REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3cda_1_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 HL 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 0.000 176.603 176.600 0.005 0.000 1.382 441 E CA 0.000 56.402 56.400 0.003 0.000 0.976 441 E CB 0.000 29.701 29.700 0.002 0.000 0.812 442 P HA -0.001 nan 4.420 nan 0.000 0.258 442 P C -0.421 176.883 177.300 0.008 0.000 1.187 442 P CA 0.436 63.539 63.100 0.006 0.000 0.767 442 P CB 0.108 31.809 31.700 0.002 0.000 0.770 443 R N 4.049 124.556 120.500 0.012 0.000 2.707 443 R HA 0.378 4.746 4.340 0.046 0.000 0.270 443 R C -2.507 173.802 176.300 0.014 0.000 1.083 443 R CA -1.655 54.453 56.100 0.013 0.000 1.182 443 R CB -1.161 29.149 30.300 0.017 0.000 1.084 443 R HN 0.194 nan 8.270 nan 0.000 0.528 444 P HA 0.088 nan 4.420 nan 0.000 0.271 444 P C -0.012 177.303 177.300 0.025 0.000 1.233 444 P CA -0.327 62.783 63.100 0.017 0.000 0.789 444 P CB 0.405 32.114 31.700 0.016 0.000 0.951 445 N N 0.564 119.285 118.700 0.035 0.000 2.166 445 N HA -0.152 4.615 4.740 0.046 0.000 0.186 445 N C 1.355 176.904 175.510 0.065 0.000 1.019 445 N CA 1.317 54.404 53.050 0.062 0.000 0.856 445 N CB -0.448 38.095 38.487 0.093 0.000 0.993 445 N HN 0.560 nan 8.380 nan 0.000 0.426 446 E N 0.852 121.080 120.200 0.047 0.000 2.038 446 E HA -0.183 4.195 4.350 0.046 0.000 0.195 446 E C 1.742 178.349 176.600 0.012 0.000 1.000 446 E CA 1.315 57.730 56.400 0.025 0.000 0.803 446 E CB -0.129 29.580 29.700 0.015 0.000 0.750 446 E HN 0.489 nan 8.360 nan 0.000 0.448 447 E N -0.137 120.070 120.200 0.013 0.000 2.150 447 E HA -0.158 4.219 4.350 0.046 0.000 0.193 447 E C 2.095 178.701 176.600 0.010 0.000 0.985 447 E CA 0.970 57.375 56.400 0.008 0.000 0.814 447 E CB -0.089 29.617 29.700 0.011 0.000 0.752 447 E HN 0.292 nan 8.360 nan 0.000 0.466 448 C N 0.463 119.777 119.300 0.022 0.000 2.432 448 C HA -0.040 4.448 4.460 0.046 0.000 0.280 448 C C 2.446 177.448 174.990 0.020 0.000 1.353 448 C CA 0.337 59.371 59.018 0.027 0.000 1.766 448 C CB -0.752 27.009 27.740 0.035 0.000 1.924 448 C HN 0.388 nan 8.230 nan 0.000 0.509 449 L N -0.079 121.153 121.223 0.015 0.000 2.131 449 L HA -0.136 4.232 4.340 0.046 0.000 0.206 449 L C 2.699 179.556 176.870 -0.021 0.000 1.087 449 L CA 1.251 56.089 54.840 -0.004 0.000 0.767 449 L CB -0.595 41.451 42.059 -0.022 0.000 0.917 449 L HN 0.359 nan 8.230 nan 0.000 0.441 450 Q N 0.070 119.856 119.800 -0.023 0.000 2.084 450 Q HA -0.180 4.188 4.340 0.046 0.000 0.202 450 Q C 2.264 178.236 176.000 -0.046 0.000 0.978 450 Q CA 1.568 57.350 55.803 -0.035 0.000 0.844 450 Q CB -0.058 28.660 28.738 -0.033 0.000 0.898 450 Q HN 0.497 nan 8.270 nan 0.000 0.426 451 I N -0.121 120.425 120.570 -0.040 0.000 2.394 451 I HA -0.236 3.962 4.170 0.046 0.000 0.251 451 I C 2.001 178.091 176.117 -0.044 0.000 1.136 451 I CA 0.471 61.734 61.300 -0.061 0.000 1.425 451 I CB -0.067 37.917 38.000 -0.027 0.000 1.079 451 I HN 0.195 nan 8.210 nan 0.000 0.425 452 L N 0.678 121.890 121.223 -0.018 0.000 2.156 452 L HA -0.005 4.362 4.340 0.046 0.000 0.208 452 L C 2.165 179.021 176.870 -0.023 0.000 1.095 452 L CA 1.679 56.513 54.840 -0.009 0.000 0.770 452 L CB -0.674 41.384 42.059 -0.002 0.000 0.914 452 L HN 0.188 nan 8.230 nan 0.000 0.439 453 G N -1.402 107.378 108.800 -0.033 0.000 3.042 453 G HA2 -0.092 3.895 3.960 0.046 0.000 0.212 453 G HA3 -0.092 3.895 3.960 0.046 0.000 0.212 453 G C 0.490 175.364 174.900 -0.044 0.000 1.166 453 G CA -0.256 44.822 45.100 -0.036 0.000 0.767 453 G HN 0.272 nan 8.290 nan 0.000 0.546 454 N N 0.767 119.431 118.700 -0.060 0.000 2.514 454 N HA 0.401 5.168 4.740 0.046 0.000 0.277 454 N C 1.329 176.797 175.510 -0.070 0.000 1.126 454 N CA 0.240 53.243 53.050 -0.078 0.000 0.978 454 N CB 1.710 40.123 38.487 -0.124 0.000 1.106 454 N HN -0.035 nan 8.380 nan 0.000 0.461 455 A N 3.879 126.664 122.820 -0.058 0.000 1.897 455 A HA -0.113 4.235 4.320 0.046 0.000 0.215 455 A C 1.206 178.765 177.584 -0.041 0.000 1.181 455 A CA 1.230 53.243 52.037 -0.039 0.000 0.620 455 A CB -0.376 18.606 19.000 -0.029 0.000 0.821 455 A HN 0.861 nan 8.150 nan 0.000 0.443 456 E N -0.432 119.727 120.200 -0.069 0.000 2.445 456 E HA 0.089 4.467 4.350 0.046 0.000 0.189 456 E C 0.777 177.301 176.600 -0.126 0.000 1.069 456 E CA 0.308 56.670 56.400 -0.063 0.000 0.871 456 E CB 0.130 29.794 29.700 -0.060 0.000 0.991 456 E HN 0.606 nan 8.360 nan 0.000 0.481 457 K N 0.237 120.530 120.400 -0.178 0.000 2.550 457 K HA 0.292 4.640 4.320 0.046 0.000 0.225 457 K C 1.054 177.693 176.600 0.065 0.000 1.361 457 K CA 0.203 56.301 56.287 -0.315 0.000 0.801 457 K CB 0.295 32.387 32.500 -0.680 0.000 1.698 457 K HN 0.131 nan 8.250 nan 0.000 0.411 458 G N 1.071 109.874 108.800 0.006 0.000 2.539 458 G HA2 -0.333 3.655 3.960 0.046 0.000 0.256 458 G HA3 -0.333 3.655 3.960 0.046 0.000 0.256 458 G C 0.699 175.657 174.900 0.096 0.000 1.233 458 G CA 0.203 45.332 45.100 0.050 0.000 0.936 458 G HN 0.449 nan 8.290 nan 0.000 0.571 459 A N -0.374 122.493 122.820 0.079 0.000 2.119 459 A HA 0.239 4.587 4.320 0.046 0.000 0.216 459 A C 2.116 179.755 177.584 0.092 0.000 1.152 459 A CA 2.189 54.268 52.037 0.070 0.000 0.708 459 A CB -0.318 18.702 19.000 0.032 0.000 0.805 459 A HN 0.846 nan 8.150 nan 0.000 0.460 460 K N -1.199 119.276 120.400 0.125 0.000 2.211 460 K HA -0.108 4.240 4.320 0.046 0.000 0.204 460 K C 0.334 176.934 176.600 -0.001 0.000 1.047 460 K CA 1.203 57.526 56.287 0.060 0.000 0.935 460 K CB -0.229 32.304 32.500 0.055 0.000 0.728 460 K HN 0.438 nan 8.250 nan 0.000 0.452 461 F N 0.770 120.715 119.950 -0.007 0.000 2.692 461 F HA 0.237 4.791 4.527 0.046 0.000 0.303 461 F C 0.186 175.983 175.800 -0.005 0.000 1.114 461 F CA 0.007 58.004 58.000 -0.005 0.000 1.361 461 F CB 0.298 39.295 39.000 -0.005 0.000 1.063 461 F HN -0.136 nan 8.300 nan 0.000 0.550 462 L N -1.614 119.676 121.223 0.111 0.000 2.303 462 L HA 0.457 4.825 4.340 0.046 0.000 0.266 462 L C 0.539 177.423 176.870 0.023 0.000 1.011 462 L CA -0.909 53.970 54.840 0.065 0.000 0.818 462 L CB 1.691 43.785 42.059 0.059 0.000 1.326 462 L HN -0.299 nan 8.230 nan 0.000 0.435 463 S N -0.379 115.331 115.700 0.017 0.000 2.655 463 S HA 0.077 4.575 4.470 0.046 0.000 0.265 463 S C 0.344 174.945 174.600 0.001 0.000 1.240 463 S CA -0.492 57.710 58.200 0.003 0.000 0.986 463 S CB 1.083 64.284 63.200 0.003 0.000 0.985 463 S HN 0.629 nan 8.310 nan 0.000 0.562 464 D N 1.580 121.978 120.400 -0.004 0.000 2.097 464 D HA -0.028 4.639 4.640 0.046 0.000 0.195 464 D C 2.049 178.342 176.300 -0.010 0.000 0.989 464 D CA 1.545 55.540 54.000 -0.009 0.000 0.827 464 D CB -0.553 40.241 40.800 -0.010 0.000 0.966 464 D HN 0.520 nan 8.370 nan 0.000 0.456 465 A N 0.690 123.505 122.820 -0.008 0.000 1.948 465 A HA -0.261 4.087 4.320 0.046 0.000 0.220 465 A C 2.048 179.627 177.584 -0.007 0.000 1.177 465 A CA 1.860 53.891 52.037 -0.009 0.000 0.636 465 A CB -0.584 18.412 19.000 -0.007 0.000 0.815 465 A HN 0.250 nan 8.150 nan 0.000 0.449 466 E N -0.691 119.509 120.200 -0.001 0.000 2.112 466 E HA -0.073 4.305 4.350 0.046 0.000 0.190 466 E C 1.859 178.460 176.600 0.002 0.000 0.979 466 E CA 0.751 57.153 56.400 0.004 0.000 0.814 466 E CB -0.098 29.611 29.700 0.015 0.000 0.762 466 E HN 0.539 nan 8.360 nan 0.000 0.460 467 I N 1.018 121.587 120.570 -0.001 0.000 2.202 467 I HA -0.236 3.962 4.170 0.046 0.000 0.242 467 I C 2.324 178.431 176.117 -0.016 0.000 1.091 467 I CA 1.351 62.648 61.300 -0.006 0.000 1.368 467 I CB -0.905 37.089 38.000 -0.009 0.000 1.058 467 I HN 0.161 nan 8.210 nan 0.000 0.410 468 I N 0.457 121.015 120.570 -0.020 0.000 2.335 468 I HA -0.337 3.861 4.170 0.046 0.000 0.251 468 I C 2.683 178.782 176.117 -0.030 0.000 1.129 468 I CA 1.266 62.550 61.300 -0.027 0.000 1.402 468 I CB -0.313 37.670 38.000 -0.027 0.000 1.069 468 I HN 0.345 nan 8.210 nan 0.000 0.424 469 Q N 0.539 120.324 119.800 -0.025 0.000 2.079 469 Q HA -0.195 4.173 4.340 0.046 0.000 0.200 469 Q C 2.193 178.165 176.000 -0.047 0.000 0.974 469 Q CA 1.357 57.141 55.803 -0.031 0.000 0.840 469 Q CB 0.115 28.842 28.738 -0.019 0.000 0.898 469 Q HN 0.295 nan 8.270 nan 0.000 0.430 470 L N -0.197 121.007 121.223 -0.032 0.000 2.046 470 L HA -0.147 4.221 4.340 0.046 0.000 0.208 470 L C 2.325 179.155 176.870 -0.066 0.000 1.077 470 L CA 1.165 55.984 54.840 -0.035 0.000 0.747 470 L CB -1.109 40.961 42.059 0.018 0.000 0.896 470 L HN 0.157 nan 8.230 nan 0.000 0.432 471 V N -0.429 119.456 119.914 -0.048 0.000 2.295 471 V HA -0.180 3.968 4.120 0.046 0.000 0.246 471 V C 0.867 176.924 176.094 -0.061 0.000 1.049 471 V CA 0.955 63.225 62.300 -0.049 0.000 1.024 471 V CB -0.566 31.234 31.823 -0.039 0.000 0.648 471 V HN 0.457 nan 8.190 nan 0.000 0.447 472 N N 1.317 119.980 118.700 -0.061 0.000 2.549 472 N HA 0.404 5.172 4.740 0.046 0.000 0.267 472 N C 0.332 175.785 175.510 -0.094 0.000 1.182 472 N CA 0.988 54.001 53.050 -0.062 0.000 1.019 472 N CB 0.634 39.092 38.487 -0.048 0.000 1.380 472 N HN 0.544 nan 8.380 nan 0.000 0.505 473 A N 1.410 124.160 122.820 -0.116 0.000 5.090 473 A HA -0.123 4.224 4.320 0.046 0.000 0.112 473 A C 0.473 177.882 177.584 -0.292 0.000 1.426 473 A CA -0.120 51.807 52.037 -0.183 0.000 1.248 473 A CB -1.966 16.908 19.000 -0.210 0.000 0.553 473 A HN 0.542 nan 8.150 nan 0.000 0.574 474 K N -2.675 117.629 120.400 -0.159 0.000 1.903 474 K HA -0.244 4.104 4.320 0.046 0.000 0.489 474 K C 0.881 177.443 176.600 -0.064 0.000 1.748 474 K CA 1.933 58.170 56.287 -0.082 0.000 0.898 474 K CB -0.932 31.564 32.500 -0.008 0.000 1.381 474 K HN 1.389 nan 8.250 nan 0.000 0.745 475 H N -3.308 115.748 119.070 -0.022 0.000 4.736 475 H HA -0.192 4.392 4.556 0.046 0.000 0.076 475 H C -0.270 175.028 175.328 -0.049 0.000 0.604 475 H CA 1.089 57.119 56.048 -0.029 0.000 0.989 475 H CB -0.757 28.990 29.762 -0.024 0.000 0.427 475 H HN 0.358 nan 8.280 nan 0.000 0.789 476 I N 3.621 124.230 120.570 0.066 0.000 2.410 476 I HA 0.156 4.354 4.170 0.046 0.000 0.286 476 I C -1.597 174.479 176.117 -0.069 0.000 1.009 476 I CA -1.821 59.458 61.300 -0.036 0.000 1.111 476 I CB 2.162 40.139 38.000 -0.040 0.000 1.262 476 I HN 0.007 nan 8.210 nan 0.000 0.443 477 P HA -0.045 nan 4.420 nan 0.000 0.216 477 P C 0.758 178.027 177.300 -0.052 0.000 1.153 477 P CA 2.036 65.088 63.100 -0.079 0.000 0.844 477 P CB 0.899 32.542 31.700 -0.095 0.000 0.787 478 A N -2.129 120.615 122.820 -0.126 0.000 3.561 478 A HA -0.155 4.193 4.320 0.046 0.000 0.203 478 A C 1.588 179.159 177.584 -0.022 0.000 1.306 478 A CA 0.394 52.407 52.037 -0.040 0.000 1.194 478 A CB -2.147 16.873 19.000 0.033 0.000 0.807 478 A HN 0.212 nan 8.150 nan 0.000 0.394 479 Y N 1.205 121.509 120.300 0.006 0.000 2.439 479 Y HA 0.281 4.859 4.550 0.047 0.000 0.292 479 Y C 1.515 177.424 175.900 0.015 0.000 1.130 479 Y CA 1.605 59.711 58.100 0.010 0.000 1.254 479 Y CB -0.281 38.186 38.460 0.011 0.000 1.000 479 Y HN 0.282 nan 8.280 nan 0.000 0.554 480 K N 0.857 120.965 120.400 -0.486 0.000 2.486 480 K HA 0.078 4.426 4.320 0.046 0.000 0.194 480 K C 1.676 178.206 176.600 -0.116 0.000 1.033 480 K CA 0.468 56.577 56.287 -0.297 0.000 1.004 480 K CB -0.099 32.156 32.500 -0.408 0.000 0.798 480 K HN 0.443 nan 8.250 nan 0.000 0.495 481 L N 1.085 122.256 121.223 -0.086 0.000 2.129 481 L HA -0.237 4.131 4.340 0.046 0.000 0.212 481 L C 2.535 179.403 176.870 -0.003 0.000 1.087 481 L CA 1.182 55.999 54.840 -0.039 0.000 0.757 481 L CB -0.335 41.706 42.059 -0.031 0.000 0.896 481 L HN 0.170 nan 8.230 nan 0.000 0.434 482 E N -0.069 120.146 120.200 0.026 0.000 2.047 482 E HA -0.192 4.186 4.350 0.046 0.000 0.191 482 E C 1.380 178.019 176.600 0.064 0.000 0.987 482 E CA 1.361 57.801 56.400 0.067 0.000 0.799 482 E CB -0.176 29.581 29.700 0.095 0.000 0.752 482 E HN 0.144 nan 8.360 nan 0.000 0.449 483 T N -0.242 114.339 114.554 0.045 0.000 3.598 483 T HA 0.451 4.829 4.350 0.046 0.000 0.343 483 T C 0.495 175.199 174.700 0.007 0.000 1.697 483 T CA -0.038 62.083 62.100 0.035 0.000 1.247 483 T CB -0.643 68.252 68.868 0.045 0.000 1.210 483 T HN 0.254 nan 8.240 nan 0.000 0.820 484 L N 2.252 123.477 121.223 0.004 0.000 1.573 484 L HA 0.271 4.639 4.340 0.046 0.000 0.168 484 L C -0.651 176.218 176.870 -0.002 0.000 1.289 484 L CA -0.220 54.617 54.840 -0.005 0.000 1.288 484 L CB 0.092 42.139 42.059 -0.020 0.000 2.596 484 L HN 0.330 nan 8.230 nan 0.000 0.490 485 I N 1.774 122.341 120.570 -0.005 0.000 2.474 485 I HA 0.039 4.237 4.170 0.046 0.000 0.287 485 I C 1.438 177.542 176.117 -0.022 0.000 1.048 485 I CA 0.264 61.560 61.300 -0.008 0.000 1.383 485 I CB 1.230 39.225 38.000 -0.008 0.000 1.412 485 I HN 0.283 nan 8.210 nan 0.000 0.531 486 E N 3.036 123.227 120.200 -0.016 0.000 2.095 486 E HA -0.231 4.147 4.350 0.046 0.000 0.212 486 E C 0.395 176.948 176.600 -0.077 0.000 1.044 486 E CA 1.871 58.253 56.400 -0.029 0.000 0.857 486 E CB -0.602 29.089 29.700 -0.015 0.000 0.764 486 E HN 0.719 nan 8.360 nan 0.000 0.462 487 T N -3.145 111.363 114.554 -0.076 0.000 2.916 487 T HA 0.372 4.750 4.350 0.046 0.000 0.292 487 T C 0.226 174.869 174.700 -0.095 0.000 1.064 487 T CA -0.533 61.490 62.100 -0.129 0.000 1.011 487 T CB 1.488 70.331 68.868 -0.042 0.000 1.152 487 T HN 0.140 nan 8.240 nan 0.000 0.510 488 H N -0.181 118.920 119.070 0.051 0.000 2.353 488 H HA 0.009 4.593 4.556 0.047 0.000 0.300 488 H C 2.187 177.495 175.328 -0.032 0.000 1.090 488 H CA 1.752 57.820 56.048 0.033 0.000 1.327 488 H CB 0.262 30.099 29.762 0.124 0.000 1.383 488 H HN 0.783 nan 8.280 nan 0.000 0.508 489 E N 0.987 121.292 120.200 0.174 0.000 2.110 489 E HA -0.184 4.193 4.350 0.046 0.000 0.193 489 E C 2.310 178.971 176.600 0.102 0.000 0.988 489 E CA 0.478 56.971 56.400 0.155 0.000 0.804 489 E CB 0.101 29.958 29.700 0.262 0.000 0.745 489 E HN 0.317 nan 8.360 nan 0.000 0.458 490 R N -0.382 120.160 120.500 0.069 0.000 2.115 490 R HA -0.080 4.288 4.340 0.046 0.000 0.230 490 R C 2.292 178.588 176.300 -0.008 0.000 1.111 490 R CA 1.138 57.261 56.100 0.038 0.000 0.976 490 R CB -0.305 30.009 30.300 0.023 0.000 0.870 490 R HN 0.205 nan 8.270 nan 0.000 0.445 491 G N -0.023 108.767 108.800 -0.017 0.000 2.418 491 G HA2 -0.207 3.781 3.960 0.046 0.000 0.217 491 G HA3 -0.207 3.781 3.960 0.046 0.000 0.217 491 G C 1.355 176.201 174.900 -0.089 0.000 1.158 491 G CA 0.842 45.919 45.100 -0.038 0.000 0.771 491 G HN 0.200 nan 8.290 nan 0.000 0.545 492 V N 0.806 120.631 119.914 -0.147 0.000 2.358 492 V HA -0.168 3.979 4.120 0.046 0.000 0.246 492 V C 3.022 178.956 176.094 -0.267 0.000 1.047 492 V CA 2.148 64.309 62.300 -0.232 0.000 1.035 492 V CB -0.415 31.176 31.823 -0.387 0.000 0.658 492 V HN 0.503 nan 8.190 nan 0.000 0.452 493 S N -0.065 115.503 115.700 -0.221 0.000 2.359 493 S HA -0.189 4.309 4.470 0.046 0.000 0.224 493 S C 1.985 176.465 174.600 -0.199 0.000 1.035 493 S CA 1.732 59.761 58.200 -0.286 0.000 1.018 493 S CB -0.277 62.905 63.200 -0.030 0.000 0.876 493 S HN 0.417 nan 8.310 nan 0.000 0.448 494 I N 1.299 121.799 120.570 -0.116 0.000 2.252 494 I HA -0.074 4.124 4.170 0.046 0.000 0.245 494 I C 2.720 178.781 176.117 -0.094 0.000 1.102 494 I CA 1.215 62.464 61.300 -0.085 0.000 1.385 494 I CB -1.178 36.790 38.000 -0.054 0.000 1.064 494 I HN 0.367 nan 8.210 nan 0.000 0.414 495 R N 0.518 120.956 120.500 -0.105 0.000 2.105 495 R HA -0.157 4.210 4.340 0.046 0.000 0.239 495 R C 2.449 178.683 176.300 -0.109 0.000 1.135 495 R CA 1.322 57.367 56.100 -0.091 0.000 0.967 495 R CB -0.157 30.093 30.300 -0.083 0.000 0.861 495 R HN 0.370 nan 8.270 nan 0.000 0.442 496 R N 0.271 120.669 120.500 -0.170 0.000 2.081 496 R HA -0.143 4.225 4.340 0.046 0.000 0.235 496 R C 2.378 178.600 176.300 -0.130 0.000 1.131 496 R CA 1.533 57.525 56.100 -0.181 0.000 0.960 496 R CB -0.187 29.925 30.300 -0.312 0.000 0.856 496 R HN 0.334 nan 8.270 nan 0.000 0.436 497 Q N 0.173 119.900 119.800 -0.122 0.000 2.084 497 Q HA -0.163 4.205 4.340 0.046 0.000 0.202 497 Q C 1.989 177.952 176.000 -0.062 0.000 0.978 497 Q CA 1.074 56.827 55.803 -0.083 0.000 0.844 497 Q CB -0.096 28.600 28.738 -0.070 0.000 0.898 497 Q HN 0.141 nan 8.270 nan 0.000 0.426 498 L N 0.270 121.457 121.223 -0.060 0.000 1.989 498 L HA -0.206 4.162 4.340 0.046 0.000 0.211 498 L C 2.200 179.046 176.870 -0.041 0.000 1.071 498 L CA 1.483 56.296 54.840 -0.045 0.000 0.749 498 L CB -1.054 40.981 42.059 -0.041 0.000 0.890 498 L HN 0.267 nan 8.230 nan 0.000 0.431 499 L N -1.331 119.863 121.223 -0.048 0.000 2.083 499 L HA -0.146 4.222 4.340 0.046 0.000 0.209 499 L C 2.488 179.335 176.870 -0.038 0.000 1.083 499 L CA 1.580 56.396 54.840 -0.040 0.000 0.752 499 L CB -0.673 41.359 42.059 -0.046 0.000 0.899 499 L HN 0.174 nan 8.230 nan 0.000 0.433 500 S N -0.451 115.220 115.700 -0.048 0.000 2.399 500 S HA -0.178 4.319 4.470 0.046 0.000 0.231 500 S C 1.847 176.428 174.600 -0.032 0.000 1.022 500 S CA 1.408 59.583 58.200 -0.043 0.000 0.983 500 S CB -0.231 62.938 63.200 -0.052 0.000 0.803 500 S HN 0.485 nan 8.310 nan 0.000 0.480 501 K N 1.028 121.409 120.400 -0.032 0.000 2.217 501 K HA 0.038 4.386 4.320 0.046 0.000 0.202 501 K C 1.828 178.416 176.600 -0.021 0.000 1.051 501 K CA 0.765 57.037 56.287 -0.025 0.000 0.952 501 K CB 0.004 32.489 32.500 -0.026 0.000 0.736 501 K HN 0.251 nan 8.250 nan 0.000 0.453 502 K N 0.499 120.886 120.400 -0.021 0.000 2.366 502 K HA 0.059 4.407 4.320 0.046 0.000 0.198 502 K C 0.503 177.095 176.600 -0.014 0.000 1.044 502 K CA 0.334 56.612 56.287 -0.016 0.000 0.973 502 K CB 0.066 32.557 32.500 -0.015 0.000 0.767 502 K HN 0.082 nan 8.250 nan 0.000 0.475 503 L N 0.390 121.603 121.223 -0.016 0.000 2.421 503 L HA 0.070 4.438 4.340 0.046 0.000 0.263 503 L C 1.860 178.724 176.870 -0.011 0.000 1.122 503 L CA -0.272 54.560 54.840 -0.013 0.000 0.804 503 L CB 1.330 43.380 42.059 -0.015 0.000 1.150 503 L HN 0.014 nan 8.230 nan 0.000 0.457 504 S N 0.566 116.261 115.700 -0.007 0.000 2.355 504 S HA -0.131 4.367 4.470 0.046 0.000 0.222 504 S C 0.785 175.382 174.600 -0.006 0.000 1.031 504 S CA 0.856 59.052 58.200 -0.006 0.000 0.993 504 S CB 0.051 63.249 63.200 -0.003 0.000 0.859 504 S HN 0.634 nan 8.310 nan 0.000 0.453 505 E N 1.560 121.756 120.200 -0.005 0.000 2.063 505 E HA 0.423 4.801 4.350 0.046 0.000 0.265 505 E C -2.095 174.498 176.600 -0.011 0.000 0.919 505 E CA -2.849 53.547 56.400 -0.005 0.000 0.756 505 E CB 1.445 31.145 29.700 0.000 0.000 1.120 505 E HN 0.137 nan 8.360 nan 0.000 0.414 506 P HA -0.168 nan 4.420 nan 0.000 0.217 506 P C 0.716 177.999 177.300 -0.030 0.000 1.148 506 P CA 1.259 64.346 63.100 -0.023 0.000 0.828 506 P CB 0.222 31.909 31.700 -0.022 0.000 0.783 507 S N -2.240 113.443 115.700 -0.029 0.000 2.710 507 S HA 0.112 4.609 4.470 0.046 0.000 0.224 507 S C 1.635 176.212 174.600 -0.039 0.000 0.948 507 S CA 0.032 58.206 58.200 -0.043 0.000 0.949 507 S CB -1.040 62.132 63.200 -0.046 0.000 0.778 507 S HN -0.064 nan 8.310 nan 0.000 0.498 508 S N 1.648 117.335 115.700 -0.021 0.000 2.383 508 S HA 0.021 4.518 4.470 0.046 0.000 0.229 508 S C 1.310 175.907 174.600 -0.006 0.000 1.030 508 S CA 1.112 59.310 58.200 -0.004 0.000 1.002 508 S CB -0.370 62.828 63.200 -0.003 0.000 0.829 508 S HN 0.477 nan 8.310 nan 0.000 0.467 509 L N 1.824 123.029 121.223 -0.030 0.000 2.610 509 L HA 0.146 4.514 4.340 0.046 0.000 0.232 509 L C 2.170 179.011 176.870 -0.049 0.000 1.149 509 L CA 0.775 55.596 54.840 -0.033 0.000 0.872 509 L CB -0.833 41.193 42.059 -0.054 0.000 0.992 509 L HN 0.309 nan 8.230 nan 0.000 0.447 510 Q N -0.506 119.227 119.800 -0.111 0.000 2.096 510 Q HA -0.260 4.108 4.340 0.046 0.000 0.208 510 Q C 1.146 176.966 176.000 -0.300 0.000 0.993 510 Q CA 2.137 57.784 55.803 -0.261 0.000 0.862 510 Q CB -0.096 28.369 28.738 -0.455 0.000 0.915 510 Q HN 0.586 nan 8.270 nan 0.000 0.416 511 Y N -0.628 119.674 120.300 0.002 0.000 2.485 511 Y HA 0.230 4.808 4.550 0.047 0.000 0.260 511 Y C 0.348 176.227 175.900 -0.034 0.000 1.173 511 Y CA -0.642 57.453 58.100 -0.010 0.000 1.252 511 Y CB 0.773 39.228 38.460 -0.009 0.000 1.123 511 Y HN 0.092 nan 8.280 nan 0.000 0.524 512 L N 5.270 126.535 121.223 0.070 0.000 2.295 512 L HA 0.273 4.641 4.340 0.046 0.000 0.288 512 L C -2.371 174.469 176.870 -0.051 0.000 1.079 512 L CA -1.656 53.176 54.840 -0.013 0.000 0.830 512 L CB 0.834 42.883 42.059 -0.016 0.000 1.200 512 L HN -0.052 nan 8.230 nan 0.000 0.438 513 P HA 0.116 nan 4.420 nan 0.000 0.274 513 P C -0.949 176.156 177.300 -0.325 0.000 1.231 513 P CA 0.152 63.071 63.100 -0.301 0.000 0.790 513 P CB 0.923 32.316 31.700 -0.512 0.000 0.951 514 Y N -1.211 119.010 120.300 -0.131 0.000 2.472 514 Y HA 0.386 4.963 4.550 0.046 0.000 0.283 514 Y C 0.631 176.785 175.900 0.424 0.000 1.038 514 Y CA -0.606 57.601 58.100 0.179 0.000 1.126 514 Y CB -0.092 38.456 38.460 0.148 0.000 1.374 514 Y HN -0.004 nan 8.280 nan 0.000 0.576 515 R N 3.160 123.422 120.500 -0.397 0.000 2.590 515 R HA 0.061 4.429 4.340 0.046 0.000 0.274 515 R C -0.340 176.031 176.300 0.118 0.000 1.061 515 R CA 1.070 57.027 56.100 -0.238 0.000 1.081 515 R CB 0.017 30.109 30.300 -0.348 0.000 0.984 515 R HN 0.400 nan 8.270 nan 0.000 0.448 516 D N -0.054 120.433 120.400 0.146 0.000 3.079 516 D HA -0.257 4.411 4.640 0.046 0.000 0.214 516 D C -0.536 175.812 176.300 0.079 0.000 1.145 516 D CA 1.235 55.298 54.000 0.106 0.000 0.958 516 D CB -1.271 39.561 40.800 0.054 0.000 1.117 516 D HN 0.480 nan 8.370 nan 0.000 0.416 517 Y N 1.885 122.157 120.300 -0.046 0.000 2.309 517 Y HA 0.225 4.803 4.550 0.046 0.000 0.327 517 Y C 0.770 176.439 175.900 -0.385 0.000 1.172 517 Y CA -0.547 57.341 58.100 -0.354 0.000 1.280 517 Y CB 0.564 38.667 38.460 -0.595 0.000 1.234 517 Y HN -0.104 nan 8.280 nan 0.000 0.512 518 N N 5.247 123.243 118.700 -1.172 0.000 2.739 518 N HA -0.030 4.738 4.740 0.046 0.000 0.266 518 N C -0.238 174.826 175.510 -0.744 0.000 1.168 518 N CA 0.002 52.617 53.050 -0.726 0.000 1.055 518 N CB -0.020 38.143 38.487 -0.540 0.000 1.393 518 N HN 0.788 nan 8.380 nan 0.000 0.514 519 Y N 0.865 121.024 120.300 -0.235 0.000 2.561 519 Y HA -0.146 4.432 4.550 0.046 0.000 0.291 519 Y C 2.653 178.323 175.900 -0.385 0.000 1.141 519 Y CA 0.461 58.481 58.100 -0.134 0.000 1.303 519 Y CB 0.192 38.678 38.460 0.042 0.000 1.015 519 Y HN 0.588 nan 8.280 nan 0.000 0.547 520 S N 0.169 115.691 115.700 -0.297 0.000 2.382 520 S HA -0.177 4.321 4.470 0.046 0.000 0.228 520 S C 1.677 176.166 174.600 -0.185 0.000 1.027 520 S CA 1.129 59.098 58.200 -0.386 0.000 0.991 520 S CB -0.746 62.461 63.200 0.011 0.000 0.823 520 S HN 0.543 nan 8.310 nan 0.000 0.469 521 L N 1.012 122.154 121.223 -0.136 0.000 2.478 521 L HA 0.119 4.487 4.340 0.046 0.000 0.223 521 L C 2.190 179.038 176.870 -0.038 0.000 1.140 521 L CA 0.187 54.980 54.840 -0.078 0.000 0.842 521 L CB -0.283 41.723 42.059 -0.088 0.000 0.953 521 L HN 0.264 nan 8.230 nan 0.000 0.452 522 V N -1.599 118.302 119.914 -0.021 0.000 2.599 522 V HA 0.016 4.163 4.120 0.046 0.000 0.245 522 V C 1.378 177.499 176.094 0.045 0.000 1.046 522 V CA 0.536 62.873 62.300 0.061 0.000 1.065 522 V CB -0.150 31.789 31.823 0.193 0.000 0.703 522 V HN 0.216 nan 8.190 nan 0.000 0.464 523 M N 0.638 120.235 119.600 -0.006 0.000 2.228 523 M HA 0.302 4.810 4.480 0.046 0.000 0.351 523 M C 1.555 177.872 176.300 0.028 0.000 1.233 523 M CA 1.100 56.407 55.300 0.013 0.000 1.129 523 M CB -0.551 32.033 32.600 -0.027 0.000 1.604 523 M HN 0.446 nan 8.290 nan 0.000 0.457 524 G N 2.155 110.983 108.800 0.047 0.000 2.245 524 G HA2 -0.306 3.682 3.960 0.046 0.000 0.264 524 G HA3 -0.306 3.682 3.960 0.046 0.000 0.264 524 G C 0.755 175.675 174.900 0.034 0.000 0.985 524 G CA 1.061 46.188 45.100 0.044 0.000 0.625 524 G HN 0.893 nan 8.290 nan 0.000 0.536 525 A N -1.664 121.175 122.820 0.031 0.000 1.993 525 A HA 0.525 4.872 4.320 0.046 0.000 0.202 525 A C 2.178 179.780 177.584 0.030 0.000 1.461 525 A CA 1.924 53.977 52.037 0.026 0.000 0.824 525 A CB -0.234 18.777 19.000 0.019 0.000 1.024 525 A HN 0.907 nan 8.150 nan 0.000 0.507 526 C N -1.827 117.496 119.300 0.040 0.000 2.820 526 C HA 0.532 5.020 4.460 0.046 0.000 0.323 526 C C 0.617 175.640 174.990 0.054 0.000 1.279 526 C CA -0.318 58.727 59.018 0.046 0.000 1.790 526 C CB -0.626 27.148 27.740 0.056 0.000 2.328 526 C HN 0.626 nan 8.230 nan 0.000 0.579 527 C N 0.688 120.026 119.300 0.064 0.000 3.181 527 C HA 0.553 5.041 4.460 0.046 0.000 0.362 527 C C -1.369 173.662 174.990 0.068 0.000 1.125 527 C CA -0.392 58.668 59.018 0.070 0.000 1.265 527 C CB 1.004 28.801 27.740 0.096 0.000 1.632 527 C HN 0.570 nan 8.230 nan 0.000 0.525 528 E N 1.723 121.957 120.200 0.056 0.000 2.320 528 E HA 0.522 4.900 4.350 0.046 0.000 0.264 528 E C -0.115 176.516 176.600 0.052 0.000 0.923 528 E CA -0.231 56.203 56.400 0.057 0.000 0.796 528 E CB 1.052 30.780 29.700 0.047 0.000 1.262 528 E HN 0.675 nan 8.360 nan 0.000 0.428 529 N N 1.040 119.773 118.700 0.054 0.000 2.740 529 N HA -0.153 4.615 4.740 0.046 0.000 0.248 529 N C -1.484 174.042 175.510 0.026 0.000 1.062 529 N CA 0.516 53.590 53.050 0.039 0.000 0.704 529 N CB -1.100 37.408 38.487 0.035 0.000 0.968 529 N HN 0.177 nan 8.380 nan 0.000 0.547 530 V N 1.820 121.753 119.914 0.031 0.000 2.572 530 V HA 0.109 4.257 4.120 0.046 0.000 0.291 530 V C 1.938 178.024 176.094 -0.012 0.000 1.039 530 V CA 0.515 62.842 62.300 0.045 0.000 1.055 530 V CB 0.813 32.694 31.823 0.097 0.000 0.969 530 V HN 0.389 nan 8.190 nan 0.000 0.482 531 I N 1.427 122.002 120.570 0.008 0.000 4.154 531 I HA 0.763 4.961 4.170 0.046 0.000 0.334 531 I C 0.690 176.813 176.117 0.011 0.000 1.371 531 I CA 0.347 61.619 61.300 -0.047 0.000 1.110 531 I CB 0.514 38.480 38.000 -0.056 0.000 1.085 531 I HN 0.708 nan 8.210 nan 0.000 0.398 532 G N 1.295 110.184 108.800 0.147 0.000 2.404 532 G HA2 0.273 4.261 3.960 0.046 0.000 0.253 532 G HA3 0.273 4.261 3.960 0.046 0.000 0.253 532 G C -1.970 173.056 174.900 0.210 0.000 1.253 532 G CA -0.172 45.062 45.100 0.223 0.000 0.917 532 G HN 0.375 nan 8.290 nan 0.000 0.480 533 Y N -2.234 118.071 120.300 0.007 0.000 2.588 533 Y HA 0.873 5.451 4.550 0.046 0.000 0.343 533 Y C -0.655 175.194 175.900 -0.084 0.000 1.065 533 Y CA -1.941 56.063 58.100 -0.161 0.000 1.038 533 Y CB 2.068 40.216 38.460 -0.520 0.000 1.297 533 Y HN 0.722 nan 8.280 nan 0.000 0.467 534 M N 4.181 123.849 119.600 0.112 0.000 2.072 534 M HA 0.587 5.095 4.480 0.046 0.000 0.331 534 M C -3.016 173.363 176.300 0.131 0.000 1.004 534 M CA -2.908 52.434 55.300 0.068 0.000 0.952 534 M CB 0.901 33.522 32.600 0.036 0.000 1.511 534 M HN 0.487 nan 8.290 nan 0.000 0.422 535 P HA 0.288 nan 4.420 nan 0.000 0.276 535 P C -1.171 176.169 177.300 0.067 0.000 1.253 535 P CA -0.134 63.047 63.100 0.135 0.000 0.766 535 P CB 0.211 32.006 31.700 0.158 0.000 0.845 536 I N 5.335 125.934 120.570 0.048 0.000 2.355 536 I HA 0.286 4.483 4.170 0.046 0.000 0.288 536 I C -2.119 174.015 176.117 0.027 0.000 0.999 536 I CA -3.099 58.220 61.300 0.032 0.000 1.163 536 I CB 0.853 38.870 38.000 0.028 0.000 1.316 536 I HN 0.150 nan 8.210 nan 0.000 0.454 537 P HA 0.126 nan 4.420 nan 0.000 0.265 537 P C -0.473 176.837 177.300 0.018 0.000 1.193 537 P CA -0.060 63.052 63.100 0.020 0.000 0.765 537 P CB 0.691 32.400 31.700 0.016 0.000 0.823 538 V N 3.265 123.189 119.914 0.016 0.000 2.357 538 V HA 0.608 4.756 4.120 0.046 0.000 0.284 538 V C 0.819 176.922 176.094 0.015 0.000 1.018 538 V CA -0.283 62.027 62.300 0.016 0.000 0.841 538 V CB 1.340 33.172 31.823 0.015 0.000 0.991 538 V HN 0.772 nan 8.190 nan 0.000 0.437 539 G N 2.631 111.440 108.800 0.015 0.000 2.509 539 G HA2 0.636 4.623 3.960 0.046 0.000 0.328 539 G HA3 0.636 4.623 3.960 0.046 0.000 0.328 539 G C -1.220 173.690 174.900 0.017 0.000 1.194 539 G CA -0.667 44.441 45.100 0.015 0.000 0.967 539 G HN 0.621 nan 8.290 nan 0.000 0.488 540 V N -0.101 119.824 119.914 0.018 0.000 2.540 540 V HA 0.757 4.905 4.120 0.046 0.000 0.302 540 V C -0.182 175.926 176.094 0.023 0.000 1.035 540 V CA -0.563 61.750 62.300 0.022 0.000 0.873 540 V CB 1.306 33.144 31.823 0.024 0.000 0.992 540 V HN 1.215 nan 8.190 nan 0.000 0.428 541 A N 4.830 127.667 122.820 0.027 0.000 2.287 541 A HA 1.008 5.356 4.320 0.046 0.000 0.317 541 A C 0.205 177.813 177.584 0.039 0.000 1.220 541 A CA 0.308 52.361 52.037 0.028 0.000 0.835 541 A CB 0.950 19.964 19.000 0.022 0.000 1.180 541 A HN 1.989 nan 8.150 nan 0.000 0.500 542 G N 1.950 110.772 108.800 0.037 0.000 2.315 542 G HA2 0.528 4.516 3.960 0.046 0.000 0.294 542 G HA3 0.528 4.516 3.960 0.046 0.000 0.294 542 G C -3.421 171.497 174.900 0.031 0.000 1.300 542 G CA -0.578 44.549 45.100 0.045 0.000 0.843 542 G HN 0.597 nan 8.290 nan 0.000 0.527 543 P HA 0.408 nan 4.420 nan 0.000 0.271 543 P C -0.675 176.659 177.300 0.057 0.000 1.216 543 P CA -0.282 62.841 63.100 0.038 0.000 0.776 543 P CB 1.529 33.235 31.700 0.011 0.000 0.881 544 L N 4.418 125.703 121.223 0.104 0.000 2.259 544 L HA 0.280 4.648 4.340 0.046 0.000 0.288 544 L C -0.634 176.326 176.870 0.150 0.000 1.051 544 L CA -0.484 54.432 54.840 0.127 0.000 0.824 544 L CB -0.068 42.087 42.059 0.159 0.000 1.206 544 L HN 0.346 nan 8.230 nan 0.000 0.429 545 C N 6.302 125.655 119.300 0.089 0.000 2.383 545 C HA 0.506 4.994 4.460 0.046 0.000 0.350 545 C C 0.014 175.066 174.990 0.104 0.000 1.173 545 C CA -0.577 58.483 59.018 0.070 0.000 1.645 545 C CB -1.110 26.650 27.740 0.034 0.000 2.221 545 C HN 0.691 nan 8.230 nan 0.000 0.528 546 L N 4.468 125.794 121.223 0.172 0.000 2.406 546 L HA 0.452 4.820 4.340 0.046 0.000 0.272 546 L C -0.271 176.713 176.870 0.189 0.000 0.980 546 L CA 0.494 55.450 54.840 0.193 0.000 0.831 546 L CB 0.874 43.092 42.059 0.264 0.000 1.253 546 L HN 0.669 nan 8.230 nan 0.000 0.406 547 D N 4.549 125.017 120.400 0.112 0.000 2.697 547 D HA -0.232 4.436 4.640 0.046 0.000 0.238 547 D C 0.296 176.634 176.300 0.063 0.000 1.152 547 D CA 1.275 55.327 54.000 0.087 0.000 0.666 547 D CB -0.369 40.493 40.800 0.104 0.000 1.037 547 D HN 0.978 nan 8.370 nan 0.000 0.423 548 E N -2.731 117.492 120.200 0.038 0.000 3.496 548 E HA -0.285 4.092 4.350 0.046 0.000 0.300 548 E C 0.258 176.840 176.600 -0.031 0.000 0.877 548 E CA 1.326 57.730 56.400 0.007 0.000 1.050 548 E CB -0.709 28.995 29.700 0.007 0.000 1.532 548 E HN 0.518 nan 8.360 nan 0.000 0.447 549 K N 0.195 120.564 120.400 -0.052 0.000 2.313 549 K HA 0.578 4.925 4.320 0.046 0.000 0.235 549 K C -0.343 176.097 176.600 -0.267 0.000 1.035 549 K CA -0.631 55.533 56.287 -0.206 0.000 0.868 549 K CB 1.493 33.790 32.500 -0.338 0.000 1.232 549 K HN -0.051 nan 8.250 nan 0.000 0.459 550 E N 0.594 120.525 120.200 -0.449 0.000 2.238 550 E HA 0.409 4.787 4.350 0.046 0.000 0.267 550 E C -1.490 174.765 176.600 -0.575 0.000 0.887 550 E CA -0.588 55.613 56.400 -0.331 0.000 0.769 550 E CB 1.363 30.962 29.700 -0.168 0.000 1.187 550 E HN 0.243 nan 8.360 nan 0.000 0.416 551 F N 1.413 121.364 119.950 0.001 0.000 2.547 551 F HA 0.263 4.819 4.527 0.048 0.000 0.316 551 F C -0.058 175.743 175.800 0.002 0.000 1.121 551 F CA -1.003 56.997 58.000 0.001 0.000 0.911 551 F CB 1.876 40.877 39.000 0.002 0.000 1.179 551 F HN 0.110 nan 8.300 nan 0.000 0.443 552 Q N 3.445 123.353 119.800 0.180 0.000 2.398 552 Q HA 0.349 4.716 4.340 0.046 0.000 0.251 552 Q C -0.744 175.321 176.000 0.109 0.000 0.999 552 Q CA -0.465 55.403 55.803 0.108 0.000 0.874 552 Q CB 2.002 30.778 28.738 0.063 0.000 1.215 552 Q HN 0.376 nan 8.270 nan 0.000 0.470 553 V N 6.038 126.004 119.914 0.088 0.000 2.385 553 V HA 0.253 4.400 4.120 0.046 0.000 0.269 553 V C -1.968 174.148 176.094 0.036 0.000 1.043 553 V CA -1.597 60.737 62.300 0.056 0.000 0.906 553 V CB 1.072 32.916 31.823 0.035 0.000 0.995 553 V HN 0.533 nan 8.190 nan 0.000 0.467 554 P HA 0.410 nan 4.420 nan 0.000 0.280 554 P C -0.906 176.406 177.300 0.021 0.000 1.244 554 P CA -0.399 62.715 63.100 0.024 0.000 0.784 554 P CB 0.891 32.605 31.700 0.023 0.000 0.913 555 M N 2.268 121.879 119.600 0.018 0.000 2.124 555 M HA 0.471 4.979 4.480 0.046 0.000 0.280 555 M C -0.536 175.773 176.300 0.016 0.000 0.954 555 M CA -0.634 54.675 55.300 0.015 0.000 0.958 555 M CB 2.436 35.039 32.600 0.006 0.000 1.611 555 M HN 0.271 nan 8.290 nan 0.000 0.449 556 A N 2.583 125.416 122.820 0.021 0.000 2.316 556 A HA 0.733 5.081 4.320 0.046 0.000 0.311 556 A C -0.176 177.419 177.584 0.017 0.000 1.339 556 A CA -0.239 51.811 52.037 0.021 0.000 0.960 556 A CB 0.474 19.490 19.000 0.026 0.000 1.152 556 A HN 0.739 nan 8.150 nan 0.000 0.547 557 T N 0.216 114.778 114.554 0.014 0.000 2.853 557 T HA 0.528 4.905 4.350 0.046 0.000 0.311 557 T C 0.560 175.267 174.700 0.012 0.000 1.307 557 T CA 0.360 62.467 62.100 0.011 0.000 1.019 557 T CB 1.407 70.278 68.868 0.006 0.000 1.264 557 T HN 0.957 nan 8.240 nan 0.000 0.497 558 T N -0.571 113.989 114.554 0.010 0.000 3.084 558 T HA 0.359 4.737 4.350 0.046 0.000 0.270 558 T C 0.343 175.049 174.700 0.010 0.000 1.008 558 T CA -0.262 61.844 62.100 0.009 0.000 0.900 558 T CB -0.031 68.842 68.868 0.008 0.000 1.084 558 T HN 0.609 nan 8.240 nan 0.000 0.538 559 E N 1.611 121.818 120.200 0.012 0.000 2.223 559 E HA 0.482 4.860 4.350 0.046 0.000 0.282 559 E C 0.628 177.239 176.600 0.018 0.000 1.046 559 E CA -0.679 55.730 56.400 0.016 0.000 0.857 559 E CB 0.369 30.082 29.700 0.022 0.000 1.055 559 E HN 0.472 nan 8.360 nan 0.000 0.409 560 G N 2.897 111.707 108.800 0.016 0.000 2.353 560 G HA2 0.027 4.014 3.960 0.046 0.000 0.239 560 G HA3 0.027 4.014 3.960 0.046 0.000 0.239 560 G C 0.517 175.430 174.900 0.020 0.000 1.295 560 G CA 0.024 45.133 45.100 0.015 0.000 0.884 560 G HN 0.946 nan 8.290 nan 0.000 0.537 561 C N 1.075 120.386 119.300 0.019 0.000 5.538 561 C HA -0.193 4.295 4.460 0.046 0.000 0.254 561 C C 2.342 177.352 174.990 0.034 0.000 1.712 561 C CA 0.554 59.585 59.018 0.022 0.000 1.530 561 C CB -1.987 25.765 27.740 0.019 0.000 2.410 561 C HN 0.868 nan 8.230 nan 0.000 0.564 562 L N 1.504 122.751 121.223 0.041 0.000 2.017 562 L HA -0.055 4.313 4.340 0.046 0.000 0.208 562 L C 2.239 179.136 176.870 0.044 0.000 1.073 562 L CA 2.701 57.577 54.840 0.059 0.000 0.745 562 L CB -0.603 41.483 42.059 0.045 0.000 0.894 562 L HN 0.341 nan 8.230 nan 0.000 0.432 563 V N 0.015 119.945 119.914 0.027 0.000 2.358 563 V HA -0.240 3.908 4.120 0.046 0.000 0.246 563 V C 2.798 178.906 176.094 0.023 0.000 1.047 563 V CA 1.493 63.806 62.300 0.020 0.000 1.035 563 V CB -1.296 30.537 31.823 0.016 0.000 0.658 563 V HN 0.612 nan 8.190 nan 0.000 0.452 564 A N -0.631 122.203 122.820 0.022 0.000 1.883 564 A HA -0.259 4.089 4.320 0.046 0.000 0.217 564 A C 2.570 180.168 177.584 0.023 0.000 1.186 564 A CA 2.383 54.431 52.037 0.018 0.000 0.624 564 A CB -0.879 18.129 19.000 0.012 0.000 0.822 564 A HN 0.475 nan 8.150 nan 0.000 0.444 565 S N -1.118 114.602 115.700 0.034 0.000 2.356 565 S HA -0.144 4.354 4.470 0.046 0.000 0.223 565 S C 2.069 176.701 174.600 0.053 0.000 1.032 565 S CA 2.202 60.428 58.200 0.044 0.000 1.005 565 S CB -0.600 62.639 63.200 0.065 0.000 0.867 565 S HN 0.630 nan 8.310 nan 0.000 0.449 566 T N 2.277 116.865 114.554 0.056 0.000 2.788 566 T HA -0.071 4.307 4.350 0.046 0.000 0.268 566 T C 1.822 176.541 174.700 0.030 0.000 1.044 566 T CA 1.222 63.348 62.100 0.043 0.000 1.139 566 T CB -0.590 68.290 68.868 0.019 0.000 0.867 566 T HN 0.538 nan 8.240 nan 0.000 0.454 567 N N 0.955 119.671 118.700 0.027 0.000 2.166 567 N HA -0.139 4.629 4.740 0.046 0.000 0.186 567 N C 2.173 177.696 175.510 0.021 0.000 1.019 567 N CA 0.926 53.989 53.050 0.023 0.000 0.856 567 N CB -0.054 38.445 38.487 0.019 0.000 0.993 567 N HN 0.332 nan 8.380 nan 0.000 0.426 568 R N 0.172 120.684 120.500 0.020 0.000 2.075 568 R HA -0.064 4.303 4.340 0.046 0.000 0.232 568 R C 2.271 178.582 176.300 0.018 0.000 1.126 568 R CA 1.502 57.611 56.100 0.016 0.000 0.963 568 R CB -0.544 29.764 30.300 0.013 0.000 0.858 568 R HN 0.222 nan 8.270 nan 0.000 0.435 569 G N 0.338 109.153 108.800 0.024 0.000 2.440 569 G HA2 -0.293 3.695 3.960 0.046 0.000 0.218 569 G HA3 -0.293 3.695 3.960 0.046 0.000 0.218 569 G C 1.537 176.449 174.900 0.019 0.000 1.154 569 G CA 1.023 46.136 45.100 0.023 0.000 0.767 569 G HN 0.436 nan 8.290 nan 0.000 0.552 570 C N -0.155 119.158 119.300 0.023 0.000 2.425 570 C HA 0.045 4.533 4.460 0.046 0.000 0.277 570 C C 2.842 177.845 174.990 0.022 0.000 1.280 570 C CA 0.978 60.011 59.018 0.026 0.000 1.744 570 C CB -0.729 27.030 27.740 0.032 0.000 1.989 570 C HN 0.534 nan 8.230 nan 0.000 0.491 571 R N 1.718 122.229 120.500 0.018 0.000 2.075 571 R HA -0.014 4.353 4.340 0.046 0.000 0.232 571 R C 2.166 178.473 176.300 0.011 0.000 1.126 571 R CA 1.971 58.079 56.100 0.013 0.000 0.963 571 R CB -0.717 29.589 30.300 0.011 0.000 0.858 571 R HN 0.403 nan 8.270 nan 0.000 0.435 572 A N 0.469 123.295 122.820 0.011 0.000 1.908 572 A HA -0.121 4.227 4.320 0.046 0.000 0.218 572 A C 2.271 179.860 177.584 0.008 0.000 1.181 572 A CA 1.710 53.752 52.037 0.008 0.000 0.627 572 A CB -0.625 18.379 19.000 0.007 0.000 0.818 572 A HN 0.392 nan 8.150 nan 0.000 0.445 573 I N -0.423 120.153 120.570 0.009 0.000 2.252 573 I HA -0.182 4.016 4.170 0.046 0.000 0.245 573 I C 2.682 178.808 176.117 0.014 0.000 1.102 573 I CA 1.095 62.400 61.300 0.009 0.000 1.385 573 I CB -0.510 37.497 38.000 0.012 0.000 1.064 573 I HN 0.395 nan 8.210 nan 0.000 0.414 574 G N 0.770 109.580 108.800 0.016 0.000 2.418 574 G HA2 -0.184 3.804 3.960 0.046 0.000 0.217 574 G HA3 -0.184 3.804 3.960 0.046 0.000 0.217 574 G C 1.673 176.580 174.900 0.011 0.000 1.158 574 G CA 0.469 45.578 45.100 0.015 0.000 0.771 574 G HN 0.284 nan 8.290 nan 0.000 0.545 575 L N 0.634 121.863 121.223 0.010 0.000 2.395 575 L HA 0.136 4.504 4.340 0.046 0.000 0.218 575 L C 2.563 179.440 176.870 0.011 0.000 1.130 575 L CA 0.510 55.355 54.840 0.009 0.000 0.826 575 L CB 0.026 42.089 42.059 0.008 0.000 0.941 575 L HN 0.309 nan 8.230 nan 0.000 0.451 576 G N -1.377 107.430 108.800 0.012 0.000 3.383 576 G HA2 0.330 4.317 3.960 0.046 0.000 0.251 576 G HA3 0.330 4.317 3.960 0.046 0.000 0.251 576 G C 1.170 176.081 174.900 0.018 0.000 1.203 576 G CA 0.409 45.518 45.100 0.015 0.000 0.852 576 G HN 0.424 nan 8.290 nan 0.000 0.531 577 G N -1.378 107.432 108.800 0.016 0.000 2.176 577 G HA2 0.251 4.239 3.960 0.046 0.000 0.253 577 G HA3 0.251 4.239 3.960 0.046 0.000 0.253 577 G C 0.984 175.896 174.900 0.020 0.000 0.979 577 G CA 0.532 45.642 45.100 0.017 0.000 0.641 577 G HN 2.165 nan 8.290 nan 0.000 0.530 578 G N -1.136 107.676 108.800 0.020 0.000 2.756 578 G HA2 0.463 4.451 3.960 0.046 0.000 0.678 578 G HA3 0.463 4.451 3.960 0.046 0.000 0.678 578 G C 0.136 175.051 174.900 0.026 0.000 1.349 578 G CA 0.785 45.900 45.100 0.025 0.000 0.847 578 G HN 2.202 nan 8.290 nan 0.000 0.548 579 A N -0.189 122.650 122.820 0.032 0.000 2.294 579 A HA 0.942 5.290 4.320 0.046 0.000 0.330 579 A C 0.459 178.066 177.584 0.038 0.000 1.133 579 A CA 0.556 52.608 52.037 0.025 0.000 0.836 579 A CB 1.450 20.460 19.000 0.017 0.000 1.190 579 A HN 1.906 nan 8.150 nan 0.000 0.492 580 S N 0.056 115.776 115.700 0.033 0.000 2.526 580 S HA 0.773 5.271 4.470 0.046 0.000 0.293 580 S C -0.403 174.215 174.600 0.031 0.000 1.092 580 S CA -0.350 57.874 58.200 0.040 0.000 0.980 580 S CB 1.621 64.847 63.200 0.044 0.000 1.048 580 S HN 1.361 nan 8.310 nan 0.000 0.483 581 S N 2.318 118.036 115.700 0.030 0.000 2.564 581 S HA 0.778 5.275 4.470 0.046 0.000 0.274 581 S C -1.467 173.143 174.600 0.017 0.000 1.124 581 S CA -1.120 57.091 58.200 0.018 0.000 0.869 581 S CB 1.528 64.732 63.200 0.006 0.000 1.105 581 S HN 0.521 nan 8.310 nan 0.000 0.472 582 R N 1.076 121.582 120.500 0.010 0.000 2.686 582 R HA 0.562 4.930 4.340 0.046 0.000 0.286 582 R C -1.356 174.942 176.300 -0.003 0.000 0.969 582 R CA -0.798 55.305 56.100 0.006 0.000 0.898 582 R CB 1.957 32.261 30.300 0.007 0.000 1.183 582 R HN 0.618 nan 8.270 nan 0.000 0.456 583 V N 4.976 124.888 119.914 -0.005 0.000 2.408 583 V HA 0.147 4.295 4.120 0.046 0.000 0.267 583 V C 1.586 177.672 176.094 -0.012 0.000 1.047 583 V CA -0.019 62.275 62.300 -0.010 0.000 0.937 583 V CB 0.980 32.797 31.823 -0.010 0.000 0.999 583 V HN 0.641 nan 8.190 nan 0.000 0.472 584 L N 4.040 125.251 121.223 -0.019 0.000 2.202 584 L HA 0.442 4.809 4.340 0.046 0.000 0.205 584 L C 0.982 177.837 176.870 -0.025 0.000 1.083 584 L CA 0.974 55.799 54.840 -0.026 0.000 0.790 584 L CB -0.053 41.982 42.059 -0.040 0.000 0.942 584 L HN 0.730 nan 8.230 nan 0.000 0.452 585 A N -1.076 121.729 122.820 -0.024 0.000 2.587 585 A HA 0.624 4.972 4.320 0.046 0.000 0.293 585 A C -1.836 175.741 177.584 -0.012 0.000 1.087 585 A CA -0.365 51.660 52.037 -0.020 0.000 0.692 585 A CB 1.880 20.863 19.000 -0.030 0.000 1.291 585 A HN -0.021 nan 8.150 nan 0.000 0.407 586 D N -0.207 120.191 120.400 -0.004 0.000 2.470 586 D HA 0.540 5.208 4.640 0.046 0.000 0.233 586 D C -0.609 175.700 176.300 0.015 0.000 1.372 586 D CA 0.838 54.840 54.000 0.002 0.000 0.994 586 D CB 1.383 42.182 40.800 -0.000 0.000 1.377 586 D HN 1.382 nan 8.370 nan 0.000 0.586 587 G N 2.386 111.198 108.800 0.021 0.000 2.139 587 G HA2 0.368 4.356 3.960 0.046 0.000 0.315 587 G HA3 0.368 4.356 3.960 0.046 0.000 0.315 587 G C -0.868 174.061 174.900 0.048 0.000 1.599 587 G CA -0.905 44.220 45.100 0.042 0.000 0.960 587 G HN 0.331 nan 8.290 nan 0.000 0.615 588 M N 2.615 122.254 119.600 0.065 0.000 2.243 588 M HA 0.666 5.174 4.480 0.046 0.000 0.341 588 M C 0.798 177.162 176.300 0.107 0.000 1.130 588 M CA -0.153 55.191 55.300 0.074 0.000 1.162 588 M CB 0.759 33.404 32.600 0.074 0.000 1.497 588 M HN 0.812 nan 8.290 nan 0.000 0.456 589 T N 2.128 116.742 114.554 0.100 0.000 2.930 589 T HA 0.885 5.263 4.350 0.046 0.000 0.290 589 T C -0.903 173.891 174.700 0.157 0.000 1.052 589 T CA -1.013 61.166 62.100 0.132 0.000 1.017 589 T CB 1.661 70.575 68.868 0.076 0.000 1.137 589 T HN 0.761 nan 8.240 nan 0.000 0.511 590 R N -0.094 120.542 120.500 0.227 0.000 2.564 590 R HA 0.660 5.027 4.340 0.046 0.000 0.284 590 R C -0.472 176.024 176.300 0.327 0.000 1.031 590 R CA -0.465 55.772 56.100 0.229 0.000 0.904 590 R CB 1.673 32.093 30.300 0.200 0.000 1.199 590 R HN 1.115 nan 8.270 nan 0.000 0.443 591 G N 5.201 114.180 108.800 0.298 0.000 4.487 591 G HA2 0.329 4.317 3.960 0.046 0.000 0.339 591 G HA3 0.329 4.317 3.960 0.046 0.000 0.339 591 G C -2.482 172.651 174.900 0.389 0.000 1.482 591 G CA -1.219 44.123 45.100 0.403 0.000 1.069 591 G HN 0.463 nan 8.290 nan 0.000 0.515 592 P HA 0.129 nan 4.420 nan 0.000 0.270 592 P C -0.144 177.254 177.300 0.164 0.000 1.223 592 P CA -0.113 63.128 63.100 0.235 0.000 0.785 592 P CB 2.263 34.094 31.700 0.220 0.000 0.923 593 V N 3.667 123.600 119.914 0.031 0.000 2.384 593 V HA 0.385 4.532 4.120 0.046 0.000 0.287 593 V C 0.031 176.027 176.094 -0.163 0.000 1.020 593 V CA -0.662 61.487 62.300 -0.252 0.000 0.850 593 V CB 1.257 32.850 31.823 -0.383 0.000 0.987 593 V HN 0.448 nan 8.190 nan 0.000 0.436 594 V N 5.271 125.074 119.914 -0.185 0.000 3.193 594 V HA 0.797 4.945 4.120 0.046 0.000 0.320 594 V C -0.441 175.567 176.094 -0.144 0.000 1.112 594 V CA -0.997 61.242 62.300 -0.102 0.000 1.026 594 V CB 2.040 33.844 31.823 -0.030 0.000 1.128 594 V HN 0.915 nan 8.190 nan 0.000 0.452 595 R N 1.522 121.973 120.500 -0.081 0.000 2.621 595 R HA 0.657 5.025 4.340 0.046 0.000 0.284 595 R C -1.633 174.642 176.300 -0.042 0.000 0.998 595 R CA -0.816 55.240 56.100 -0.073 0.000 0.895 595 R CB 1.983 32.252 30.300 -0.053 0.000 1.195 595 R HN 0.536 nan 8.270 nan 0.000 0.450 596 L N 2.437 123.632 121.223 -0.047 0.000 2.331 596 L HA 0.434 4.802 4.340 0.046 0.000 0.268 596 L C -1.464 175.398 176.870 -0.014 0.000 1.015 596 L CA -2.467 52.357 54.840 -0.028 0.000 0.807 596 L CB 1.292 43.320 42.059 -0.052 0.000 1.293 596 L HN 0.316 nan 8.230 nan 0.000 0.451 597 P HA -0.055 nan 4.420 nan 0.000 0.216 597 P C 0.034 177.333 177.300 -0.001 0.000 1.150 597 P CA 1.367 64.469 63.100 0.003 0.000 0.837 597 P CB 0.325 32.032 31.700 0.011 0.000 0.786 598 R N -2.616 117.882 120.500 -0.004 0.000 2.867 598 R HA 0.571 4.938 4.340 0.046 0.000 0.268 598 R C 0.924 177.216 176.300 -0.013 0.000 1.014 598 R CA -0.552 55.545 56.100 -0.004 0.000 0.946 598 R CB 0.364 30.665 30.300 0.002 0.000 1.208 598 R HN -0.164 nan 8.270 nan 0.000 0.477 599 A N 0.211 123.026 122.820 -0.009 0.000 1.969 599 A HA -0.109 4.238 4.320 0.046 0.000 0.218 599 A C 1.772 179.348 177.584 -0.013 0.000 1.169 599 A CA 1.485 53.515 52.037 -0.012 0.000 0.635 599 A CB -0.615 18.383 19.000 -0.003 0.000 0.810 599 A HN 0.699 nan 8.150 nan 0.000 0.445 600 C N -0.198 119.099 119.300 -0.005 0.000 2.435 600 C HA -0.050 4.438 4.460 0.046 0.000 0.279 600 C C 2.184 177.172 174.990 -0.003 0.000 1.321 600 C CA 0.813 59.831 59.018 0.001 0.000 1.752 600 C CB -0.968 26.778 27.740 0.010 0.000 1.959 600 C HN 0.593 nan 8.230 nan 0.000 0.500 601 D N 1.258 121.652 120.400 -0.011 0.000 2.123 601 D HA -0.084 4.584 4.640 0.046 0.000 0.200 601 D C 2.325 178.570 176.300 -0.092 0.000 0.976 601 D CA 1.826 55.813 54.000 -0.022 0.000 0.831 601 D CB -0.609 40.188 40.800 -0.006 0.000 0.974 601 D HN 0.604 nan 8.370 nan 0.000 0.469 602 S N 1.139 116.787 115.700 -0.086 0.000 2.399 602 S HA -0.079 4.419 4.470 0.046 0.000 0.231 602 S C 2.200 176.738 174.600 -0.104 0.000 1.022 602 S CA 1.163 59.293 58.200 -0.117 0.000 0.983 602 S CB -0.289 62.860 63.200 -0.085 0.000 0.803 602 S HN 0.225 nan 8.310 nan 0.000 0.480 603 A N 1.768 124.553 122.820 -0.059 0.000 1.902 603 A HA -0.105 4.243 4.320 0.046 0.000 0.217 603 A C 2.211 179.777 177.584 -0.031 0.000 1.181 603 A CA 1.592 53.609 52.037 -0.034 0.000 0.623 603 A CB -0.873 18.120 19.000 -0.011 0.000 0.818 603 A HN 0.694 nan 8.150 nan 0.000 0.443 604 E N -0.200 119.980 120.200 -0.034 0.000 2.110 604 E HA -0.130 4.248 4.350 0.046 0.000 0.193 604 E C 1.825 178.379 176.600 -0.077 0.000 0.988 604 E CA 1.416 57.823 56.400 0.012 0.000 0.804 604 E CB -0.078 29.669 29.700 0.079 0.000 0.745 604 E HN 0.360 nan 8.360 nan 0.000 0.458 605 V N 1.319 121.022 119.914 -0.351 0.000 2.427 605 V HA -0.217 3.931 4.120 0.046 0.000 0.248 605 V C 2.446 178.469 176.094 -0.119 0.000 1.051 605 V CA 1.947 63.903 62.300 -0.574 0.000 1.048 605 V CB -0.465 30.928 31.823 -0.716 0.000 0.666 605 V HN 0.245 nan 8.190 nan 0.000 0.456 606 K N 0.710 121.066 120.400 -0.074 0.000 2.025 606 K HA -0.150 4.198 4.320 0.046 0.000 0.207 606 K C 2.200 178.815 176.600 0.025 0.000 1.049 606 K CA 1.581 57.857 56.287 -0.018 0.000 0.933 606 K CB -0.362 32.118 32.500 -0.033 0.000 0.714 606 K HN 0.389 nan 8.250 nan 0.000 0.438 607 A N 0.354 123.201 122.820 0.045 0.000 1.933 607 A HA -0.186 4.162 4.320 0.046 0.000 0.218 607 A C 1.937 179.593 177.584 0.121 0.000 1.175 607 A CA 1.407 53.482 52.037 0.064 0.000 0.628 607 A CB -1.051 17.993 19.000 0.072 0.000 0.814 607 A HN 0.736 nan 8.150 nan 0.000 0.444 608 W N 0.464 121.772 121.300 0.014 0.000 2.388 608 W HA -0.091 4.597 4.660 0.046 0.000 0.294 608 W C 1.630 178.171 176.519 0.037 0.000 1.212 608 W CA 1.704 59.091 57.345 0.070 0.000 1.271 608 W CB -0.171 29.425 29.460 0.227 0.000 1.126 608 W HN 0.244 nan 8.180 nan 0.000 0.535 609 L N 0.231 121.593 121.223 0.233 0.000 2.275 609 L HA -0.122 4.246 4.340 0.046 0.000 0.215 609 L C 2.017 178.858 176.870 -0.048 0.000 1.119 609 L CA 1.298 56.191 54.840 0.088 0.000 0.790 609 L CB -0.589 41.557 42.059 0.146 0.000 0.919 609 L HN -0.029 nan 8.230 nan 0.000 0.443 610 E N -0.678 119.483 120.200 -0.066 0.000 2.371 610 E HA -0.046 4.332 4.350 0.046 0.000 0.194 610 E C 0.837 177.356 176.600 -0.134 0.000 1.012 610 E CA 0.343 56.674 56.400 -0.115 0.000 0.860 610 E CB 0.236 29.883 29.700 -0.089 0.000 0.811 610 E HN 0.446 nan 8.360 nan 0.000 0.502 611 T N -1.391 113.067 114.554 -0.159 0.000 2.898 611 T HA 0.041 4.419 4.350 0.046 0.000 0.301 611 T C 1.482 176.078 174.700 -0.172 0.000 1.049 611 T CA -0.032 61.962 62.100 -0.176 0.000 1.095 611 T CB 1.667 70.396 68.868 -0.231 0.000 0.976 611 T HN 0.030 nan 8.240 nan 0.000 0.539 612 S N 1.008 116.636 115.700 -0.120 0.000 2.368 612 S HA -0.189 4.309 4.470 0.046 0.000 0.225 612 S C 1.788 176.340 174.600 -0.081 0.000 1.030 612 S CA 0.978 59.143 58.200 -0.058 0.000 0.999 612 S CB -0.600 62.575 63.200 -0.042 0.000 0.844 612 S HN 0.912 nan 8.310 nan 0.000 0.459 613 E N 1.825 121.924 120.200 -0.168 0.000 2.158 613 E HA 0.015 4.393 4.350 0.046 0.000 0.191 613 E C 2.181 178.543 176.600 -0.396 0.000 0.982 613 E CA 1.130 57.411 56.400 -0.199 0.000 0.823 613 E CB -1.142 28.472 29.700 -0.145 0.000 0.766 613 E HN 0.576 nan 8.360 nan 0.000 0.468 614 G N 0.867 109.232 108.800 -0.726 0.000 2.402 614 G HA2 -0.264 3.724 3.960 0.046 0.000 0.216 614 G HA3 -0.264 3.724 3.960 0.046 0.000 0.216 614 G C 1.338 175.786 174.900 -0.753 0.000 1.162 614 G CA 0.692 44.904 45.100 -1.481 0.000 0.777 614 G HN 0.335 nan 8.290 nan 0.000 0.539 615 F N 2.381 122.042 119.950 -0.482 0.000 2.293 615 F HA 0.234 4.789 4.527 0.046 0.000 0.300 615 F C 2.600 178.315 175.800 -0.142 0.000 1.086 615 F CA 0.932 58.788 58.000 -0.240 0.000 1.375 615 F CB -0.052 38.835 39.000 -0.188 0.000 1.045 615 F HN 0.207 nan 8.300 nan 0.000 0.516 616 A N -0.448 122.232 122.820 -0.233 0.000 1.968 616 A HA -0.033 4.315 4.320 0.046 0.000 0.217 616 A C 2.282 179.754 177.584 -0.187 0.000 1.169 616 A CA 1.536 53.437 52.037 -0.227 0.000 0.638 616 A CB -1.196 17.752 19.000 -0.087 0.000 0.812 616 A HN 0.246 nan 8.150 nan 0.000 0.446 617 V N 0.472 120.299 119.914 -0.146 0.000 2.379 617 V HA -0.190 3.958 4.120 0.046 0.000 0.245 617 V C 2.389 178.501 176.094 0.031 0.000 1.044 617 V CA 1.543 63.837 62.300 -0.009 0.000 1.036 617 V CB -0.474 31.386 31.823 0.061 0.000 0.664 617 V HN 0.502 nan 8.190 nan 0.000 0.453 618 I N 0.199 120.760 120.570 -0.015 0.000 2.252 618 I HA -0.201 3.997 4.170 0.046 0.000 0.245 618 I C 2.406 178.520 176.117 -0.007 0.000 1.102 618 I CA 1.642 62.991 61.300 0.082 0.000 1.385 618 I CB -1.110 36.979 38.000 0.148 0.000 1.064 618 I HN 0.373 nan 8.210 nan 0.000 0.414 619 K N 1.198 121.410 120.400 -0.314 0.000 2.097 619 K HA -0.237 4.110 4.320 0.046 0.000 0.206 619 K C 2.082 178.663 176.600 -0.032 0.000 1.049 619 K CA 1.663 57.766 56.287 -0.308 0.000 0.933 619 K CB -0.030 32.078 32.500 -0.654 0.000 0.717 619 K HN 0.255 nan 8.250 nan 0.000 0.442 620 E N -0.351 119.829 120.200 -0.033 0.000 2.106 620 E HA -0.166 4.212 4.350 0.046 0.000 0.192 620 E C 1.721 178.365 176.600 0.074 0.000 0.984 620 E CA 0.990 57.406 56.400 0.027 0.000 0.806 620 E CB -0.081 29.632 29.700 0.022 0.000 0.750 620 E HN 0.451 nan 8.360 nan 0.000 0.458 621 A N 0.265 123.148 122.820 0.105 0.000 1.929 621 A HA -0.126 4.222 4.320 0.046 0.000 0.216 621 A C 1.935 179.589 177.584 0.118 0.000 1.176 621 A CA 0.875 52.979 52.037 0.112 0.000 0.628 621 A CB -0.722 18.364 19.000 0.144 0.000 0.816 621 A HN 0.468 nan 8.150 nan 0.000 0.444 622 F N 1.143 121.108 119.950 0.025 0.000 2.102 622 F HA -0.169 4.386 4.527 0.046 0.000 0.298 622 F C 1.513 177.325 175.800 0.019 0.000 1.105 622 F CA 2.143 60.158 58.000 0.026 0.000 1.239 622 F CB -0.037 39.008 39.000 0.074 0.000 0.991 622 F HN 0.228 nan 8.300 nan 0.000 0.474 623 D N -0.618 119.930 120.400 0.247 0.000 2.312 623 D HA -0.092 4.576 4.640 0.046 0.000 0.211 623 D C 2.394 178.715 176.300 0.036 0.000 0.964 623 D CA 1.171 55.266 54.000 0.157 0.000 0.877 623 D CB -0.393 40.496 40.800 0.150 0.000 0.924 623 D HN 0.353 nan 8.370 nan 0.000 0.515 624 S N -0.465 115.243 115.700 0.014 0.000 2.481 624 S HA -0.127 4.371 4.470 0.046 0.000 0.231 624 S C 1.919 176.489 174.600 -0.049 0.000 0.996 624 S CA 1.327 59.520 58.200 -0.012 0.000 0.942 624 S CB -0.663 62.537 63.200 0.000 0.000 0.768 624 S HN 0.324 nan 8.310 nan 0.000 0.520 625 T N -0.926 113.572 114.554 -0.093 0.000 3.043 625 T HA 0.250 4.628 4.350 0.046 0.000 0.263 625 T C 0.801 175.438 174.700 -0.106 0.000 1.094 625 T CA 0.479 62.506 62.100 -0.122 0.000 1.127 625 T CB -0.369 68.374 68.868 -0.208 0.000 0.905 625 T HN 0.722 nan 8.240 nan 0.000 0.490 626 S N 0.318 115.961 115.700 -0.094 0.000 2.595 626 S HA 0.376 4.874 4.470 0.046 0.000 0.270 626 S C 0.589 175.129 174.600 -0.100 0.000 1.145 626 S CA -0.576 57.572 58.200 -0.087 0.000 0.825 626 S CB 1.468 64.635 63.200 -0.055 0.000 1.107 626 S HN 0.422 nan 8.310 nan 0.000 0.461 627 R N 0.278 120.649 120.500 -0.215 0.000 2.148 627 R HA 0.154 4.522 4.340 0.046 0.000 0.223 627 R C 0.920 177.057 176.300 -0.272 0.000 1.088 627 R CA 1.450 57.366 56.100 -0.307 0.000 0.985 627 R CB -0.632 29.382 30.300 -0.477 0.000 0.880 627 R HN 0.613 nan 8.270 nan 0.000 0.451 628 F N 1.366 121.332 119.950 0.027 0.000 2.754 628 F HA 0.343 4.899 4.527 0.048 0.000 0.297 628 F C 1.109 176.960 175.800 0.085 0.000 1.122 628 F CA -0.365 57.663 58.000 0.048 0.000 1.400 628 F CB 0.328 39.351 39.000 0.040 0.000 1.117 628 F HN 0.049 nan 8.300 nan 0.000 0.587 629 A N 1.458 124.409 122.820 0.219 0.000 2.489 629 A HA 0.363 4.711 4.320 0.046 0.000 0.289 629 A C -0.040 177.736 177.584 0.321 0.000 1.216 629 A CA 0.062 52.257 52.037 0.264 0.000 0.883 629 A CB -0.314 18.716 19.000 0.050 0.000 1.110 629 A HN 0.199 nan 8.150 nan 0.000 0.523 630 R N 2.197 122.899 120.500 0.338 0.000 2.412 630 R HA 0.396 4.764 4.340 0.046 0.000 0.304 630 R C -1.110 175.292 176.300 0.171 0.000 1.066 630 R CA -0.634 55.606 56.100 0.233 0.000 0.923 630 R CB 0.815 31.215 30.300 0.167 0.000 1.156 630 R HN 0.666 nan 8.270 nan 0.000 0.513 631 L N 3.196 124.464 121.223 0.075 0.000 2.410 631 L HA 0.234 4.602 4.340 0.046 0.000 0.273 631 L C 0.047 176.973 176.870 0.093 0.000 1.144 631 L CA 0.695 55.448 54.840 -0.145 0.000 0.863 631 L CB 0.617 42.437 42.059 -0.398 0.000 1.140 631 L HN 0.628 nan 8.230 nan 0.000 0.463 632 Q N 2.359 122.208 119.800 0.081 0.000 2.189 632 Q HA 0.265 4.633 4.340 0.046 0.000 0.193 632 Q C -0.403 175.649 176.000 0.087 0.000 1.034 632 Q CA -0.988 54.877 55.803 0.104 0.000 1.062 632 Q CB 0.418 29.176 28.738 0.034 0.000 1.118 632 Q HN 0.412 nan 8.270 nan 0.000 0.569 633 K N 0.902 121.240 120.400 -0.103 0.000 2.530 633 K HA -0.052 4.296 4.320 0.046 0.000 0.280 633 K C -1.124 175.351 176.600 -0.209 0.000 1.004 633 K CA 0.180 56.272 56.287 -0.324 0.000 1.071 633 K CB -0.079 32.269 32.500 -0.254 0.000 0.876 633 K HN 0.302 nan 8.250 nan 0.000 0.487 634 L N 4.712 125.761 121.223 -0.290 0.000 2.349 634 L HA 0.231 4.599 4.340 0.046 0.000 0.275 634 L C -0.379 176.423 176.870 -0.113 0.000 1.115 634 L CA 0.163 54.903 54.840 -0.166 0.000 0.820 634 L CB 0.529 42.493 42.059 -0.157 0.000 1.135 634 L HN 0.766 nan 8.230 nan 0.000 0.445 635 H N 1.641 120.658 119.070 -0.087 0.000 2.476 635 H HA 0.545 5.130 4.556 0.047 0.000 0.328 635 H C -0.844 174.549 175.328 0.109 0.000 1.073 635 H CA -0.264 55.787 56.048 0.005 0.000 1.229 635 H CB 0.924 30.700 29.762 0.023 0.000 1.432 635 H HN 0.618 nan 8.280 nan 0.000 0.477 636 T N 3.152 117.808 114.554 0.171 0.000 2.876 636 T HA 0.383 4.761 4.350 0.046 0.000 0.289 636 T C -1.191 173.615 174.700 0.177 0.000 1.014 636 T CA -0.760 61.433 62.100 0.154 0.000 0.986 636 T CB 1.351 70.218 68.868 -0.002 0.000 1.021 636 T HN 0.530 nan 8.240 nan 0.000 0.458 637 S N 2.827 118.557 115.700 0.050 0.000 2.575 637 S HA 0.692 5.189 4.470 0.046 0.000 0.278 637 S C -1.120 173.497 174.600 0.028 0.000 1.139 637 S CA -0.699 57.508 58.200 0.012 0.000 0.954 637 S CB 0.578 63.715 63.200 -0.106 0.000 1.054 637 S HN 0.612 nan 8.310 nan 0.000 0.483 638 I N 3.615 124.207 120.570 0.038 0.000 2.392 638 I HA 0.639 4.837 4.170 0.046 0.000 0.295 638 I C 0.088 176.249 176.117 0.072 0.000 0.985 638 I CA -0.542 60.785 61.300 0.044 0.000 1.221 638 I CB 1.748 39.754 38.000 0.009 0.000 1.366 638 I HN 0.831 nan 8.210 nan 0.000 0.467 639 A N 5.302 128.189 122.820 0.110 0.000 2.893 639 A HA 0.671 5.019 4.320 0.046 0.000 0.333 639 A C 0.400 178.023 177.584 0.065 0.000 1.152 639 A CA 0.137 52.237 52.037 0.105 0.000 0.782 639 A CB 0.245 19.361 19.000 0.193 0.000 1.108 639 A HN 1.063 nan 8.150 nan 0.000 0.469 640 G N 2.832 111.652 108.800 0.033 0.000 2.565 640 G HA2 -0.387 3.601 3.960 0.046 0.000 0.295 640 G HA3 -0.387 3.601 3.960 0.046 0.000 0.295 640 G C 1.139 176.039 174.900 -0.001 0.000 1.165 640 G CA 0.832 45.941 45.100 0.016 0.000 0.977 640 G HN 1.518 nan 8.290 nan 0.000 0.546 641 R N 1.293 121.787 120.500 -0.009 0.000 2.299 641 R HA 0.157 4.524 4.340 0.046 0.000 0.197 641 R C 0.374 176.638 176.300 -0.060 0.000 0.971 641 R CA 0.534 56.616 56.100 -0.029 0.000 1.030 641 R CB -0.274 30.013 30.300 -0.022 0.000 0.932 641 R HN 0.387 nan 8.270 nan 0.000 0.477 642 N N 1.644 120.307 118.700 -0.061 0.000 2.508 642 N HA 0.151 4.919 4.740 0.046 0.000 0.264 642 N C -1.062 174.331 175.510 -0.194 0.000 1.216 642 N CA -0.229 52.724 53.050 -0.163 0.000 0.943 642 N CB 1.371 39.774 38.487 -0.139 0.000 1.113 642 N HN 0.140 nan 8.380 nan 0.000 0.447 643 L N 2.738 123.749 121.223 -0.354 0.000 2.504 643 L HA 0.378 4.746 4.340 0.046 0.000 0.265 643 L C -1.851 174.786 176.870 -0.388 0.000 0.975 643 L CA -0.604 54.085 54.840 -0.253 0.000 0.864 643 L CB 0.531 42.498 42.059 -0.153 0.000 1.212 643 L HN 0.374 nan 8.230 nan 0.000 0.416 644 Y N 5.632 125.810 120.300 -0.204 0.000 2.327 644 Y HA 0.632 5.211 4.550 0.048 0.000 0.336 644 Y C 0.106 175.914 175.900 -0.154 0.000 1.035 644 Y CA -0.360 57.572 58.100 -0.280 0.000 1.165 644 Y CB 1.147 39.126 38.460 -0.801 0.000 1.181 644 Y HN 0.405 nan 8.280 nan 0.000 0.494 645 I N 4.039 124.719 120.570 0.183 0.000 2.418 645 I HA 0.409 4.607 4.170 0.046 0.000 0.287 645 I C -0.355 175.928 176.117 0.278 0.000 1.008 645 I CA -0.865 60.523 61.300 0.148 0.000 1.104 645 I CB 1.902 39.930 38.000 0.047 0.000 1.264 645 I HN 0.461 nan 8.210 nan 0.000 0.438 646 R N 5.908 126.545 120.500 0.228 0.000 2.233 646 R HA 0.448 4.816 4.340 0.046 0.000 0.334 646 R C -1.342 174.980 176.300 0.037 0.000 1.037 646 R CA -0.541 55.691 56.100 0.221 0.000 0.920 646 R CB 0.473 30.858 30.300 0.142 0.000 1.137 646 R HN 0.349 nan 8.270 nan 0.000 0.492 647 F N 2.349 122.379 119.950 0.134 0.000 2.438 647 F HA 0.219 4.774 4.527 0.046 0.000 0.356 647 F C 0.628 176.442 175.800 0.023 0.000 1.099 647 F CA 0.112 58.138 58.000 0.043 0.000 1.185 647 F CB 1.287 40.351 39.000 0.107 0.000 1.115 647 F HN 0.356 nan 8.300 nan 0.000 0.526 648 Q N 2.500 122.348 119.800 0.080 0.000 2.337 648 Q HA 0.622 4.990 4.340 0.046 0.000 0.270 648 Q C -1.213 174.814 176.000 0.045 0.000 1.043 648 Q CA -0.568 55.280 55.803 0.074 0.000 0.794 648 Q CB 2.007 30.768 28.738 0.039 0.000 1.281 648 Q HN 0.697 nan 8.270 nan 0.000 0.446 649 S N 2.950 118.724 115.700 0.123 0.000 2.535 649 S HA 0.498 4.995 4.470 0.046 0.000 0.272 649 S C -1.103 173.585 174.600 0.147 0.000 1.149 649 S CA -0.772 57.523 58.200 0.158 0.000 0.888 649 S CB 1.212 64.605 63.200 0.322 0.000 1.110 649 S HN 0.754 nan 8.310 nan 0.000 0.463 650 R N 1.235 121.806 120.500 0.118 0.000 2.905 650 R HA 0.332 4.700 4.340 0.046 0.000 0.273 650 R C 0.400 176.759 176.300 0.099 0.000 1.033 650 R CA 0.716 56.864 56.100 0.080 0.000 1.182 650 R CB 0.241 30.578 30.300 0.062 0.000 1.097 650 R HN 0.833 nan 8.270 nan 0.000 0.504 651 S N -1.111 114.591 115.700 0.002 0.000 2.865 651 S HA 0.243 4.741 4.470 0.046 0.000 0.240 651 S C 0.544 174.949 174.600 -0.325 0.000 0.795 651 S CA -0.208 57.977 58.200 -0.025 0.000 1.073 651 S CB 0.436 63.650 63.200 0.023 0.000 1.393 651 S HN 1.134 nan 8.310 nan 0.000 0.491 652 G N 2.893 111.299 108.800 -0.657 0.000 2.574 652 G HA2 -0.310 3.678 3.960 0.046 0.000 0.286 652 G HA3 -0.310 3.678 3.960 0.046 0.000 0.286 652 G C 0.057 174.677 174.900 -0.466 0.000 1.212 652 G CA 0.715 45.178 45.100 -1.062 0.000 0.979 652 G HN 0.500 nan 8.290 nan 0.000 0.557 653 D N 1.782 121.954 120.400 -0.379 0.000 2.349 653 D HA 0.405 5.072 4.640 0.046 0.000 0.214 653 D C 1.328 177.541 176.300 -0.145 0.000 1.063 653 D CA 0.762 54.644 54.000 -0.196 0.000 0.847 653 D CB 0.236 40.953 40.800 -0.138 0.000 0.933 653 D HN 0.757 nan 8.370 nan 0.000 0.513 654 A N 1.239 123.968 122.820 -0.153 0.000 2.371 654 A HA 0.162 4.510 4.320 0.046 0.000 0.257 654 A C 1.376 178.919 177.584 -0.068 0.000 1.089 654 A CA -0.369 51.618 52.037 -0.083 0.000 0.794 654 A CB 0.947 19.921 19.000 -0.043 0.000 1.029 654 A HN 0.007 nan 8.150 nan 0.000 0.488 655 M N 1.676 121.245 119.600 -0.052 0.000 2.149 655 M HA -0.057 4.451 4.480 0.046 0.000 0.261 655 M C 1.310 177.606 176.300 -0.006 0.000 1.064 655 M CA 2.616 57.894 55.300 -0.037 0.000 1.102 655 M CB -0.756 31.820 32.600 -0.041 0.000 1.369 655 M HN 1.691 nan 8.290 nan 0.000 0.408 656 G N -0.844 107.959 108.800 0.004 0.000 2.163 656 G HA2 -0.213 3.775 3.960 0.046 0.000 0.213 656 G HA3 -0.213 3.775 3.960 0.046 0.000 0.213 656 G C 0.743 175.671 174.900 0.047 0.000 0.991 656 G CA 0.533 45.652 45.100 0.031 0.000 0.653 656 G HN 0.388 nan 8.290 nan 0.000 0.518 657 M N 0.567 120.190 119.600 0.037 0.000 2.086 657 M HA -0.030 4.478 4.480 0.046 0.000 0.261 657 M C 2.335 178.656 176.300 0.034 0.000 1.067 657 M CA 1.600 56.926 55.300 0.044 0.000 1.116 657 M CB -1.076 31.546 32.600 0.037 0.000 1.348 657 M HN 0.343 nan 8.290 nan 0.000 0.407 658 N N 0.059 118.772 118.700 0.021 0.000 2.142 658 N HA -0.129 4.638 4.740 0.046 0.000 0.186 658 N C 1.780 177.287 175.510 -0.006 0.000 1.023 658 N CA 1.101 54.156 53.050 0.008 0.000 0.852 658 N CB -0.276 38.215 38.487 0.007 0.000 0.998 658 N HN 0.357 nan 8.380 nan 0.000 0.424 659 M N 1.099 120.703 119.600 0.006 0.000 2.086 659 M HA -0.101 4.407 4.480 0.046 0.000 0.261 659 M C 1.765 178.032 176.300 -0.055 0.000 1.067 659 M CA 1.252 56.545 55.300 -0.012 0.000 1.116 659 M CB -0.228 32.398 32.600 0.042 0.000 1.348 659 M HN -0.020 nan 8.290 nan 0.000 0.407 660 I N 0.049 120.633 120.570 0.023 0.000 2.226 660 I HA -0.235 3.963 4.170 0.046 0.000 0.245 660 I C 2.384 178.502 176.117 0.000 0.000 1.100 660 I CA 1.188 62.540 61.300 0.087 0.000 1.374 660 I CB -1.357 36.760 38.000 0.195 0.000 1.057 660 I HN 0.308 nan 8.210 nan 0.000 0.413 661 S N 0.453 116.149 115.700 -0.007 0.000 2.382 661 S HA -0.217 4.281 4.470 0.046 0.000 0.228 661 S C 2.032 176.572 174.600 -0.100 0.000 1.027 661 S CA 1.391 59.571 58.200 -0.033 0.000 0.991 661 S CB -0.180 63.014 63.200 -0.009 0.000 0.823 661 S HN 0.394 nan 8.310 nan 0.000 0.469 662 K N 0.867 121.193 120.400 -0.124 0.000 2.057 662 K HA -0.082 4.266 4.320 0.046 0.000 0.206 662 K C 2.247 178.685 176.600 -0.270 0.000 1.050 662 K CA 1.318 57.511 56.287 -0.157 0.000 0.935 662 K CB -0.590 31.831 32.500 -0.131 0.000 0.715 662 K HN 0.369 nan 8.250 nan 0.000 0.439 663 G N 0.159 108.675 108.800 -0.473 0.000 2.418 663 G HA2 -0.232 3.756 3.960 0.046 0.000 0.217 663 G HA3 -0.232 3.756 3.960 0.046 0.000 0.217 663 G C 1.416 175.985 174.900 -0.552 0.000 1.158 663 G CA 1.390 45.920 45.100 -0.949 0.000 0.771 663 G HN 0.343 nan 8.290 nan 0.000 0.545 664 T N 0.671 115.025 114.554 -0.335 0.000 2.720 664 T HA -0.090 4.287 4.350 0.046 0.000 0.268 664 T C 2.175 176.688 174.700 -0.310 0.000 1.037 664 T CA 1.606 63.436 62.100 -0.450 0.000 1.144 664 T CB -0.173 68.484 68.868 -0.353 0.000 0.864 664 T HN 0.456 nan 8.240 nan 0.000 0.444 665 E N 0.349 120.438 120.200 -0.185 0.000 2.077 665 E HA -0.096 4.282 4.350 0.046 0.000 0.193 665 E C 2.394 178.955 176.600 -0.066 0.000 0.989 665 E CA 0.722 57.060 56.400 -0.103 0.000 0.800 665 E CB 0.061 29.713 29.700 -0.080 0.000 0.746 665 E HN 0.110 nan 8.360 nan 0.000 0.452 666 K N 0.141 120.493 120.400 -0.080 0.000 2.211 666 K HA -0.021 4.326 4.320 0.046 0.000 0.203 666 K C 1.861 178.488 176.600 0.045 0.000 1.050 666 K CA 0.862 57.134 56.287 -0.025 0.000 0.945 666 K CB -0.107 32.362 32.500 -0.050 0.000 0.732 666 K HN 0.078 nan 8.250 nan 0.000 0.451 667 A N 0.787 123.637 122.820 0.051 0.000 1.929 667 A HA -0.048 4.300 4.320 0.046 0.000 0.216 667 A C 2.209 179.924 177.584 0.218 0.000 1.176 667 A CA 0.919 53.069 52.037 0.189 0.000 0.628 667 A CB -0.361 18.810 19.000 0.285 0.000 0.816 667 A HN 0.180 nan 8.150 nan 0.000 0.444 668 L N -1.227 120.072 121.223 0.126 0.000 2.179 668 L HA -0.062 4.306 4.340 0.046 0.000 0.208 668 L C 2.801 179.773 176.870 0.170 0.000 1.096 668 L CA 1.088 56.031 54.840 0.172 0.000 0.779 668 L CB -0.377 41.743 42.059 0.103 0.000 0.922 668 L HN 0.422 nan 8.230 nan 0.000 0.443 669 S N 0.284 116.054 115.700 0.116 0.000 2.359 669 S HA -0.241 4.257 4.470 0.046 0.000 0.224 669 S C 2.044 176.756 174.600 0.187 0.000 1.035 669 S CA 1.813 60.084 58.200 0.117 0.000 1.018 669 S CB -0.024 63.212 63.200 0.059 0.000 0.876 669 S HN 0.223 nan 8.310 nan 0.000 0.448 670 K N 1.042 121.560 120.400 0.197 0.000 2.097 670 K HA 0.031 4.379 4.320 0.046 0.000 0.205 670 K C 1.911 178.715 176.600 0.339 0.000 1.050 670 K CA 1.134 57.574 56.287 0.254 0.000 0.938 670 K CB -0.809 31.848 32.500 0.262 0.000 0.718 670 K HN 0.341 nan 8.250 nan 0.000 0.442 671 L N 0.859 122.278 121.223 0.325 0.000 2.083 671 L HA -0.163 4.205 4.340 0.046 0.000 0.209 671 L C 2.321 179.356 176.870 0.275 0.000 1.083 671 L CA 2.008 57.036 54.840 0.314 0.000 0.752 671 L CB -0.761 41.485 42.059 0.311 0.000 0.899 671 L HN 0.506 nan 8.230 nan 0.000 0.433 672 H N -0.383 118.783 119.070 0.161 0.000 2.462 672 H HA -0.105 4.479 4.556 0.046 0.000 0.292 672 H C 1.783 177.139 175.328 0.047 0.000 1.049 672 H CA 1.505 57.618 56.048 0.107 0.000 1.334 672 H CB 0.326 30.130 29.762 0.070 0.000 1.404 672 H HN 0.549 nan 8.280 nan 0.000 0.544 673 E N -0.277 119.935 120.200 0.020 0.000 2.118 673 E HA -0.197 4.181 4.350 0.046 0.000 0.195 673 E C 1.630 178.009 176.600 -0.368 0.000 0.992 673 E CA 1.296 57.601 56.400 -0.158 0.000 0.804 673 E CB -0.064 29.568 29.700 -0.113 0.000 0.741 673 E HN 0.574 nan 8.360 nan 0.000 0.458 674 Y N -1.241 118.848 120.300 -0.351 0.000 2.420 674 Y HA 0.040 4.618 4.550 0.047 0.000 0.292 674 Y C 0.583 175.875 175.900 -1.014 0.000 1.119 674 Y CA 0.469 58.144 58.100 -0.708 0.000 1.229 674 Y CB 0.459 38.299 38.460 -1.033 0.000 1.026 674 Y HN -0.097 nan 8.280 nan 0.000 0.554 675 F N 0.861 120.660 119.950 -0.252 0.000 2.550 675 F HA 0.344 4.899 4.527 0.047 0.000 0.348 675 F C -1.899 173.708 175.800 -0.321 0.000 1.219 675 F CA -2.391 55.462 58.000 -0.246 0.000 1.203 675 F CB 1.019 39.896 39.000 -0.206 0.000 1.436 675 F HN -0.150 nan 8.300 nan 0.000 0.541 676 P HA -0.169 nan 4.420 nan 0.000 0.222 676 P C 0.777 178.020 177.300 -0.096 0.000 1.147 676 P CA 1.432 64.201 63.100 -0.550 0.000 0.790 676 P CB 0.343 31.845 31.700 -0.330 0.000 0.780 677 E N -0.919 119.283 120.200 0.002 0.000 2.502 677 E HA 0.034 4.412 4.350 0.046 0.000 0.194 677 E C 1.061 177.720 176.600 0.098 0.000 1.062 677 E CA -0.243 56.196 56.400 0.065 0.000 0.867 677 E CB -0.225 29.501 29.700 0.043 0.000 0.888 677 E HN 0.305 nan 8.360 nan 0.000 0.510 678 M N 2.116 121.798 119.600 0.137 0.000 2.238 678 M HA -0.044 4.464 4.480 0.046 0.000 0.350 678 M C -0.220 176.175 176.300 0.157 0.000 1.321 678 M CA 0.526 55.905 55.300 0.133 0.000 1.097 678 M CB 0.541 33.231 32.600 0.149 0.000 1.713 678 M HN -0.151 nan 8.290 nan 0.000 0.455 679 Q N 6.036 125.877 119.800 0.070 0.000 2.322 679 Q HA 0.405 4.773 4.340 0.046 0.000 0.265 679 Q C -1.449 174.560 176.000 0.015 0.000 0.985 679 Q CA -0.618 55.207 55.803 0.036 0.000 0.849 679 Q CB 1.139 29.887 28.738 0.016 0.000 1.274 679 Q HN 0.835 nan 8.270 nan 0.000 0.449 680 I N 5.566 126.141 120.570 0.009 0.000 2.421 680 I HA -0.068 4.130 4.170 0.046 0.000 0.291 680 I C 0.978 177.092 176.117 -0.006 0.000 1.089 680 I CA -0.168 61.135 61.300 0.005 0.000 1.354 680 I CB 0.640 38.643 38.000 0.006 0.000 1.413 680 I HN 0.720 nan 8.210 nan 0.000 0.513 681 L N 7.508 128.722 121.223 -0.014 0.000 2.127 681 L HA 0.330 4.697 4.340 0.046 0.000 0.203 681 L C 0.782 177.655 176.870 0.005 0.000 1.080 681 L CA 1.193 56.026 54.840 -0.011 0.000 0.768 681 L CB -0.006 42.037 42.059 -0.027 0.000 0.924 681 L HN 0.693 nan 8.230 nan 0.000 0.444 682 A N -2.116 120.713 122.820 0.015 0.000 2.540 682 A HA 0.431 4.779 4.320 0.046 0.000 0.297 682 A C 0.243 177.858 177.584 0.052 0.000 1.056 682 A CA 0.127 52.185 52.037 0.035 0.000 0.700 682 A CB 0.652 19.683 19.000 0.051 0.000 1.280 682 A HN -0.080 nan 8.150 nan 0.000 0.398 683 V N 1.544 121.486 119.914 0.047 0.000 2.759 683 V HA 0.053 4.201 4.120 0.046 0.000 0.256 683 V C 0.905 177.054 176.094 0.092 0.000 1.080 683 V CA 2.578 64.910 62.300 0.054 0.000 1.101 683 V CB 0.089 31.927 31.823 0.025 0.000 0.698 683 V HN 1.176 nan 8.190 nan 0.000 0.477 684 S N -0.648 115.111 115.700 0.100 0.000 2.605 684 S HA 0.635 5.133 4.470 0.046 0.000 0.308 684 S C 0.431 175.124 174.600 0.155 0.000 1.113 684 S CA -0.013 58.270 58.200 0.137 0.000 1.049 684 S CB 1.379 64.646 63.200 0.113 0.000 1.001 684 S HN 0.448 nan 8.310 nan 0.000 0.480 685 G N 2.996 111.932 108.800 0.227 0.000 3.609 685 G HA2 0.211 4.199 3.960 0.046 0.000 0.280 685 G HA3 0.211 4.199 3.960 0.046 0.000 0.280 685 G C 0.356 175.439 174.900 0.304 0.000 1.155 685 G CA -0.592 44.684 45.100 0.292 0.000 0.876 685 G HN 0.829 nan 8.290 nan 0.000 0.535 686 N N -1.438 117.390 118.700 0.213 0.000 2.741 686 N HA -0.237 4.530 4.740 0.046 0.000 0.251 686 N C 0.303 175.922 175.510 0.182 0.000 1.112 686 N CA 0.814 53.957 53.050 0.155 0.000 0.750 686 N CB -1.540 37.010 38.487 0.105 0.000 1.119 686 N HN 0.547 nan 8.380 nan 0.000 0.561 687 Y N -0.481 119.871 120.300 0.087 0.000 2.458 687 Y HA 0.240 4.819 4.550 0.048 0.000 0.256 687 Y C 1.708 177.642 175.900 0.056 0.000 1.159 687 Y CA -0.033 58.096 58.100 0.048 0.000 1.261 687 Y CB 0.034 38.573 38.460 0.131 0.000 1.119 687 Y HN 0.360 nan 8.280 nan 0.000 0.524 688 C N -0.913 118.429 119.300 0.069 0.000 2.462 688 C HA -0.008 4.480 4.460 0.046 0.000 0.278 688 C C 1.149 176.100 174.990 -0.064 0.000 1.253 688 C CA 0.872 59.905 59.018 0.026 0.000 1.713 688 C CB -1.201 26.590 27.740 0.087 0.000 2.049 688 C HN 0.325 nan 8.230 nan 0.000 0.477 689 T N 1.061 115.582 114.554 -0.054 0.000 2.794 689 T HA 0.392 4.770 4.350 0.046 0.000 0.280 689 T C -1.054 173.659 174.700 0.021 0.000 0.987 689 T CA 0.117 62.214 62.100 -0.004 0.000 0.993 689 T CB 1.393 70.251 68.868 -0.018 0.000 0.939 689 T HN 0.292 nan 8.240 nan 0.000 0.449 690 D N 2.071 122.495 120.400 0.041 0.000 2.280 690 D HA 0.317 4.985 4.640 0.046 0.000 0.236 690 D C 0.128 176.452 176.300 0.039 0.000 1.082 690 D CA -0.459 53.568 54.000 0.045 0.000 0.834 690 D CB 0.461 41.294 40.800 0.055 0.000 1.100 690 D HN 0.500 nan 8.370 nan 0.000 0.486 691 K N 0.840 121.262 120.400 0.036 0.000 3.209 691 K HA -0.231 4.117 4.320 0.046 0.000 0.289 691 K C -0.607 176.005 176.600 0.019 0.000 1.191 691 K CA 0.810 57.115 56.287 0.030 0.000 0.851 691 K CB -0.878 31.643 32.500 0.034 0.000 1.242 691 K HN 0.326 nan 8.250 nan 0.000 0.480 692 K N 0.077 120.486 120.400 0.015 0.000 2.426 692 K HA 0.387 4.735 4.320 0.046 0.000 0.251 692 K C -2.671 173.927 176.600 -0.003 0.000 0.941 692 K CA -2.017 54.273 56.287 0.005 0.000 0.808 692 K CB 1.404 33.909 32.500 0.010 0.000 1.265 692 K HN -0.220 nan 8.250 nan 0.000 0.432 693 P HA 0.318 nan 4.420 nan 0.000 0.271 693 P C -1.355 175.932 177.300 -0.022 0.000 1.216 693 P CA -0.439 62.643 63.100 -0.029 0.000 0.776 693 P CB 1.094 32.762 31.700 -0.053 0.000 0.881 694 A N 1.726 124.537 122.820 -0.015 0.000 2.530 694 A HA 0.529 4.877 4.320 0.046 0.000 0.297 694 A C 0.782 178.379 177.584 0.020 0.000 1.059 694 A CA -0.068 51.963 52.037 -0.009 0.000 0.782 694 A CB 0.791 19.779 19.000 -0.020 0.000 1.301 694 A HN 0.405 nan 8.150 nan 0.000 0.394 695 A N 1.970 124.806 122.820 0.026 0.000 1.978 695 A HA -0.074 4.273 4.320 0.046 0.000 0.220 695 A C 1.822 179.461 177.584 0.092 0.000 1.170 695 A CA 1.884 53.977 52.037 0.093 0.000 0.636 695 A CB -0.609 18.436 19.000 0.075 0.000 0.810 695 A HN 1.419 nan 8.150 nan 0.000 0.448 696 I N -0.139 120.419 120.570 -0.021 0.000 2.264 696 I HA -0.296 3.902 4.170 0.046 0.000 0.248 696 I C 1.844 177.912 176.117 -0.081 0.000 1.111 696 I CA 1.745 62.971 61.300 -0.123 0.000 1.382 696 I CB -0.174 37.632 38.000 -0.324 0.000 1.060 696 I HN 0.288 nan 8.210 nan 0.000 0.418 697 N N 0.370 119.060 118.700 -0.016 0.000 2.188 697 N HA -0.243 4.525 4.740 0.046 0.000 0.184 697 N C 1.461 177.038 175.510 0.113 0.000 1.018 697 N CA 1.413 54.479 53.050 0.026 0.000 0.858 697 N CB -0.620 37.896 38.487 0.048 0.000 0.989 697 N HN 0.623 nan 8.380 nan 0.000 0.426 698 W N 1.279 122.554 121.300 -0.041 0.000 2.358 698 W HA -0.064 4.630 4.660 0.056 0.000 0.303 698 W C 1.365 177.872 176.519 -0.020 0.000 1.208 698 W CA 0.836 58.172 57.345 -0.015 0.000 1.274 698 W CB -0.044 29.420 29.460 0.006 0.000 1.138 698 W HN 0.001 nan 8.180 nan 0.000 0.515 699 I N 0.068 120.631 120.570 -0.011 0.000 2.731 699 I HA -0.144 4.054 4.170 0.046 0.000 0.260 699 I C 2.074 178.115 176.117 -0.128 0.000 1.138 699 I CA 0.812 62.038 61.300 -0.123 0.000 1.461 699 I CB -0.323 37.671 38.000 -0.011 0.000 1.128 699 I HN -0.234 nan 8.210 nan 0.000 0.438 700 E N 0.959 121.098 120.200 -0.102 0.000 2.415 700 E HA 0.210 4.588 4.350 0.046 0.000 0.197 700 E C 0.919 177.468 176.600 -0.085 0.000 1.007 700 E CA 0.528 56.870 56.400 -0.096 0.000 0.890 700 E CB 0.283 29.901 29.700 -0.136 0.000 0.891 700 E HN 0.375 nan 8.360 nan 0.000 0.496 701 G N 1.794 110.544 108.800 -0.083 0.000 2.755 701 G HA2 -0.253 3.735 3.960 0.046 0.000 0.686 701 G HA3 -0.253 3.735 3.960 0.046 0.000 0.686 701 G C -0.461 174.419 174.900 -0.032 0.000 1.427 701 G CA -0.038 45.028 45.100 -0.057 0.000 0.873 701 G HN 0.220 nan 8.290 nan 0.000 0.580 702 R N 0.580 121.076 120.500 -0.007 0.000 2.566 702 R HA 0.594 4.962 4.340 0.046 0.000 0.271 702 R C 1.144 177.457 176.300 0.021 0.000 1.071 702 R CA 0.698 56.802 56.100 0.007 0.000 0.915 702 R CB 1.125 31.432 30.300 0.012 0.000 1.228 702 R HN 2.724 nan 8.270 nan 0.000 0.449 703 G N 3.139 111.954 108.800 0.025 0.000 2.602 703 G HA2 -0.367 3.621 3.960 0.046 0.000 0.310 703 G HA3 -0.367 3.621 3.960 0.046 0.000 0.310 703 G C -0.837 174.071 174.900 0.013 0.000 1.183 703 G CA 0.637 45.751 45.100 0.024 0.000 0.979 703 G HN 0.492 nan 8.290 nan 0.000 0.545 704 K N 0.967 121.376 120.400 0.015 0.000 2.265 704 K HA 0.633 4.981 4.320 0.046 0.000 0.267 704 K C -0.552 176.050 176.600 0.003 0.000 0.994 704 K CA -0.050 56.239 56.287 0.004 0.000 0.860 704 K CB 1.764 34.264 32.500 0.001 0.000 1.099 704 K HN 0.403 nan 8.250 nan 0.000 0.448 705 S N 1.937 117.629 115.700 -0.012 0.000 2.457 705 S HA 0.469 4.967 4.470 0.046 0.000 0.289 705 S C -0.512 174.073 174.600 -0.025 0.000 1.163 705 S CA -0.826 57.358 58.200 -0.027 0.000 1.078 705 S CB 0.849 64.018 63.200 -0.053 0.000 0.987 705 S HN 0.250 nan 8.310 nan 0.000 0.482 706 V N 3.208 123.110 119.914 -0.020 0.000 2.962 706 V HA 0.673 4.821 4.120 0.046 0.000 0.313 706 V C -0.443 175.642 176.094 -0.016 0.000 1.099 706 V CA -0.791 61.500 62.300 -0.015 0.000 0.971 706 V CB 2.105 33.923 31.823 -0.008 0.000 1.028 706 V HN 0.590 nan 8.190 nan 0.000 0.430 707 V N 2.620 122.528 119.914 -0.010 0.000 2.735 707 V HA 0.775 4.923 4.120 0.046 0.000 0.310 707 V C -0.876 175.219 176.094 0.002 0.000 1.061 707 V CA -0.195 62.104 62.300 -0.002 0.000 0.913 707 V CB 1.842 33.666 31.823 0.001 0.000 1.005 707 V HN 1.132 nan 8.190 nan 0.000 0.428 708 C N 5.512 124.811 119.300 -0.001 0.000 2.889 708 C HA 0.957 5.445 4.460 0.046 0.000 0.307 708 C C -0.860 174.111 174.990 -0.032 0.000 1.251 708 C CA -0.012 59.001 59.018 -0.009 0.000 1.593 708 C CB 1.560 29.290 27.740 -0.017 0.000 2.104 708 C HN 1.117 nan 8.230 nan 0.000 0.476 709 E N 2.434 122.608 120.200 -0.043 0.000 2.423 709 E HA 0.777 5.154 4.350 0.046 0.000 0.280 709 E C -1.471 175.067 176.600 -0.104 0.000 1.030 709 E CA -0.796 55.528 56.400 -0.127 0.000 0.812 709 E CB 1.695 31.370 29.700 -0.042 0.000 1.313 709 E HN 1.217 nan 8.360 nan 0.000 0.456 710 A N 0.678 123.382 122.820 -0.192 0.000 2.594 710 A HA 0.533 4.881 4.320 0.046 0.000 0.296 710 A C -1.659 175.869 177.584 -0.095 0.000 1.056 710 A CA -0.666 51.319 52.037 -0.087 0.000 0.693 710 A CB 1.790 20.754 19.000 -0.060 0.000 1.278 710 A HN 0.344 nan 8.150 nan 0.000 0.408 711 V N 3.007 122.930 119.914 0.015 0.000 2.398 711 V HA 0.458 4.606 4.120 0.046 0.000 0.286 711 V C -0.603 175.507 176.094 0.028 0.000 1.026 711 V CA -0.522 61.811 62.300 0.055 0.000 0.868 711 V CB 1.428 33.321 31.823 0.117 0.000 0.982 711 V HN 0.644 nan 8.190 nan 0.000 0.443 712 I N 6.539 127.122 120.570 0.021 0.000 2.328 712 I HA 0.395 4.593 4.170 0.046 0.000 0.287 712 I C -2.351 173.780 176.117 0.023 0.000 1.012 712 I CA -2.945 58.365 61.300 0.015 0.000 1.195 712 I CB 1.127 39.130 38.000 0.005 0.000 1.350 712 I HN 0.341 nan 8.210 nan 0.000 0.464 713 P HA -0.048 nan 4.420 nan 0.000 0.264 713 P C 0.802 178.113 177.300 0.018 0.000 1.173 713 P CA 0.318 63.431 63.100 0.021 0.000 0.761 713 P CB 0.802 32.511 31.700 0.016 0.000 0.794 714 A N 4.440 127.271 122.820 0.018 0.000 1.940 714 A HA -0.258 4.090 4.320 0.046 0.000 0.219 714 A C 2.101 179.692 177.584 0.012 0.000 1.176 714 A CA 1.845 53.892 52.037 0.016 0.000 0.631 714 A CB -1.047 17.962 19.000 0.015 0.000 0.814 714 A HN 0.593 nan 8.150 nan 0.000 0.446 715 K N -0.289 120.117 120.400 0.011 0.000 2.044 715 K HA -0.144 4.204 4.320 0.046 0.000 0.210 715 K C 1.822 178.427 176.600 0.008 0.000 1.049 715 K CA 1.917 58.209 56.287 0.008 0.000 0.927 715 K CB -0.310 32.195 32.500 0.008 0.000 0.713 715 K HN 0.269 nan 8.250 nan 0.000 0.443 716 V N 0.768 120.688 119.914 0.009 0.000 2.358 716 V HA -0.201 3.947 4.120 0.046 0.000 0.246 716 V C 2.349 178.447 176.094 0.007 0.000 1.047 716 V CA 1.386 63.691 62.300 0.007 0.000 1.035 716 V CB -0.095 31.733 31.823 0.008 0.000 0.658 716 V HN 0.160 nan 8.190 nan 0.000 0.452 717 V N 0.092 120.011 119.914 0.008 0.000 2.392 717 V HA -0.280 3.868 4.120 0.046 0.000 0.249 717 V C 2.568 178.665 176.094 0.006 0.000 1.059 717 V CA 2.125 64.430 62.300 0.007 0.000 1.051 717 V CB -0.806 31.023 31.823 0.010 0.000 0.658 717 V HN 0.502 nan 8.190 nan 0.000 0.455 718 R N -0.172 120.332 120.500 0.006 0.000 2.057 718 R HA -0.100 4.268 4.340 0.046 0.000 0.229 718 R C 2.362 178.664 176.300 0.002 0.000 1.136 718 R CA 1.645 57.748 56.100 0.004 0.000 0.952 718 R CB -0.276 30.027 30.300 0.005 0.000 0.848 718 R HN 0.589 nan 8.270 nan 0.000 0.430 719 E N 0.033 120.235 120.200 0.002 0.000 2.033 719 E HA -0.102 4.276 4.350 0.046 0.000 0.189 719 E C 2.093 178.693 176.600 -0.000 0.000 0.979 719 E CA 1.219 57.620 56.400 0.001 0.000 0.802 719 E CB 0.113 29.814 29.700 0.002 0.000 0.763 719 E HN 0.057 nan 8.360 nan 0.000 0.449 720 V N 1.239 121.154 119.914 0.001 0.000 2.302 720 V HA -0.158 3.990 4.120 0.046 0.000 0.243 720 V C 2.106 178.200 176.094 -0.000 0.000 1.036 720 V CA 1.325 63.626 62.300 0.001 0.000 1.020 720 V CB -0.257 31.568 31.823 0.003 0.000 0.657 720 V HN 0.224 nan 8.190 nan 0.000 0.453 721 L N -0.257 120.967 121.223 0.001 0.000 2.592 721 L HA 0.180 4.548 4.340 0.046 0.000 0.227 721 L C 0.761 177.630 176.870 -0.002 0.000 1.127 721 L CA 0.036 54.876 54.840 0.000 0.000 0.884 721 L CB -0.077 41.983 42.059 0.002 0.000 1.065 721 L HN 0.279 nan 8.230 nan 0.000 0.457 722 K N 0.200 120.599 120.400 -0.002 0.000 3.069 722 K HA -0.189 4.159 4.320 0.046 0.000 0.267 722 K C 0.224 176.824 176.600 0.000 0.000 1.082 722 K CA 1.026 57.311 56.287 -0.003 0.000 0.782 722 K CB -2.316 30.179 32.500 -0.009 0.000 1.230 722 K HN 0.447 nan 8.250 nan 0.000 0.488 723 T N -1.308 113.248 114.554 0.002 0.000 2.618 723 T HA 0.598 4.976 4.350 0.046 0.000 0.293 723 T C -1.047 173.657 174.700 0.006 0.000 1.093 723 T CA 0.315 62.418 62.100 0.005 0.000 1.061 723 T CB 1.807 70.678 68.868 0.005 0.000 1.498 723 T HN 0.261 nan 8.240 nan 0.000 0.494 724 T N -1.314 113.245 114.554 0.008 0.000 2.916 724 T HA 0.482 4.859 4.350 0.046 0.000 0.292 724 T C 1.095 175.803 174.700 0.013 0.000 1.064 724 T CA -0.283 61.823 62.100 0.010 0.000 1.011 724 T CB 1.042 69.915 68.868 0.010 0.000 1.152 724 T HN 0.450 nan 8.240 nan 0.000 0.510 725 T N 0.468 115.032 114.554 0.016 0.000 2.684 725 T HA -0.124 4.253 4.350 0.046 0.000 0.267 725 T C 1.684 176.397 174.700 0.021 0.000 1.036 725 T CA 1.951 64.063 62.100 0.021 0.000 1.148 725 T CB -0.486 68.397 68.868 0.025 0.000 0.863 725 T HN 0.858 nan 8.240 nan 0.000 0.436 726 E N 0.766 120.976 120.200 0.018 0.000 2.097 726 E HA -0.197 4.181 4.350 0.046 0.000 0.196 726 E C 2.306 178.915 176.600 0.016 0.000 1.000 726 E CA 1.238 57.648 56.400 0.017 0.000 0.804 726 E CB -0.226 29.482 29.700 0.014 0.000 0.740 726 E HN 0.493 nan 8.360 nan 0.000 0.454 727 A N 0.703 123.531 122.820 0.013 0.000 1.898 727 A HA -0.154 4.193 4.320 0.046 0.000 0.216 727 A C 2.184 179.775 177.584 0.012 0.000 1.181 727 A CA 1.450 53.494 52.037 0.012 0.000 0.620 727 A CB -0.364 18.642 19.000 0.009 0.000 0.819 727 A HN 0.272 nan 8.150 nan 0.000 0.442 728 M N -0.403 119.206 119.600 0.014 0.000 2.080 728 M HA -0.111 4.397 4.480 0.046 0.000 0.260 728 M C 2.185 178.497 176.300 0.019 0.000 1.068 728 M CA 1.466 56.775 55.300 0.014 0.000 1.109 728 M CB -1.181 31.428 32.600 0.014 0.000 1.342 728 M HN 0.424 nan 8.290 nan 0.000 0.405 729 I N -0.320 120.265 120.570 0.024 0.000 2.226 729 I HA -0.285 3.913 4.170 0.046 0.000 0.245 729 I C 2.503 178.636 176.117 0.026 0.000 1.100 729 I CA 1.271 62.589 61.300 0.030 0.000 1.374 729 I CB -0.401 37.620 38.000 0.034 0.000 1.057 729 I HN 0.392 nan 8.210 nan 0.000 0.413 730 E N 0.705 120.917 120.200 0.020 0.000 2.077 730 E HA -0.186 4.192 4.350 0.046 0.000 0.193 730 E C 2.279 178.889 176.600 0.017 0.000 0.989 730 E CA 1.454 57.864 56.400 0.017 0.000 0.800 730 E CB 0.185 29.893 29.700 0.013 0.000 0.746 730 E HN 0.275 nan 8.360 nan 0.000 0.452 731 V N 1.248 121.171 119.914 0.014 0.000 2.358 731 V HA -0.238 3.910 4.120 0.046 0.000 0.246 731 V C 2.218 178.323 176.094 0.018 0.000 1.047 731 V CA 2.015 64.322 62.300 0.012 0.000 1.035 731 V CB -0.836 30.991 31.823 0.006 0.000 0.658 731 V HN 0.329 nan 8.190 nan 0.000 0.452 732 N N 0.292 119.006 118.700 0.023 0.000 2.084 732 N HA -0.132 4.636 4.740 0.046 0.000 0.190 732 N C 1.661 177.197 175.510 0.043 0.000 1.030 732 N CA 1.590 54.660 53.050 0.034 0.000 0.849 732 N CB -0.248 38.261 38.487 0.037 0.000 1.012 732 N HN 0.455 nan 8.380 nan 0.000 0.423 733 I N 0.367 120.960 120.570 0.038 0.000 2.163 733 I HA -0.256 3.942 4.170 0.046 0.000 0.243 733 I C 1.473 177.614 176.117 0.041 0.000 1.085 733 I CA 1.069 62.392 61.300 0.040 0.000 1.347 733 I CB -0.237 37.781 38.000 0.031 0.000 1.044 733 I HN 0.283 nan 8.210 nan 0.000 0.408 734 N N 0.021 118.739 118.700 0.030 0.000 2.422 734 N HA -0.075 4.693 4.740 0.046 0.000 0.181 734 N C 1.578 177.101 175.510 0.023 0.000 1.080 734 N CA 0.517 53.582 53.050 0.025 0.000 0.893 734 N CB 0.342 38.839 38.487 0.016 0.000 0.973 734 N HN 0.440 nan 8.380 nan 0.000 0.456 735 K N 0.883 121.297 120.400 0.024 0.000 2.157 735 K HA 0.113 4.461 4.320 0.046 0.000 0.207 735 K C 1.125 177.745 176.600 0.033 0.000 1.030 735 K CA 0.356 56.653 56.287 0.017 0.000 0.965 735 K CB 0.207 32.710 32.500 0.006 0.000 0.877 735 K HN -0.144 nan 8.250 nan 0.000 0.460 736 N N 0.957 119.690 118.700 0.055 0.000 2.354 736 N HA -0.019 4.749 4.740 0.046 0.000 0.179 736 N C 1.804 177.430 175.510 0.193 0.000 1.021 736 N CA 0.809 53.915 53.050 0.092 0.000 0.887 736 N CB 0.104 38.648 38.487 0.095 0.000 0.974 736 N HN 0.213 nan 8.380 nan 0.000 0.437 737 L N -0.576 120.745 121.223 0.164 0.000 2.194 737 L HA 0.091 4.459 4.340 0.046 0.000 0.197 737 L C 2.082 179.060 176.870 0.179 0.000 1.106 737 L CA 0.432 55.394 54.840 0.202 0.000 0.785 737 L CB -0.619 41.492 42.059 0.086 0.000 0.960 737 L HN -0.136 nan 8.230 nan 0.000 0.465 738 V N 0.455 120.427 119.914 0.096 0.000 2.358 738 V HA -0.134 4.014 4.120 0.046 0.000 0.246 738 V C 2.581 178.707 176.094 0.053 0.000 1.047 738 V CA 1.947 64.288 62.300 0.069 0.000 1.035 738 V CB -1.266 30.581 31.823 0.041 0.000 0.658 738 V HN 0.586 nan 8.190 nan 0.000 0.452 739 G N -0.457 108.365 108.800 0.036 0.000 2.421 739 G HA2 -0.228 3.760 3.960 0.046 0.000 0.216 739 G HA3 -0.228 3.760 3.960 0.046 0.000 0.216 739 G C 1.851 176.739 174.900 -0.021 0.000 1.171 739 G CA 1.161 46.264 45.100 0.005 0.000 0.775 739 G HN 0.497 nan 8.290 nan 0.000 0.543 740 S N 0.990 116.673 115.700 -0.028 0.000 2.382 740 S HA -0.004 4.494 4.470 0.046 0.000 0.228 740 S C 2.752 177.269 174.600 -0.138 0.000 1.027 740 S CA 1.157 59.261 58.200 -0.159 0.000 0.991 740 S CB -0.315 62.689 63.200 -0.327 0.000 0.823 740 S HN 0.587 nan 8.310 nan 0.000 0.469 741 A N 1.675 124.521 122.820 0.042 0.000 1.902 741 A HA -0.055 4.293 4.320 0.046 0.000 0.217 741 A C 2.053 179.647 177.584 0.016 0.000 1.181 741 A CA 1.318 53.407 52.037 0.087 0.000 0.623 741 A CB -0.462 18.627 19.000 0.149 0.000 0.818 741 A HN 0.366 nan 8.150 nan 0.000 0.443 742 M N -0.404 119.198 119.600 0.004 0.000 2.296 742 M HA 0.002 4.510 4.480 0.046 0.000 0.265 742 M C 2.250 178.532 176.300 -0.029 0.000 1.064 742 M CA 1.291 56.586 55.300 -0.008 0.000 1.109 742 M CB -1.467 31.129 32.600 -0.006 0.000 1.396 742 M HN 0.468 nan 8.290 nan 0.000 0.430 743 A N -0.467 122.321 122.820 -0.052 0.000 2.169 743 A HA 0.388 4.736 4.320 0.046 0.000 0.212 743 A C 1.490 179.025 177.584 -0.082 0.000 1.153 743 A CA 0.885 52.880 52.037 -0.070 0.000 0.756 743 A CB -0.714 18.231 19.000 -0.091 0.000 0.813 743 A HN 0.629 nan 8.150 nan 0.000 0.471 744 G N -0.267 108.484 108.800 -0.082 0.000 2.341 744 G HA2 -0.135 3.853 3.960 0.046 0.000 0.278 744 G HA3 -0.135 3.853 3.960 0.046 0.000 0.278 744 G C 0.095 174.912 174.900 -0.138 0.000 1.111 744 G CA 0.462 45.514 45.100 -0.080 0.000 0.982 744 G HN 0.968 nan 8.290 nan 0.000 0.502 745 S N -0.323 115.240 115.700 -0.229 0.000 2.525 745 S HA 0.719 5.217 4.470 0.046 0.000 0.278 745 S C 0.590 174.960 174.600 -0.383 0.000 1.234 745 S CA -0.814 57.163 58.200 -0.373 0.000 1.058 745 S CB 0.325 63.160 63.200 -0.608 0.000 0.983 745 S HN 0.403 nan 8.310 nan 0.000 0.495 746 I N 4.382 124.739 120.570 -0.355 0.000 2.354 746 I HA 0.379 4.577 4.170 0.046 0.000 0.286 746 I C 1.337 177.068 176.117 -0.644 0.000 1.007 746 I CA 0.124 61.189 61.300 -0.392 0.000 1.167 746 I CB 0.220 38.081 38.000 -0.231 0.000 1.320 746 I HN 1.015 nan 8.210 nan 0.000 0.458 747 G N 4.930 113.070 108.800 -1.100 0.000 2.176 747 G HA2 -0.213 3.775 3.960 0.046 0.000 0.253 747 G HA3 -0.213 3.775 3.960 0.046 0.000 0.253 747 G C 0.780 175.231 174.900 -0.748 0.000 0.979 747 G CA 0.049 44.258 45.100 -1.485 0.000 0.641 747 G HN 0.940 nan 8.290 nan 0.000 0.530 748 G N -0.258 108.139 108.800 -0.672 0.000 4.486 748 G HA2 0.493 4.481 3.960 0.046 0.000 0.306 748 G HA3 0.493 4.481 3.960 0.046 0.000 0.306 748 G C 0.011 174.643 174.900 -0.447 0.000 1.331 748 G CA -0.483 44.351 45.100 -0.443 0.000 1.113 748 G HN 0.380 nan 8.290 nan 0.000 0.594 749 Y N 1.680 121.893 120.300 -0.146 0.000 2.880 749 Y HA 0.260 4.803 4.550 -0.011 0.000 0.386 749 Y C 0.721 176.622 175.900 0.002 0.000 1.172 749 Y CA -0.862 57.209 58.100 -0.049 0.000 1.770 749 Y CB -0.306 38.153 38.460 -0.002 0.000 1.809 749 Y HN 0.580 nan 8.280 nan 0.000 0.472 750 N N -1.785 116.952 118.700 0.062 0.000 3.039 750 N HA 0.673 5.441 4.740 0.046 0.000 0.257 750 N C 0.052 175.586 175.510 0.040 0.000 1.497 750 N CA -0.500 52.591 53.050 0.069 0.000 0.861 750 N CB 0.713 39.244 38.487 0.073 0.000 1.479 750 N HN -0.042 nan 8.380 nan 0.000 0.547 751 A N -0.567 122.295 122.820 0.069 0.000 1.862 751 A HA 0.119 4.467 4.320 0.046 0.000 0.211 751 A C 0.793 178.447 177.584 0.118 0.000 1.220 751 A CA 1.501 53.567 52.037 0.049 0.000 0.616 751 A CB -0.922 18.082 19.000 0.008 0.000 0.878 751 A HN 0.979 nan 8.150 nan 0.000 0.453 752 H N -4.713 114.342 119.070 -0.025 0.000 3.411 752 H HA 0.629 5.208 4.556 0.038 0.000 0.232 752 H C 0.831 176.137 175.328 -0.037 0.000 1.322 752 H CA 0.105 56.133 56.048 -0.033 0.000 1.077 752 H CB -0.199 29.546 29.762 -0.028 0.000 2.741 752 H HN 0.283 nan 8.280 nan 0.000 0.596 753 A N 1.364 124.173 122.820 -0.018 0.000 1.958 753 A HA -0.210 4.138 4.320 0.046 0.000 0.221 753 A C 2.588 180.081 177.584 -0.152 0.000 1.178 753 A CA 2.237 54.214 52.037 -0.100 0.000 0.642 753 A CB -0.926 18.052 19.000 -0.036 0.000 0.816 753 A HN 0.760 nan 8.150 nan 0.000 0.453 754 A N -0.038 122.714 122.820 -0.114 0.000 1.940 754 A HA -0.238 4.109 4.320 0.046 0.000 0.219 754 A C 1.956 179.450 177.584 -0.150 0.000 1.176 754 A CA 1.910 53.869 52.037 -0.131 0.000 0.631 754 A CB -0.670 18.277 19.000 -0.088 0.000 0.814 754 A HN 0.560 nan 8.150 nan 0.000 0.446 755 N N -0.105 118.504 118.700 -0.151 0.000 2.061 755 N HA -0.156 4.612 4.740 0.046 0.000 0.193 755 N C 1.471 176.871 175.510 -0.184 0.000 1.030 755 N CA 1.774 54.732 53.050 -0.153 0.000 0.856 755 N CB -0.435 37.954 38.487 -0.164 0.000 1.023 755 N HN 0.448 nan 8.380 nan 0.000 0.424 756 I N 0.146 120.561 120.570 -0.259 0.000 2.233 756 I HA -0.130 4.068 4.170 0.046 0.000 0.243 756 I C 2.229 178.254 176.117 -0.154 0.000 1.093 756 I CA 0.476 61.660 61.300 -0.193 0.000 1.380 756 I CB -0.544 37.331 38.000 -0.209 0.000 1.067 756 I HN -0.124 nan 8.210 nan 0.000 0.413 757 V N 0.289 120.074 119.914 -0.215 0.000 2.332 757 V HA -0.333 3.814 4.120 0.046 0.000 0.248 757 V C 2.460 178.322 176.094 -0.388 0.000 1.055 757 V CA 2.537 64.625 62.300 -0.353 0.000 1.038 757 V CB -1.119 30.422 31.823 -0.472 0.000 0.651 757 V HN 0.469 nan 8.190 nan 0.000 0.450 758 T N 0.119 114.521 114.554 -0.254 0.000 2.777 758 T HA -0.108 4.270 4.350 0.046 0.000 0.266 758 T C 2.046 176.736 174.700 -0.017 0.000 1.040 758 T CA 1.518 63.538 62.100 -0.133 0.000 1.141 758 T CB -0.394 68.417 68.868 -0.094 0.000 0.868 758 T HN 0.572 nan 8.240 nan 0.000 0.444 759 A N 1.181 123.984 122.820 -0.029 0.000 1.873 759 A HA 0.019 4.367 4.320 0.046 0.000 0.215 759 A C 2.283 179.893 177.584 0.044 0.000 1.186 759 A CA 1.125 53.165 52.037 0.006 0.000 0.616 759 A CB -0.744 18.247 19.000 -0.015 0.000 0.823 759 A HN 0.512 nan 8.150 nan 0.000 0.442 760 I N -1.917 118.689 120.570 0.059 0.000 2.315 760 I HA -0.238 3.960 4.170 0.046 0.000 0.248 760 I C 2.348 178.581 176.117 0.193 0.000 1.117 760 I CA 1.165 62.529 61.300 0.106 0.000 1.404 760 I CB -0.382 37.683 38.000 0.108 0.000 1.071 760 I HN 0.327 nan 8.210 nan 0.000 0.419 761 Y N 0.833 121.118 120.300 -0.026 0.000 2.200 761 Y HA -0.163 4.419 4.550 0.053 0.000 0.290 761 Y C 2.419 178.312 175.900 -0.012 0.000 1.137 761 Y CA 1.106 59.194 58.100 -0.019 0.000 1.163 761 Y CB -0.603 37.847 38.460 -0.017 0.000 0.988 761 Y HN 0.078 nan 8.280 nan 0.000 0.518 762 I N -0.791 119.871 120.570 0.154 0.000 2.315 762 I HA -0.271 3.927 4.170 0.046 0.000 0.248 762 I C 2.491 178.637 176.117 0.048 0.000 1.117 762 I CA 1.160 62.507 61.300 0.080 0.000 1.404 762 I CB -0.554 37.483 38.000 0.060 0.000 1.071 762 I HN 0.106 nan 8.210 nan 0.000 0.419 763 A N -0.630 122.219 122.820 0.048 0.000 2.015 763 A HA -0.172 4.176 4.320 0.046 0.000 0.219 763 A C 1.969 179.561 177.584 0.013 0.000 1.163 763 A CA 1.349 53.402 52.037 0.028 0.000 0.646 763 A CB -0.723 18.294 19.000 0.028 0.000 0.806 763 A HN 0.576 nan 8.150 nan 0.000 0.448 764 C N -1.147 118.156 119.300 0.005 0.000 2.881 764 C HA 0.535 5.022 4.460 0.046 0.000 0.290 764 C C 1.672 176.629 174.990 -0.056 0.000 1.362 764 C CA -0.231 58.770 59.018 -0.028 0.000 1.757 764 C CB -0.918 26.797 27.740 -0.042 0.000 2.265 764 C HN 1.051 nan 8.230 nan 0.000 0.600 765 G N 1.427 110.205 108.800 -0.037 0.000 2.160 765 G HA2 -0.189 3.799 3.960 0.046 0.000 0.251 765 G HA3 -0.189 3.799 3.960 0.046 0.000 0.251 765 G C 0.026 174.879 174.900 -0.080 0.000 1.008 765 G CA 0.103 45.178 45.100 -0.040 0.000 0.724 765 G HN 0.516 nan 8.290 nan 0.000 0.514 766 Q N -0.002 119.716 119.800 -0.135 0.000 2.316 766 Q HA 0.356 4.724 4.340 0.046 0.000 0.215 766 Q C -0.094 175.850 176.000 -0.094 0.000 1.020 766 Q CA -0.536 55.115 55.803 -0.252 0.000 0.970 766 Q CB 0.576 28.874 28.738 -0.733 0.000 1.187 766 Q HN 0.298 nan 8.270 nan 0.000 0.546 767 D N 0.155 120.513 120.400 -0.071 0.000 2.422 767 D HA 0.235 4.903 4.640 0.046 0.000 0.227 767 D C 0.363 176.766 176.300 0.172 0.000 1.190 767 D CA -0.100 53.926 54.000 0.043 0.000 0.905 767 D CB 0.695 41.515 40.800 0.034 0.000 1.034 767 D HN 0.522 nan 8.370 nan 0.000 0.507 768 A N 3.732 126.653 122.820 0.170 0.000 2.070 768 A HA -0.054 4.294 4.320 0.046 0.000 0.220 768 A C 2.083 179.735 177.584 0.114 0.000 1.159 768 A CA 1.484 53.638 52.037 0.195 0.000 0.656 768 A CB -0.232 18.840 19.000 0.119 0.000 0.800 768 A HN 0.603 nan 8.150 nan 0.000 0.453 769 A N -0.653 122.220 122.820 0.088 0.000 2.019 769 A HA -0.179 4.168 4.320 0.046 0.000 0.219 769 A C 1.930 179.552 177.584 0.064 0.000 1.164 769 A CA 1.385 53.456 52.037 0.058 0.000 0.644 769 A CB -0.434 18.595 19.000 0.047 0.000 0.805 769 A HN 0.653 nan 8.150 nan 0.000 0.449 770 Q N -0.574 119.294 119.800 0.113 0.000 2.515 770 Q HA -0.107 4.260 4.340 0.046 0.000 0.212 770 Q C 1.509 177.556 176.000 0.079 0.000 0.970 770 Q CA 0.474 56.352 55.803 0.125 0.000 0.941 770 Q CB -0.232 28.619 28.738 0.189 0.000 0.998 770 Q HN 0.736 nan 8.270 nan 0.000 0.518 771 N N 0.457 119.157 118.700 -0.001 0.000 2.192 771 N HA -0.174 4.593 4.740 0.046 0.000 0.188 771 N C 1.393 176.856 175.510 -0.079 0.000 1.013 771 N CA 1.129 54.100 53.050 -0.132 0.000 0.863 771 N CB -0.088 38.322 38.487 -0.128 0.000 0.990 771 N HN 0.027 nan 8.380 nan 0.000 0.430 772 V N -0.235 119.661 119.914 -0.031 0.000 2.219 772 V HA -0.222 3.925 4.120 0.046 0.000 0.248 772 V C 2.315 178.396 176.094 -0.022 0.000 1.053 772 V CA 2.271 64.555 62.300 -0.027 0.000 1.009 772 V CB -1.288 30.530 31.823 -0.009 0.000 0.636 772 V HN 0.572 nan 8.190 nan 0.000 0.445 773 G N -1.720 107.082 108.800 0.005 0.000 2.453 773 G HA2 -0.119 3.868 3.960 0.046 0.000 0.215 773 G HA3 -0.119 3.868 3.960 0.046 0.000 0.215 773 G C 1.750 176.672 174.900 0.036 0.000 1.147 773 G CA 0.794 45.910 45.100 0.026 0.000 0.802 773 G HN 0.491 nan 8.290 nan 0.000 0.535 774 S N 1.021 116.733 115.700 0.020 0.000 2.447 774 S HA -0.049 4.449 4.470 0.046 0.000 0.233 774 S C 2.458 177.033 174.600 -0.042 0.000 1.006 774 S CA 1.011 59.218 58.200 0.011 0.000 0.957 774 S CB -0.063 63.144 63.200 0.012 0.000 0.773 774 S HN 0.294 nan 8.310 nan 0.000 0.507 775 S N 1.835 117.491 115.700 -0.073 0.000 2.561 775 S HA 0.098 4.596 4.470 0.046 0.000 0.225 775 S C 0.450 175.046 174.600 -0.006 0.000 0.977 775 S CA -0.076 58.081 58.200 -0.072 0.000 0.926 775 S CB -0.266 62.876 63.200 -0.097 0.000 0.769 775 S HN 0.449 nan 8.310 nan 0.000 0.533 776 N N 1.667 120.396 118.700 0.048 0.000 2.359 776 N HA 0.066 4.833 4.740 0.046 0.000 0.261 776 N C -0.532 175.129 175.510 0.252 0.000 1.267 776 N CA 0.401 53.538 53.050 0.144 0.000 0.864 776 N CB 0.264 38.938 38.487 0.313 0.000 1.063 776 N HN 0.255 nan 8.380 nan 0.000 0.474 777 C N 3.729 123.190 119.300 0.268 0.000 3.181 777 C HA 0.576 5.064 4.460 0.046 0.000 0.362 777 C C -0.949 174.251 174.990 0.350 0.000 1.125 777 C CA -0.992 58.198 59.018 0.286 0.000 1.265 777 C CB 0.485 28.303 27.740 0.131 0.000 1.632 777 C HN 0.759 nan 8.230 nan 0.000 0.525 778 I N 4.929 125.734 120.570 0.392 0.000 2.418 778 I HA 0.510 4.707 4.170 0.046 0.000 0.287 778 I C -0.198 176.027 176.117 0.180 0.000 1.008 778 I CA 0.317 61.817 61.300 0.333 0.000 1.104 778 I CB 1.775 40.014 38.000 0.398 0.000 1.264 778 I HN 0.759 nan 8.210 nan 0.000 0.438 779 T N 8.324 122.965 114.554 0.146 0.000 2.749 779 T HA 0.533 4.910 4.350 0.046 0.000 0.287 779 T C -0.320 174.427 174.700 0.077 0.000 0.970 779 T CA -0.302 61.851 62.100 0.088 0.000 0.980 779 T CB 0.683 69.597 68.868 0.077 0.000 0.924 779 T HN 0.360 nan 8.240 nan 0.000 0.456 780 L N 3.909 125.167 121.223 0.058 0.000 2.365 780 L HA 0.667 5.035 4.340 0.046 0.000 0.273 780 L C -0.367 176.541 176.870 0.063 0.000 1.000 780 L CA -0.761 54.123 54.840 0.073 0.000 0.819 780 L CB 1.922 44.044 42.059 0.104 0.000 1.284 780 L HN 0.442 nan 8.230 nan 0.000 0.418 781 M N 3.427 123.074 119.600 0.078 0.000 2.327 781 M HA 0.453 4.961 4.480 0.046 0.000 0.298 781 M C -1.111 175.258 176.300 0.115 0.000 1.065 781 M CA -0.383 54.965 55.300 0.080 0.000 0.916 781 M CB 2.770 35.395 32.600 0.042 0.000 1.630 781 M HN 0.638 nan 8.290 nan 0.000 0.442 782 E N 1.631 121.929 120.200 0.164 0.000 2.445 782 E HA 0.806 5.184 4.350 0.046 0.000 0.279 782 E C -1.369 175.302 176.600 0.118 0.000 1.018 782 E CA -1.319 55.155 56.400 0.124 0.000 0.816 782 E CB 1.477 31.242 29.700 0.107 0.000 1.356 782 E HN 0.637 nan 8.360 nan 0.000 0.462 783 A N 0.904 123.766 122.820 0.069 0.000 2.445 783 A HA 0.512 4.860 4.320 0.046 0.000 0.242 783 A C -0.072 177.543 177.584 0.052 0.000 1.075 783 A CA 0.155 52.225 52.037 0.055 0.000 0.777 783 A CB 0.790 19.809 19.000 0.031 0.000 1.013 783 A HN 0.439 nan 8.150 nan 0.000 0.493 784 S N -0.208 115.524 115.700 0.054 0.000 2.579 784 S HA 0.767 5.265 4.470 0.046 0.000 0.272 784 S C -0.099 174.520 174.600 0.031 0.000 1.141 784 S CA 0.768 58.993 58.200 0.043 0.000 0.843 784 S CB 1.145 64.403 63.200 0.097 0.000 1.122 784 S HN 2.797 nan 8.310 nan 0.000 0.468 785 G N 3.089 111.900 108.800 0.018 0.000 2.728 785 G HA2 -0.118 3.870 3.960 0.046 0.000 0.294 785 G HA3 -0.118 3.870 3.960 0.046 0.000 0.294 785 G C -1.908 172.998 174.900 0.009 0.000 1.342 785 G CA -0.159 44.950 45.100 0.016 0.000 0.866 785 G HN 0.611 nan 8.290 nan 0.000 0.534 786 P HA -0.095 nan 4.420 nan 0.000 0.214 786 P C 1.825 179.128 177.300 0.006 0.000 1.163 786 P CA 2.727 65.830 63.100 0.005 0.000 0.889 786 P CB -0.404 31.299 31.700 0.006 0.000 0.790 787 T N -1.352 113.207 114.554 0.009 0.000 2.995 787 T HA -0.085 4.292 4.350 0.046 0.000 0.269 787 T C 1.017 175.723 174.700 0.010 0.000 1.091 787 T CA 0.792 62.898 62.100 0.009 0.000 1.128 787 T CB -0.889 67.986 68.868 0.010 0.000 0.891 787 T HN 0.329 nan 8.240 nan 0.000 0.492 788 N N 0.427 119.134 118.700 0.012 0.000 2.741 788 N HA -0.206 4.562 4.740 0.046 0.000 0.250 788 N C 0.451 175.972 175.510 0.019 0.000 1.115 788 N CA 0.693 53.751 53.050 0.014 0.000 0.724 788 N CB -0.493 38.000 38.487 0.009 0.000 1.090 788 N HN 0.587 nan 8.380 nan 0.000 0.558 789 E N -0.224 119.988 120.200 0.020 0.000 2.511 789 E HA 0.040 4.418 4.350 0.046 0.000 0.209 789 E C -0.670 175.945 176.600 0.026 0.000 0.986 789 E CA -0.242 56.170 56.400 0.021 0.000 0.974 789 E CB 0.403 30.112 29.700 0.016 0.000 1.030 789 E HN 0.298 nan 8.360 nan 0.000 0.490 790 D N 0.950 121.370 120.400 0.033 0.000 2.283 790 D HA 0.136 4.804 4.640 0.046 0.000 0.248 790 D C -0.429 175.906 176.300 0.059 0.000 1.072 790 D CA -0.350 53.675 54.000 0.041 0.000 0.929 790 D CB 1.850 42.677 40.800 0.045 0.000 1.182 790 D HN 0.033 nan 8.370 nan 0.000 0.433 791 L N 2.935 124.192 121.223 0.057 0.000 2.264 791 L HA 0.196 4.563 4.340 0.046 0.000 0.287 791 L C -1.075 175.846 176.870 0.085 0.000 1.039 791 L CA -0.707 54.171 54.840 0.063 0.000 0.829 791 L CB 0.259 42.336 42.059 0.030 0.000 1.211 791 L HN 0.237 nan 8.230 nan 0.000 0.427 792 Y N 5.871 126.178 120.300 0.011 0.000 2.377 792 Y HA 0.461 5.039 4.550 0.046 0.000 0.330 792 Y C -0.497 175.412 175.900 0.015 0.000 1.108 792 Y CA -0.055 58.052 58.100 0.012 0.000 1.308 792 Y CB 0.731 39.196 38.460 0.009 0.000 1.216 792 Y HN 0.631 nan 8.280 nan 0.000 0.518 793 I N 6.150 126.301 120.570 -0.698 0.000 2.582 793 I HA 0.552 4.750 4.170 0.046 0.000 0.292 793 I C -1.375 174.333 176.117 -0.683 0.000 1.066 793 I CA -0.330 60.673 61.300 -0.494 0.000 1.053 793 I CB 1.530 39.402 38.000 -0.215 0.000 1.241 793 I HN 0.746 nan 8.210 nan 0.000 0.421 794 S N 5.732 121.214 115.700 -0.365 0.000 2.549 794 S HA 0.684 5.182 4.470 0.046 0.000 0.280 794 S C -1.278 173.291 174.600 -0.052 0.000 1.109 794 S CA -0.675 57.412 58.200 -0.190 0.000 0.905 794 S CB 1.587 64.763 63.200 -0.041 0.000 1.081 794 S HN 0.676 nan 8.310 nan 0.000 0.477 795 C N 2.416 121.701 119.300 -0.024 0.000 2.364 795 C HA 0.779 5.267 4.460 0.046 0.000 0.324 795 C C -0.036 174.970 174.990 0.027 0.000 1.234 795 C CA -0.338 58.691 59.018 0.018 0.000 1.417 795 C CB 0.855 28.602 27.740 0.011 0.000 2.101 795 C HN 0.969 nan 8.230 nan 0.000 0.466 796 T N 5.123 119.708 114.554 0.052 0.000 2.779 796 T HA 0.560 4.937 4.350 0.046 0.000 0.280 796 T C -0.320 174.415 174.700 0.059 0.000 0.987 796 T CA -0.220 61.896 62.100 0.026 0.000 0.966 796 T CB 0.798 69.660 68.868 -0.010 0.000 0.933 796 T HN 0.570 nan 8.240 nan 0.000 0.442 797 M N 4.795 124.414 119.600 0.032 0.000 1.980 797 M HA 0.271 4.778 4.480 0.046 0.000 0.282 797 M C -2.139 174.178 176.300 0.028 0.000 0.878 797 M CA -2.010 53.334 55.300 0.073 0.000 0.900 797 M CB 2.484 35.120 32.600 0.059 0.000 1.577 797 M HN 0.247 nan 8.290 nan 0.000 0.396 798 P HA 0.003 nan 4.420 nan 0.000 0.233 798 P C 0.151 177.454 177.300 0.005 0.000 1.167 798 P CA 0.725 63.789 63.100 -0.059 0.000 0.770 798 P CB 0.257 31.840 31.700 -0.194 0.000 0.837 799 S N -1.389 114.348 115.700 0.061 0.000 2.526 799 S HA 0.347 4.844 4.470 0.046 0.000 0.220 799 S C -0.064 174.580 174.600 0.074 0.000 1.159 799 S CA -0.609 57.630 58.200 0.064 0.000 1.196 799 S CB -1.119 62.132 63.200 0.086 0.000 1.225 799 S HN -0.080 nan 8.310 nan 0.000 0.432 800 I N 2.431 123.043 120.570 0.070 0.000 2.406 800 I HA 0.160 4.358 4.170 0.046 0.000 0.293 800 I C 0.086 176.267 176.117 0.107 0.000 1.101 800 I CA 0.117 61.480 61.300 0.106 0.000 1.334 800 I CB 0.287 38.342 38.000 0.091 0.000 1.421 800 I HN 0.358 nan 8.210 nan 0.000 0.513 801 E N 7.356 127.646 120.200 0.151 0.000 2.115 801 E HA 0.658 5.035 4.350 0.046 0.000 0.282 801 E C -0.655 175.973 176.600 0.046 0.000 0.987 801 E CA -0.211 56.247 56.400 0.096 0.000 0.797 801 E CB 1.866 31.627 29.700 0.101 0.000 1.086 801 E HN 0.474 nan 8.360 nan 0.000 0.397 802 I N 1.455 122.005 120.570 -0.034 0.000 3.149 802 I HA 0.717 4.915 4.170 0.046 0.000 0.310 802 I C -1.035 175.012 176.117 -0.117 0.000 1.343 802 I CA -0.436 60.781 61.300 -0.138 0.000 0.955 802 I CB 2.313 40.250 38.000 -0.105 0.000 1.309 802 I HN 0.593 nan 8.210 nan 0.000 0.478 803 G N 0.307 109.018 108.800 -0.147 0.000 2.411 803 G HA2 0.399 4.387 3.960 0.046 0.000 0.295 803 G HA3 0.399 4.387 3.960 0.046 0.000 0.295 803 G C -0.464 174.369 174.900 -0.112 0.000 1.542 803 G CA 0.242 45.275 45.100 -0.112 0.000 0.814 803 G HN 0.680 nan 8.290 nan 0.000 0.557 804 T N -2.715 111.786 114.554 -0.089 0.000 3.040 804 T HA 0.465 4.843 4.350 0.046 0.000 0.266 804 T C 0.343 175.010 174.700 -0.054 0.000 1.005 804 T CA 0.313 62.369 62.100 -0.072 0.000 0.906 804 T CB 0.432 69.263 68.868 -0.061 0.000 1.082 804 T HN 0.677 nan 8.240 nan 0.000 0.531 805 V N 1.126 121.007 119.914 -0.054 0.000 2.715 805 V HA 0.829 4.977 4.120 0.046 0.000 0.310 805 V C 0.840 176.915 176.094 -0.031 0.000 1.054 805 V CA 0.063 62.343 62.300 -0.034 0.000 0.928 805 V CB 0.766 32.575 31.823 -0.024 0.000 1.007 805 V HN 0.892 nan 8.190 nan 0.000 0.437 806 G N 2.193 110.983 108.800 -0.017 0.000 2.746 806 G HA2 0.404 4.392 3.960 0.046 0.000 0.685 806 G HA3 0.404 4.392 3.960 0.046 0.000 0.685 806 G C 0.522 175.411 174.900 -0.017 0.000 1.350 806 G CA -0.293 44.800 45.100 -0.011 0.000 0.837 806 G HN 2.235 nan 8.290 nan 0.000 0.564 807 G N -0.179 108.616 108.800 -0.008 0.000 2.651 807 G HA2 0.092 4.079 3.960 0.046 0.000 0.315 807 G HA3 0.092 4.079 3.960 0.046 0.000 0.315 807 G C 2.029 176.925 174.900 -0.005 0.000 1.258 807 G CA 2.297 47.393 45.100 -0.006 0.000 1.002 807 G HN 2.524 nan 8.290 nan 0.000 0.551 808 G N -0.647 108.147 108.800 -0.010 0.000 2.484 808 G HA2 0.159 4.147 3.960 0.046 0.000 0.218 808 G HA3 0.159 4.147 3.960 0.046 0.000 0.218 808 G C 1.861 176.753 174.900 -0.013 0.000 1.130 808 G CA 2.233 47.331 45.100 -0.004 0.000 0.784 808 G HN 1.882 nan 8.290 nan 0.000 0.543 809 T N -1.503 113.034 114.554 -0.029 0.000 3.163 809 T HA -0.003 4.375 4.350 0.046 0.000 0.260 809 T C 1.834 176.521 174.700 -0.022 0.000 1.156 809 T CA 0.769 62.850 62.100 -0.032 0.000 1.072 809 T CB -0.223 68.617 68.868 -0.046 0.000 0.937 809 T HN 0.109 nan 8.240 nan 0.000 0.528 810 N N 1.036 119.727 118.700 -0.016 0.000 2.457 810 N HA 0.161 4.929 4.740 0.046 0.000 0.180 810 N C 0.385 175.882 175.510 -0.023 0.000 1.050 810 N CA 0.296 53.337 53.050 -0.015 0.000 0.906 810 N CB -0.153 38.329 38.487 -0.009 0.000 0.968 810 N HN 0.531 nan 8.380 nan 0.000 0.445 811 L N 0.972 122.185 121.223 -0.018 0.000 2.350 811 L HA 0.239 4.607 4.340 0.046 0.000 0.275 811 L C 1.700 178.548 176.870 -0.036 0.000 1.099 811 L CA -0.427 54.396 54.840 -0.028 0.000 0.808 811 L CB 1.196 43.265 42.059 0.016 0.000 1.149 811 L HN -0.110 nan 8.230 nan 0.000 0.442 812 L N 2.301 123.484 121.223 -0.066 0.000 2.056 812 L HA -0.091 4.277 4.340 0.046 0.000 0.207 812 L C -0.404 176.442 176.870 -0.040 0.000 1.078 812 L CA 1.215 56.020 54.840 -0.058 0.000 0.749 812 L CB -1.414 40.596 42.059 -0.081 0.000 0.901 812 L HN 0.583 nan 8.230 nan 0.000 0.433 813 P HA -0.193 nan 4.420 nan 0.000 0.215 813 P C 1.375 178.670 177.300 -0.009 0.000 1.157 813 P CA 1.191 64.281 63.100 -0.016 0.000 0.868 813 P CB -0.090 31.611 31.700 0.002 0.000 0.788 814 Q N -0.356 119.441 119.800 -0.005 0.000 2.230 814 Q HA -0.107 4.261 4.340 0.046 0.000 0.202 814 Q C 2.004 177.996 176.000 -0.014 0.000 0.963 814 Q CA 1.164 56.963 55.803 -0.007 0.000 0.866 814 Q CB -1.014 27.720 28.738 -0.006 0.000 0.931 814 Q HN 0.446 nan 8.270 nan 0.000 0.452 815 Q N 0.753 120.543 119.800 -0.017 0.000 2.167 815 Q HA -0.037 4.331 4.340 0.046 0.000 0.202 815 Q C 2.131 178.125 176.000 -0.011 0.000 0.970 815 Q CA 1.350 57.143 55.803 -0.017 0.000 0.855 815 Q CB -0.173 28.553 28.738 -0.020 0.000 0.911 815 Q HN 0.506 nan 8.270 nan 0.000 0.438 816 A N 0.283 123.097 122.820 -0.011 0.000 1.883 816 A HA -0.218 4.130 4.320 0.046 0.000 0.217 816 A C 2.307 179.893 177.584 0.002 0.000 1.186 816 A CA 1.438 53.472 52.037 -0.005 0.000 0.624 816 A CB -0.966 18.029 19.000 -0.008 0.000 0.822 816 A HN 0.499 nan 8.150 nan 0.000 0.444 817 C N -0.826 118.476 119.300 0.002 0.000 2.429 817 C HA -0.023 4.465 4.460 0.046 0.000 0.277 817 C C 2.632 177.627 174.990 0.009 0.000 1.262 817 C CA 0.932 59.955 59.018 0.008 0.000 1.733 817 C CB -1.533 26.210 27.740 0.006 0.000 2.010 817 C HN 0.624 nan 8.230 nan 0.000 0.483 818 L N 0.197 121.419 121.223 -0.001 0.000 2.083 818 L HA -0.224 4.144 4.340 0.046 0.000 0.209 818 L C 2.783 179.661 176.870 0.013 0.000 1.083 818 L CA 1.495 56.333 54.840 -0.004 0.000 0.752 818 L CB -0.715 41.333 42.059 -0.017 0.000 0.899 818 L HN 0.464 nan 8.230 nan 0.000 0.433 819 Q N -0.773 119.035 119.800 0.013 0.000 2.167 819 Q HA -0.179 4.189 4.340 0.046 0.000 0.202 819 Q C 2.369 178.389 176.000 0.034 0.000 0.970 819 Q CA 1.168 56.983 55.803 0.020 0.000 0.855 819 Q CB -0.051 28.693 28.738 0.010 0.000 0.911 819 Q HN 0.517 nan 8.270 nan 0.000 0.438 820 M N 0.199 119.821 119.600 0.036 0.000 2.089 820 M HA -0.235 4.273 4.480 0.046 0.000 0.257 820 M C 1.792 178.149 176.300 0.096 0.000 1.071 820 M CA 1.551 56.882 55.300 0.052 0.000 1.096 820 M CB -0.115 32.514 32.600 0.048 0.000 1.330 820 M HN 0.250 nan 8.290 nan 0.000 0.403 821 L N -1.350 119.940 121.223 0.111 0.000 2.492 821 L HA 0.112 4.480 4.340 0.046 0.000 0.223 821 L C 1.280 178.282 176.870 0.220 0.000 1.132 821 L CA 0.375 55.336 54.840 0.202 0.000 0.850 821 L CB -0.367 41.741 42.059 0.081 0.000 0.966 821 L HN 0.621 nan 8.230 nan 0.000 0.454 822 G N 0.635 109.506 108.800 0.119 0.000 2.149 822 G HA2 -0.249 3.739 3.960 0.046 0.000 0.235 822 G HA3 -0.249 3.739 3.960 0.046 0.000 0.235 822 G C 0.577 175.520 174.900 0.072 0.000 1.018 822 G CA 0.348 45.504 45.100 0.094 0.000 0.728 822 G HN 0.337 nan 8.290 nan 0.000 0.508 823 V N -3.179 116.762 119.914 0.045 0.000 3.346 823 V HA 0.474 4.622 4.120 0.046 0.000 0.309 823 V C 0.793 176.884 176.094 -0.005 0.000 1.457 823 V CA 0.514 62.822 62.300 0.014 0.000 1.069 823 V CB 0.856 32.672 31.823 -0.012 0.000 0.944 823 V HN 0.421 nan 8.190 nan 0.000 0.449 824 Q N 2.200 122.001 119.800 0.001 0.000 2.274 824 Q HA 0.422 4.789 4.340 0.046 0.000 0.280 824 Q C 0.768 176.763 176.000 -0.009 0.000 1.047 824 Q CA 1.889 57.687 55.803 -0.008 0.000 0.907 824 Q CB 0.640 29.376 28.738 -0.003 0.000 1.171 824 Q HN 1.148 nan 8.270 nan 0.000 0.381 825 G N 2.810 111.600 108.800 -0.017 0.000 2.698 825 G HA2 -0.180 3.808 3.960 0.046 0.000 0.233 825 G HA3 -0.180 3.808 3.960 0.046 0.000 0.233 825 G C -0.606 174.284 174.900 -0.016 0.000 1.352 825 G CA -0.268 44.825 45.100 -0.013 0.000 0.879 825 G HN 1.054 nan 8.290 nan 0.000 0.567 826 A N -1.243 121.574 122.820 -0.005 0.000 2.371 826 A HA 0.545 4.893 4.320 0.046 0.000 0.257 826 A C 0.715 178.303 177.584 0.008 0.000 1.089 826 A CA 0.756 52.791 52.037 -0.004 0.000 0.794 826 A CB 0.823 19.843 19.000 0.033 0.000 1.029 826 A HN 2.255 nan 8.150 nan 0.000 0.488 827 C N 3.697 122.999 119.300 0.002 0.000 2.255 827 C HA 0.477 4.965 4.460 0.046 0.000 0.326 827 C C 1.343 176.356 174.990 0.038 0.000 1.258 827 C CA -0.872 58.155 59.018 0.015 0.000 1.676 827 C CB -0.347 27.395 27.740 0.004 0.000 2.314 827 C HN 0.911 nan 8.230 nan 0.000 0.509 828 K N 2.514 122.940 120.400 0.043 0.000 2.031 828 K HA -0.021 4.326 4.320 0.046 0.000 0.205 828 K C 1.189 177.823 176.600 0.057 0.000 1.049 828 K CA 1.586 57.908 56.287 0.058 0.000 0.939 828 K CB -0.126 32.401 32.500 0.044 0.000 0.717 828 K HN 0.732 nan 8.250 nan 0.000 0.438 829 D N 0.319 120.744 120.400 0.042 0.000 2.355 829 D HA -0.052 4.616 4.640 0.046 0.000 0.218 829 D C 0.057 176.381 176.300 0.040 0.000 1.004 829 D CA 0.503 54.526 54.000 0.038 0.000 0.880 829 D CB 0.024 40.841 40.800 0.029 0.000 0.911 829 D HN 0.057 nan 8.370 nan 0.000 0.528 830 N N 0.361 119.086 118.700 0.041 0.000 2.785 830 N HA 0.133 4.901 4.740 0.046 0.000 0.224 830 N C -2.960 172.566 175.510 0.027 0.000 1.448 830 N CA -1.251 51.821 53.050 0.036 0.000 0.748 830 N CB 0.898 39.400 38.487 0.025 0.000 1.385 830 N HN -0.281 nan 8.380 nan 0.000 0.538 831 P HA 0.201 nan 4.420 nan 0.000 0.258 831 P C 0.853 178.104 177.300 -0.081 0.000 1.187 831 P CA 1.059 64.159 63.100 0.000 0.000 0.767 831 P CB 0.418 32.203 31.700 0.142 0.000 0.770 832 G N 3.170 111.892 108.800 -0.129 0.000 2.231 832 G HA2 -0.238 3.749 3.960 0.046 0.000 0.206 832 G HA3 -0.238 3.749 3.960 0.046 0.000 0.206 832 G C 1.093 175.951 174.900 -0.070 0.000 0.996 832 G CA 0.329 45.353 45.100 -0.126 0.000 0.645 832 G HN 0.511 nan 8.290 nan 0.000 0.498 833 E N 1.491 121.666 120.200 -0.042 0.000 2.106 833 E HA -0.039 4.339 4.350 0.046 0.000 0.192 833 E C 2.201 178.788 176.600 -0.022 0.000 0.984 833 E CA 1.939 58.327 56.400 -0.019 0.000 0.806 833 E CB -0.321 29.379 29.700 -0.000 0.000 0.750 833 E HN 0.462 nan 8.360 nan 0.000 0.458 834 N N 0.349 119.031 118.700 -0.029 0.000 2.120 834 N HA -0.102 4.666 4.740 0.046 0.000 0.188 834 N C 1.586 177.067 175.510 -0.049 0.000 1.024 834 N CA 1.655 54.688 53.050 -0.029 0.000 0.852 834 N CB -0.646 37.824 38.487 -0.028 0.000 1.003 834 N HN 0.313 nan 8.380 nan 0.000 0.424 835 A N 1.235 124.016 122.820 -0.064 0.000 1.930 835 A HA -0.058 4.290 4.320 0.046 0.000 0.217 835 A C 2.252 179.800 177.584 -0.060 0.000 1.175 835 A CA 0.958 52.952 52.037 -0.072 0.000 0.627 835 A CB -0.313 18.637 19.000 -0.084 0.000 0.815 835 A HN 0.194 nan 8.150 nan 0.000 0.443 836 R N -1.178 119.292 120.500 -0.050 0.000 2.075 836 R HA -0.157 4.210 4.340 0.046 0.000 0.232 836 R C 2.484 178.757 176.300 -0.045 0.000 1.126 836 R CA 1.639 57.716 56.100 -0.038 0.000 0.963 836 R CB -0.221 30.063 30.300 -0.026 0.000 0.858 836 R HN 0.605 nan 8.270 nan 0.000 0.435 837 Q N 0.914 120.686 119.800 -0.047 0.000 2.079 837 Q HA -0.130 4.238 4.340 0.046 0.000 0.200 837 Q C 1.866 177.782 176.000 -0.140 0.000 0.974 837 Q CA 1.263 57.024 55.803 -0.069 0.000 0.840 837 Q CB -0.243 28.481 28.738 -0.024 0.000 0.898 837 Q HN 0.204 nan 8.270 nan 0.000 0.430 838 L N 0.096 121.251 121.223 -0.113 0.000 2.083 838 L HA 0.004 4.371 4.340 0.046 0.000 0.209 838 L C 2.040 178.853 176.870 -0.095 0.000 1.083 838 L CA 2.151 56.917 54.840 -0.124 0.000 0.752 838 L CB -1.108 40.893 42.059 -0.096 0.000 0.899 838 L HN 0.249 nan 8.230 nan 0.000 0.433 839 A N -0.463 122.318 122.820 -0.064 0.000 1.902 839 A HA -0.196 4.152 4.320 0.046 0.000 0.217 839 A C 2.399 179.955 177.584 -0.046 0.000 1.181 839 A CA 1.608 53.627 52.037 -0.029 0.000 0.623 839 A CB -0.503 18.487 19.000 -0.018 0.000 0.818 839 A HN 0.485 nan 8.150 nan 0.000 0.443 840 R N -0.664 119.792 120.500 -0.074 0.000 2.081 840 R HA -0.062 4.305 4.340 0.046 0.000 0.235 840 R C 2.012 178.234 176.300 -0.129 0.000 1.131 840 R CA 1.575 57.626 56.100 -0.082 0.000 0.960 840 R CB -0.560 29.696 30.300 -0.074 0.000 0.856 840 R HN 0.576 nan 8.270 nan 0.000 0.436 841 I N 0.359 120.794 120.570 -0.225 0.000 2.226 841 I HA -0.253 3.945 4.170 0.046 0.000 0.245 841 I C 2.362 178.393 176.117 -0.143 0.000 1.100 841 I CA 1.063 62.185 61.300 -0.296 0.000 1.374 841 I CB -0.226 37.496 38.000 -0.464 0.000 1.057 841 I HN -0.059 nan 8.210 nan 0.000 0.413 842 V N -0.108 119.756 119.914 -0.083 0.000 2.295 842 V HA -0.362 3.785 4.120 0.046 0.000 0.246 842 V C 2.551 178.625 176.094 -0.033 0.000 1.049 842 V CA 2.049 64.334 62.300 -0.024 0.000 1.024 842 V CB -0.504 31.351 31.823 0.053 0.000 0.648 842 V HN 0.649 nan 8.190 nan 0.000 0.447 843 C N 0.689 119.970 119.300 -0.031 0.000 2.440 843 C HA -0.017 4.471 4.460 0.046 0.000 0.278 843 C C 2.927 177.900 174.990 -0.027 0.000 1.295 843 C CA 0.845 59.849 59.018 -0.022 0.000 1.738 843 C CB -1.498 26.233 27.740 -0.014 0.000 1.987 843 C HN 0.649 nan 8.230 nan 0.000 0.492 844 G N -0.614 108.164 108.800 -0.037 0.000 2.408 844 G HA2 -0.131 3.857 3.960 0.046 0.000 0.217 844 G HA3 -0.131 3.857 3.960 0.046 0.000 0.217 844 G C 1.762 176.649 174.900 -0.022 0.000 1.150 844 G CA 1.551 46.636 45.100 -0.026 0.000 0.776 844 G HN 0.540 nan 8.290 nan 0.000 0.542 845 T N 0.715 115.249 114.554 -0.034 0.000 2.904 845 T HA -0.027 4.351 4.350 0.046 0.000 0.267 845 T C 2.519 177.194 174.700 -0.041 0.000 1.059 845 T CA 0.824 62.907 62.100 -0.029 0.000 1.137 845 T CB -0.030 68.817 68.868 -0.035 0.000 0.879 845 T HN 0.059 nan 8.240 nan 0.000 0.467 846 V N 1.724 121.609 119.914 -0.049 0.000 2.343 846 V HA -0.177 3.971 4.120 0.046 0.000 0.247 846 V C 2.442 178.522 176.094 -0.023 0.000 1.051 846 V CA 1.726 63.990 62.300 -0.059 0.000 1.036 846 V CB -0.545 31.248 31.823 -0.050 0.000 0.654 846 V HN 0.478 nan 8.190 nan 0.000 0.451 847 M N -0.223 119.368 119.600 -0.014 0.000 2.117 847 M HA -0.169 4.338 4.480 0.046 0.000 0.262 847 M C 2.172 178.473 176.300 0.003 0.000 1.065 847 M CA 2.129 57.424 55.300 -0.009 0.000 1.114 847 M CB -0.287 32.297 32.600 -0.026 0.000 1.361 847 M HN 0.361 nan 8.290 nan 0.000 0.408 848 A N 0.136 122.958 122.820 0.003 0.000 1.883 848 A HA -0.111 4.237 4.320 0.046 0.000 0.217 848 A C 2.272 179.881 177.584 0.041 0.000 1.186 848 A CA 1.984 54.031 52.037 0.016 0.000 0.624 848 A CB -1.754 17.254 19.000 0.014 0.000 0.822 848 A HN 0.629 nan 8.150 nan 0.000 0.444 849 G N -0.680 108.146 108.800 0.043 0.000 2.422 849 G HA2 -0.185 3.803 3.960 0.046 0.000 0.218 849 G HA3 -0.185 3.803 3.960 0.046 0.000 0.218 849 G C 1.401 176.474 174.900 0.289 0.000 1.146 849 G CA 1.006 46.187 45.100 0.134 0.000 0.769 849 G HN 0.504 nan 8.290 nan 0.000 0.547 850 E N 0.389 120.686 120.200 0.163 0.000 2.047 850 E HA -0.028 4.350 4.350 0.046 0.000 0.191 850 E C 2.666 179.306 176.600 0.066 0.000 0.987 850 E CA 0.303 56.782 56.400 0.133 0.000 0.799 850 E CB -0.452 29.294 29.700 0.077 0.000 0.752 850 E HN 0.404 nan 8.360 nan 0.000 0.449 851 L N 0.729 121.978 121.223 0.043 0.000 2.013 851 L HA -0.239 4.129 4.340 0.046 0.000 0.212 851 L C 2.737 179.619 176.870 0.020 0.000 1.073 851 L CA 1.439 56.290 54.840 0.019 0.000 0.753 851 L CB -0.363 41.702 42.059 0.010 0.000 0.890 851 L HN 0.129 nan 8.230 nan 0.000 0.432 852 S N -0.384 115.338 115.700 0.036 0.000 2.345 852 S HA -0.179 4.319 4.470 0.046 0.000 0.220 852 S C 1.852 176.449 174.600 -0.005 0.000 1.031 852 S CA 1.327 59.542 58.200 0.024 0.000 0.996 852 S CB -0.262 62.965 63.200 0.045 0.000 0.882 852 S HN 0.292 nan 8.310 nan 0.000 0.445 853 L N 1.740 122.945 121.223 -0.031 0.000 2.083 853 L HA 0.046 4.414 4.340 0.046 0.000 0.209 853 L C 2.201 179.012 176.870 -0.097 0.000 1.083 853 L CA 1.861 56.616 54.840 -0.142 0.000 0.752 853 L CB -0.698 41.089 42.059 -0.454 0.000 0.899 853 L HN 0.315 nan 8.230 nan 0.000 0.433 854 M N -0.830 118.736 119.600 -0.058 0.000 2.229 854 M HA -0.083 4.425 4.480 0.046 0.000 0.264 854 M C 2.306 178.595 176.300 -0.019 0.000 1.063 854 M CA 1.542 56.822 55.300 -0.033 0.000 1.114 854 M CB -1.527 31.067 32.600 -0.009 0.000 1.387 854 M HN 0.460 nan 8.290 nan 0.000 0.420 855 A N -0.050 122.762 122.820 -0.014 0.000 1.930 855 A HA 0.156 4.504 4.320 0.046 0.000 0.215 855 A C 2.434 180.014 177.584 -0.007 0.000 1.176 855 A CA 1.515 53.548 52.037 -0.007 0.000 0.632 855 A CB -0.731 18.268 19.000 -0.003 0.000 0.819 855 A HN 0.427 nan 8.150 nan 0.000 0.445 856 A N 0.162 122.974 122.820 -0.014 0.000 1.865 856 A HA -0.111 4.237 4.320 0.046 0.000 0.217 856 A C 2.141 179.728 177.584 0.004 0.000 1.191 856 A CA 1.658 53.691 52.037 -0.007 0.000 0.623 856 A CB -0.711 18.279 19.000 -0.017 0.000 0.826 856 A HN 0.467 nan 8.150 nan 0.000 0.444 857 L N -0.934 120.281 121.223 -0.013 0.000 2.141 857 L HA -0.141 4.226 4.340 0.046 0.000 0.209 857 L C 3.012 179.882 176.870 -0.001 0.000 1.094 857 L CA 0.921 55.755 54.840 -0.010 0.000 0.763 857 L CB -0.469 41.573 42.059 -0.029 0.000 0.908 857 L HN 0.435 nan 8.230 nan 0.000 0.437 858 A N -0.070 122.749 122.820 -0.002 0.000 1.968 858 A HA -0.045 4.303 4.320 0.046 0.000 0.217 858 A C 2.477 180.066 177.584 0.009 0.000 1.169 858 A CA 1.486 53.524 52.037 0.003 0.000 0.638 858 A CB -0.502 18.499 19.000 0.003 0.000 0.812 858 A HN 0.370 nan 8.150 nan 0.000 0.446 859 A N -1.431 121.396 122.820 0.012 0.000 2.016 859 A HA 0.383 4.731 4.320 0.046 0.000 0.217 859 A C 1.844 179.448 177.584 0.034 0.000 1.162 859 A CA 1.298 53.346 52.037 0.018 0.000 0.662 859 A CB -0.986 18.023 19.000 0.014 0.000 0.812 859 A HN 1.922 nan 8.150 nan 0.000 0.450 860 G N -1.723 107.103 108.800 0.042 0.000 2.298 860 G HA2 -0.266 3.722 3.960 0.046 0.000 0.287 860 G HA3 -0.266 3.722 3.960 0.046 0.000 0.287 860 G C 0.317 175.299 174.900 0.136 0.000 1.075 860 G CA 1.037 46.170 45.100 0.056 0.000 0.960 860 G HN 1.195 nan 8.290 nan 0.000 0.502 861 H N -3.253 115.809 119.070 -0.014 0.000 4.251 861 H HA -0.198 4.384 4.556 0.044 0.000 0.125 861 H C 1.057 176.379 175.328 -0.009 0.000 0.689 861 H CA 1.608 57.649 56.048 -0.012 0.000 1.244 861 H CB -0.940 28.816 29.762 -0.011 0.000 0.672 861 H HN 0.585 nan 8.280 nan 0.000 0.576 862 L N 0.000 121.264 121.223 0.069 0.000 2.949 862 L HA 0.000 4.368 4.340 0.046 0.000 0.249 862 L CA 0.000 54.855 54.840 0.026 0.000 0.813 862 L CB 0.000 42.079 42.059 0.034 0.000 0.961 862 L HN 0.000 nan 8.230 nan 0.000 0.502