 S HN 0.389 nan 8.310 nan 0.000 0.487 746 I N 4.548 124.930 120.570 -0.314 0.000 2.328 746 I HA 0.348 4.522 4.170 0.007 0.000 0.287 746 I C 1.341 177.112 176.117 -0.577 0.000 1.012 746 I CA 0.121 61.229 61.300 -0.321 0.000 1.195 746 I CB 0.263 38.150 38.000 -0.189 0.000 1.350 746 I HN 1.031 nan 8.210 nan 0.000 0.464 747 G N 4.858 113.061 108.800 -0.994 0.000 2.148 747 G HA2 -0.225 3.739 3.960 0.007 0.000 0.254 747 G HA3 -0.225 3.739 3.960 0.007 0.000 0.254 747 G C 0.757 175.224 174.900 -0.721 0.000 0.981 747 G CA 0.196 44.367 45.100 -1.548 0.000 0.670 747 G HN 0.943 nan 8.290 nan 0.000 0.528 748 G N -0.512 107.931 108.800 -0.596 0.000 4.433 748 G HA2 0.479 4.443 3.960 0.007 0.000 0.304 748 G HA3 0.479 4.443 3.960 0.007 0.000 0.304 748 G C 0.078 174.721 174.900 -0.427 0.000 1.254 748 G CA -0.505 44.345 45.100 -0.416 0.000 0.999 748 G HN 0.378 nan 8.290 nan 0.000 0.576 749 Y N 1.841 122.033 120.300 -0.180 0.000 2.903 749 Y HA 0.261 4.815 4.550 0.006 0.000 0.387 749 Y C 0.729 176.616 175.900 -0.021 0.000 1.189 749 Y CA -0.899 57.158 58.100 -0.072 0.000 1.856 749 Y CB -0.482 37.964 38.460 -0.023 0.000 1.917 749 Y HN 0.559 nan 8.280 nan 0.000 0.448 750 N N -1.849 116.872 118.700 0.035 0.000 2.934 750 N HA 0.671 5.415 4.740 0.007 0.000 0.253 750 N C 0.059 175.581 175.510 0.021 0.000 1.466 750 N CA -0.507 52.566 53.050 0.039 0.000 0.858 750 N CB 0.715 39.220 38.487 0.030 0.000 1.459 750 N HN -0.036 nan 8.380 nan 0.000 0.532 751 A N -0.301 122.552 122.820 0.056 0.000 1.859 751 A HA 0.118 4.442 4.320 0.007 0.000 0.212 751 A C 0.656 178.336 177.584 0.160 0.000 1.238 751 A CA 1.687 53.783 52.037 0.097 0.000 0.613 751 A CB -0.958 18.132 19.000 0.150 0.000 0.904 751 A HN 1.021 nan 8.150 nan 0.000 0.457 752 H N -4.767 114.282 119.070 -0.036 0.000 3.229 752 H HA 0.640 5.200 4.556 0.007 0.000 0.211 752 H C 0.412 175.714 175.328 -0.044 0.000 1.364 752 H CA 0.120 56.143 56.048 -0.043 0.000 1.270 752 H CB -0.176 29.563 29.762 -0.039 0.000 2.309 752 H HN 0.243 nan 8.280 nan 0.000 0.520 753 A N 0.992 123.706 122.820 -0.176 0.000 2.067 753 A HA 0.094 4.418 4.320 0.007 0.000 0.219 753 A C 2.427 179.909 177.584 -0.170 0.000 1.158 753 A CA 1.361 53.278 52.037 -0.200 0.000 0.661 753 A CB -0.623 18.311 19.000 -0.110 0.000 0.801 753 A HN 0.755 nan 8.150 nan 0.000 0.452 754 A N 0.216 122.964 122.820 -0.119 0.000 2.015 754 A HA -0.141 4.183 4.320 0.007 0.000 0.219 754 A C 1.898 179.423 177.584 -0.098 0.000 1.163 754 A CA 1.529 53.498 52.037 -0.113 0.000 0.646 754 A CB -0.492 18.462 19.000 -0.077 0.000 0.806 754 A HN 0.514 nan 8.150 nan 0.000 0.448 755 N N 0.050 118.714 118.700 -0.059 0.000 2.084 755 N HA -0.120 4.624 4.740 0.007 0.000 0.190 755 N C 1.426 176.899 175.510 -0.063 0.000 1.030 755 N CA 1.557 54.601 53.050 -0.010 0.000 0.849 755 N CB -0.366 38.216 38.487 0.158 0.000 1.012 755 N HN 0.431 nan 8.380 nan 0.000 0.423 756 I N 0.079 120.567 120.570 -0.137 0.000 2.333 756 I HA -0.107 4.067 4.170 0.007 0.000 0.246 756 I C 2.187 178.242 176.117 -0.104 0.000 1.106 756 I CA 0.423 61.654 61.300 -0.114 0.000 1.411 756 I CB -0.430 37.475 38.000 -0.157 0.000 1.082 756 I HN -0.134 nan 8.210 nan 0.000 0.420 757 V N 0.271 120.080 119.914 -0.175 0.000 2.261 757 V HA -0.323 3.801 4.120 0.007 0.000 0.246 757 V C 2.480 178.365 176.094 -0.349 0.000 1.047 757 V CA 2.563 64.673 62.300 -0.317 0.000 1.015 757 V CB -1.084 30.468 31.823 -0.452 0.000 0.642 757 V HN 0.445 nan 8.190 nan 0.000 0.446 758 T N 0.299 114.708 114.554 -0.241 0.000 2.720 758 T HA -0.177 4.178 4.350 0.007 0.000 0.268 758 T C 2.003 176.704 174.700 0.001 0.000 1.037 758 T CA 1.648 63.676 62.100 -0.120 0.000 1.144 758 T CB -0.435 68.387 68.868 -0.077 0.000 0.864 758 T HN 0.575 nan 8.240 nan 0.000 0.444 759 A N 0.903 123.722 122.820 -0.000 0.000 1.898 759 A HA 0.044 4.368 4.320 0.007 0.000 0.216 759 A C 2.283 179.907 177.584 0.066 0.000 1.181 759 A CA 1.047 53.102 52.037 0.031 0.000 0.620 759 A CB -0.656 18.355 19.000 0.018 0.000 0.819 759 A HN 0.514 nan 8.150 nan 0.000 0.442 760 I N -1.997 118.627 120.570 0.090 0.000 2.252 760 I HA -0.222 3.952 4.170 0.007 0.000 0.245 760 I C 2.342 178.576 176.117 0.195 0.000 1.102 760 I CA 1.125 62.501 61.300 0.127 0.000 1.385 760 I CB -0.421 37.661 38.000 0.137 0.000 1.064 760 I HN 0.317 nan 8.210 nan 0.000 0.414 761 Y N 0.940 121.233 120.300 -0.011 0.000 2.165 761 Y HA -0.228 4.326 4.550 0.006 0.000 0.286 761 Y C 2.427 178.327 175.900 0.001 0.000 1.155 761 Y CA 1.317 59.413 58.100 -0.006 0.000 1.164 761 Y CB -0.699 37.758 38.460 -0.005 0.000 0.978 761 Y HN 0.105 nan 8.280 nan 0.000 0.513 762 I N -0.850 119.820 120.570 0.167 0.000 2.315 762 I HA -0.275 3.899 4.170 0.007 0.000 0.248 762 I C 2.514 178.668 176.117 0.061 0.000 1.117 762 I CA 1.112 62.468 61.300 0.093 0.000 1.404 762 I CB -0.581 37.464 38.000 0.074 0.000 1.071 762 I HN 0.120 nan 8.210 nan 0.000 0.419 763 A N -0.481 122.375 122.820 0.059 0.000 1.972 763 A HA -0.187 4.137 4.320 0.007 0.000 0.219 763 A C 1.930 179.527 177.584 0.021 0.000 1.169 763 A CA 1.456 53.516 52.037 0.038 0.000 0.635 763 A CB -0.770 18.253 19.000 0.039 0.000 0.810 763 A HN 0.585 nan 8.150 nan 0.000 0.446 764 C N -1.037 118.269 119.300 0.011 0.000 2.760 764 C HA 0.541 5.005 4.460 0.007 0.000 0.293 764 C C 1.672 176.634 174.990 -0.048 0.000 1.383 764 C CA -0.387 58.617 59.018 -0.024 0.000 1.771 764 C CB -1.007 26.706 27.740 -0.045 0.000 2.353 764 C HN 1.042 nan 8.230 nan 0.000 0.578 765 G N 1.559 110.346 108.800 -0.023 0.000 2.203 765 G HA2 -0.206 3.758 3.960 0.007 0.000 0.263 765 G HA3 -0.206 3.758 3.960 0.007 0.000 0.263 765 G C 0.040 174.906 174.900 -0.057 0.000 1.012 765 G CA 0.194 45.280 45.100 -0.023 0.000 0.749 765 G HN 0.550 nan 8.290 nan 0.000 0.512 766 Q N 0.115 119.851 119.800 -0.107 0.000 2.382 766 Q HA 0.300 4.644 4.340 0.007 0.000 0.229 766 Q C 0.110 176.086 176.000 -0.040 0.000 1.006 766 Q CA -0.538 55.147 55.803 -0.196 0.000 0.916 766 Q CB 0.592 28.963 28.738 -0.611 0.000 1.235 766 Q HN 0.334 nan 8.270 nan 0.000 0.512 767 D N 0.358 120.751 120.400 -0.012 0.000 2.342 767 D HA 0.158 4.802 4.640 0.007 0.000 0.260 767 D C 0.394 176.808 176.300 0.190 0.000 1.278 767 D CA 0.047 54.092 54.000 0.075 0.000 0.910 767 D CB 0.794 41.630 40.800 0.061 0.000 1.079 767 D HN 0.535 nan 8.370 nan 0.000 0.496 768 A N 3.928 126.846 122.820 0.164 0.000 2.015 768 A HA -0.022 4.302 4.320 0.007 0.000 0.219 768 A C 2.056 179.702 177.584 0.105 0.000 1.163 768 A CA 1.423 53.564 52.037 0.174 0.000 0.646 768 A CB -0.209 18.857 19.000 0.110 0.000 0.806 768 A HN 0.609 nan 8.150 nan 0.000 0.448 769 A N -0.723 122.148 122.820 0.085 0.000 2.067 769 A HA -0.146 4.178 4.320 0.007 0.000 0.219 769 A C 1.945 179.563 177.584 0.058 0.000 1.158 769 A CA 1.286 53.356 52.037 0.055 0.000 0.661 769 A CB -0.415 18.614 19.000 0.049 0.000 0.801 769 A HN 0.637 nan 8.150 nan 0.000 0.452 770 Q N -0.627 119.235 119.800 0.103 0.000 2.488 770 Q HA -0.124 4.221 4.340 0.007 0.000 0.211 770 Q C 1.532 177.569 176.000 0.061 0.000 0.967 770 Q CA 0.590 56.460 55.803 0.111 0.000 0.926 770 Q CB -0.229 28.614 28.738 0.175 0.000 0.992 770 Q HN 0.733 nan 8.270 nan 0.000 0.506 771 N N 0.492 119.179 118.700 -0.021 0.000 2.247 771 N HA -0.175 4.569 4.740 0.007 0.000 0.189 771 N C 1.416 176.873 175.510 -0.089 0.000 1.009 771 N CA 1.006 53.962 53.050 -0.157 0.000 0.872 771 N CB -0.084 38.307 38.487 -0.160 0.000 0.980 771 N HN 0.023 nan 8.380 nan 0.000 0.436 772 V N -0.555 119.338 119.914 -0.036 0.000 2.287 772 V HA -0.174 3.950 4.120 0.007 0.000 0.248 772 V C 2.202 178.282 176.094 -0.023 0.000 1.053 772 V CA 2.168 64.451 62.300 -0.029 0.000 1.027 772 V CB -1.049 30.768 31.823 -0.010 0.000 0.646 772 V HN 0.575 nan 8.190 nan 0.000 0.447 773 G N -1.931 106.870 108.800 0.002 0.000 2.595 773 G HA2 -0.081 3.883 3.960 0.007 0.000 0.213 773 G HA3 -0.081 3.883 3.960 0.007 0.000 0.213 773 G C 1.668 176.587 174.900 0.031 0.000 1.141 773 G CA 0.731 45.845 45.100 0.024 0.000 0.806 773 G HN 0.488 nan 8.290 nan 0.000 0.530 774 S N 0.958 116.661 115.700 0.005 0.000 2.489 774 S HA -0.000 4.474 4.470 0.007 0.000 0.228 774 S C 2.400 176.965 174.600 -0.059 0.000 0.995 774 S CA 0.758 58.956 58.200 -0.004 0.000 0.934 774 S CB 0.071 63.262 63.200 -0.015 0.000 0.771 774 S HN 0.298 nan 8.310 nan 0.000 0.522 775 S N 1.928 117.579 115.700 -0.080 0.000 2.527 775 S HA 0.109 4.583 4.470 0.007 0.000 0.222 775 S C 0.478 175.066 174.600 -0.020 0.000 0.985 775 S CA -0.137 58.013 58.200 -0.083 0.000 0.921 775 S CB -0.223 62.916 63.200 -0.102 0.000 0.772 775 S HN 0.438 nan 8.310 nan 0.000 0.529 776 N N 1.821 120.541 118.700 0.033 0.000 2.223 776 N HA 0.012 4.756 4.740 0.007 0.000 0.271 776 N C -0.607 175.036 175.510 0.220 0.000 1.315 776 N CA 0.449 53.573 53.050 0.124 0.000 0.835 776 N CB 0.046 38.709 38.487 0.293 0.000 1.066 776 N HN 0.287 nan 8.380 nan 0.000 0.486 777 C N 3.891 123.317 119.300 0.210 0.000 3.113 777 C HA 0.548 5.012 4.460 0.007 0.000 0.376 777 C C -0.764 174.400 174.990 0.289 0.000 1.077 777 C CA -1.024 58.140 59.018 0.243 0.000 1.253 777 C CB 0.469 28.264 27.740 0.092 0.000 1.637 777 C HN 0.743 nan 8.230 nan 0.000 0.535 778 I N 5.015 125.808 120.570 0.373 0.000 2.355 778 I HA 0.484 4.658 4.170 0.007 0.000 0.288 778 I C 0.060 176.271 176.117 0.157 0.000 0.999 778 I CA 0.496 61.978 61.300 0.305 0.000 1.163 778 I CB 1.540 39.758 38.000 0.364 0.000 1.316 778 I HN 0.745 nan 8.210 nan 0.000 0.454 779 T N 8.334 122.960 114.554 0.119 0.000 2.767 779 T HA 0.529 4.883 4.350 0.007 0.000 0.288 779 T C -0.359 174.377 174.700 0.060 0.000 0.963 779 T CA -0.292 61.844 62.100 0.061 0.000 1.019 779 T CB 0.560 69.454 68.868 0.044 0.000 0.923 779 T HN 0.356 nan 8.240 nan 0.000 0.468 780 L N 4.275 125.519 121.223 0.035 0.000 2.362 780 L HA 0.615 4.960 4.340 0.007 0.000 0.275 780 L C -0.426 176.468 176.870 0.039 0.000 0.998 780 L CA -0.708 54.164 54.840 0.055 0.000 0.820 780 L CB 1.865 43.975 42.059 0.086 0.000 1.270 780 L HN 0.454 nan 8.230 nan 0.000 0.415 781 M N 3.907 123.544 119.600 0.062 0.000 2.259 781 M HA 0.440 4.924 4.480 0.007 0.000 0.304 781 M C -0.802 175.564 176.300 0.110 0.000 1.019 781 M CA -0.425 54.915 55.300 0.067 0.000 0.922 781 M CB 2.516 35.137 32.600 0.036 0.000 1.600 781 M HN 0.599 nan 8.290 nan 0.000 0.433 782 E N 1.810 122.113 120.200 0.171 0.000 2.446 782 E HA 0.847 5.201 4.350 0.007 0.000 0.276 782 E C -1.272 175.404 176.600 0.127 0.000 0.969 782 E CA -1.293 55.187 56.400 0.132 0.000 0.800 782 E CB 1.509 31.279 29.700 0.116 0.000 1.341 782 E HN 0.629 nan 8.360 nan 0.000 0.460 783 A N 0.767 123.630 122.820 0.073 0.000 2.406 783 A HA 0.522 4.846 4.320 0.007 0.000 0.243 783 A C -0.070 177.544 177.584 0.050 0.000 1.082 783 A CA 0.091 52.162 52.037 0.057 0.000 0.786 783 A CB 0.803 19.822 19.000 0.032 0.000 1.029 783 A HN 0.430 nan 8.150 nan 0.000 0.495 784 S N -0.850 114.878 115.700 0.047 0.000 2.550 784 S HA 0.687 5.161 4.470 0.007 0.000 0.270 784 S C -0.000 174.614 174.600 0.023 0.000 1.145 784 S CA 0.822 59.040 58.200 0.031 0.000 0.852 784 S CB 0.935 64.179 63.200 0.072 0.000 1.119 784 S HN 2.801 nan 8.310 nan 0.000 0.465 785 G N 4.087 112.892 108.800 0.008 0.000 2.642 785 G HA2 -0.162 3.802 3.960 0.007 0.000 0.231 785 G HA3 -0.162 3.802 3.960 0.007 0.000 0.231 785 G C -1.895 173.008 174.900 0.005 0.000 1.338 785 G CA -0.027 45.078 45.100 0.008 0.000 0.883 785 G HN 0.628 nan 8.290 nan 0.000 0.570 786 P HA -0.076 nan 4.420 nan 0.000 0.210 786 P C 1.970 179.273 177.300 0.005 0.000 1.191 786 P CA 3.316 66.418 63.100 0.004 0.000 0.917 786 P CB -0.746 30.956 31.700 0.004 0.000 0.778 787 T N -3.233 111.326 114.554 0.008 0.000 3.098 787 T HA -0.060 4.294 4.350 0.007 0.000 0.266 787 T C 0.739 175.445 174.700 0.010 0.000 1.145 787 T CA 0.601 62.706 62.100 0.008 0.000 1.092 787 T CB -1.379 67.495 68.868 0.010 0.000 0.908 787 T HN 0.280 nan 8.240 nan 0.000 0.526 788 N N 0.813 119.519 118.700 0.011 0.000 2.758 788 N HA -0.173 4.571 4.740 0.007 0.000 0.248 788 N C 0.282 175.804 175.510 0.021 0.000 1.076 788 N CA 0.642 53.701 53.050 0.015 0.000 0.696 788 N CB -0.632 37.862 38.487 0.011 0.000 0.979 788 N HN 0.622 nan 8.380 nan 0.000 0.550 789 E N -0.427 119.787 120.200 0.022 0.000 2.490 789 E HA 0.031 4.385 4.350 0.007 0.000 0.209 789 E C -0.657 175.960 176.600 0.029 0.000 0.971 789 E CA -0.114 56.299 56.400 0.023 0.000 0.988 789 E CB 0.442 30.153 29.700 0.018 0.000 1.029 789 E HN 0.287 nan 8.360 nan 0.000 0.496 790 D N 1.235 121.656 120.400 0.035 0.000 2.304 790 D HA 0.104 4.748 4.640 0.007 0.000 0.250 790 D C -0.385 175.952 176.300 0.062 0.000 1.107 790 D CA -0.292 53.734 54.000 0.044 0.000 0.885 790 D CB 1.528 42.356 40.800 0.047 0.000 1.192 790 D HN -0.021 nan 8.370 nan 0.000 0.436 791 L N 3.940 125.198 121.223 0.059 0.000 2.283 791 L HA 0.181 4.525 4.340 0.007 0.000 0.287 791 L C -1.008 175.920 176.870 0.097 0.000 1.073 791 L CA -0.522 54.358 54.840 0.066 0.000 0.822 791 L CB 0.033 42.111 42.059 0.032 0.000 1.186 791 L HN 0.236 nan 8.230 nan 0.000 0.436 792 Y N 6.227 126.532 120.300 0.009 0.000 2.319 792 Y HA 0.541 5.095 4.550 0.007 0.000 0.328 792 Y C -0.504 175.403 175.900 0.011 0.000 1.133 792 Y CA -0.396 57.709 58.100 0.008 0.000 1.265 792 Y CB 0.856 39.319 38.460 0.006 0.000 1.218 792 Y HN 0.638 nan 8.280 nan 0.000 0.508 793 I N 5.784 125.897 120.570 -0.762 0.000 2.644 793 I HA 0.466 4.640 4.170 0.007 0.000 0.291 793 I C -1.621 174.082 176.117 -0.689 0.000 1.180 793 I CA -0.249 60.731 61.300 -0.532 0.000 1.040 793 I CB 1.456 39.317 38.000 -0.233 0.000 1.255 793 I HN 0.744 nan 8.210 nan 0.000 0.422 794 S N 5.811 121.255 115.700 -0.427 0.000 2.547 794 S HA 0.633 5.107 4.470 0.007 0.000 0.281 794 S C -1.137 173.410 174.600 -0.088 0.000 1.118 794 S CA -0.671 57.387 58.200 -0.236 0.000 0.947 794 S CB 1.370 64.495 63.200 -0.124 0.000 1.053 794 S HN 0.648 nan 8.310 nan 0.000 0.482 795 C N 2.801 122.067 119.300 -0.058 0.000 2.322 795 C HA 0.800 5.264 4.460 0.007 0.000 0.324 795 C C 0.283 175.275 174.990 0.002 0.000 1.284 795 C CA -0.352 58.659 59.018 -0.012 0.000 1.606 795 C CB 0.656 28.383 27.740 -0.021 0.000 2.251 795 C HN 0.948 nan 8.230 nan 0.000 0.502 796 T N 5.089 119.662 114.554 0.031 0.000 2.779 796 T HA 0.531 4.885 4.350 0.007 0.000 0.280 796 T C -0.321 174.408 174.700 0.048 0.000 0.987 796 T CA -0.218 61.888 62.100 0.009 0.000 0.966 796 T CB 0.744 69.595 68.868 -0.029 0.000 0.933 796 T HN 0.566 nan 8.240 nan 0.000 0.442 797 M N 4.572 124.186 119.600 0.024 0.000 1.987 797 M HA 0.273 4.757 4.480 0.007 0.000 0.298 797 M C -2.132 174.182 176.300 0.024 0.000 0.892 797 M CA -2.075 53.266 55.300 0.070 0.000 0.885 797 M CB 2.234 34.865 32.600 0.052 0.000 1.469 797 M HN 0.227 nan 8.290 nan 0.000 0.389 798 P HA -0.080 nan 4.420 nan 0.000 0.225 798 P C 0.230 177.527 177.300 -0.004 0.000 1.148 798 P CA 1.025 64.081 63.100 -0.074 0.000 0.779 798 P CB 0.231 31.815 31.700 -0.194 0.000 0.780 799 S N -1.780 113.954 115.700 0.056 0.000 2.399 799 S HA 0.342 4.816 4.470 0.007 0.000 0.198 799 S C -0.143 174.500 174.600 0.072 0.000 1.294 799 S CA -0.646 57.590 58.200 0.060 0.000 1.237 799 S CB -1.143 62.106 63.200 0.082 0.000 1.286 799 S HN -0.093 nan 8.310 nan 0.000 0.404 800 I N 2.328 122.939 120.570 0.068 0.000 2.421 800 I HA 0.166 4.340 4.170 0.007 0.000 0.291 800 I C 0.098 176.280 176.117 0.108 0.000 1.089 800 I CA 0.111 61.475 61.300 0.107 0.000 1.354 800 I CB 0.374 38.427 38.000 0.089 0.000 1.413 800 I HN 0.392 nan 8.210 nan 0.000 0.513 801 E N 7.517 127.811 120.200 0.157 0.000 2.014 801 E HA 0.594 4.948 4.350 0.007 0.000 0.275 801 E C -0.662 175.970 176.600 0.055 0.000 0.997 801 E CA -0.136 56.327 56.400 0.104 0.000 0.804 801 E CB 1.525 31.293 29.700 0.113 0.000 1.090 801 E HN 0.479 nan 8.360 nan 0.000 0.401 802 I N 1.400 121.951 120.570 -0.032 0.000 3.102 802 I HA 0.739 4.913 4.170 0.007 0.000 0.310 802 I C -1.029 175.017 176.117 -0.118 0.000 1.246 802 I CA -0.562 60.647 61.300 -0.151 0.000 0.979 802 I CB 2.235 40.147 38.000 -0.147 0.000 1.267 802 I HN 0.551 nan 8.210 nan 0.000 0.451 803 G N 0.773 109.484 108.800 -0.148 0.000 2.691 803 G HA2 0.382 4.346 3.960 0.007 0.000 0.298 803 G HA3 0.382 4.346 3.960 0.007 0.000 0.298 803 G C -0.435 174.400 174.900 -0.109 0.000 1.471 803 G CA 0.206 45.239 45.100 -0.110 0.000 0.912 803 G HN 0.637 nan 8.290 nan 0.000 0.553 804 T N -1.846 112.655 114.554 -0.088 0.000 3.134 804 T HA 0.480 4.834 4.350 0.007 0.000 0.260 804 T C 0.116 174.785 174.700 -0.052 0.000 1.027 804 T CA -0.115 61.943 62.100 -0.070 0.000 0.913 804 T CB 0.208 69.041 68.868 -0.059 0.000 1.046 804 T HN 0.625 nan 8.240 nan 0.000 0.553 805 V N 0.654 120.537 119.914 -0.051 0.000 2.760 805 V HA 0.820 4.944 4.120 0.007 0.000 0.309 805 V C 0.656 176.736 176.094 -0.023 0.000 1.077 805 V CA 0.006 62.288 62.300 -0.029 0.000 0.910 805 V CB 0.958 32.771 31.823 -0.017 0.000 1.008 805 V HN 0.864 nan 8.190 nan 0.000 0.424 806 G N 2.690 111.482 108.800 -0.012 0.000 2.712 806 G HA2 0.437 4.401 3.960 0.007 0.000 0.683 806 G HA3 0.437 4.401 3.960 0.007 0.000 0.683 806 G C 0.518 175.411 174.900 -0.011 0.000 1.320 806 G CA -0.128 44.969 45.100 -0.006 0.000 0.847 806 G HN 2.347 nan 8.290 nan 0.000 0.553 807 G N -0.538 108.261 108.800 -0.002 0.000 2.611 807 G HA2 0.143 4.107 3.960 0.007 0.000 0.301 807 G HA3 0.143 4.107 3.960 0.007 0.000 0.301 807 G C 1.920 176.821 174.900 0.002 0.000 1.233 807 G CA 2.128 47.228 45.100 0.001 0.000 0.993 807 G HN 2.523 nan 8.290 nan 0.000 0.553 808 G N -0.561 108.238 108.800 -0.002 0.000 2.650 808 G HA2 0.233 4.198 3.960 0.007 0.000 0.214 808 G HA3 0.233 4.198 3.960 0.007 0.000 0.214 808 G C 1.804 176.699 174.900 -0.008 0.000 1.136 808 G CA 2.099 47.202 45.100 0.004 0.000 0.789 808 G HN 1.859 nan 8.290 nan 0.000 0.536 809 T N -1.451 113.089 114.554 -0.022 0.000 3.113 809 T HA -0.024 4.330 4.350 0.007 0.000 0.263 809 T C 1.837 176.524 174.700 -0.021 0.000 1.143 809 T CA 0.792 62.876 62.100 -0.028 0.000 1.090 809 T CB -0.218 68.626 68.868 -0.040 0.000 0.922 809 T HN 0.125 nan 8.240 nan 0.000 0.521 810 N N 1.141 119.832 118.700 -0.016 0.000 2.457 810 N HA 0.165 4.909 4.740 0.007 0.000 0.180 810 N C 0.455 175.949 175.510 -0.027 0.000 1.050 810 N CA 0.259 53.298 53.050 -0.017 0.000 0.906 810 N CB -0.163 38.318 38.487 -0.010 0.000 0.968 810 N HN 0.505 nan 8.380 nan 0.000 0.445 811 L N 0.835 122.044 121.223 -0.024 0.000 2.395 811 L HA 0.203 4.547 4.340 0.007 0.000 0.269 811 L C 1.729 178.570 176.870 -0.048 0.000 1.133 811 L CA -0.396 54.422 54.840 -0.038 0.000 0.812 811 L CB 1.106 43.164 42.059 -0.001 0.000 1.125 811 L HN -0.104 nan 8.230 nan 0.000 0.452 812 L N 2.033 123.207 121.223 -0.082 0.000 2.072 812 L HA -0.047 4.297 4.340 0.007 0.000 0.205 812 L C -0.440 176.397 176.870 -0.055 0.000 1.079 812 L CA 1.012 55.807 54.840 -0.076 0.000 0.752 812 L CB -1.304 40.690 42.059 -0.108 0.000 0.906 812 L HN 0.573 nan 8.230 nan 0.000 0.436 813 P HA -0.192 nan 4.420 nan 0.000 0.215 813 P C 1.276 178.569 177.300 -0.012 0.000 1.157 813 P CA 1.170 64.254 63.100 -0.025 0.000 0.868 813 P CB -0.100 31.596 31.700 -0.006 0.000 0.788 814 Q N -0.452 119.345 119.800 -0.006 0.000 2.435 814 Q HA -0.086 4.258 4.340 0.007 0.000 0.207 814 Q C 1.871 177.863 176.000 -0.013 0.000 0.956 814 Q CA 1.038 56.838 55.803 -0.005 0.000 0.917 814 Q CB -0.842 27.896 28.738 -0.000 0.000 0.997 814 Q HN 0.442 nan 8.270 nan 0.000 0.497 815 Q N 0.549 120.338 119.800 -0.019 0.000 2.230 815 Q HA 0.019 4.364 4.340 0.007 0.000 0.202 815 Q C 2.030 178.022 176.000 -0.014 0.000 0.963 815 Q CA 1.154 56.945 55.803 -0.019 0.000 0.866 815 Q CB -0.033 28.690 28.738 -0.025 0.000 0.931 815 Q HN 0.526 nan 8.270 nan 0.000 0.452 816 A N 0.060 122.872 122.820 -0.014 0.000 1.898 816 A HA -0.185 4.139 4.320 0.007 0.000 0.216 816 A C 2.260 179.845 177.584 0.001 0.000 1.181 816 A CA 1.207 53.239 52.037 -0.008 0.000 0.620 816 A CB -0.827 18.166 19.000 -0.011 0.000 0.819 816 A HN 0.472 nan 8.150 nan 0.000 0.442 817 C N -0.835 118.466 119.300 0.003 0.000 2.446 817 C HA 0.001 4.465 4.460 0.007 0.000 0.277 817 C C 2.616 177.613 174.990 0.012 0.000 1.275 817 C CA 0.874 59.899 59.018 0.011 0.000 1.727 817 C CB -1.495 26.252 27.740 0.011 0.000 2.010 817 C HN 0.624 nan 8.230 nan 0.000 0.486 818 L N 0.227 121.451 121.223 0.001 0.000 2.079 818 L HA -0.236 4.108 4.340 0.007 0.000 0.210 818 L C 2.759 179.637 176.870 0.014 0.000 1.081 818 L CA 1.518 56.357 54.840 -0.001 0.000 0.752 818 L CB -0.650 41.400 42.059 -0.015 0.000 0.896 818 L HN 0.469 nan 8.230 nan 0.000 0.433 819 Q N -0.808 118.999 119.800 0.012 0.000 2.172 819 Q HA -0.152 4.192 4.340 0.007 0.000 0.200 819 Q C 2.360 178.378 176.000 0.030 0.000 0.964 819 Q CA 1.116 56.929 55.803 0.017 0.000 0.855 819 Q CB -0.023 28.718 28.738 0.006 0.000 0.918 819 Q HN 0.541 nan 8.270 nan 0.000 0.444 820 M N 0.247 119.867 119.600 0.033 0.000 2.082 820 M HA -0.237 4.247 4.480 0.007 0.000 0.258 820 M C 1.912 178.263 176.300 0.086 0.000 1.069 820 M CA 1.603 56.931 55.300 0.047 0.000 1.102 820 M CB -0.382 32.246 32.600 0.047 0.000 1.336 820 M HN 0.234 nan 8.290 nan 0.000 0.404 821 L N -0.866 120.423 121.223 0.110 0.000 2.478 821 L HA 0.088 4.432 4.340 0.007 0.000 0.223 821 L C 1.434 178.426 176.870 0.204 0.000 1.140 821 L CA 0.435 55.400 54.840 0.208 0.000 0.842 821 L CB -0.721 41.409 42.059 0.119 0.000 0.953 821 L HN 0.672 nan 8.230 nan 0.000 0.452 822 G N 0.490 109.353 108.800 0.105 0.000 2.143 822 G HA2 -0.266 3.698 3.960 0.007 0.000 0.248 822 G HA3 -0.266 3.698 3.960 0.007 0.000 0.248 822 G C 0.659 175.598 174.900 0.065 0.000 0.991 822 G CA 0.402 45.548 45.100 0.077 0.000 0.689 822 G HN 0.355 nan 8.290 nan 0.000 0.522 823 V N -2.809 117.135 119.914 0.050 0.000 3.427 823 V HA 0.479 4.603 4.120 0.007 0.000 0.305 823 V C 0.840 176.934 176.094 -0.000 0.000 1.412 823 V CA 0.545 62.858 62.300 0.021 0.000 1.086 823 V CB 0.793 32.618 31.823 0.004 0.000 0.964 823 V HN 0.414 nan 8.190 nan 0.000 0.439 824 Q N 1.992 121.794 119.800 0.003 0.000 2.330 824 Q HA 0.414 4.758 4.340 0.007 0.000 0.279 824 Q C 0.840 176.835 176.000 -0.008 0.000 1.024 824 Q CA 1.814 57.613 55.803 -0.007 0.000 0.900 824 Q CB 0.839 29.574 28.738 -0.004 0.000 1.221 824 Q HN 1.090 nan 8.270 nan 0.000 0.396 825 G N 2.473 111.264 108.800 -0.014 0.000 2.697 825 G HA2 -0.189 3.775 3.960 0.007 0.000 0.240 825 G HA3 -0.189 3.775 3.960 0.007 0.000 0.240 825 G C -0.539 174.354 174.900 -0.011 0.000 1.346 825 G CA -0.178 44.917 45.100 -0.010 0.000 0.887 825 G HN 1.041 nan 8.290 nan 0.000 0.569 826 A N -1.358 121.463 122.820 0.001 0.000 2.304 826 A HA 0.592 4.916 4.320 0.007 0.000 0.271 826 A C 0.641 178.232 177.584 0.011 0.000 1.091 826 A CA 0.700 52.739 52.037 0.004 0.000 0.812 826 A CB 1.049 20.073 19.000 0.041 0.000 1.056 826 A HN 2.308 nan 8.150 nan 0.000 0.489 827 C N 2.753 122.057 119.300 0.008 0.000 2.281 827 C HA 0.525 4.989 4.460 0.007 0.000 0.323 827 C C 1.251 176.265 174.990 0.039 0.000 1.270 827 C CA -0.848 58.180 59.018 0.017 0.000 1.559 827 C CB -0.115 27.627 27.740 0.004 0.000 2.239 827 C HN 0.902 nan 8.230 nan 0.000 0.488 828 K N 2.567 122.993 120.400 0.044 0.000 2.021 828 K HA -0.038 4.286 4.320 0.007 0.000 0.205 828 K C 1.442 178.075 176.600 0.055 0.000 1.047 828 K CA 1.564 57.886 56.287 0.057 0.000 0.943 828 K CB -0.182 32.344 32.500 0.043 0.000 0.725 828 K HN 0.756 nan 8.250 nan 0.000 0.439 829 D N 0.839 121.263 120.400 0.039 0.000 2.144 829 D HA -0.136 4.508 4.640 0.007 0.000 0.199 829 D C 0.465 176.789 176.300 0.039 0.000 0.984 829 D CA 1.066 55.087 54.000 0.035 0.000 0.834 829 D CB 0.035 40.851 40.800 0.026 0.000 0.955 829 D HN 0.070 nan 8.370 nan 0.000 0.465 830 N N 0.073 118.795 118.700 0.037 0.000 2.725 830 N HA 0.177 4.921 4.740 0.007 0.000 0.248 830 N C -2.906 172.618 175.510 0.023 0.000 1.402 830 N CA -1.629 51.440 53.050 0.032 0.000 0.766 830 N CB 1.130 39.630 38.487 0.021 0.000 1.223 830 N HN -0.255 nan 8.380 nan 0.000 0.515 831 P HA 0.217 nan 4.420 nan 0.000 0.263 831 P C 0.855 178.110 177.300 -0.076 0.000 1.195 831 P CA 0.789 63.887 63.100 -0.003 0.000 0.762 831 P CB 0.675 32.446 31.700 0.119 0.000 0.799 832 G N 2.968 111.690 108.800 -0.130 0.000 2.259 832 G HA2 -0.257 3.707 3.960 0.007 0.000 0.217 832 G HA3 -0.257 3.707 3.960 0.007 0.000 0.217 832 G C 1.175 176.032 174.900 -0.071 0.000 1.001 832 G CA 0.354 45.381 45.100 -0.122 0.000 0.627 832 G HN 0.507 nan 8.290 nan 0.000 0.501 833 E N 1.397 121.571 120.200 -0.043 0.000 2.110 833 E HA -0.050 4.304 4.350 0.007 0.000 0.193 833 E C 2.201 178.787 176.600 -0.023 0.000 0.988 833 E CA 2.031 58.418 56.400 -0.022 0.000 0.804 833 E CB -0.301 29.397 29.700 -0.003 0.000 0.745 833 E HN 0.502 nan 8.360 nan 0.000 0.458 834 N N -0.046 118.636 118.700 -0.031 0.000 2.142 834 N HA -0.056 4.688 4.740 0.007 0.000 0.186 834 N C 1.482 176.963 175.510 -0.048 0.000 1.023 834 N CA 1.577 54.610 53.050 -0.029 0.000 0.852 834 N CB -0.575 37.896 38.487 -0.028 0.000 0.998 834 N HN 0.284 nan 8.380 nan 0.000 0.424 835 A N 0.869 123.649 122.820 -0.066 0.000 1.968 835 A HA -0.021 4.303 4.320 0.007 0.000 0.217 835 A C 2.199 179.743 177.584 -0.065 0.000 1.169 835 A CA 0.919 52.911 52.037 -0.075 0.000 0.638 835 A CB -0.230 18.717 19.000 -0.088 0.000 0.812 835 A HN 0.192 nan 8.150 nan 0.000 0.446 836 R N -1.207 119.260 120.500 -0.056 0.000 2.090 836 R HA -0.096 4.248 4.340 0.007 0.000 0.228 836 R C 2.418 178.686 176.300 -0.054 0.000 1.110 836 R CA 1.390 57.462 56.100 -0.047 0.000 0.973 836 R CB -0.202 30.076 30.300 -0.036 0.000 0.869 836 R HN 0.565 nan 8.270 nan 0.000 0.440 837 Q N 0.994 120.762 119.800 -0.053 0.000 2.079 837 Q HA -0.131 4.213 4.340 0.007 0.000 0.200 837 Q C 1.848 177.764 176.000 -0.139 0.000 0.974 837 Q CA 1.358 57.115 55.803 -0.076 0.000 0.840 837 Q CB -0.221 28.502 28.738 -0.025 0.000 0.898 837 Q HN 0.228 nan 8.270 nan 0.000 0.430 838 L N -0.016 121.142 121.223 -0.108 0.000 2.141 838 L HA 0.049 4.394 4.340 0.007 0.000 0.209 838 L C 1.995 178.808 176.870 -0.096 0.000 1.094 838 L CA 1.990 56.761 54.840 -0.116 0.000 0.763 838 L CB -0.926 41.078 42.059 -0.093 0.000 0.908 838 L HN 0.246 nan 8.230 nan 0.000 0.437 839 A N -0.524 122.253 122.820 -0.072 0.000 1.898 839 A HA -0.170 4.154 4.320 0.007 0.000 0.216 839 A C 2.405 179.955 177.584 -0.056 0.000 1.181 839 A CA 1.438 53.453 52.037 -0.038 0.000 0.620 839 A CB -0.481 18.503 19.000 -0.027 0.000 0.819 839 A HN 0.461 nan 8.150 nan 0.000 0.442 840 R N -0.707 119.740 120.500 -0.090 0.000 2.096 840 R HA -0.034 4.310 4.340 0.007 0.000 0.235 840 R C 1.893 178.097 176.300 -0.160 0.000 1.127 840 R CA 1.499 57.534 56.100 -0.108 0.000 0.968 840 R CB -0.452 29.780 30.300 -0.112 0.000 0.861 840 R HN 0.574 nan 8.270 nan 0.000 0.440 841 I N 0.085 120.515 120.570 -0.234 0.000 2.353 841 I HA -0.207 3.967 4.170 0.007 0.000 0.248 841 I C 2.209 178.242 176.117 -0.141 0.000 1.119 841 I CA 0.805 61.931 61.300 -0.289 0.000 1.417 841 I CB -0.050 37.709 38.000 -0.403 0.000 1.078 841 I HN -0.069 nan 8.210 nan 0.000 0.421 842 V N -0.181 119.686 119.914 -0.079 0.000 2.358 842 V HA -0.331 3.793 4.120 0.007 0.000 0.246 842 V C 2.505 178.577 176.094 -0.038 0.000 1.047 842 V CA 1.875 64.164 62.300 -0.018 0.000 1.035 842 V CB -0.391 31.472 31.823 0.067 0.000 0.658 842 V HN 0.635 nan 8.190 nan 0.000 0.452 843 C N 0.717 119.991 119.300 -0.043 0.000 2.457 843 C HA 0.015 4.479 4.460 0.007 0.000 0.278 843 C C 2.897 177.855 174.990 -0.053 0.000 1.309 843 C CA 0.793 59.786 59.018 -0.042 0.000 1.735 843 C CB -1.452 26.267 27.740 -0.034 0.000 1.992 843 C HN 0.634 nan 8.230 nan 0.000 0.493 844 G N -0.602 108.159 108.800 -0.065 0.000 2.403 844 G HA2 -0.110 3.854 3.960 0.007 0.000 0.216 844 G HA3 -0.110 3.854 3.960 0.007 0.000 0.216 844 G C 1.767 176.636 174.900 -0.051 0.000 1.154 844 G CA 1.517 46.583 45.100 -0.058 0.000 0.784 844 G HN 0.530 nan 8.290 nan 0.000 0.538 845 T N 0.667 115.186 114.554 -0.057 0.000 2.985 845 T HA -0.010 4.344 4.350 0.007 0.000 0.266 845 T C 2.496 177.154 174.700 -0.070 0.000 1.076 845 T CA 0.717 62.788 62.100 -0.048 0.000 1.135 845 T CB 0.024 68.867 68.868 -0.041 0.000 0.890 845 T HN 0.050 nan 8.240 nan 0.000 0.480 846 V N 1.649 121.513 119.914 -0.083 0.000 2.343 846 V HA -0.158 3.966 4.120 0.007 0.000 0.247 846 V C 2.427 178.460 176.094 -0.102 0.000 1.051 846 V CA 1.666 63.896 62.300 -0.117 0.000 1.036 846 V CB -0.492 31.273 31.823 -0.098 0.000 0.654 846 V HN 0.479 nan 8.190 nan 0.000 0.451 847 M N -0.457 119.100 119.600 -0.071 0.000 2.159 847 M HA -0.143 4.341 4.480 0.007 0.000 0.263 847 M C 2.114 178.385 176.300 -0.047 0.000 1.063 847 M CA 1.975 57.239 55.300 -0.060 0.000 1.110 847 M CB -0.236 32.326 32.600 -0.063 0.000 1.374 847 M HN 0.372 nan 8.290 nan 0.000 0.411 848 A N -0.005 122.791 122.820 -0.040 0.000 1.877 848 A HA -0.062 4.262 4.320 0.007 0.000 0.216 848 A C 2.252 179.830 177.584 -0.009 0.000 1.186 848 A CA 1.800 53.825 52.037 -0.020 0.000 0.620 848 A CB -1.672 17.321 19.000 -0.011 0.000 0.822 848 A HN 0.596 nan 8.150 nan 0.000 0.443 849 G N -0.760 108.020 108.800 -0.035 0.000 2.448 849 G HA2 -0.170 3.794 3.960 0.007 0.000 0.219 849 G HA3 -0.170 3.794 3.960 0.007 0.000 0.219 849 G C 1.411 176.363 174.900 0.087 0.000 1.127 849 G CA 0.989 46.081 45.100 -0.013 0.000 0.766 849 G HN 0.491 nan 8.290 nan 0.000 0.552 850 E N 0.253 120.450 120.200 -0.005 0.000 2.072 850 E HA 0.039 4.393 4.350 0.007 0.000 0.190 850 E C 2.672 179.304 176.600 0.053 0.000 0.982 850 E CA 0.159 56.585 56.400 0.045 0.000 0.803 850 E CB -0.349 29.347 29.700 -0.008 0.000 0.755 850 E HN 0.389 nan 8.360 nan 0.000 0.453 851 L N 0.707 121.941 121.223 0.018 0.000 2.079 851 L HA -0.204 4.140 4.340 0.007 0.000 0.210 851 L C 2.632 179.510 176.870 0.012 0.000 1.081 851 L CA 1.260 56.104 54.840 0.007 0.000 0.752 851 L CB -0.254 41.801 42.059 -0.006 0.000 0.896 851 L HN 0.117 nan 8.230 nan 0.000 0.433 852 S N -0.649 115.069 115.700 0.028 0.000 2.406 852 S HA -0.093 4.382 4.470 0.007 0.000 0.224 852 S C 1.762 176.347 174.600 -0.025 0.000 1.030 852 S CA 0.486 58.688 58.200 0.003 0.000 0.958 852 S CB 0.001 63.209 63.200 0.013 0.000 0.811 852 S HN 0.282 nan 8.310 nan 0.000 0.489 853 L N 1.673 122.903 121.223 0.011 0.000 2.109 853 L HA 0.156 4.501 4.340 0.007 0.000 0.207 853 L C 2.134 178.968 176.870 -0.060 0.000 1.086 853 L CA 1.742 56.525 54.840 -0.094 0.000 0.760 853 L CB -0.602 41.298 42.059 -0.265 0.000 0.910 853 L HN 0.278 nan 8.230 nan 0.000 0.437 854 M N -0.719 118.879 119.600 -0.004 0.000 2.229 854 M HA -0.062 4.422 4.480 0.007 0.000 0.264 854 M C 2.343 178.636 176.300 -0.011 0.000 1.063 854 M CA 1.484 56.784 55.300 -0.000 0.000 1.114 854 M CB -1.516 31.095 32.600 0.019 0.000 1.387 854 M HN 0.442 nan 8.290 nan 0.000 0.420 855 A N 0.237 123.044 122.820 -0.022 0.000 1.897 855 A HA 0.088 4.412 4.320 0.007 0.000 0.215 855 A C 2.434 179.987 177.584 -0.051 0.000 1.181 855 A CA 1.776 53.798 52.037 -0.026 0.000 0.620 855 A CB -0.796 18.186 19.000 -0.029 0.000 0.821 855 A HN 0.446 nan 8.150 nan 0.000 0.443 856 A N -0.235 122.509 122.820 -0.126 0.000 1.933 856 A HA -0.019 4.305 4.320 0.007 0.000 0.218 856 A C 2.122 179.676 177.584 -0.051 0.000 1.175 856 A CA 1.469 53.351 52.037 -0.259 0.000 0.628 856 A CB -0.570 18.207 19.000 -0.372 0.000 0.814 856 A HN 0.464 nan 8.150 nan 0.000 0.444 857 L N -1.017 120.191 121.223 -0.026 0.000 2.156 857 L HA -0.113 4.232 4.340 0.007 0.000 0.208 857 L C 2.981 179.876 176.870 0.041 0.000 1.095 857 L CA 0.850 55.700 54.840 0.017 0.000 0.770 857 L CB -0.397 41.658 42.059 -0.006 0.000 0.914 857 L HN 0.424 nan 8.230 nan 0.000 0.439 858 A N 0.006 122.846 122.820 0.034 0.000 1.929 858 A HA 0.042 4.366 4.320 0.007 0.000 0.216 858 A C 2.176 179.795 177.584 0.060 0.000 1.176 858 A CA 1.212 53.271 52.037 0.038 0.000 0.628 858 A CB -0.459 18.557 19.000 0.026 0.000 0.816 858 A HN 0.321 nan 8.150 nan 0.000 0.444 859 A N -1.276 121.606 122.820 0.102 0.000 2.310 859 A HA 0.438 4.763 4.320 0.007 0.000 0.230 859 A C 1.559 179.231 177.584 0.147 0.000 1.294 859 A CA 0.962 53.081 52.037 0.136 0.000 0.898 859 A CB -1.306 17.806 19.000 0.187 0.000 0.917 859 A HN 1.834 nan 8.150 nan 0.000 0.491 860 G N -0.852 108.015 108.800 0.111 0.000 2.159 860 G HA2 -0.238 3.726 3.960 0.007 0.000 0.256 860 G HA3 -0.238 3.726 3.960 0.007 0.000 0.256 860 G C 0.058 174.971 174.900 0.023 0.000 0.977 860 G CA 0.216 45.339 45.100 0.038 0.000 0.652 860 G HN 0.771 nan 8.290 nan 0.000 0.531 861 H N 0.100 119.161 119.070 -0.015 0.000 2.955 861 H HA 0.335 4.895 4.556 0.007 0.000 0.290 861 H C 1.374 176.688 175.328 -0.023 0.000 1.047 861 H CA 0.519 56.556 56.048 -0.019 0.000 1.484 861 H CB 0.810 30.558 29.762 -0.022 0.000 1.501 861 H HN 0.225 nan 8.280 nan 0.000 0.521 862 L N 3.298 124.557 121.223 0.059 0.000 2.556 862 L HA 0.125 4.469 4.340 0.007 0.000 0.226 862 L C 0.105 176.988 176.870 0.022 0.000 1.089 862 L CA 0.234 55.091 54.840 0.027 0.000 0.864 862 L CB 0.630 42.691 42.059 0.003 0.000 1.067 862 L HN 0.239 nan 8.230 nan 0.000 0.477 863 V N -1.334 118.601 119.914 0.034 0.000 3.007 863 V HA 0.250 4.374 4.120 0.007 0.000 0.311 863 V C -0.235 175.882 176.094 0.037 0.000 1.120 863 V CA -1.324 60.988 62.300 0.021 0.000 0.980 863 V CB 2.326 34.154 31.823 0.008 0.000 1.033 863 V HN -0.049 nan 8.190 nan 0.000 0.429 864 K N 1.709 122.118 120.400 0.016 0.000 2.351 864 K HA 0.290 4.614 4.320 0.007 0.000 0.287 864 K C 0.306 176.921 176.600 0.025 0.000 1.068 864 K CA 0.194 56.489 56.287 0.013 0.000 0.998 864 K CB 0.491 32.988 32.500 -0.005 0.000 0.968 864 K HN 0.755 nan 8.250 nan 0.000 0.464 865 S N 0.000 115.728 115.700 0.047 0.000 2.498 865 S HA 0.000 4.474 4.470 0.007 0.000 0.327 865 S CA 0.000 58.229 58.200 0.049 0.000 1.107 865 S CB 0.000 63.256 63.200 0.093 0.000 0.593 865 S HN 0.000 nan 8.310 nan 0.000 0.517