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 2q6b_1_A DATA FIRST_RESID 440 DATA SEQUENCE HEPRPNEECL QILGNAEKGA KFLSDAEIIQ LVNAKHIPAY KLETLIETHE DATA SEQUENCE RGVSIRRQLL SKKLSEPSSL QYLPYRDYNY SLVMGACCEN VIGYMPIPVG DATA SEQUENCE VAGPLCLDEK EFQVPMATTE GCLVASTNRG CRAIGLGGGA SSRVLADGMT DATA SEQUENCE RGPVVRLPRA CDSAEVKAWL ETSEGFAVIK EAFDSTSRFA RLQKLHTSIA DATA SEQUENCE GRNLYIRFQS RSGDAMGMNM ISKGTEKALS KLHEYFPEMQ ILAVSGNYCT DATA SEQUENCE DKKPAAINWI EGRGKSVVCE AVIPAKVVRE VLKTTTEAMI EVNINKNLVG DATA SEQUENCE SAMAGSIGGY NAHAANIVTA IYIACGQDAA QNVGSSNCIT LMEASGPTNE DATA SEQUENCE DLYISCTMPS IEIGTVGGGT NLLPQQACLQ MLGVQGACKD NPGENARQLA DATA SEQUENCE RIVCGTVMAG ELSLMAALAA GHLVK 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 440 H HA 0.000 nan 4.556 nan 0.000 0.296 440 H C 0.000 175.329 175.328 0.002 0.000 0.993 440 H CA 0.000 56.048 56.048 0.001 0.000 1.023 440 H CB 0.000 29.764 29.762 0.004 0.000 1.292 441 E N 1.128 121.365 120.200 0.062 0.000 2.343 441 E HA 0.233 4.614 4.350 0.053 0.000 0.269 441 E C -2.339 174.266 176.600 0.008 0.000 1.047 441 E CA -2.015 54.385 56.400 0.001 0.000 0.874 441 E CB 0.475 30.194 29.700 0.032 0.000 1.033 441 E HN 0.424 nan 8.360 nan 0.000 0.409 442 P HA 0.095 nan 4.420 nan 0.000 0.265 442 P C -0.292 177.032 177.300 0.039 0.000 1.222 442 P CA 0.189 63.285 63.100 -0.006 0.000 0.767 442 P CB 0.332 32.020 31.700 -0.020 0.000 0.801 443 R N 4.980 125.524 120.500 0.073 0.000 2.615 443 R HA 0.307 4.679 4.340 0.053 0.000 0.270 443 R C -1.717 174.601 176.300 0.030 0.000 1.081 443 R CA -1.373 54.763 56.100 0.060 0.000 1.154 443 R CB -0.603 29.741 30.300 0.074 0.000 1.063 443 R HN 0.401 nan 8.270 nan 0.000 0.519 444 P HA -0.104 nan 4.420 nan 0.000 0.269 444 P C -0.396 176.896 177.300 -0.013 0.000 1.217 444 P CA 0.201 63.303 63.100 0.003 0.000 0.783 444 P CB 0.494 32.193 31.700 -0.002 0.000 0.898 445 N N 0.525 119.208 118.700 -0.029 0.000 2.244 445 N HA -0.170 4.602 4.740 0.053 0.000 0.183 445 N C 1.636 177.065 175.510 -0.135 0.000 1.016 445 N CA 0.791 53.794 53.050 -0.080 0.000 0.866 445 N CB 0.037 38.466 38.487 -0.096 0.000 0.980 445 N HN 0.624 nan 8.380 nan 0.000 0.430 446 E N 1.315 121.453 120.200 -0.105 0.000 2.106 446 E HA -0.147 4.234 4.350 0.053 0.000 0.192 446 E C 1.694 178.254 176.600 -0.066 0.000 0.984 446 E CA 0.789 57.130 56.400 -0.098 0.000 0.806 446 E CB 0.199 29.859 29.700 -0.066 0.000 0.750 446 E HN 0.265 nan 8.360 nan 0.000 0.458 447 E N -0.254 119.921 120.200 -0.042 0.000 2.106 447 E HA -0.156 4.226 4.350 0.053 0.000 0.192 447 E C 2.077 178.666 176.600 -0.018 0.000 0.984 447 E CA 0.962 57.347 56.400 -0.024 0.000 0.806 447 E CB -0.012 29.684 29.700 -0.007 0.000 0.750 447 E HN 0.391 nan 8.360 nan 0.000 0.458 448 C N 0.267 119.556 119.300 -0.018 0.000 2.432 448 C HA -0.029 4.463 4.460 0.053 0.000 0.280 448 C C 2.522 177.500 174.990 -0.019 0.000 1.353 448 C CA 0.279 59.296 59.018 -0.002 0.000 1.766 448 C CB -0.801 26.943 27.740 0.006 0.000 1.924 448 C HN 0.362 nan 8.230 nan 0.000 0.509 449 L N 0.086 121.278 121.223 -0.053 0.000 2.418 449 L HA -0.063 4.308 4.340 0.053 0.000 0.218 449 L C 2.655 179.499 176.870 -0.044 0.000 1.125 449 L CA 0.841 55.647 54.840 -0.057 0.000 0.835 449 L CB -0.581 41.416 42.059 -0.104 0.000 0.953 449 L HN 0.434 nan 8.230 nan 0.000 0.454 450 Q N 0.310 120.085 119.800 -0.042 0.000 2.096 450 Q HA -0.135 4.236 4.340 0.053 0.000 0.197 450 Q C 2.230 178.204 176.000 -0.042 0.000 0.964 450 Q CA 1.206 56.984 55.803 -0.040 0.000 0.838 450 Q CB 0.213 28.928 28.738 -0.039 0.000 0.906 450 Q HN 0.384 nan 8.270 nan 0.000 0.444 451 I N 0.552 121.101 120.570 -0.035 0.000 2.315 451 I HA -0.238 3.964 4.170 0.053 0.000 0.248 451 I C 2.104 178.202 176.117 -0.032 0.000 1.117 451 I CA 0.622 61.896 61.300 -0.042 0.000 1.404 451 I CB -0.246 37.749 38.000 -0.008 0.000 1.071 451 I HN 0.239 nan 8.210 nan 0.000 0.419 452 L N 0.368 121.585 121.223 -0.011 0.000 2.017 452 L HA -0.025 4.346 4.340 0.053 0.000 0.208 452 L C 1.886 178.747 176.870 -0.015 0.000 1.073 452 L CA 1.799 56.638 54.840 -0.002 0.000 0.745 452 L CB -0.836 41.223 42.059 0.001 0.000 0.894 452 L HN 0.216 nan 8.230 nan 0.000 0.432 453 G N -0.822 107.963 108.800 -0.024 0.000 3.882 453 G HA2 -0.022 3.969 3.960 0.053 0.000 0.283 453 G HA3 -0.022 3.969 3.960 0.053 0.000 0.283 453 G C 0.745 175.622 174.900 -0.037 0.000 1.283 453 G CA -0.133 44.951 45.100 -0.026 0.000 1.402 453 G HN 0.312 nan 8.290 nan 0.000 0.618 454 N N 0.857 119.526 118.700 -0.052 0.000 2.428 454 N HA 0.083 4.855 4.740 0.053 0.000 0.181 454 N C 1.944 177.414 175.510 -0.067 0.000 1.028 454 N CA 1.375 54.382 53.050 -0.071 0.000 0.877 454 N CB 0.455 38.875 38.487 -0.113 0.000 1.064 454 N HN 0.477 nan 8.380 nan 0.000 0.434 455 A N 0.095 122.877 122.820 -0.063 0.000 3.246 455 A HA -0.161 4.190 4.320 0.053 0.000 0.224 455 A C 1.311 178.855 177.584 -0.067 0.000 0.727 455 A CA 1.312 53.320 52.037 -0.049 0.000 1.612 455 A CB -1.821 17.157 19.000 -0.037 0.000 1.086 455 A HN 0.399 nan 8.150 nan 0.000 0.673 456 E N 0.202 120.337 120.200 -0.108 0.000 2.216 456 E HA -0.009 4.373 4.350 0.053 0.000 0.192 456 E C 1.715 178.159 176.600 -0.261 0.000 0.988 456 E CA 1.501 57.812 56.400 -0.147 0.000 0.834 456 E CB -0.094 29.508 29.700 -0.163 0.000 0.772 456 E HN 0.851 nan 8.360 nan 0.000 0.479 457 K N -0.680 119.530 120.400 -0.318 0.000 2.324 457 K HA 0.303 4.655 4.320 0.053 0.000 0.222 457 K C 1.099 177.664 176.600 -0.058 0.000 1.107 457 K CA 0.531 56.503 56.287 -0.526 0.000 0.873 457 K CB 0.237 32.321 32.500 -0.692 0.000 1.270 457 K HN 0.118 nan 8.250 nan 0.000 0.456 458 G N 0.900 109.680 108.800 -0.034 0.000 2.598 458 G HA2 -0.321 3.671 3.960 0.053 0.000 0.244 458 G HA3 -0.321 3.671 3.960 0.053 0.000 0.244 458 G C 0.659 175.619 174.900 0.100 0.000 1.302 458 G CA 0.034 45.157 45.100 0.038 0.000 0.903 458 G HN 0.407 nan 8.290 nan 0.000 0.575 459 A N -0.487 122.384 122.820 0.086 0.000 2.168 459 A HA 0.163 4.515 4.320 0.053 0.000 0.215 459 A C 2.159 179.812 177.584 0.114 0.000 1.152 459 A CA 2.237 54.325 52.037 0.085 0.000 0.716 459 A CB -0.312 18.716 19.000 0.047 0.000 0.794 459 A HN 0.754 nan 8.150 nan 0.000 0.465 460 K N -1.137 119.358 120.400 0.158 0.000 2.209 460 K HA -0.097 4.254 4.320 0.053 0.000 0.204 460 K C 0.522 177.168 176.600 0.077 0.000 1.048 460 K CA 1.166 57.525 56.287 0.120 0.000 0.940 460 K CB -0.193 32.393 32.500 0.145 0.000 0.729 460 K HN 0.467 nan 8.250 nan 0.000 0.451 461 F N 0.790 120.751 119.950 0.017 0.000 2.765 461 F HA 0.200 4.759 4.527 0.053 0.000 0.302 461 F C 0.540 176.367 175.800 0.045 0.000 1.111 461 F CA 0.032 58.043 58.000 0.017 0.000 1.359 461 F CB 0.205 39.203 39.000 -0.005 0.000 1.097 461 F HN -0.157 nan 8.300 nan 0.000 0.577 462 L N -1.084 120.253 121.223 0.190 0.000 2.360 462 L HA 0.371 4.742 4.340 0.053 0.000 0.271 462 L C 0.826 177.769 176.870 0.122 0.000 1.057 462 L CA -0.684 54.249 54.840 0.155 0.000 0.803 462 L CB 1.383 43.505 42.059 0.105 0.000 1.207 462 L HN -0.206 nan 8.230 nan 0.000 0.445 463 S N -0.200 115.565 115.700 0.108 0.000 2.634 463 S HA 0.053 4.555 4.470 0.053 0.000 0.261 463 S C 0.590 175.186 174.600 -0.005 0.000 1.271 463 S CA -0.487 57.718 58.200 0.008 0.000 0.985 463 S CB 0.866 63.964 63.200 -0.170 0.000 0.968 463 S HN 0.650 nan 8.310 nan 0.000 0.568 464 D N 1.562 121.948 120.400 -0.023 0.000 2.117 464 D HA -0.003 4.669 4.640 0.053 0.000 0.198 464 D C 2.010 178.294 176.300 -0.028 0.000 0.982 464 D CA 1.563 55.552 54.000 -0.019 0.000 0.828 464 D CB -0.574 40.215 40.800 -0.018 0.000 0.967 464 D HN 0.532 nan 8.370 nan 0.000 0.464 465 A N 0.839 123.630 122.820 -0.048 0.000 1.933 465 A HA -0.204 4.147 4.320 0.053 0.000 0.218 465 A C 2.006 179.573 177.584 -0.029 0.000 1.175 465 A CA 1.426 53.435 52.037 -0.046 0.000 0.628 465 A CB -0.445 18.512 19.000 -0.070 0.000 0.814 465 A HN 0.226 nan 8.150 nan 0.000 0.444 466 E N -0.492 119.694 120.200 -0.023 0.000 2.107 466 E HA -0.077 4.305 4.350 0.053 0.000 0.191 466 E C 1.812 178.421 176.600 0.014 0.000 0.982 466 E CA 0.988 57.391 56.400 0.005 0.000 0.809 466 E CB -0.225 29.495 29.700 0.033 0.000 0.756 466 E HN 0.705 nan 8.360 nan 0.000 0.459 467 I N 0.642 121.218 120.570 0.010 0.000 2.315 467 I HA -0.228 3.973 4.170 0.053 0.000 0.248 467 I C 1.999 178.116 176.117 0.001 0.000 1.117 467 I CA 0.576 61.881 61.300 0.009 0.000 1.404 467 I CB -0.011 37.992 38.000 0.005 0.000 1.071 467 I HN 0.083 nan 8.210 nan 0.000 0.419 468 I N 0.928 121.494 120.570 -0.006 0.000 2.315 468 I HA -0.279 3.922 4.170 0.053 0.000 0.248 468 I C 2.662 178.776 176.117 -0.004 0.000 1.117 468 I CA 1.535 62.828 61.300 -0.012 0.000 1.404 468 I CB -0.758 37.230 38.000 -0.020 0.000 1.071 468 I HN 0.381 nan 8.210 nan 0.000 0.419 469 Q N -0.292 119.511 119.800 0.006 0.000 2.230 469 Q HA -0.077 4.295 4.340 0.053 0.000 0.202 469 Q C 2.049 178.079 176.000 0.050 0.000 0.963 469 Q CA 1.235 57.050 55.803 0.019 0.000 0.866 469 Q CB -0.503 28.247 28.738 0.019 0.000 0.931 469 Q HN 0.425 nan 8.270 nan 0.000 0.452 470 L N 0.328 121.587 121.223 0.060 0.000 2.109 470 L HA -0.074 4.297 4.340 0.053 0.000 0.207 470 L C 2.264 179.171 176.870 0.062 0.000 1.086 470 L CA 0.474 55.385 54.840 0.119 0.000 0.760 470 L CB -0.122 41.989 42.059 0.085 0.000 0.910 470 L HN 0.138 nan 8.230 nan 0.000 0.437 471 V N -0.103 119.815 119.914 0.007 0.000 2.548 471 V HA -0.230 3.921 4.120 0.053 0.000 0.249 471 V C 1.902 177.966 176.094 -0.050 0.000 1.055 471 V CA 1.753 64.032 62.300 -0.035 0.000 1.065 471 V CB -0.684 31.115 31.823 -0.040 0.000 0.681 471 V HN 0.509 nan 8.190 nan 0.000 0.462 472 N N 0.333 119.013 118.700 -0.033 0.000 2.331 472 N HA -0.030 4.741 4.740 0.053 0.000 0.180 472 N C 1.529 177.001 175.510 -0.063 0.000 1.019 472 N CA 1.000 54.026 53.050 -0.039 0.000 0.881 472 N CB -0.089 38.385 38.487 -0.022 0.000 0.972 472 N HN 0.475 nan 8.380 nan 0.000 0.435 473 A N 0.788 123.562 122.820 -0.077 0.000 2.345 473 A HA 0.166 4.517 4.320 0.053 0.000 0.225 473 A C -0.010 177.317 177.584 -0.428 0.000 1.243 473 A CA -0.046 51.893 52.037 -0.163 0.000 0.875 473 A CB 0.168 19.150 19.000 -0.030 0.000 0.929 473 A HN 0.066 nan 8.150 nan 0.000 0.502 474 K N 0.368 120.582 120.400 -0.309 0.000 4.868 474 K HA -0.171 4.181 4.320 0.053 0.000 0.324 474 K C 0.116 176.422 176.600 -0.490 0.000 0.971 474 K CA 0.957 57.059 56.287 -0.308 0.000 1.034 474 K CB -1.615 30.752 32.500 -0.223 0.000 1.672 474 K HN 0.742 nan 8.250 nan 0.000 0.426 475 H N -0.518 118.526 119.070 -0.044 0.000 1.955 475 H HA 0.264 4.852 4.556 0.052 0.000 0.196 475 H C 0.462 175.754 175.328 -0.058 0.000 0.891 475 H CA 0.220 56.243 56.048 -0.041 0.000 1.001 475 H CB 0.364 30.108 29.762 -0.029 0.000 1.195 475 H HN 0.217 nan 8.280 nan 0.000 0.384 476 I N 4.468 125.075 120.570 0.061 0.000 2.379 476 I HA 0.053 4.255 4.170 0.053 0.000 0.290 476 I C -1.359 174.684 176.117 -0.124 0.000 1.063 476 I CA -1.561 59.718 61.300 -0.035 0.000 1.351 476 I CB 1.451 39.436 38.000 -0.026 0.000 1.410 476 I HN 0.005 nan 8.210 nan 0.000 0.505 477 P HA -0.319 nan 4.420 nan 0.000 0.216 477 P C 0.780 177.859 177.300 -0.367 0.000 1.167 477 P CA 2.672 65.544 63.100 -0.380 0.000 0.933 477 P CB 0.337 31.581 31.700 -0.760 0.000 0.793 478 A N -4.486 118.092 122.820 -0.402 0.000 3.569 478 A HA -0.137 4.215 4.320 0.053 0.000 0.197 478 A C 1.579 179.074 177.584 -0.148 0.000 1.297 478 A CA 0.392 52.304 52.037 -0.208 0.000 1.174 478 A CB -1.915 17.019 19.000 -0.111 0.000 0.814 478 A HN 0.202 nan 8.150 nan 0.000 0.392 479 Y N 0.609 120.907 120.300 -0.002 0.000 2.439 479 Y HA 0.347 4.928 4.550 0.052 0.000 0.292 479 Y C 1.513 177.415 175.900 0.003 0.000 1.130 479 Y CA 1.355 59.455 58.100 -0.000 0.000 1.254 479 Y CB -0.216 38.245 38.460 0.000 0.000 1.000 479 Y HN 0.252 nan 8.280 nan 0.000 0.554 480 K N 1.160 121.489 120.400 -0.117 0.000 2.505 480 K HA 0.134 4.486 4.320 0.053 0.000 0.192 480 K C 1.135 177.726 176.600 -0.014 0.000 1.025 480 K CA 0.063 56.345 56.287 -0.008 0.000 1.086 480 K CB -0.193 32.253 32.500 -0.090 0.000 0.840 480 K HN 0.492 nan 8.250 nan 0.000 0.514 481 L N 0.293 121.503 121.223 -0.022 0.000 2.291 481 L HA -0.103 4.269 4.340 0.053 0.000 0.214 481 L C 2.226 179.101 176.870 0.008 0.000 1.120 481 L CA 0.610 55.442 54.840 -0.012 0.000 0.799 481 L CB -0.167 41.880 42.059 -0.020 0.000 0.925 481 L HN 0.147 nan 8.230 nan 0.000 0.446 482 E N -0.078 120.141 120.200 0.031 0.000 2.012 482 E HA -0.248 4.134 4.350 0.053 0.000 0.197 482 E C 2.109 178.725 176.600 0.027 0.000 1.007 482 E CA 2.089 58.512 56.400 0.038 0.000 0.816 482 E CB -0.226 29.512 29.700 0.062 0.000 0.762 482 E HN 0.240 nan 8.360 nan 0.000 0.451 483 T N 0.369 114.943 114.554 0.033 0.000 3.067 483 T HA -0.031 4.350 4.350 0.053 0.000 0.261 483 T C 1.681 176.385 174.700 0.007 0.000 1.110 483 T CA 0.098 62.211 62.100 0.021 0.000 1.113 483 T CB 0.007 68.895 68.868 0.034 0.000 0.917 483 T HN -0.067 nan 8.240 nan 0.000 0.499 484 L N 0.723 121.951 121.223 0.008 0.000 2.179 484 L HA 0.451 4.822 4.340 0.053 0.000 0.208 484 L C 0.675 177.545 176.870 0.000 0.000 1.096 484 L CA 0.969 55.811 54.840 0.004 0.000 0.779 484 L CB -0.206 41.854 42.059 0.002 0.000 0.922 484 L HN 0.249 nan 8.230 nan 0.000 0.443 485 I N -0.014 120.552 120.570 -0.006 0.000 2.696 485 I HA -0.027 4.175 4.170 0.053 0.000 0.284 485 I C 1.377 177.476 176.117 -0.031 0.000 1.129 485 I CA -0.261 61.033 61.300 -0.010 0.000 1.410 485 I CB 0.894 38.888 38.000 -0.011 0.000 1.399 485 I HN 0.172 nan 8.210 nan 0.000 0.579 486 E N 2.126 122.313 120.200 -0.022 0.000 2.008 486 E HA -0.071 4.310 4.350 0.053 0.000 0.191 486 E C 0.705 177.248 176.600 -0.095 0.000 0.986 486 E CA 1.002 57.381 56.400 -0.036 0.000 0.807 486 E CB -0.463 29.236 29.700 -0.002 0.000 0.766 486 E HN 0.771 nan 8.360 nan 0.000 0.450 487 T N -1.971 112.539 114.554 -0.073 0.000 2.912 487 T HA 0.312 4.693 4.350 0.053 0.000 0.280 487 T C 0.414 175.050 174.700 -0.106 0.000 0.989 487 T CA -0.541 61.503 62.100 -0.093 0.000 0.995 487 T CB 1.061 69.937 68.868 0.013 0.000 1.077 487 T HN 0.080 nan 8.240 nan 0.000 0.531 488 H N -0.595 118.521 119.070 0.077 0.000 2.372 488 H HA 0.100 4.687 4.556 0.052 0.000 0.301 488 H C 2.263 177.598 175.328 0.012 0.000 1.065 488 H CA 1.527 57.610 56.048 0.059 0.000 1.364 488 H CB 0.236 30.083 29.762 0.142 0.000 1.406 488 H HN 0.834 nan 8.280 nan 0.000 0.521 489 E N 0.899 121.245 120.200 0.244 0.000 2.110 489 E HA -0.175 4.207 4.350 0.053 0.000 0.193 489 E C 2.237 178.943 176.600 0.176 0.000 0.988 489 E CA 0.496 57.042 56.400 0.244 0.000 0.804 489 E CB 0.188 30.081 29.700 0.321 0.000 0.745 489 E HN 0.240 nan 8.360 nan 0.000 0.458 490 R N -0.211 120.359 120.500 0.118 0.000 2.115 490 R HA -0.060 4.311 4.340 0.053 0.000 0.226 490 R C 2.216 178.534 176.300 0.029 0.000 1.100 490 R CA 1.074 57.223 56.100 0.081 0.000 0.980 490 R CB -0.352 29.980 30.300 0.053 0.000 0.875 490 R HN 0.262 nan 8.270 nan 0.000 0.445 491 G N -0.140 108.665 108.800 0.008 0.000 2.408 491 G HA2 -0.171 3.821 3.960 0.053 0.000 0.217 491 G HA3 -0.171 3.821 3.960 0.053 0.000 0.217 491 G C 1.407 176.271 174.900 -0.059 0.000 1.150 491 G CA 0.549 45.637 45.100 -0.020 0.000 0.776 491 G HN 0.188 nan 8.290 nan 0.000 0.542 492 V N 0.647 120.502 119.914 -0.097 0.000 2.453 492 V HA -0.133 4.019 4.120 0.053 0.000 0.247 492 V C 2.989 178.949 176.094 -0.224 0.000 1.048 492 V CA 2.039 64.231 62.300 -0.180 0.000 1.049 492 V CB -0.043 31.609 31.823 -0.284 0.000 0.672 492 V HN 0.478 nan 8.190 nan 0.000 0.457 493 S N -0.216 115.397 115.700 -0.146 0.000 2.368 493 S HA -0.129 4.373 4.470 0.053 0.000 0.225 493 S C 1.960 176.469 174.600 -0.151 0.000 1.030 493 S CA 1.280 59.356 58.200 -0.207 0.000 0.999 493 S CB -0.187 63.040 63.200 0.046 0.000 0.844 493 S HN 0.410 nan 8.310 nan 0.000 0.459 494 I N 1.495 122.014 120.570 -0.085 0.000 2.353 494 I HA -0.041 4.161 4.170 0.053 0.000 0.248 494 I C 2.620 178.689 176.117 -0.079 0.000 1.119 494 I CA 1.131 62.392 61.300 -0.065 0.000 1.417 494 I CB -1.154 36.824 38.000 -0.037 0.000 1.078 494 I HN 0.377 nan 8.210 nan 0.000 0.421 495 R N 1.127 121.573 120.500 -0.091 0.000 2.120 495 R HA -0.135 4.236 4.340 0.053 0.000 0.234 495 R C 2.412 178.649 176.300 -0.105 0.000 1.123 495 R CA 1.228 57.278 56.100 -0.084 0.000 0.975 495 R CB -0.023 30.229 30.300 -0.079 0.000 0.866 495 R HN 0.245 nan 8.270 nan 0.000 0.446 496 R N -0.234 120.170 120.500 -0.160 0.000 2.075 496 R HA -0.099 4.273 4.340 0.053 0.000 0.232 496 R C 2.436 178.659 176.300 -0.127 0.000 1.126 496 R CA 1.821 57.814 56.100 -0.177 0.000 0.963 496 R CB -0.154 29.963 30.300 -0.304 0.000 0.858 496 R HN 0.373 nan 8.270 nan 0.000 0.435 497 Q N 0.092 119.823 119.800 -0.114 0.000 2.079 497 Q HA -0.119 4.253 4.340 0.053 0.000 0.200 497 Q C 1.949 177.913 176.000 -0.060 0.000 0.974 497 Q CA 0.981 56.737 55.803 -0.080 0.000 0.840 497 Q CB -0.021 28.677 28.738 -0.067 0.000 0.898 497 Q HN 0.126 nan 8.270 nan 0.000 0.430 498 L N 0.293 121.482 121.223 -0.057 0.000 2.012 498 L HA -0.194 4.178 4.340 0.053 0.000 0.210 498 L C 2.153 178.998 176.870 -0.040 0.000 1.073 498 L CA 1.414 56.228 54.840 -0.043 0.000 0.748 498 L CB -0.893 41.143 42.059 -0.039 0.000 0.891 498 L HN 0.263 nan 8.230 nan 0.000 0.431 499 L N -1.465 119.729 121.223 -0.048 0.000 2.141 499 L HA -0.115 4.257 4.340 0.053 0.000 0.209 499 L C 2.430 179.276 176.870 -0.040 0.000 1.094 499 L CA 1.471 56.286 54.840 -0.042 0.000 0.763 499 L CB -0.606 41.423 42.059 -0.050 0.000 0.908 499 L HN 0.159 nan 8.230 nan 0.000 0.437 500 S N -0.538 115.133 115.700 -0.048 0.000 2.402 500 S HA -0.138 4.364 4.470 0.053 0.000 0.229 500 S C 1.842 176.423 174.600 -0.032 0.000 1.021 500 S CA 1.095 59.269 58.200 -0.043 0.000 0.974 500 S CB -0.216 62.953 63.200 -0.052 0.000 0.800 500 S HN 0.465 nan 8.310 nan 0.000 0.484 501 K N 0.913 121.295 120.400 -0.031 0.000 2.365 501 K HA 0.044 4.395 4.320 0.053 0.000 0.199 501 K C 1.521 178.109 176.600 -0.020 0.000 1.045 501 K CA 0.715 56.987 56.287 -0.024 0.000 0.962 501 K CB 0.034 32.519 32.500 -0.024 0.000 0.759 501 K HN 0.251 nan 8.250 nan 0.000 0.469 502 K N 0.376 120.764 120.400 -0.020 0.000 2.426 502 K HA 0.129 4.481 4.320 0.053 0.000 0.193 502 K C 0.251 176.843 176.600 -0.014 0.000 1.028 502 K CA 0.114 56.392 56.287 -0.016 0.000 1.047 502 K CB 0.270 32.761 32.500 -0.015 0.000 0.821 502 K HN 0.026 nan 8.250 nan 0.000 0.513 503 L N 0.742 121.955 121.223 -0.015 0.000 2.379 503 L HA 0.126 4.497 4.340 0.053 0.000 0.269 503 L C 1.746 178.610 176.870 -0.010 0.000 1.084 503 L CA -0.438 54.395 54.840 -0.013 0.000 0.802 503 L CB 1.512 43.562 42.059 -0.015 0.000 1.175 503 L HN 0.062 nan 8.230 nan 0.000 0.448 504 S N 0.161 115.857 115.700 -0.007 0.000 2.383 504 S HA -0.148 4.354 4.470 0.053 0.000 0.227 504 S C 0.701 175.298 174.600 -0.005 0.000 1.026 504 S CA 0.658 58.855 58.200 -0.005 0.000 0.981 504 S CB -0.113 63.085 63.200 -0.003 0.000 0.818 504 S HN 0.652 nan 8.310 nan 0.000 0.472 505 E N 2.320 122.517 120.200 -0.004 0.000 2.101 505 E HA 0.432 4.814 4.350 0.053 0.000 0.260 505 E C -2.309 174.286 176.600 -0.008 0.000 0.897 505 E CA -2.759 53.639 56.400 -0.003 0.000 0.744 505 E CB 1.554 31.256 29.700 0.003 0.000 1.140 505 E HN 0.108 nan 8.360 nan 0.000 0.419 506 P HA -0.089 nan 4.420 nan 0.000 0.225 506 P C 0.480 177.765 177.300 -0.025 0.000 1.148 506 P CA 0.810 63.898 63.100 -0.020 0.000 0.779 506 P CB 0.257 31.945 31.700 -0.020 0.000 0.780 507 S N -2.523 113.166 115.700 -0.019 0.000 2.622 507 S HA 0.172 4.673 4.470 0.053 0.000 0.236 507 S C 1.527 176.118 174.600 -0.015 0.000 0.956 507 S CA -0.203 57.981 58.200 -0.026 0.000 0.971 507 S CB -0.909 62.278 63.200 -0.022 0.000 0.782 507 S HN -0.100 nan 8.310 nan 0.000 0.468 508 S N 1.657 117.352 115.700 -0.009 0.000 2.382 508 S HA 0.058 4.559 4.470 0.053 0.000 0.228 508 S C 1.216 175.819 174.600 0.006 0.000 1.027 508 S CA 0.975 59.179 58.200 0.007 0.000 0.991 508 S CB -0.313 62.887 63.200 -0.000 0.000 0.823 508 S HN 0.457 nan 8.310 nan 0.000 0.469 509 L N 1.631 122.839 121.223 -0.024 0.000 2.591 509 L HA 0.213 4.585 4.340 0.053 0.000 0.228 509 L C 2.086 178.925 176.870 -0.052 0.000 1.133 509 L CA 0.607 55.425 54.840 -0.036 0.000 0.880 509 L CB -0.887 41.131 42.059 -0.068 0.000 1.033 509 L HN 0.313 nan 8.230 nan 0.000 0.450 510 Q N -0.496 119.252 119.800 -0.086 0.000 2.112 510 Q HA -0.253 4.119 4.340 0.053 0.000 0.206 510 Q C 1.209 177.023 176.000 -0.309 0.000 0.987 510 Q CA 2.156 57.823 55.803 -0.228 0.000 0.858 510 Q CB -0.110 28.418 28.738 -0.350 0.000 0.905 510 Q HN 0.574 nan 8.270 nan 0.000 0.420 511 Y N -0.414 119.882 120.300 -0.008 0.000 2.458 511 Y HA 0.245 4.792 4.550 -0.005 0.000 0.256 511 Y C 0.290 176.166 175.900 -0.040 0.000 1.159 511 Y CA -0.610 57.481 58.100 -0.015 0.000 1.261 511 Y CB 0.798 39.250 38.460 -0.014 0.000 1.119 511 Y HN 0.127 nan 8.280 nan 0.000 0.524 512 L N 5.223 126.480 121.223 0.057 0.000 2.385 512 L HA 0.237 4.608 4.340 0.053 0.000 0.281 512 L C -2.329 174.500 176.870 -0.069 0.000 1.106 512 L CA -1.600 53.224 54.840 -0.027 0.000 0.856 512 L CB 0.753 42.792 42.059 -0.033 0.000 1.186 512 L HN -0.041 nan 8.230 nan 0.000 0.453 513 P HA 0.135 nan 4.420 nan 0.000 0.274 513 P C -0.938 176.171 177.300 -0.317 0.000 1.246 513 P CA 0.177 63.097 63.100 -0.301 0.000 0.795 513 P CB 0.988 32.373 31.700 -0.525 0.000 1.006 514 Y N -2.243 117.953 120.300 -0.175 0.000 2.537 514 Y HA 0.349 4.927 4.550 0.047 0.000 0.302 514 Y C 0.471 176.613 175.900 0.403 0.000 0.959 514 Y CA -0.550 57.644 58.100 0.157 0.000 0.971 514 Y CB -0.139 38.397 38.460 0.126 0.000 1.416 514 Y HN -0.002 nan 8.280 nan 0.000 0.585 515 R N 2.927 123.130 120.500 -0.494 0.000 2.641 515 R HA 0.140 4.511 4.340 0.053 0.000 0.269 515 R C -0.434 175.887 176.300 0.034 0.000 1.074 515 R CA 0.642 56.539 56.100 -0.339 0.000 1.133 515 R CB 0.030 30.055 30.300 -0.459 0.000 1.029 515 R HN 0.359 nan 8.270 nan 0.000 0.488 516 D N -0.258 120.173 120.400 0.050 0.000 2.945 516 D HA -0.259 4.413 4.640 0.053 0.000 0.225 516 D C -0.853 175.467 176.300 0.033 0.000 1.158 516 D CA 1.249 55.275 54.000 0.042 0.000 0.805 516 D CB -1.493 39.319 40.800 0.019 0.000 1.098 516 D HN 0.450 nan 8.370 nan 0.000 0.426 517 Y N 1.107 121.328 120.300 -0.131 0.000 2.409 517 Y HA 0.319 4.903 4.550 0.057 0.000 0.339 517 Y C 0.361 175.986 175.900 -0.458 0.000 1.033 517 Y CA -1.157 56.713 58.100 -0.383 0.000 1.094 517 Y CB 1.008 39.129 38.460 -0.565 0.000 1.210 517 Y HN -0.093 nan 8.280 nan 0.000 0.456 518 N N 5.204 123.228 118.700 -1.125 0.000 2.508 518 N HA -0.007 4.765 4.740 0.053 0.000 0.253 518 N C -0.347 174.750 175.510 -0.688 0.000 1.145 518 N CA 0.068 52.693 53.050 -0.710 0.000 0.973 518 N CB 0.140 38.297 38.487 -0.551 0.000 1.305 518 N HN 0.813 nan 8.380 nan 0.000 0.506 519 Y N 1.067 121.283 120.300 -0.140 0.000 2.546 519 Y HA -0.115 4.465 4.550 0.050 0.000 0.287 519 Y C 2.594 178.319 175.900 -0.291 0.000 1.158 519 Y CA 0.227 58.296 58.100 -0.051 0.000 1.307 519 Y CB 0.266 38.777 38.460 0.086 0.000 1.036 519 Y HN 0.597 nan 8.280 nan 0.000 0.532 520 S N 0.306 115.901 115.700 -0.175 0.000 2.370 520 S HA -0.215 4.287 4.470 0.053 0.000 0.226 520 S C 1.659 176.167 174.600 -0.154 0.000 1.033 520 S CA 1.330 59.388 58.200 -0.236 0.000 1.011 520 S CB -0.823 62.347 63.200 -0.051 0.000 0.852 520 S HN 0.538 nan 8.310 nan 0.000 0.457 521 L N 0.784 121.937 121.223 -0.116 0.000 2.492 521 L HA 0.150 4.522 4.340 0.053 0.000 0.223 521 L C 2.212 179.066 176.870 -0.027 0.000 1.132 521 L CA 0.126 54.923 54.840 -0.070 0.000 0.850 521 L CB -0.224 41.784 42.059 -0.085 0.000 0.966 521 L HN 0.236 nan 8.230 nan 0.000 0.454 522 V N -1.610 118.305 119.914 0.003 0.000 2.575 522 V HA 0.036 4.187 4.120 0.053 0.000 0.242 522 V C 1.284 177.414 176.094 0.061 0.000 1.045 522 V CA 0.480 62.831 62.300 0.085 0.000 1.065 522 V CB -0.140 31.827 31.823 0.240 0.000 0.717 522 V HN 0.198 nan 8.190 nan 0.000 0.467 523 M N 0.796 120.401 119.600 0.010 0.000 2.238 523 M HA 0.306 4.818 4.480 0.053 0.000 0.350 523 M C 1.414 177.729 176.300 0.025 0.000 1.321 523 M CA 0.723 56.032 55.300 0.015 0.000 1.097 523 M CB -1.015 31.569 32.600 -0.027 0.000 1.713 523 M HN 0.455 nan 8.290 nan 0.000 0.455 524 G N 2.187 111.014 108.800 0.044 0.000 2.168 524 G HA2 -0.117 3.874 3.960 0.053 0.000 0.257 524 G HA3 -0.117 3.874 3.960 0.053 0.000 0.257 524 G C 0.522 175.440 174.900 0.030 0.000 0.997 524 G CA 0.847 45.971 45.100 0.040 0.000 0.708 524 G HN 1.094 nan 8.290 nan 0.000 0.520 525 A N -2.924 119.914 122.820 0.030 0.000 1.570 525 A HA 0.478 4.830 4.320 0.053 0.000 0.212 525 A C 1.744 179.344 177.584 0.028 0.000 1.855 525 A CA 1.630 53.681 52.037 0.023 0.000 1.415 525 A CB -0.234 18.776 19.000 0.015 0.000 1.376 525 A HN 0.883 nan 8.150 nan 0.000 0.370 526 C N -1.222 118.102 119.300 0.040 0.000 2.937 526 C HA 0.581 5.072 4.460 0.053 0.000 0.426 526 C C 0.654 175.678 174.990 0.056 0.000 1.321 526 C CA 0.100 59.146 59.018 0.046 0.000 2.082 526 C CB -0.110 27.664 27.740 0.057 0.000 2.834 526 C HN 0.674 nan 8.230 nan 0.000 0.593 527 C N 1.035 120.375 119.300 0.067 0.000 3.170 527 C HA 0.666 5.158 4.460 0.053 0.000 0.319 527 C C -1.726 173.302 174.990 0.063 0.000 1.260 527 C CA -0.260 58.800 59.018 0.069 0.000 1.374 527 C CB 1.207 29.002 27.740 0.092 0.000 1.739 527 C HN 0.526 nan 8.230 nan 0.000 0.479 528 E N 1.686 121.915 120.200 0.049 0.000 2.320 528 E HA 0.521 4.903 4.350 0.053 0.000 0.264 528 E C -0.363 176.256 176.600 0.033 0.000 0.923 528 E CA -0.426 55.999 56.400 0.041 0.000 0.796 528 E CB 0.623 30.343 29.700 0.032 0.000 1.262 528 E HN 0.593 nan 8.360 nan 0.000 0.428 529 N N -0.490 118.225 118.700 0.025 0.000 2.714 529 N HA -0.146 4.626 4.740 0.053 0.000 0.252 529 N C -1.034 174.477 175.510 0.001 0.000 1.014 529 N CA 0.444 53.501 53.050 0.011 0.000 0.735 529 N CB -1.517 36.976 38.487 0.011 0.000 0.924 529 N HN 0.185 nan 8.380 nan 0.000 0.540 530 V N 1.354 121.267 119.914 -0.001 0.000 2.521 530 V HA 0.097 4.249 4.120 0.053 0.000 0.286 530 V C 1.887 177.951 176.094 -0.050 0.000 1.034 530 V CA 0.037 62.339 62.300 0.003 0.000 1.045 530 V CB 0.791 32.633 31.823 0.031 0.000 0.974 530 V HN 0.391 nan 8.190 nan 0.000 0.480 531 I N 1.696 122.250 120.570 -0.028 0.000 4.081 531 I HA 0.767 4.969 4.170 0.053 0.000 0.333 531 I C 0.696 176.791 176.117 -0.037 0.000 1.413 531 I CA 0.279 61.533 61.300 -0.077 0.000 1.110 531 I CB 0.355 38.309 38.000 -0.076 0.000 1.082 531 I HN 0.724 nan 8.210 nan 0.000 0.402 532 G N 1.510 110.364 108.800 0.092 0.000 2.334 532 G HA2 0.170 4.162 3.960 0.053 0.000 0.249 532 G HA3 0.170 4.162 3.960 0.053 0.000 0.249 532 G C -1.826 173.175 174.900 0.168 0.000 1.327 532 G CA -0.261 44.950 45.100 0.185 0.000 0.979 532 G HN 0.444 nan 8.290 nan 0.000 0.471 533 Y N -2.366 117.929 120.300 -0.009 0.000 2.588 533 Y HA 0.869 5.457 4.550 0.063 0.000 0.343 533 Y C -0.570 175.289 175.900 -0.069 0.000 1.065 533 Y CA -1.909 56.105 58.100 -0.143 0.000 1.038 533 Y CB 2.000 40.187 38.460 -0.456 0.000 1.297 533 Y HN 0.742 nan 8.280 nan 0.000 0.467 534 M N 4.444 124.119 119.600 0.126 0.000 2.047 534 M HA 0.562 5.073 4.480 0.053 0.000 0.342 534 M C -2.926 173.467 176.300 0.155 0.000 1.058 534 M CA -2.971 52.376 55.300 0.078 0.000 0.991 534 M CB 0.699 33.328 32.600 0.047 0.000 1.474 534 M HN 0.483 nan 8.290 nan 0.000 0.419 535 P HA 0.250 nan 4.420 nan 0.000 0.271 535 P C -1.152 176.199 177.300 0.086 0.000 1.233 535 P CA -0.094 63.102 63.100 0.160 0.000 0.764 535 P CB 0.163 31.965 31.700 0.171 0.000 0.825 536 I N 5.389 126.000 120.570 0.069 0.000 2.362 536 I HA 0.281 4.483 4.170 0.053 0.000 0.289 536 I C -2.076 174.067 176.117 0.042 0.000 0.994 536 I CA -3.229 58.100 61.300 0.048 0.000 1.158 536 I CB 0.735 38.761 38.000 0.044 0.000 1.315 536 I HN 0.149 nan 8.210 nan 0.000 0.451 537 P HA 0.065 nan 4.420 nan 0.000 0.262 537 P C -0.470 176.847 177.300 0.029 0.000 1.182 537 P CA 0.045 63.163 63.100 0.030 0.000 0.761 537 P CB 0.520 32.235 31.700 0.024 0.000 0.795 538 V N 3.743 123.673 119.914 0.027 0.000 2.334 538 V HA 0.567 4.719 4.120 0.053 0.000 0.281 538 V C 0.874 176.981 176.094 0.023 0.000 1.016 538 V CA -0.292 62.023 62.300 0.025 0.000 0.832 538 V CB 1.256 33.094 31.823 0.024 0.000 0.999 538 V HN 0.752 nan 8.190 nan 0.000 0.439 539 G N 2.735 111.549 108.800 0.024 0.000 2.491 539 G HA2 0.622 4.614 3.960 0.053 0.000 0.327 539 G HA3 0.622 4.614 3.960 0.053 0.000 0.327 539 G C -1.146 173.769 174.900 0.024 0.000 1.189 539 G CA -0.627 44.486 45.100 0.022 0.000 0.956 539 G HN 0.613 nan 8.290 nan 0.000 0.491 540 V N -0.188 119.741 119.914 0.024 0.000 2.540 540 V HA 0.766 4.918 4.120 0.053 0.000 0.302 540 V C -0.308 175.803 176.094 0.029 0.000 1.035 540 V CA -0.557 61.759 62.300 0.028 0.000 0.873 540 V CB 1.468 33.307 31.823 0.027 0.000 0.992 540 V HN 1.246 nan 8.190 nan 0.000 0.428 541 A N 4.755 127.595 122.820 0.034 0.000 2.310 541 A HA 0.991 5.343 4.320 0.053 0.000 0.304 541 A C 0.080 177.691 177.584 0.044 0.000 1.231 541 A CA 0.290 52.348 52.037 0.035 0.000 0.799 541 A CB 0.914 19.934 19.000 0.034 0.000 1.162 541 A HN 1.842 nan 8.150 nan 0.000 0.486 542 G N 1.925 110.749 108.800 0.040 0.000 2.342 542 G HA2 0.645 4.636 3.960 0.053 0.000 0.297 542 G HA3 0.645 4.636 3.960 0.053 0.000 0.297 542 G C -3.437 171.482 174.900 0.031 0.000 1.313 542 G CA -0.634 44.494 45.100 0.047 0.000 0.830 542 G HN 0.522 nan 8.290 nan 0.000 0.506 543 P HA 0.435 nan 4.420 nan 0.000 0.275 543 P C -0.816 176.515 177.300 0.053 0.000 1.227 543 P CA -0.370 62.751 63.100 0.035 0.000 0.781 543 P CB 1.750 33.455 31.700 0.007 0.000 0.906 544 L N 4.379 125.660 121.223 0.097 0.000 2.262 544 L HA 0.312 4.684 4.340 0.053 0.000 0.288 544 L C -0.764 176.188 176.870 0.136 0.000 1.035 544 L CA -0.584 54.330 54.840 0.123 0.000 0.820 544 L CB -0.076 42.083 42.059 0.165 0.000 1.204 544 L HN 0.336 nan 8.230 nan 0.000 0.424 545 C N 6.256 125.604 119.300 0.079 0.000 2.322 545 C HA 0.592 5.083 4.460 0.053 0.000 0.343 545 C C -0.040 175.005 174.990 0.091 0.000 1.190 545 C CA -0.610 58.441 59.018 0.055 0.000 1.704 545 C CB -0.838 26.916 27.740 0.024 0.000 2.293 545 C HN 0.721 nan 8.230 nan 0.000 0.523 546 L N 4.383 125.690 121.223 0.141 0.000 2.476 546 L HA 0.446 4.817 4.340 0.053 0.000 0.269 546 L C -0.396 176.573 176.870 0.165 0.000 0.965 546 L CA 0.469 55.412 54.840 0.171 0.000 0.845 546 L CB 0.983 43.194 42.059 0.252 0.000 1.259 546 L HN 0.708 nan 8.230 nan 0.000 0.403 547 D N 4.399 124.859 120.400 0.101 0.000 2.689 547 D HA -0.228 4.444 4.640 0.053 0.000 0.237 547 D C 0.140 176.470 176.300 0.050 0.000 1.148 547 D CA 1.281 55.328 54.000 0.078 0.000 0.656 547 D CB -0.402 40.458 40.800 0.100 0.000 1.050 547 D HN 0.980 nan 8.370 nan 0.000 0.426 548 E N -2.370 117.845 120.200 0.026 0.000 2.971 548 E HA -0.274 4.107 4.350 0.053 0.000 0.278 548 E C 0.223 176.795 176.600 -0.047 0.000 1.009 548 E CA 1.159 57.556 56.400 -0.005 0.000 0.862 548 E CB -0.699 29.000 29.700 -0.001 0.000 1.436 548 E HN 0.532 nan 8.360 nan 0.000 0.434 549 K N 0.030 120.382 120.400 -0.081 0.000 2.395 549 K HA 0.564 4.916 4.320 0.053 0.000 0.245 549 K C -0.557 175.847 176.600 -0.327 0.000 1.017 549 K CA -0.709 55.430 56.287 -0.246 0.000 0.852 549 K CB 1.771 34.047 32.500 -0.373 0.000 1.311 549 K HN -0.055 nan 8.250 nan 0.000 0.452 550 E N 0.931 120.837 120.200 -0.489 0.000 2.234 550 E HA 0.375 4.757 4.350 0.053 0.000 0.266 550 E C -1.528 174.757 176.600 -0.526 0.000 0.877 550 E CA -0.514 55.675 56.400 -0.351 0.000 0.758 550 E CB 1.364 30.960 29.700 -0.172 0.000 1.170 550 E HN 0.255 nan 8.360 nan 0.000 0.415 551 F N 1.652 121.604 119.950 0.002 0.000 2.529 551 F HA 0.271 4.830 4.527 0.053 0.000 0.320 551 F C 0.072 175.874 175.800 0.004 0.000 1.118 551 F CA -1.056 56.945 58.000 0.003 0.000 0.915 551 F CB 1.809 40.811 39.000 0.004 0.000 1.161 551 F HN 0.118 nan 8.300 nan 0.000 0.445 552 Q N 3.557 123.472 119.800 0.191 0.000 2.390 552 Q HA 0.342 4.714 4.340 0.053 0.000 0.249 552 Q C -0.703 175.362 176.000 0.108 0.000 0.996 552 Q CA -0.478 55.393 55.803 0.113 0.000 0.899 552 Q CB 1.861 30.640 28.738 0.069 0.000 1.216 552 Q HN 0.380 nan 8.270 nan 0.000 0.465 553 V N 5.725 125.691 119.914 0.086 0.000 2.385 553 V HA 0.268 4.420 4.120 0.053 0.000 0.269 553 V C -1.943 174.175 176.094 0.040 0.000 1.043 553 V CA -1.618 60.714 62.300 0.055 0.000 0.906 553 V CB 0.926 32.772 31.823 0.038 0.000 0.995 553 V HN 0.541 nan 8.190 nan 0.000 0.467 554 P HA 0.430 nan 4.420 nan 0.000 0.279 554 P C -0.891 176.427 177.300 0.030 0.000 1.239 554 P CA -0.430 62.688 63.100 0.030 0.000 0.789 554 P CB 0.975 32.690 31.700 0.025 0.000 0.933 555 M N 2.094 121.713 119.600 0.031 0.000 2.149 555 M HA 0.443 4.955 4.480 0.053 0.000 0.273 555 M C -0.692 175.628 176.300 0.032 0.000 0.972 555 M CA -0.574 54.746 55.300 0.033 0.000 0.984 555 M CB 2.413 35.030 32.600 0.030 0.000 1.699 555 M HN 0.287 nan 8.290 nan 0.000 0.462 556 A N 2.544 125.386 122.820 0.037 0.000 2.279 556 A HA 0.784 5.136 4.320 0.053 0.000 0.306 556 A C -0.199 177.406 177.584 0.033 0.000 1.300 556 A CA -0.213 51.846 52.037 0.036 0.000 0.925 556 A CB 0.650 19.674 19.000 0.040 0.000 1.152 556 A HN 0.729 nan 8.150 nan 0.000 0.544 557 T N 0.233 114.804 114.554 0.029 0.000 2.840 557 T HA 0.520 4.902 4.350 0.053 0.000 0.317 557 T C 0.454 175.166 174.700 0.021 0.000 1.401 557 T CA 0.354 62.469 62.100 0.025 0.000 1.028 557 T CB 1.328 70.211 68.868 0.026 0.000 1.317 557 T HN 0.987 nan 8.240 nan 0.000 0.495 558 T N -0.656 113.909 114.554 0.018 0.000 3.132 558 T HA 0.365 4.747 4.350 0.053 0.000 0.274 558 T C 0.283 174.988 174.700 0.009 0.000 1.011 558 T CA -0.289 61.818 62.100 0.013 0.000 0.899 558 T CB -0.016 68.859 68.868 0.011 0.000 1.089 558 T HN 0.588 nan 8.240 nan 0.000 0.543 559 E N 1.583 121.790 120.200 0.011 0.000 2.152 559 E HA 0.503 4.884 4.350 0.053 0.000 0.285 559 E C 0.628 177.232 176.600 0.006 0.000 1.043 559 E CA -0.688 55.717 56.400 0.008 0.000 0.839 559 E CB 0.341 30.048 29.700 0.011 0.000 1.069 559 E HN 0.448 nan 8.360 nan 0.000 0.399 560 G N 2.758 111.558 108.800 0.001 0.000 2.432 560 G HA2 0.086 4.078 3.960 0.053 0.000 0.239 560 G HA3 0.086 4.078 3.960 0.053 0.000 0.239 560 G C 0.516 175.414 174.900 -0.003 0.000 1.291 560 G CA -0.019 45.081 45.100 -0.001 0.000 0.863 560 G HN 0.962 nan 8.290 nan 0.000 0.560 561 C N 0.814 120.113 119.300 -0.001 0.000 4.784 561 C HA -0.183 4.308 4.460 0.053 0.000 0.261 561 C C 2.283 177.274 174.990 0.002 0.000 1.492 561 C CA 0.569 59.585 59.018 -0.003 0.000 1.622 561 C CB -2.130 25.603 27.740 -0.013 0.000 1.855 561 C HN 0.831 nan 8.230 nan 0.000 0.662 562 L N 1.298 122.528 121.223 0.013 0.000 2.056 562 L HA 0.013 4.385 4.340 0.053 0.000 0.207 562 L C 2.251 179.148 176.870 0.045 0.000 1.078 562 L CA 2.494 57.355 54.840 0.036 0.000 0.749 562 L CB -0.546 41.542 42.059 0.048 0.000 0.901 562 L HN 0.311 nan 8.230 nan 0.000 0.433 563 V N 0.085 120.018 119.914 0.032 0.000 2.358 563 V HA -0.207 3.945 4.120 0.053 0.000 0.246 563 V C 2.788 178.898 176.094 0.026 0.000 1.047 563 V CA 1.459 63.778 62.300 0.030 0.000 1.035 563 V CB -1.284 30.554 31.823 0.024 0.000 0.658 563 V HN 0.581 nan 8.190 nan 0.000 0.452 564 A N -0.822 122.009 122.820 0.018 0.000 1.930 564 A HA -0.210 4.142 4.320 0.053 0.000 0.217 564 A C 2.541 180.133 177.584 0.013 0.000 1.175 564 A CA 2.122 54.166 52.037 0.011 0.000 0.627 564 A CB -0.661 18.340 19.000 0.003 0.000 0.815 564 A HN 0.461 nan 8.150 nan 0.000 0.443 565 S N -0.990 114.720 115.700 0.018 0.000 2.368 565 S HA -0.118 4.384 4.470 0.053 0.000 0.224 565 S C 2.056 176.683 174.600 0.044 0.000 1.029 565 S CA 2.031 60.244 58.200 0.022 0.000 0.988 565 S CB -0.506 62.703 63.200 0.015 0.000 0.838 565 S HN 0.622 nan 8.310 nan 0.000 0.462 566 T N 2.180 116.769 114.554 0.058 0.000 2.788 566 T HA -0.071 4.311 4.350 0.053 0.000 0.268 566 T C 1.797 176.519 174.700 0.037 0.000 1.044 566 T CA 1.222 63.356 62.100 0.056 0.000 1.139 566 T CB -0.560 68.340 68.868 0.052 0.000 0.867 566 T HN 0.531 nan 8.240 nan 0.000 0.454 567 N N 0.853 119.571 118.700 0.030 0.000 2.244 567 N HA -0.119 4.652 4.740 0.053 0.000 0.183 567 N C 2.196 177.717 175.510 0.018 0.000 1.016 567 N CA 0.667 53.731 53.050 0.023 0.000 0.866 567 N CB -0.033 38.465 38.487 0.019 0.000 0.980 567 N HN 0.249 nan 8.380 nan 0.000 0.430 568 R N 0.518 121.026 120.500 0.015 0.000 2.092 568 R HA -0.059 4.313 4.340 0.053 0.000 0.231 568 R C 2.082 178.390 176.300 0.012 0.000 1.119 568 R CA 1.371 57.475 56.100 0.008 0.000 0.970 568 R CB -0.537 29.763 30.300 -0.001 0.000 0.864 568 R HN 0.217 nan 8.270 nan 0.000 0.440 569 G N 0.332 109.145 108.800 0.022 0.000 2.408 569 G HA2 -0.245 3.747 3.960 0.053 0.000 0.217 569 G HA3 -0.245 3.747 3.960 0.053 0.000 0.217 569 G C 1.621 176.533 174.900 0.019 0.000 1.150 569 G CA 0.827 45.941 45.100 0.023 0.000 0.776 569 G HN 0.393 nan 8.290 nan 0.000 0.542 570 C N -0.248 119.066 119.300 0.023 0.000 2.425 570 C HA 0.057 4.548 4.460 0.053 0.000 0.277 570 C C 2.825 177.827 174.990 0.020 0.000 1.280 570 C CA 0.884 59.917 59.018 0.025 0.000 1.744 570 C CB -0.794 26.966 27.740 0.032 0.000 1.989 570 C HN 0.552 nan 8.230 nan 0.000 0.491 571 R N 1.232 121.741 120.500 0.015 0.000 2.081 571 R HA -0.076 4.296 4.340 0.053 0.000 0.235 571 R C 2.197 178.503 176.300 0.009 0.000 1.131 571 R CA 1.725 57.831 56.100 0.010 0.000 0.960 571 R CB -0.394 29.909 30.300 0.006 0.000 0.856 571 R HN 0.457 nan 8.270 nan 0.000 0.436 572 A N 0.407 123.232 122.820 0.009 0.000 1.930 572 A HA -0.090 4.262 4.320 0.053 0.000 0.217 572 A C 2.127 179.716 177.584 0.009 0.000 1.175 572 A CA 1.318 53.359 52.037 0.008 0.000 0.627 572 A CB -0.437 18.567 19.000 0.008 0.000 0.815 572 A HN 0.365 nan 8.150 nan 0.000 0.443 573 I N -0.400 120.177 120.570 0.010 0.000 2.315 573 I HA -0.144 4.057 4.170 0.053 0.000 0.248 573 I C 2.618 178.744 176.117 0.014 0.000 1.117 573 I CA 1.052 62.358 61.300 0.011 0.000 1.404 573 I CB -0.406 37.602 38.000 0.014 0.000 1.071 573 I HN 0.379 nan 8.210 nan 0.000 0.419 574 G N 0.724 109.533 108.800 0.015 0.000 2.422 574 G HA2 -0.126 3.865 3.960 0.053 0.000 0.218 574 G HA3 -0.126 3.865 3.960 0.053 0.000 0.218 574 G C 1.595 176.500 174.900 0.009 0.000 1.140 574 G CA 0.337 45.444 45.100 0.012 0.000 0.775 574 G HN 0.294 nan 8.290 nan 0.000 0.545 575 L N 0.602 121.830 121.223 0.009 0.000 2.558 575 L HA 0.242 4.613 4.340 0.053 0.000 0.225 575 L C 2.292 179.169 176.870 0.011 0.000 1.128 575 L CA 0.355 55.200 54.840 0.008 0.000 0.868 575 L CB 0.411 42.474 42.059 0.007 0.000 1.006 575 L HN 0.259 nan 8.230 nan 0.000 0.454 576 G N -1.393 107.415 108.800 0.013 0.000 3.605 576 G HA2 0.378 4.370 3.960 0.053 0.000 0.277 576 G HA3 0.378 4.370 3.960 0.053 0.000 0.277 576 G C 1.123 176.034 174.900 0.019 0.000 1.093 576 G CA 0.388 45.498 45.100 0.017 0.000 0.821 576 G HN 0.344 nan 8.290 nan 0.000 0.532 577 G N -1.262 107.548 108.800 0.016 0.000 2.175 577 G HA2 0.280 4.272 3.960 0.053 0.000 0.244 577 G HA3 0.280 4.272 3.960 0.053 0.000 0.244 577 G C 0.962 175.873 174.900 0.019 0.000 0.982 577 G CA 0.547 45.658 45.100 0.017 0.000 0.641 577 G HN 2.181 nan 8.290 nan 0.000 0.527 578 G N -1.277 107.535 108.800 0.020 0.000 2.712 578 G HA2 0.497 4.489 3.960 0.053 0.000 0.683 578 G HA3 0.497 4.489 3.960 0.053 0.000 0.683 578 G C 0.023 174.939 174.900 0.027 0.000 1.320 578 G CA 0.785 45.900 45.100 0.024 0.000 0.847 578 G HN 2.227 nan 8.290 nan 0.000 0.553 579 A N -0.412 122.427 122.820 0.033 0.000 2.330 579 A HA 0.977 5.329 4.320 0.053 0.000 0.329 579 A C 0.296 177.904 177.584 0.040 0.000 1.135 579 A CA 0.449 52.503 52.037 0.028 0.000 0.817 579 A CB 1.660 20.674 19.000 0.022 0.000 1.269 579 A HN 1.973 nan 8.150 nan 0.000 0.469 580 S N 0.298 116.019 115.700 0.034 0.000 2.538 580 S HA 0.739 5.241 4.470 0.053 0.000 0.288 580 S C -0.413 174.206 174.600 0.032 0.000 1.108 580 S CA -0.421 57.803 58.200 0.040 0.000 0.971 580 S CB 1.599 64.825 63.200 0.044 0.000 1.041 580 S HN 1.304 nan 8.310 nan 0.000 0.483 581 S N 2.514 118.233 115.700 0.032 0.000 2.599 581 S HA 0.825 5.326 4.470 0.053 0.000 0.287 581 S C -1.290 173.321 174.600 0.019 0.000 1.105 581 S CA -1.130 57.082 58.200 0.020 0.000 0.899 581 S CB 1.562 64.768 63.200 0.010 0.000 1.100 581 S HN 0.519 nan 8.310 nan 0.000 0.482 582 R N 0.799 121.306 120.500 0.011 0.000 2.686 582 R HA 0.535 4.907 4.340 0.053 0.000 0.283 582 R C -1.451 174.849 176.300 -0.001 0.000 0.978 582 R CA -0.785 55.320 56.100 0.008 0.000 0.897 582 R CB 1.905 32.210 30.300 0.008 0.000 1.192 582 R HN 0.619 nan 8.270 nan 0.000 0.457 583 V N 4.963 124.877 119.914 -0.001 0.000 2.408 583 V HA 0.151 4.303 4.120 0.053 0.000 0.267 583 V C 1.557 177.646 176.094 -0.008 0.000 1.047 583 V CA -0.026 62.271 62.300 -0.006 0.000 0.937 583 V CB 0.870 32.691 31.823 -0.003 0.000 0.999 583 V HN 0.626 nan 8.190 nan 0.000 0.472 584 L N 3.976 125.188 121.223 -0.017 0.000 2.298 584 L HA 0.497 4.869 4.340 0.053 0.000 0.209 584 L C 0.958 177.815 176.870 -0.023 0.000 1.084 584 L CA 0.882 55.708 54.840 -0.023 0.000 0.816 584 L CB -0.053 41.983 42.059 -0.038 0.000 0.967 584 L HN 0.731 nan 8.230 nan 0.000 0.460 585 A N -1.005 121.802 122.820 -0.022 0.000 2.606 585 A HA 0.640 4.991 4.320 0.053 0.000 0.293 585 A C -1.908 175.671 177.584 -0.008 0.000 1.082 585 A CA -0.388 51.638 52.037 -0.017 0.000 0.685 585 A CB 1.878 20.860 19.000 -0.030 0.000 1.284 585 A HN -0.043 nan 8.150 nan 0.000 0.408 586 D N -0.447 119.954 120.400 0.003 0.000 2.891 586 D HA 0.569 5.241 4.640 0.053 0.000 0.224 586 D C -0.585 175.730 176.300 0.025 0.000 1.321 586 D CA 0.919 54.926 54.000 0.012 0.000 0.929 586 D CB 1.673 42.482 40.800 0.015 0.000 1.551 586 D HN 1.529 nan 8.370 nan 0.000 0.574 587 G N 2.522 111.339 108.800 0.028 0.000 1.788 587 G HA2 0.341 4.333 3.960 0.053 0.000 0.267 587 G HA3 0.341 4.333 3.960 0.053 0.000 0.267 587 G C -0.753 174.178 174.900 0.051 0.000 1.786 587 G CA -0.906 44.222 45.100 0.047 0.000 0.915 587 G HN 0.371 nan 8.290 nan 0.000 0.625 588 M N 2.517 122.158 119.600 0.068 0.000 2.245 588 M HA 0.697 5.208 4.480 0.053 0.000 0.330 588 M C 0.841 177.205 176.300 0.107 0.000 1.098 588 M CA 0.054 55.399 55.300 0.076 0.000 1.172 588 M CB 0.733 33.379 32.600 0.076 0.000 1.467 588 M HN 0.918 nan 8.290 nan 0.000 0.454 589 T N 1.910 116.525 114.554 0.102 0.000 2.901 589 T HA 0.854 5.236 4.350 0.053 0.000 0.293 589 T C -1.008 173.789 174.700 0.162 0.000 1.084 589 T CA -1.066 61.115 62.100 0.134 0.000 1.008 589 T CB 1.652 70.566 68.868 0.077 0.000 1.170 589 T HN 0.831 nan 8.240 nan 0.000 0.509 590 R N -0.301 120.340 120.500 0.235 0.000 2.564 590 R HA 0.650 5.021 4.340 0.053 0.000 0.284 590 R C -0.492 176.013 176.300 0.342 0.000 1.031 590 R CA -0.338 55.911 56.100 0.249 0.000 0.904 590 R CB 1.773 32.216 30.300 0.238 0.000 1.199 590 R HN 1.111 nan 8.270 nan 0.000 0.443 591 G N 5.087 114.074 108.800 0.311 0.000 4.519 591 G HA2 0.314 4.306 3.960 0.053 0.000 0.336 591 G HA3 0.314 4.306 3.960 0.053 0.000 0.336 591 G C -2.555 172.575 174.900 0.383 0.000 1.491 591 G CA -1.207 44.134 45.100 0.401 0.000 1.008 591 G HN 0.453 nan 8.290 nan 0.000 0.515 592 P HA 0.154 nan 4.420 nan 0.000 0.270 592 P C -0.154 177.228 177.300 0.138 0.000 1.223 592 P CA -0.144 63.095 63.100 0.233 0.000 0.785 592 P CB 2.231 34.073 31.700 0.236 0.000 0.923 593 V N 3.154 123.069 119.914 0.001 0.000 2.384 593 V HA 0.414 4.566 4.120 0.053 0.000 0.287 593 V C -0.137 175.850 176.094 -0.179 0.000 1.020 593 V CA -0.714 61.411 62.300 -0.292 0.000 0.850 593 V CB 1.309 32.863 31.823 -0.448 0.000 0.987 593 V HN 0.440 nan 8.190 nan 0.000 0.436 594 V N 5.458 125.250 119.914 -0.202 0.000 2.994 594 V HA 0.800 4.951 4.120 0.053 0.000 0.318 594 V C -0.501 175.499 176.094 -0.156 0.000 1.085 594 V CA -0.970 61.262 62.300 -0.112 0.000 0.998 594 V CB 2.111 33.907 31.823 -0.044 0.000 1.063 594 V HN 0.895 nan 8.190 nan 0.000 0.447 595 R N 2.450 122.894 120.500 -0.095 0.000 2.686 595 R HA 0.677 5.049 4.340 0.053 0.000 0.283 595 R C -1.648 174.612 176.300 -0.068 0.000 0.978 595 R CA -0.794 55.253 56.100 -0.088 0.000 0.897 595 R CB 2.106 32.370 30.300 -0.061 0.000 1.192 595 R HN 0.562 nan 8.270 nan 0.000 0.457 596 L N 2.421 123.600 121.223 -0.074 0.000 2.313 596 L HA 0.428 4.800 4.340 0.053 0.000 0.268 596 L C -1.518 175.328 176.870 -0.040 0.000 1.010 596 L CA -2.458 52.344 54.840 -0.063 0.000 0.814 596 L CB 1.554 43.560 42.059 -0.089 0.000 1.304 596 L HN 0.256 nan 8.230 nan 0.000 0.441 597 P HA -0.063 nan 4.420 nan 0.000 0.218 597 P C -0.356 176.935 177.300 -0.016 0.000 1.148 597 P CA 1.489 64.579 63.100 -0.016 0.000 0.822 597 P CB 0.374 32.068 31.700 -0.010 0.000 0.784 598 R N -2.988 117.499 120.500 -0.021 0.000 2.799 598 R HA 0.629 5.000 4.340 0.053 0.000 0.270 598 R C 0.829 177.113 176.300 -0.026 0.000 1.010 598 R CA -0.463 55.626 56.100 -0.018 0.000 0.916 598 R CB 0.633 30.927 30.300 -0.010 0.000 1.228 598 R HN -0.276 nan 8.270 nan 0.000 0.469 599 A N 0.189 122.997 122.820 -0.021 0.000 2.019 599 A HA -0.123 4.229 4.320 0.053 0.000 0.219 599 A C 1.540 179.109 177.584 -0.025 0.000 1.164 599 A CA 1.387 53.410 52.037 -0.023 0.000 0.644 599 A CB -0.683 18.309 19.000 -0.013 0.000 0.805 599 A HN 0.758 nan 8.150 nan 0.000 0.449 600 C N -0.326 118.964 119.300 -0.017 0.000 2.435 600 C HA -0.052 4.439 4.460 0.053 0.000 0.279 600 C C 2.211 177.191 174.990 -0.017 0.000 1.321 600 C CA 0.913 59.924 59.018 -0.011 0.000 1.752 600 C CB -0.971 26.768 27.740 -0.001 0.000 1.959 600 C HN 0.602 nan 8.230 nan 0.000 0.500 601 D N 1.022 121.405 120.400 -0.028 0.000 2.123 601 D HA -0.079 4.592 4.640 0.053 0.000 0.200 601 D C 2.312 178.545 176.300 -0.111 0.000 0.976 601 D CA 1.786 55.759 54.000 -0.045 0.000 0.831 601 D CB -0.601 40.178 40.800 -0.036 0.000 0.974 601 D HN 0.599 nan 8.370 nan 0.000 0.469 602 S N 0.869 116.505 115.700 -0.106 0.000 2.423 602 S HA -0.015 4.487 4.470 0.053 0.000 0.231 602 S C 2.136 176.664 174.600 -0.121 0.000 1.014 602 S CA 0.973 59.090 58.200 -0.139 0.000 0.965 602 S CB -0.170 62.966 63.200 -0.105 0.000 0.785 602 S HN 0.220 nan 8.310 nan 0.000 0.495 603 A N 1.749 124.524 122.820 -0.075 0.000 1.930 603 A HA -0.044 4.307 4.320 0.053 0.000 0.217 603 A C 2.189 179.749 177.584 -0.040 0.000 1.175 603 A CA 1.419 53.427 52.037 -0.048 0.000 0.627 603 A CB -0.785 18.200 19.000 -0.024 0.000 0.815 603 A HN 0.656 nan 8.150 nan 0.000 0.443 604 E N -0.121 120.052 120.200 -0.044 0.000 2.077 604 E HA -0.140 4.241 4.350 0.053 0.000 0.193 604 E C 1.858 178.421 176.600 -0.061 0.000 0.989 604 E CA 1.498 57.900 56.400 0.004 0.000 0.800 604 E CB -0.082 29.648 29.700 0.050 0.000 0.746 604 E HN 0.361 nan 8.360 nan 0.000 0.452 605 V N 1.420 121.140 119.914 -0.323 0.000 2.358 605 V HA -0.221 3.931 4.120 0.053 0.000 0.246 605 V C 2.500 178.527 176.094 -0.111 0.000 1.047 605 V CA 1.855 63.830 62.300 -0.542 0.000 1.035 605 V CB -0.511 30.868 31.823 -0.740 0.000 0.658 605 V HN 0.246 nan 8.190 nan 0.000 0.452 606 K N 0.468 120.819 120.400 -0.082 0.000 2.032 606 K HA -0.204 4.147 4.320 0.053 0.000 0.209 606 K C 2.183 178.799 176.600 0.026 0.000 1.048 606 K CA 1.738 58.009 56.287 -0.026 0.000 0.927 606 K CB -0.302 32.168 32.500 -0.050 0.000 0.712 606 K HN 0.430 nan 8.250 nan 0.000 0.441 607 A N 0.221 123.069 122.820 0.048 0.000 1.930 607 A HA -0.180 4.171 4.320 0.053 0.000 0.217 607 A C 1.893 179.554 177.584 0.128 0.000 1.175 607 A CA 1.268 53.345 52.037 0.066 0.000 0.627 607 A CB -0.958 18.084 19.000 0.069 0.000 0.815 607 A HN 0.710 nan 8.150 nan 0.000 0.443 608 W N 0.519 121.831 121.300 0.019 0.000 2.388 608 W HA -0.100 4.592 4.660 0.052 0.000 0.294 608 W C 1.591 178.140 176.519 0.049 0.000 1.212 608 W CA 1.683 59.075 57.345 0.077 0.000 1.271 608 W CB -0.147 29.455 29.460 0.235 0.000 1.126 608 W HN 0.242 nan 8.180 nan 0.000 0.535 609 L N 0.329 121.730 121.223 0.297 0.000 2.201 609 L HA -0.136 4.235 4.340 0.053 0.000 0.212 609 L C 2.024 178.888 176.870 -0.010 0.000 1.105 609 L CA 1.353 56.285 54.840 0.153 0.000 0.775 609 L CB -0.591 41.579 42.059 0.185 0.000 0.913 609 L HN 0.005 nan 8.230 nan 0.000 0.440 610 E N -0.718 119.456 120.200 -0.043 0.000 2.371 610 E HA -0.042 4.340 4.350 0.053 0.000 0.194 610 E C 0.846 177.374 176.600 -0.121 0.000 1.012 610 E CA 0.395 56.736 56.400 -0.099 0.000 0.860 610 E CB 0.160 29.812 29.700 -0.079 0.000 0.811 610 E HN 0.468 nan 8.360 nan 0.000 0.502 611 T N -1.058 113.407 114.554 -0.149 0.000 2.898 611 T HA 0.036 4.417 4.350 0.053 0.000 0.301 611 T C 1.466 176.070 174.700 -0.160 0.000 1.049 611 T CA -0.043 61.956 62.100 -0.169 0.000 1.095 611 T CB 1.628 70.357 68.868 -0.232 0.000 0.976 611 T HN 0.018 nan 8.240 nan 0.000 0.539 612 S N 0.934 116.568 115.700 -0.109 0.000 2.402 612 S HA -0.126 4.376 4.470 0.053 0.000 0.229 612 S C 1.534 176.090 174.600 -0.075 0.000 1.021 612 S CA 0.813 58.986 58.200 -0.044 0.000 0.974 612 S CB -0.523 62.658 63.200 -0.031 0.000 0.800 612 S HN 0.798 nan 8.310 nan 0.000 0.484 613 E N 1.847 121.941 120.200 -0.176 0.000 2.051 613 E HA 0.177 4.559 4.350 0.053 0.000 0.189 613 E C 2.340 178.689 176.600 -0.418 0.000 0.979 613 E CA 0.980 57.248 56.400 -0.220 0.000 0.803 613 E CB -1.059 28.527 29.700 -0.190 0.000 0.761 613 E HN 0.582 nan 8.360 nan 0.000 0.451 614 G N 0.350 108.674 108.800 -0.794 0.000 2.421 614 G HA2 -0.284 3.708 3.960 0.053 0.000 0.216 614 G HA3 -0.284 3.708 3.960 0.053 0.000 0.216 614 G C 1.452 175.925 174.900 -0.712 0.000 1.171 614 G CA 0.647 44.804 45.100 -1.571 0.000 0.775 614 G HN 0.275 nan 8.290 nan 0.000 0.543 615 F N 2.539 122.215 119.950 -0.457 0.000 2.171 615 F HA 0.105 4.663 4.527 0.052 0.000 0.300 615 F C 2.698 178.429 175.800 -0.116 0.000 1.090 615 F CA 1.065 58.944 58.000 -0.202 0.000 1.293 615 F CB -0.266 38.641 39.000 -0.155 0.000 1.013 615 F HN 0.222 nan 8.300 nan 0.000 0.486 616 A N -0.295 122.388 122.820 -0.228 0.000 1.933 616 A HA -0.106 4.246 4.320 0.053 0.000 0.218 616 A C 2.307 179.777 177.584 -0.191 0.000 1.175 616 A CA 1.872 53.770 52.037 -0.233 0.000 0.628 616 A CB -1.310 17.632 19.000 -0.097 0.000 0.814 616 A HN 0.267 nan 8.150 nan 0.000 0.444 617 V N 0.366 120.196 119.914 -0.140 0.000 2.379 617 V HA -0.185 3.967 4.120 0.053 0.000 0.245 617 V C 2.384 178.506 176.094 0.047 0.000 1.044 617 V CA 1.486 63.785 62.300 -0.002 0.000 1.036 617 V CB -0.535 31.329 31.823 0.068 0.000 0.664 617 V HN 0.496 nan 8.190 nan 0.000 0.453 618 I N 0.298 120.881 120.570 0.021 0.000 2.286 618 I HA -0.184 4.018 4.170 0.053 0.000 0.245 618 I C 2.400 178.534 176.117 0.029 0.000 1.104 618 I CA 1.617 62.990 61.300 0.120 0.000 1.397 618 I CB -1.135 36.995 38.000 0.217 0.000 1.072 618 I HN 0.360 nan 8.210 nan 0.000 0.417 619 K N 1.125 121.365 120.400 -0.267 0.000 2.147 619 K HA -0.232 4.120 4.320 0.053 0.000 0.205 619 K C 2.062 178.639 176.600 -0.040 0.000 1.049 619 K CA 1.528 57.653 56.287 -0.271 0.000 0.936 619 K CB 0.027 32.128 32.500 -0.666 0.000 0.722 619 K HN 0.298 nan 8.250 nan 0.000 0.446 620 E N -0.188 119.989 120.200 -0.039 0.000 2.072 620 E HA -0.171 4.210 4.350 0.053 0.000 0.191 620 E C 1.779 178.416 176.600 0.063 0.000 0.985 620 E CA 1.009 57.419 56.400 0.017 0.000 0.801 620 E CB -0.119 29.590 29.700 0.015 0.000 0.750 620 E HN 0.423 nan 8.360 nan 0.000 0.452 621 A N 0.597 123.473 122.820 0.094 0.000 1.877 621 A HA -0.167 4.185 4.320 0.053 0.000 0.216 621 A C 2.034 179.679 177.584 0.100 0.000 1.186 621 A CA 1.278 53.375 52.037 0.101 0.000 0.620 621 A CB -0.965 18.116 19.000 0.135 0.000 0.822 621 A HN 0.499 nan 8.150 nan 0.000 0.443 622 F N 1.121 121.076 119.950 0.008 0.000 2.095 622 F HA -0.206 4.352 4.527 0.052 0.000 0.298 622 F C 1.542 177.345 175.800 0.004 0.000 1.104 622 F CA 2.214 60.213 58.000 -0.002 0.000 1.232 622 F CB -0.068 38.957 39.000 0.041 0.000 0.987 622 F HN 0.233 nan 8.300 nan 0.000 0.475 623 D N -0.618 119.930 120.400 0.247 0.000 2.312 623 D HA -0.094 4.577 4.640 0.053 0.000 0.211 623 D C 2.395 178.713 176.300 0.029 0.000 0.964 623 D CA 1.159 55.250 54.000 0.152 0.000 0.877 623 D CB -0.384 40.499 40.800 0.139 0.000 0.924 623 D HN 0.375 nan 8.370 nan 0.000 0.515 624 S N -0.408 115.295 115.700 0.005 0.000 2.481 624 S HA -0.113 4.389 4.470 0.053 0.000 0.231 624 S C 1.907 176.476 174.600 -0.052 0.000 0.996 624 S CA 1.294 59.483 58.200 -0.018 0.000 0.942 624 S CB -0.552 62.644 63.200 -0.005 0.000 0.768 624 S HN 0.292 nan 8.310 nan 0.000 0.520 625 T N -1.705 112.788 114.554 -0.102 0.000 3.067 625 T HA 0.266 4.648 4.350 0.053 0.000 0.261 625 T C 0.650 175.296 174.700 -0.092 0.000 1.110 625 T CA 0.473 62.498 62.100 -0.125 0.000 1.113 625 T CB -0.181 68.552 68.868 -0.225 0.000 0.917 625 T HN 0.406 nan 8.240 nan 0.000 0.499 626 S N 0.246 115.904 115.700 -0.070 0.000 2.543 626 S HA 0.361 4.863 4.470 0.053 0.000 0.274 626 S C 0.640 175.216 174.600 -0.040 0.000 1.149 626 S CA -0.872 57.313 58.200 -0.025 0.000 0.866 626 S CB 1.505 64.725 63.200 0.034 0.000 1.111 626 S HN 0.442 nan 8.310 nan 0.000 0.457 627 R N 1.827 122.246 120.500 -0.134 0.000 2.189 627 R HA 0.059 4.430 4.340 0.053 0.000 0.218 627 R C 0.644 176.768 176.300 -0.294 0.000 1.074 627 R CA 1.389 57.334 56.100 -0.259 0.000 0.991 627 R CB -0.573 29.482 30.300 -0.407 0.000 0.883 627 R HN 0.594 nan 8.270 nan 0.000 0.457 628 F N 1.829 121.794 119.950 0.024 0.000 2.743 628 F HA 0.287 4.846 4.527 0.053 0.000 0.297 628 F C 1.319 177.163 175.800 0.073 0.000 1.131 628 F CA -0.043 57.981 58.000 0.040 0.000 1.426 628 F CB 0.146 39.166 39.000 0.032 0.000 1.116 628 F HN 0.033 nan 8.300 nan 0.000 0.583 629 A N 1.718 124.669 122.820 0.219 0.000 2.444 629 A HA 0.371 4.723 4.320 0.053 0.000 0.273 629 A C 0.351 178.087 177.584 0.253 0.000 1.136 629 A CA -0.064 52.130 52.037 0.261 0.000 0.799 629 A CB -0.051 19.052 19.000 0.172 0.000 1.081 629 A HN 0.345 nan 8.150 nan 0.000 0.509 630 R N 3.076 123.735 120.500 0.265 0.000 2.545 630 R HA 0.269 4.640 4.340 0.053 0.000 0.289 630 R C -1.466 174.924 176.300 0.149 0.000 1.327 630 R CA -0.756 55.455 56.100 0.185 0.000 1.040 630 R CB 1.019 31.399 30.300 0.134 0.000 1.176 630 R HN 0.705 nan 8.270 nan 0.000 0.518 631 L N 3.718 124.996 121.223 0.093 0.000 2.418 631 L HA 0.128 4.500 4.340 0.053 0.000 0.274 631 L C 0.060 176.999 176.870 0.116 0.000 1.135 631 L CA 0.692 55.480 54.840 -0.087 0.000 0.870 631 L CB 0.886 42.763 42.059 -0.303 0.000 1.154 631 L HN 0.539 nan 8.230 nan 0.000 0.462 632 Q N 3.146 123.002 119.800 0.092 0.000 2.308 632 Q HA 0.234 4.606 4.340 0.053 0.000 0.207 632 Q C -0.356 175.711 176.000 0.111 0.000 1.035 632 Q CA -0.733 55.139 55.803 0.114 0.000 1.008 632 Q CB 0.539 29.300 28.738 0.038 0.000 1.168 632 Q HN 0.495 nan 8.270 nan 0.000 0.565 633 K N 0.822 121.167 120.400 -0.093 0.000 2.489 633 K HA 0.010 4.362 4.320 0.053 0.000 0.278 633 K C -0.861 175.632 176.600 -0.180 0.000 1.000 633 K CA 0.016 56.094 56.287 -0.347 0.000 1.012 633 K CB 0.179 32.492 32.500 -0.311 0.000 0.903 633 K HN 0.368 nan 8.250 nan 0.000 0.485 634 L N 3.906 124.999 121.223 -0.217 0.000 2.397 634 L HA 0.158 4.530 4.340 0.053 0.000 0.271 634 L C 0.125 176.952 176.870 -0.073 0.000 1.148 634 L CA -0.339 54.425 54.840 -0.126 0.000 0.825 634 L CB 0.655 42.633 42.059 -0.135 0.000 1.117 634 L HN 0.689 nan 8.230 nan 0.000 0.456 635 H N 1.698 120.714 119.070 -0.090 0.000 2.504 635 H HA 0.405 4.993 4.556 0.053 0.000 0.322 635 H C -0.612 174.754 175.328 0.063 0.000 1.055 635 H CA -0.568 55.474 56.048 -0.010 0.000 1.231 635 H CB 1.057 30.828 29.762 0.015 0.000 1.417 635 H HN 0.657 nan 8.280 nan 0.000 0.472 636 T N 1.901 116.381 114.554 -0.125 0.000 2.856 636 T HA 0.607 4.988 4.350 0.053 0.000 0.283 636 T C -0.502 174.155 174.700 -0.072 0.000 1.008 636 T CA -1.039 61.045 62.100 -0.027 0.000 0.997 636 T CB 1.717 70.541 68.868 -0.073 0.000 0.992 636 T HN 0.450 nan 8.240 nan 0.000 0.454 637 S N 1.698 117.377 115.700 -0.034 0.000 2.614 637 S HA 0.566 5.068 4.470 0.053 0.000 0.288 637 S C -0.580 174.015 174.600 -0.008 0.000 1.137 637 S CA -0.760 57.413 58.200 -0.046 0.000 0.992 637 S CB 0.798 63.945 63.200 -0.088 0.000 1.026 637 S HN 0.731 nan 8.310 nan 0.000 0.486 638 I N 2.585 123.155 120.570 0.001 0.000 2.428 638 I HA 0.598 4.799 4.170 0.053 0.000 0.296 638 I C 0.113 176.263 176.117 0.054 0.000 0.985 638 I CA -0.459 60.853 61.300 0.021 0.000 1.260 638 I CB 1.508 39.500 38.000 -0.012 0.000 1.389 638 I HN 0.724 nan 8.210 nan 0.000 0.484 639 A N 5.088 127.964 122.820 0.093 0.000 2.943 639 A HA 0.638 4.990 4.320 0.053 0.000 0.327 639 A C 0.312 177.929 177.584 0.055 0.000 1.141 639 A CA 0.142 52.233 52.037 0.089 0.000 0.773 639 A CB 0.285 19.387 19.000 0.170 0.000 1.143 639 A HN 1.076 nan 8.150 nan 0.000 0.463 640 G N 2.766 111.581 108.800 0.024 0.000 2.561 640 G HA2 -0.380 3.612 3.960 0.053 0.000 0.289 640 G HA3 -0.380 3.612 3.960 0.053 0.000 0.289 640 G C 1.162 176.057 174.900 -0.009 0.000 1.169 640 G CA 0.813 45.918 45.100 0.008 0.000 0.980 640 G HN 1.567 nan 8.290 nan 0.000 0.550 641 R N 1.454 121.944 120.500 -0.015 0.000 2.307 641 R HA 0.115 4.487 4.340 0.053 0.000 0.199 641 R C 0.269 176.531 176.300 -0.063 0.000 1.000 641 R CA 0.781 56.859 56.100 -0.037 0.000 1.023 641 R CB -0.332 29.950 30.300 -0.030 0.000 0.908 641 R HN 0.409 nan 8.270 nan 0.000 0.473 642 N N 1.399 120.064 118.700 -0.058 0.000 2.513 642 N HA 0.224 4.996 4.740 0.053 0.000 0.274 642 N C -1.163 174.249 175.510 -0.164 0.000 1.189 642 N CA -0.435 52.529 53.050 -0.144 0.000 0.975 642 N CB 1.427 39.841 38.487 -0.122 0.000 1.157 642 N HN 0.105 nan 8.380 nan 0.000 0.465 643 L N 2.201 123.240 121.223 -0.307 0.000 2.441 643 L HA 0.411 4.782 4.340 0.053 0.000 0.270 643 L C -1.895 174.753 176.870 -0.370 0.000 0.973 643 L CA -0.625 54.079 54.840 -0.226 0.000 0.842 643 L CB 0.741 42.706 42.059 -0.156 0.000 1.239 643 L HN 0.408 nan 8.230 nan 0.000 0.406 644 Y N 5.795 125.971 120.300 -0.207 0.000 2.335 644 Y HA 0.626 5.208 4.550 0.053 0.000 0.339 644 Y C -0.043 175.765 175.900 -0.154 0.000 0.987 644 Y CA -0.481 57.456 58.100 -0.272 0.000 1.140 644 Y CB 1.252 39.262 38.460 -0.751 0.000 1.173 644 Y HN 0.397 nan 8.280 nan 0.000 0.486 645 I N 4.229 124.881 120.570 0.136 0.000 2.382 645 I HA 0.397 4.599 4.170 0.053 0.000 0.286 645 I C -0.177 176.038 176.117 0.164 0.000 1.002 645 I CA -0.776 60.565 61.300 0.068 0.000 1.135 645 I CB 1.515 39.471 38.000 -0.073 0.000 1.288 645 I HN 0.454 nan 8.210 nan 0.000 0.448 646 R N 6.116 126.730 120.500 0.191 0.000 2.230 646 R HA 0.416 4.788 4.340 0.053 0.000 0.337 646 R C -1.175 175.116 176.300 -0.014 0.000 1.063 646 R CA -0.558 55.653 56.100 0.185 0.000 0.935 646 R CB 0.416 30.802 30.300 0.143 0.000 1.121 646 R HN 0.358 nan 8.270 nan 0.000 0.486 647 F N 2.311 122.335 119.950 0.124 0.000 2.427 647 F HA 0.187 4.745 4.527 0.053 0.000 0.352 647 F C 0.716 176.517 175.800 0.003 0.000 1.100 647 F CA 0.224 58.237 58.000 0.021 0.000 1.191 647 F CB 1.113 40.149 39.000 0.059 0.000 1.128 647 F HN 0.353 nan 8.300 nan 0.000 0.533 648 Q N 2.375 122.220 119.800 0.076 0.000 2.347 648 Q HA 0.636 5.007 4.340 0.053 0.000 0.271 648 Q C -1.273 174.746 176.000 0.031 0.000 1.064 648 Q CA -0.597 55.245 55.803 0.065 0.000 0.800 648 Q CB 2.131 30.888 28.738 0.032 0.000 1.304 648 Q HN 0.719 nan 8.270 nan 0.000 0.438 649 S N 2.507 118.271 115.700 0.107 0.000 2.565 649 S HA 0.490 4.992 4.470 0.053 0.000 0.274 649 S C -1.355 173.336 174.600 0.151 0.000 1.144 649 S CA -0.751 57.536 58.200 0.145 0.000 0.849 649 S CB 1.267 64.635 63.200 0.282 0.000 1.103 649 S HN 0.750 nan 8.310 nan 0.000 0.455 650 R N 1.081 121.661 120.500 0.135 0.000 2.827 650 R HA 0.403 4.774 4.340 0.053 0.000 0.269 650 R C 0.399 176.780 176.300 0.134 0.000 1.048 650 R CA 0.684 56.851 56.100 0.112 0.000 1.173 650 R CB 0.418 30.782 30.300 0.106 0.000 1.070 650 R HN 0.770 nan 8.270 nan 0.000 0.498 651 S N -0.539 115.200 115.700 0.066 0.000 2.949 651 S HA 0.270 4.771 4.470 0.053 0.000 0.246 651 S C 0.693 175.177 174.600 -0.194 0.000 0.899 651 S CA -0.283 57.924 58.200 0.013 0.000 1.091 651 S CB 0.609 63.816 63.200 0.010 0.000 1.199 651 S HN 1.071 nan 8.310 nan 0.000 0.507 652 G N 3.110 111.790 108.800 -0.199 0.000 2.622 652 G HA2 -0.351 3.640 3.960 0.053 0.000 0.307 652 G HA3 -0.351 3.640 3.960 0.053 0.000 0.307 652 G C 0.248 174.991 174.900 -0.262 0.000 1.226 652 G CA 0.945 45.802 45.100 -0.405 0.000 0.997 652 G HN 0.498 nan 8.290 nan 0.000 0.551 653 D N 1.807 122.016 120.400 -0.318 0.000 2.360 653 D HA 0.397 5.069 4.640 0.053 0.000 0.210 653 D C 1.517 177.717 176.300 -0.168 0.000 1.047 653 D CA 0.766 54.654 54.000 -0.186 0.000 0.854 653 D CB 0.153 40.862 40.800 -0.151 0.000 0.936 653 D HN 0.749 nan 8.370 nan 0.000 0.514 654 A N 1.305 124.002 122.820 -0.205 0.000 2.406 654 A HA 0.096 4.448 4.320 0.053 0.000 0.243 654 A C 1.410 178.935 177.584 -0.098 0.000 1.082 654 A CA -0.267 51.685 52.037 -0.141 0.000 0.786 654 A CB 0.680 19.596 19.000 -0.140 0.000 1.029 654 A HN 0.013 nan 8.150 nan 0.000 0.495 655 M N 1.196 120.750 119.600 -0.076 0.000 2.159 655 M HA -0.053 4.458 4.480 0.053 0.000 0.263 655 M C 1.361 177.648 176.300 -0.021 0.000 1.063 655 M CA 2.599 57.868 55.300 -0.051 0.000 1.110 655 M CB -0.739 31.830 32.600 -0.052 0.000 1.374 655 M HN 1.660 nan 8.290 nan 0.000 0.411 656 G N -0.455 108.333 108.800 -0.020 0.000 2.179 656 G HA2 -0.293 3.699 3.960 0.053 0.000 0.220 656 G HA3 -0.293 3.699 3.960 0.053 0.000 0.220 656 G C 0.654 175.572 174.900 0.030 0.000 0.990 656 G CA 0.700 45.804 45.100 0.007 0.000 0.646 656 G HN 0.448 nan 8.290 nan 0.000 0.517 657 M N 1.068 120.682 119.600 0.023 0.000 2.065 657 M HA 0.020 4.532 4.480 0.053 0.000 0.259 657 M C 2.325 178.641 176.300 0.028 0.000 1.069 657 M CA 2.633 57.955 55.300 0.036 0.000 1.110 657 M CB -0.456 32.161 32.600 0.029 0.000 1.328 657 M HN 0.314 nan 8.290 nan 0.000 0.405 658 N N -0.487 118.219 118.700 0.011 0.000 2.120 658 N HA -0.182 4.590 4.740 0.053 0.000 0.188 658 N C 1.818 177.320 175.510 -0.014 0.000 1.024 658 N CA 1.711 54.761 53.050 -0.001 0.000 0.852 658 N CB -0.465 38.019 38.487 -0.005 0.000 1.003 658 N HN 0.476 nan 8.380 nan 0.000 0.424 659 M N 0.610 120.205 119.600 -0.009 0.000 2.117 659 M HA -0.109 4.402 4.480 0.053 0.000 0.262 659 M C 1.582 177.848 176.300 -0.057 0.000 1.065 659 M CA 1.293 56.579 55.300 -0.023 0.000 1.114 659 M CB 0.044 32.653 32.600 0.015 0.000 1.361 659 M HN 0.008 nan 8.290 nan 0.000 0.408 660 I N -0.396 120.190 120.570 0.027 0.000 2.439 660 I HA -0.174 4.027 4.170 0.053 0.000 0.251 660 I C 2.255 178.392 176.117 0.034 0.000 1.139 660 I CA 1.028 62.398 61.300 0.116 0.000 1.438 660 I CB -1.187 36.944 38.000 0.219 0.000 1.085 660 I HN 0.280 nan 8.210 nan 0.000 0.427 661 S N 0.611 116.313 115.700 0.003 0.000 2.387 661 S HA -0.158 4.344 4.470 0.053 0.000 0.226 661 S C 2.014 176.559 174.600 -0.090 0.000 1.026 661 S CA 1.030 59.220 58.200 -0.017 0.000 0.972 661 S CB -0.089 63.114 63.200 0.004 0.000 0.814 661 S HN 0.384 nan 8.310 nan 0.000 0.477 662 K N 1.108 121.434 120.400 -0.122 0.000 2.057 662 K HA -0.077 4.274 4.320 0.053 0.000 0.206 662 K C 2.259 178.693 176.600 -0.277 0.000 1.050 662 K CA 1.267 57.459 56.287 -0.157 0.000 0.935 662 K CB -0.563 31.857 32.500 -0.132 0.000 0.715 662 K HN 0.371 nan 8.250 nan 0.000 0.439 663 G N -0.076 108.427 108.800 -0.495 0.000 2.418 663 G HA2 -0.228 3.764 3.960 0.053 0.000 0.217 663 G HA3 -0.228 3.764 3.960 0.053 0.000 0.217 663 G C 1.411 175.955 174.900 -0.593 0.000 1.158 663 G CA 1.376 45.871 45.100 -1.007 0.000 0.771 663 G HN 0.328 nan 8.290 nan 0.000 0.545 664 T N 0.685 115.034 114.554 -0.340 0.000 2.821 664 T HA -0.043 4.338 4.350 0.053 0.000 0.267 664 T C 2.177 176.714 174.700 -0.273 0.000 1.046 664 T CA 1.356 63.201 62.100 -0.424 0.000 1.139 664 T CB -0.121 68.575 68.868 -0.287 0.000 0.871 664 T HN 0.423 nan 8.240 nan 0.000 0.454 665 E N 0.643 120.744 120.200 -0.165 0.000 2.072 665 E HA -0.141 4.241 4.350 0.053 0.000 0.191 665 E C 2.267 178.828 176.600 -0.065 0.000 0.985 665 E CA 1.005 57.352 56.400 -0.088 0.000 0.801 665 E CB -0.079 29.579 29.700 -0.071 0.000 0.750 665 E HN 0.235 nan 8.360 nan 0.000 0.452 666 K N 1.073 121.418 120.400 -0.091 0.000 2.097 666 K HA -0.052 4.300 4.320 0.053 0.000 0.205 666 K C 1.821 178.434 176.600 0.022 0.000 1.050 666 K CA 1.196 57.457 56.287 -0.043 0.000 0.938 666 K CB -0.183 32.271 32.500 -0.076 0.000 0.718 666 K HN 0.069 nan 8.250 nan 0.000 0.442 667 A N 0.460 123.291 122.820 0.018 0.000 1.930 667 A HA -0.045 4.306 4.320 0.053 0.000 0.217 667 A C 2.093 179.790 177.584 0.189 0.000 1.175 667 A CA 1.288 53.410 52.037 0.142 0.000 0.627 667 A CB -0.537 18.562 19.000 0.164 0.000 0.815 667 A HN 0.312 nan 8.150 nan 0.000 0.443 668 L N -0.962 120.330 121.223 0.114 0.000 2.179 668 L HA -0.076 4.295 4.340 0.053 0.000 0.208 668 L C 2.832 179.803 176.870 0.169 0.000 1.096 668 L CA 1.187 56.129 54.840 0.171 0.000 0.779 668 L CB -0.287 41.845 42.059 0.121 0.000 0.922 668 L HN 0.488 nan 8.230 nan 0.000 0.443 669 S N 0.193 115.960 115.700 0.112 0.000 2.383 669 S HA -0.210 4.292 4.470 0.053 0.000 0.227 669 S C 2.043 176.737 174.600 0.158 0.000 1.026 669 S CA 1.521 59.779 58.200 0.098 0.000 0.981 669 S CB 0.026 63.248 63.200 0.036 0.000 0.818 669 S HN 0.205 nan 8.310 nan 0.000 0.472 670 K N 1.052 121.559 120.400 0.179 0.000 2.097 670 K HA 0.074 4.426 4.320 0.053 0.000 0.205 670 K C 1.904 178.699 176.600 0.324 0.000 1.050 670 K CA 1.123 57.553 56.287 0.240 0.000 0.938 670 K CB -0.857 31.793 32.500 0.249 0.000 0.718 670 K HN 0.369 nan 8.250 nan 0.000 0.442 671 L N 0.678 122.082 121.223 0.302 0.000 2.131 671 L HA -0.129 4.243 4.340 0.053 0.000 0.210 671 L C 2.248 179.279 176.870 0.268 0.000 1.092 671 L CA 1.860 56.870 54.840 0.283 0.000 0.759 671 L CB -0.723 41.498 42.059 0.270 0.000 0.903 671 L HN 0.457 nan 8.230 nan 0.000 0.435 672 H N -0.237 118.924 119.070 0.152 0.000 2.457 672 H HA -0.100 4.488 4.556 0.053 0.000 0.294 672 H C 1.842 177.194 175.328 0.039 0.000 1.064 672 H CA 1.594 57.702 56.048 0.100 0.000 1.330 672 H CB 0.405 30.206 29.762 0.064 0.000 1.395 672 H HN 0.541 nan 8.280 nan 0.000 0.541 673 E N -0.476 119.814 120.200 0.152 0.000 2.110 673 E HA -0.182 4.199 4.350 0.053 0.000 0.193 673 E C 1.641 178.079 176.600 -0.270 0.000 0.988 673 E CA 1.069 57.444 56.400 -0.041 0.000 0.804 673 E CB -0.041 29.606 29.700 -0.088 0.000 0.745 673 E HN 0.541 nan 8.360 nan 0.000 0.458 674 Y N -1.143 118.980 120.300 -0.296 0.000 2.475 674 Y HA 0.034 4.615 4.550 0.053 0.000 0.289 674 Y C 0.401 175.666 175.900 -1.059 0.000 1.121 674 Y CA 0.470 58.147 58.100 -0.704 0.000 1.257 674 Y CB 0.476 38.313 38.460 -1.037 0.000 1.026 674 Y HN -0.099 nan 8.280 nan 0.000 0.555 675 F N 0.532 120.358 119.950 -0.206 0.000 2.809 675 F HA 0.342 4.901 4.527 0.053 0.000 0.369 675 F C -2.022 173.526 175.800 -0.419 0.000 1.225 675 F CA -2.364 55.478 58.000 -0.265 0.000 1.201 675 F CB 1.167 40.011 39.000 -0.260 0.000 1.527 675 F HN -0.188 nan 8.300 nan 0.000 0.565 676 P HA -0.129 nan 4.420 nan 0.000 0.226 676 P C 0.760 177.847 177.300 -0.355 0.000 1.153 676 P CA 1.283 64.113 63.100 -0.450 0.000 0.777 676 P CB 0.395 32.013 31.700 -0.138 0.000 0.794 677 E N -0.783 119.312 120.200 -0.174 0.000 2.481 677 E HA 0.032 4.414 4.350 0.053 0.000 0.195 677 E C 1.054 177.613 176.600 -0.067 0.000 1.047 677 E CA -0.070 56.286 56.400 -0.074 0.000 0.867 677 E CB -0.160 29.523 29.700 -0.028 0.000 0.858 677 E HN 0.356 nan 8.360 nan 0.000 0.513 678 M N 2.150 121.668 119.600 -0.137 0.000 2.217 678 M HA -0.017 4.494 4.480 0.053 0.000 0.352 678 M C -0.054 176.287 176.300 0.068 0.000 1.376 678 M CA 0.312 55.579 55.300 -0.056 0.000 1.107 678 M CB 0.552 33.115 32.600 -0.061 0.000 1.723 678 M HN -0.158 nan 8.290 nan 0.000 0.461 679 Q N 5.371 125.203 119.800 0.054 0.000 2.257 679 Q HA 0.389 4.760 4.340 0.053 0.000 0.255 679 Q C -1.322 174.712 176.000 0.055 0.000 0.920 679 Q CA -0.528 55.320 55.803 0.074 0.000 0.927 679 Q CB 1.003 29.762 28.738 0.033 0.000 1.229 679 Q HN 0.803 nan 8.270 nan 0.000 0.433 680 I N 5.793 126.405 120.570 0.071 0.000 2.294 680 I HA -0.040 4.162 4.170 0.053 0.000 0.295 680 I C 0.887 177.017 176.117 0.023 0.000 1.098 680 I CA -0.237 61.091 61.300 0.047 0.000 1.277 680 I CB 0.667 38.700 38.000 0.055 0.000 1.434 680 I HN 0.717 nan 8.210 nan 0.000 0.498 681 L N 6.986 128.210 121.223 0.002 0.000 2.072 681 L HA 0.266 4.637 4.340 0.053 0.000 0.205 681 L C 0.824 177.703 176.870 0.014 0.000 1.079 681 L CA 1.202 56.041 54.840 -0.001 0.000 0.752 681 L CB -0.110 41.934 42.059 -0.024 0.000 0.906 681 L HN 0.668 nan 8.230 nan 0.000 0.436 682 A N -2.546 120.287 122.820 0.023 0.000 2.555 682 A HA 0.411 4.763 4.320 0.053 0.000 0.297 682 A C 0.283 177.905 177.584 0.063 0.000 1.060 682 A CA 0.119 52.181 52.037 0.043 0.000 0.710 682 A CB 0.368 19.401 19.000 0.054 0.000 1.282 682 A HN -0.133 nan 8.150 nan 0.000 0.399 683 V N 1.411 121.363 119.914 0.062 0.000 2.594 683 V HA 0.026 4.178 4.120 0.053 0.000 0.253 683 V C 1.029 177.190 176.094 0.112 0.000 1.069 683 V CA 2.676 65.022 62.300 0.076 0.000 1.082 683 V CB 0.192 32.044 31.823 0.048 0.000 0.680 683 V HN 1.186 nan 8.190 nan 0.000 0.469 684 S N -0.511 115.255 115.700 0.110 0.000 2.596 684 S HA 0.615 5.116 4.470 0.053 0.000 0.318 684 S C 0.444 175.136 174.600 0.154 0.000 1.097 684 S CA -0.030 58.255 58.200 0.142 0.000 1.080 684 S CB 1.255 64.525 63.200 0.117 0.000 0.991 684 S HN 0.466 nan 8.310 nan 0.000 0.471 685 G N 3.175 112.105 108.800 0.218 0.000 3.702 685 G HA2 0.212 4.204 3.960 0.053 0.000 0.288 685 G HA3 0.212 4.204 3.960 0.053 0.000 0.288 685 G C 0.363 175.454 174.900 0.317 0.000 1.193 685 G CA -0.633 44.633 45.100 0.276 0.000 0.952 685 G HN 0.822 nan 8.290 nan 0.000 0.544 686 N N -1.389 117.448 118.700 0.227 0.000 2.753 686 N HA -0.238 4.533 4.740 0.053 0.000 0.251 686 N C 0.322 175.961 175.510 0.216 0.000 1.097 686 N CA 0.792 53.949 53.050 0.178 0.000 0.786 686 N CB -1.513 37.050 38.487 0.128 0.000 1.137 686 N HN 0.533 nan 8.380 nan 0.000 0.566 687 Y N -0.417 119.954 120.300 0.119 0.000 2.468 687 Y HA 0.230 4.811 4.550 0.053 0.000 0.268 687 Y C 1.687 177.634 175.900 0.078 0.000 1.177 687 Y CA -0.153 57.997 58.100 0.084 0.000 1.265 687 Y CB 0.011 38.575 38.460 0.173 0.000 1.103 687 Y HN 0.360 nan 8.280 nan 0.000 0.522 688 C N -0.923 118.434 119.300 0.095 0.000 2.462 688 C HA -0.035 4.456 4.460 0.053 0.000 0.278 688 C C 1.195 176.157 174.990 -0.047 0.000 1.253 688 C CA 0.920 59.966 59.018 0.046 0.000 1.713 688 C CB -1.175 26.621 27.740 0.094 0.000 2.049 688 C HN 0.306 nan 8.230 nan 0.000 0.477 689 T N 0.985 115.513 114.554 -0.042 0.000 2.829 689 T HA 0.389 4.771 4.350 0.053 0.000 0.282 689 T C -0.987 173.730 174.700 0.028 0.000 0.990 689 T CA 0.127 62.232 62.100 0.008 0.000 1.028 689 T CB 1.351 70.216 68.868 -0.006 0.000 0.951 689 T HN 0.308 nan 8.240 nan 0.000 0.460 690 D N 1.996 122.424 120.400 0.047 0.000 2.303 690 D HA 0.304 4.976 4.640 0.053 0.000 0.236 690 D C 0.045 176.372 176.300 0.044 0.000 1.068 690 D CA -0.516 53.514 54.000 0.049 0.000 0.830 690 D CB 0.438 41.274 40.800 0.059 0.000 1.109 690 D HN 0.497 nan 8.370 nan 0.000 0.496 691 K N 0.905 121.329 120.400 0.040 0.000 3.209 691 K HA -0.237 4.115 4.320 0.053 0.000 0.289 691 K C -0.529 176.086 176.600 0.024 0.000 1.191 691 K CA 0.727 57.034 56.287 0.034 0.000 0.851 691 K CB -1.097 31.426 32.500 0.038 0.000 1.242 691 K HN 0.329 nan 8.250 nan 0.000 0.480 692 K N 0.141 120.553 120.400 0.020 0.000 2.435 692 K HA 0.383 4.734 4.320 0.053 0.000 0.251 692 K C -2.688 173.913 176.600 0.001 0.000 0.954 692 K CA -2.062 54.232 56.287 0.011 0.000 0.820 692 K CB 1.442 33.952 32.500 0.016 0.000 1.292 692 K HN -0.225 nan 8.250 nan 0.000 0.436 693 P HA 0.251 nan 4.420 nan 0.000 0.267 693 P C -1.398 175.891 177.300 -0.018 0.000 1.205 693 P CA -0.331 62.753 63.100 -0.026 0.000 0.765 693 P CB 0.973 32.645 31.700 -0.047 0.000 0.828 694 A N 2.325 125.139 122.820 -0.011 0.000 2.532 694 A HA 0.552 4.904 4.320 0.053 0.000 0.296 694 A C 0.785 178.381 177.584 0.021 0.000 1.058 694 A CA -0.117 51.916 52.037 -0.005 0.000 0.729 694 A CB 1.039 20.030 19.000 -0.015 0.000 1.285 694 A HN 0.385 nan 8.150 nan 0.000 0.396 695 A N 1.800 124.636 122.820 0.025 0.000 2.015 695 A HA -0.009 4.343 4.320 0.053 0.000 0.219 695 A C 1.732 179.369 177.584 0.088 0.000 1.163 695 A CA 1.726 53.815 52.037 0.087 0.000 0.646 695 A CB -0.516 18.527 19.000 0.072 0.000 0.806 695 A HN 1.244 nan 8.150 nan 0.000 0.448 696 I N -0.189 120.367 120.570 -0.023 0.000 2.361 696 I HA -0.249 3.953 4.170 0.053 0.000 0.251 696 I C 1.703 177.762 176.117 -0.097 0.000 1.133 696 I CA 1.406 62.627 61.300 -0.131 0.000 1.413 696 I CB -0.137 37.665 38.000 -0.330 0.000 1.073 696 I HN 0.272 nan 8.210 nan 0.000 0.424 697 N N 0.334 119.020 118.700 -0.024 0.000 2.270 697 N HA -0.233 4.538 4.740 0.053 0.000 0.181 697 N C 1.451 177.018 175.510 0.095 0.000 1.016 697 N CA 1.245 54.305 53.050 0.016 0.000 0.870 697 N CB -0.533 37.979 38.487 0.043 0.000 0.979 697 N HN 0.611 nan 8.380 nan 0.000 0.431 698 W N 1.224 122.496 121.300 -0.048 0.000 2.388 698 W HA 0.004 4.696 4.660 0.053 0.000 0.294 698 W C 1.282 177.785 176.519 -0.026 0.000 1.212 698 W CA 0.693 58.026 57.345 -0.020 0.000 1.271 698 W CB 0.021 29.484 29.460 0.005 0.000 1.126 698 W HN -0.015 nan 8.180 nan 0.000 0.535 699 I N 0.257 120.810 120.570 -0.028 0.000 2.628 699 I HA -0.144 4.058 4.170 0.053 0.000 0.255 699 I C 2.105 178.131 176.117 -0.151 0.000 1.119 699 I CA 0.878 62.102 61.300 -0.127 0.000 1.448 699 I CB -0.340 37.651 38.000 -0.014 0.000 1.133 699 I HN -0.254 nan 8.210 nan 0.000 0.438 700 E N 0.945 121.064 120.200 -0.135 0.000 2.415 700 E HA 0.226 4.608 4.350 0.053 0.000 0.197 700 E C 0.962 177.491 176.600 -0.118 0.000 1.007 700 E CA 0.593 56.910 56.400 -0.138 0.000 0.890 700 E CB 0.260 29.845 29.700 -0.193 0.000 0.891 700 E HN 0.370 nan 8.360 nan 0.000 0.496 701 G N 1.612 110.345 108.800 -0.112 0.000 2.758 701 G HA2 -0.236 3.756 3.960 0.053 0.000 0.686 701 G HA3 -0.236 3.756 3.960 0.053 0.000 0.686 701 G C -0.503 174.366 174.900 -0.051 0.000 1.389 701 G CA -0.139 44.913 45.100 -0.081 0.000 0.845 701 G HN 0.183 nan 8.290 nan 0.000 0.572 702 R N 0.371 120.859 120.500 -0.021 0.000 2.536 702 R HA 0.569 4.941 4.340 0.053 0.000 0.269 702 R C 0.950 177.260 176.300 0.016 0.000 1.113 702 R CA 0.722 56.821 56.100 -0.002 0.000 0.948 702 R CB 1.130 31.433 30.300 0.004 0.000 1.237 702 R HN 2.801 nan 8.270 nan 0.000 0.441 703 G N 3.487 112.300 108.800 0.022 0.000 2.561 703 G HA2 -0.294 3.697 3.960 0.053 0.000 0.289 703 G HA3 -0.294 3.697 3.960 0.053 0.000 0.289 703 G C -1.077 173.830 174.900 0.013 0.000 1.169 703 G CA 0.013 45.127 45.100 0.023 0.000 0.980 703 G HN 0.480 nan 8.290 nan 0.000 0.550 704 K N 1.270 121.678 120.400 0.013 0.000 2.211 704 K HA 0.551 4.902 4.320 0.053 0.000 0.275 704 K C -0.456 176.143 176.600 -0.003 0.000 1.024 704 K CA -0.265 56.023 56.287 0.003 0.000 0.887 704 K CB 1.642 34.143 32.500 0.002 0.000 1.084 704 K HN 0.400 nan 8.250 nan 0.000 0.463 705 S N 1.774 117.463 115.700 -0.018 0.000 2.499 705 S HA 0.448 4.949 4.470 0.053 0.000 0.279 705 S C -0.076 174.506 174.600 -0.029 0.000 1.219 705 S CA -0.761 57.418 58.200 -0.036 0.000 1.062 705 S CB 1.037 64.200 63.200 -0.062 0.000 0.978 705 S HN 0.307 nan 8.310 nan 0.000 0.489 706 V N 3.089 122.986 119.914 -0.028 0.000 2.925 706 V HA 0.664 4.815 4.120 0.053 0.000 0.311 706 V C -0.655 175.426 176.094 -0.021 0.000 1.104 706 V CA -0.748 61.541 62.300 -0.020 0.000 0.954 706 V CB 2.150 33.967 31.823 -0.012 0.000 1.022 706 V HN 0.603 nan 8.190 nan 0.000 0.427 707 V N 2.976 122.881 119.914 -0.015 0.000 2.789 707 V HA 0.781 4.933 4.120 0.053 0.000 0.311 707 V C -0.873 175.219 176.094 -0.003 0.000 1.073 707 V CA -0.189 62.106 62.300 -0.009 0.000 0.921 707 V CB 1.873 33.693 31.823 -0.005 0.000 1.009 707 V HN 1.146 nan 8.190 nan 0.000 0.426 708 C N 5.359 124.653 119.300 -0.009 0.000 2.971 708 C HA 0.989 5.480 4.460 0.053 0.000 0.310 708 C C -0.865 174.102 174.990 -0.039 0.000 1.285 708 C CA 0.053 59.062 59.018 -0.015 0.000 1.593 708 C CB 1.634 29.362 27.740 -0.021 0.000 2.076 708 C HN 1.125 nan 8.230 nan 0.000 0.472 709 E N 2.098 122.270 120.200 -0.046 0.000 2.416 709 E HA 0.738 5.119 4.350 0.053 0.000 0.280 709 E C -1.483 175.063 176.600 -0.090 0.000 1.055 709 E CA -0.790 55.539 56.400 -0.118 0.000 0.825 709 E CB 1.543 31.221 29.700 -0.036 0.000 1.312 709 E HN 1.273 nan 8.360 nan 0.000 0.452 710 A N 0.808 123.529 122.820 -0.164 0.000 2.594 710 A HA 0.523 4.874 4.320 0.053 0.000 0.296 710 A C -1.665 175.883 177.584 -0.059 0.000 1.056 710 A CA -0.678 51.319 52.037 -0.067 0.000 0.693 710 A CB 1.791 20.760 19.000 -0.052 0.000 1.278 710 A HN 0.365 nan 8.150 nan 0.000 0.408 711 V N 3.397 123.333 119.914 0.036 0.000 2.370 711 V HA 0.425 4.577 4.120 0.053 0.000 0.283 711 V C -0.551 175.566 176.094 0.038 0.000 1.023 711 V CA -0.487 61.856 62.300 0.072 0.000 0.857 711 V CB 1.285 33.177 31.823 0.116 0.000 0.985 711 V HN 0.639 nan 8.190 nan 0.000 0.443 712 I N 7.072 127.660 120.570 0.030 0.000 2.328 712 I HA 0.400 4.602 4.170 0.053 0.000 0.287 712 I C -2.340 173.794 176.117 0.029 0.000 1.012 712 I CA -2.975 58.338 61.300 0.022 0.000 1.195 712 I CB 1.135 39.142 38.000 0.012 0.000 1.350 712 I HN 0.344 nan 8.210 nan 0.000 0.464 713 P HA 0.041 nan 4.420 nan 0.000 0.266 713 P C 0.787 178.101 177.300 0.023 0.000 1.193 713 P CA 0.083 63.198 63.100 0.025 0.000 0.770 713 P CB 0.854 32.566 31.700 0.020 0.000 0.836 714 A N 3.597 126.431 122.820 0.023 0.000 1.948 714 A HA -0.255 4.096 4.320 0.053 0.000 0.220 714 A C 2.085 179.680 177.584 0.018 0.000 1.177 714 A CA 1.823 53.873 52.037 0.022 0.000 0.636 714 A CB -1.062 17.951 19.000 0.020 0.000 0.815 714 A HN 0.587 nan 8.150 nan 0.000 0.449 715 K N -0.405 120.004 120.400 0.016 0.000 2.057 715 K HA -0.068 4.284 4.320 0.053 0.000 0.206 715 K C 1.754 178.361 176.600 0.012 0.000 1.050 715 K CA 1.495 57.789 56.287 0.013 0.000 0.935 715 K CB -0.200 32.306 32.500 0.011 0.000 0.715 715 K HN 0.261 nan 8.250 nan 0.000 0.439 716 V N 0.788 120.710 119.914 0.012 0.000 2.515 716 V HA -0.186 3.966 4.120 0.053 0.000 0.250 716 V C 2.226 178.327 176.094 0.011 0.000 1.058 716 V CA 1.210 63.516 62.300 0.011 0.000 1.064 716 V CB 0.021 31.851 31.823 0.011 0.000 0.675 716 V HN 0.140 nan 8.190 nan 0.000 0.461 717 V N -0.216 119.707 119.914 0.015 0.000 2.427 717 V HA -0.223 3.929 4.120 0.053 0.000 0.248 717 V C 2.562 178.667 176.094 0.019 0.000 1.051 717 V CA 1.917 64.228 62.300 0.018 0.000 1.048 717 V CB -0.726 31.110 31.823 0.023 0.000 0.666 717 V HN 0.460 nan 8.190 nan 0.000 0.456 718 R N -0.328 120.183 120.500 0.018 0.000 2.062 718 R HA -0.078 4.294 4.340 0.053 0.000 0.229 718 R C 2.288 178.595 176.300 0.012 0.000 1.128 718 R CA 1.477 57.588 56.100 0.019 0.000 0.960 718 R CB -0.110 30.200 30.300 0.018 0.000 0.855 718 R HN 0.594 nan 8.270 nan 0.000 0.432 719 E N -0.404 119.800 120.200 0.006 0.000 2.216 719 E HA -0.038 4.344 4.350 0.053 0.000 0.192 719 E C 1.860 178.454 176.600 -0.010 0.000 0.973 719 E CA 0.656 57.055 56.400 -0.002 0.000 0.851 719 E CB 0.494 30.195 29.700 0.000 0.000 0.804 719 E HN 0.087 nan 8.360 nan 0.000 0.477 720 V N 0.920 120.830 119.914 -0.007 0.000 2.436 720 V HA -0.077 4.075 4.120 0.053 0.000 0.240 720 V C 2.038 178.120 176.094 -0.020 0.000 1.040 720 V CA 0.936 63.228 62.300 -0.013 0.000 1.052 720 V CB -0.130 31.691 31.823 -0.004 0.000 0.707 720 V HN 0.169 nan 8.190 nan 0.000 0.469 721 L N -0.150 121.068 121.223 -0.007 0.000 2.509 721 L HA 0.160 4.532 4.340 0.053 0.000 0.222 721 L C 0.670 177.542 176.870 0.003 0.000 1.123 721 L CA 0.161 55.000 54.840 -0.002 0.000 0.856 721 L CB -0.085 41.983 42.059 0.015 0.000 0.985 721 L HN 0.275 nan 8.230 nan 0.000 0.456 722 K N 0.427 120.828 120.400 0.001 0.000 3.125 722 K HA -0.179 4.173 4.320 0.053 0.000 0.268 722 K C 0.088 176.748 176.600 0.100 0.000 1.078 722 K CA 0.938 57.241 56.287 0.026 0.000 0.775 722 K CB -2.460 29.994 32.500 -0.076 0.000 1.253 722 K HN 0.430 nan 8.250 nan 0.000 0.486 723 T N -1.466 113.128 114.554 0.067 0.000 2.626 723 T HA 0.571 4.952 4.350 0.053 0.000 0.299 723 T C -1.061 173.664 174.700 0.041 0.000 1.181 723 T CA 0.273 62.411 62.100 0.064 0.000 1.053 723 T CB 1.712 70.620 68.868 0.066 0.000 1.566 723 T HN 0.288 nan 8.240 nan 0.000 0.486 724 T N -1.143 113.432 114.554 0.035 0.000 2.942 724 T HA 0.483 4.865 4.350 0.053 0.000 0.289 724 T C 1.121 175.838 174.700 0.028 0.000 1.044 724 T CA -0.236 61.881 62.100 0.028 0.000 1.023 724 T CB 1.030 69.913 68.868 0.024 0.000 1.123 724 T HN 0.459 nan 8.240 nan 0.000 0.512 725 T N 0.277 114.848 114.554 0.028 0.000 2.788 725 T HA -0.082 4.300 4.350 0.053 0.000 0.268 725 T C 1.662 176.381 174.700 0.030 0.000 1.044 725 T CA 1.641 63.760 62.100 0.031 0.000 1.139 725 T CB -0.354 68.535 68.868 0.034 0.000 0.867 725 T HN 0.817 nan 8.240 nan 0.000 0.454 726 E N 0.666 120.881 120.200 0.026 0.000 2.077 726 E HA -0.113 4.268 4.350 0.053 0.000 0.193 726 E C 2.366 178.979 176.600 0.022 0.000 0.989 726 E CA 0.973 57.387 56.400 0.023 0.000 0.800 726 E CB -0.147 29.564 29.700 0.019 0.000 0.746 726 E HN 0.483 nan 8.360 nan 0.000 0.452 727 A N 0.805 123.638 122.820 0.021 0.000 1.930 727 A HA -0.145 4.207 4.320 0.053 0.000 0.217 727 A C 2.150 179.747 177.584 0.022 0.000 1.175 727 A CA 1.181 53.229 52.037 0.019 0.000 0.627 727 A CB -0.301 18.710 19.000 0.018 0.000 0.815 727 A HN 0.245 nan 8.150 nan 0.000 0.443 728 M N -0.565 119.052 119.600 0.027 0.000 2.132 728 M HA -0.048 4.464 4.480 0.053 0.000 0.263 728 M C 2.145 178.464 176.300 0.031 0.000 1.065 728 M CA 1.384 56.702 55.300 0.029 0.000 1.122 728 M CB -1.035 31.583 32.600 0.030 0.000 1.365 728 M HN 0.411 nan 8.290 nan 0.000 0.411 729 I N -0.250 120.340 120.570 0.033 0.000 2.315 729 I HA -0.258 3.944 4.170 0.053 0.000 0.248 729 I C 2.501 178.637 176.117 0.031 0.000 1.117 729 I CA 1.077 62.399 61.300 0.036 0.000 1.404 729 I CB -0.378 37.645 38.000 0.039 0.000 1.071 729 I HN 0.389 nan 8.210 nan 0.000 0.419 730 E N 0.788 121.004 120.200 0.026 0.000 2.072 730 E HA -0.179 4.202 4.350 0.053 0.000 0.191 730 E C 2.285 178.899 176.600 0.022 0.000 0.985 730 E CA 1.342 57.755 56.400 0.021 0.000 0.801 730 E CB 0.225 29.934 29.700 0.016 0.000 0.750 730 E HN 0.281 nan 8.360 nan 0.000 0.452 731 V N 1.197 121.124 119.914 0.022 0.000 2.379 731 V HA -0.192 3.960 4.120 0.053 0.000 0.245 731 V C 2.176 178.287 176.094 0.030 0.000 1.044 731 V CA 1.859 64.172 62.300 0.022 0.000 1.036 731 V CB -0.711 31.124 31.823 0.020 0.000 0.664 731 V HN 0.310 nan 8.190 nan 0.000 0.453 732 N N 0.228 118.948 118.700 0.035 0.000 2.166 732 N HA -0.114 4.658 4.740 0.053 0.000 0.186 732 N C 1.623 177.162 175.510 0.049 0.000 1.019 732 N CA 1.399 54.475 53.050 0.044 0.000 0.856 732 N CB -0.182 38.332 38.487 0.044 0.000 0.993 732 N HN 0.473 nan 8.380 nan 0.000 0.426 733 I N 0.235 120.830 120.570 0.041 0.000 2.163 733 I HA -0.208 3.994 4.170 0.053 0.000 0.240 733 I C 1.487 177.628 176.117 0.040 0.000 1.081 733 I CA 0.977 62.300 61.300 0.039 0.000 1.353 733 I CB -0.235 37.784 38.000 0.031 0.000 1.054 733 I HN 0.251 nan 8.210 nan 0.000 0.407 734 N N 0.266 118.985 118.700 0.033 0.000 2.412 734 N HA -0.085 4.686 4.740 0.053 0.000 0.184 734 N C 1.577 177.104 175.510 0.028 0.000 1.101 734 N CA 0.533 53.600 53.050 0.028 0.000 0.881 734 N CB 0.455 38.954 38.487 0.019 0.000 0.969 734 N HN 0.447 nan 8.380 nan 0.000 0.459 735 K N 0.865 121.285 120.400 0.033 0.000 2.267 735 K HA 0.122 4.473 4.320 0.053 0.000 0.213 735 K C 1.113 177.740 176.600 0.044 0.000 1.060 735 K CA 0.156 56.460 56.287 0.029 0.000 0.935 735 K CB 0.232 32.746 32.500 0.023 0.000 1.096 735 K HN -0.162 nan 8.250 nan 0.000 0.468 736 N N 0.986 119.724 118.700 0.063 0.000 2.331 736 N HA -0.020 4.751 4.740 0.053 0.000 0.180 736 N C 1.702 177.324 175.510 0.186 0.000 1.019 736 N CA 0.883 53.992 53.050 0.098 0.000 0.881 736 N CB 0.148 38.694 38.487 0.098 0.000 0.972 736 N HN 0.243 nan 8.380 nan 0.000 0.435 737 L N -1.026 120.287 121.223 0.149 0.000 2.356 737 L HA 0.150 4.521 4.340 0.053 0.000 0.193 737 L C 1.965 178.927 176.870 0.153 0.000 1.087 737 L CA 0.301 55.243 54.840 0.169 0.000 0.817 737 L CB -0.470 41.629 42.059 0.067 0.000 1.035 737 L HN -0.150 nan 8.230 nan 0.000 0.482 738 V N 0.524 120.490 119.914 0.086 0.000 2.379 738 V HA -0.075 4.077 4.120 0.053 0.000 0.245 738 V C 2.595 178.721 176.094 0.054 0.000 1.044 738 V CA 1.874 64.212 62.300 0.063 0.000 1.036 738 V CB -1.148 30.698 31.823 0.038 0.000 0.664 738 V HN 0.543 nan 8.190 nan 0.000 0.453 739 G N -0.225 108.601 108.800 0.043 0.000 2.421 739 G HA2 -0.231 3.760 3.960 0.053 0.000 0.216 739 G HA3 -0.231 3.760 3.960 0.053 0.000 0.216 739 G C 1.835 176.733 174.900 -0.003 0.000 1.171 739 G CA 1.214 46.324 45.100 0.016 0.000 0.775 739 G HN 0.504 nan 8.290 nan 0.000 0.543 740 S N 0.990 116.688 115.700 -0.002 0.000 2.402 740 S HA 0.045 4.547 4.470 0.053 0.000 0.229 740 S C 2.729 177.292 174.600 -0.062 0.000 1.021 740 S CA 1.054 59.190 58.200 -0.106 0.000 0.974 740 S CB -0.264 62.780 63.200 -0.259 0.000 0.800 740 S HN 0.588 nan 8.310 nan 0.000 0.484 741 A N 1.759 124.632 122.820 0.087 0.000 1.902 741 A HA -0.054 4.298 4.320 0.053 0.000 0.217 741 A C 2.047 179.651 177.584 0.032 0.000 1.181 741 A CA 1.304 53.406 52.037 0.108 0.000 0.623 741 A CB -0.455 18.622 19.000 0.130 0.000 0.818 741 A HN 0.360 nan 8.150 nan 0.000 0.443 742 M N -0.406 119.203 119.600 0.016 0.000 2.229 742 M HA 0.023 4.535 4.480 0.053 0.000 0.264 742 M C 2.231 178.520 176.300 -0.019 0.000 1.063 742 M CA 1.235 56.535 55.300 -0.000 0.000 1.114 742 M CB -1.482 31.117 32.600 0.000 0.000 1.387 742 M HN 0.459 nan 8.290 nan 0.000 0.420 743 A N -0.450 122.347 122.820 -0.038 0.000 2.208 743 A HA 0.395 4.747 4.320 0.053 0.000 0.209 743 A C 1.494 179.036 177.584 -0.071 0.000 1.161 743 A CA 0.828 52.831 52.037 -0.058 0.000 0.782 743 A CB -0.808 18.145 19.000 -0.078 0.000 0.816 743 A HN 0.634 nan 8.150 nan 0.000 0.477 744 G N -0.202 108.559 108.800 -0.065 0.000 2.289 744 G HA2 -0.142 3.850 3.960 0.053 0.000 0.280 744 G HA3 -0.142 3.850 3.960 0.053 0.000 0.280 744 G C 0.126 174.954 174.900 -0.120 0.000 1.089 744 G CA 0.522 45.583 45.100 -0.066 0.000 0.939 744 G HN 1.147 nan 8.290 nan 0.000 0.499 745 S N -0.396 115.186 115.700 -0.196 0.000 2.508 745 S HA 0.756 5.258 4.470 0.053 0.000 0.284 745 S C 0.400 174.766 174.600 -0.391 0.000 1.192 745 S CA -0.905 57.088 58.200 -0.346 0.000 1.070 745 S CB 0.495 63.376 63.200 -0.532 0.000 1.004 745 S HN 0.431 nan 8.310 nan 0.000 0.493 746 I N 4.352 124.694 120.570 -0.379 0.000 2.382 746 I HA 0.400 4.602 4.170 0.053 0.000 0.285 746 I C 1.311 177.025 176.117 -0.672 0.000 1.007 746 I CA 0.155 61.204 61.300 -0.418 0.000 1.142 746 I CB 0.221 38.082 38.000 -0.233 0.000 1.289 746 I HN 1.052 nan 8.210 nan 0.000 0.453 747 G N 4.891 113.002 108.800 -1.148 0.000 2.176 747 G HA2 -0.217 3.775 3.960 0.053 0.000 0.253 747 G HA3 -0.217 3.775 3.960 0.053 0.000 0.253 747 G C 0.825 175.256 174.900 -0.782 0.000 0.979 747 G CA 0.057 44.283 45.100 -1.457 0.000 0.641 747 G HN 0.914 nan 8.290 nan 0.000 0.530 748 G N -0.214 108.101 108.800 -0.809 0.000 3.949 748 G HA2 0.477 4.469 3.960 0.053 0.000 0.295 748 G HA3 0.477 4.469 3.960 0.053 0.000 0.295 748 G C 0.146 174.724 174.900 -0.536 0.000 1.286 748 G CA -0.428 44.349 45.100 -0.538 0.000 1.171 748 G HN 0.424 nan 8.290 nan 0.000 0.586 749 Y N 1.583 121.788 120.300 -0.158 0.000 2.903 749 Y HA 0.247 4.829 4.550 0.053 0.000 0.387 749 Y C 0.713 176.607 175.900 -0.009 0.000 1.189 749 Y CA -0.857 57.206 58.100 -0.061 0.000 1.856 749 Y CB -0.409 38.040 38.460 -0.018 0.000 1.917 749 Y HN 0.541 nan 8.280 nan 0.000 0.448 750 N N -1.927 116.799 118.700 0.043 0.000 2.934 750 N HA 0.655 5.426 4.740 0.053 0.000 0.253 750 N C 0.124 175.653 175.510 0.032 0.000 1.466 750 N CA -0.533 52.545 53.050 0.047 0.000 0.858 750 N CB 0.771 39.276 38.487 0.030 0.000 1.459 750 N HN -0.043 nan 8.380 nan 0.000 0.532 751 A N -0.194 122.667 122.820 0.068 0.000 1.850 751 A HA 0.055 4.406 4.320 0.053 0.000 0.212 751 A C 0.794 178.478 177.584 0.168 0.000 1.208 751 A CA 1.809 53.913 52.037 0.112 0.000 0.609 751 A CB -1.017 18.086 19.000 0.172 0.000 0.860 751 A HN 1.024 nan 8.150 nan 0.000 0.448 752 H N -4.874 114.181 119.070 -0.024 0.000 3.407 752 H HA 0.651 5.239 4.556 0.052 0.000 0.222 752 H C 0.669 175.976 175.328 -0.035 0.000 1.357 752 H CA 0.205 56.233 56.048 -0.032 0.000 1.145 752 H CB -0.289 29.458 29.762 -0.026 0.000 2.622 752 H HN 0.253 nan 8.280 nan 0.000 0.556 753 A N 1.256 123.959 122.820 -0.194 0.000 1.948 753 A HA -0.166 4.185 4.320 0.053 0.000 0.220 753 A C 2.585 180.059 177.584 -0.184 0.000 1.177 753 A CA 2.171 54.083 52.037 -0.207 0.000 0.636 753 A CB -1.024 17.911 19.000 -0.108 0.000 0.815 753 A HN 0.799 nan 8.150 nan 0.000 0.449 754 A N -0.064 122.680 122.820 -0.126 0.000 1.940 754 A HA -0.228 4.124 4.320 0.053 0.000 0.219 754 A C 1.950 179.474 177.584 -0.101 0.000 1.176 754 A CA 1.893 53.860 52.037 -0.117 0.000 0.631 754 A CB -0.646 18.307 19.000 -0.079 0.000 0.814 754 A HN 0.558 nan 8.150 nan 0.000 0.446 755 N N -0.117 118.550 118.700 -0.054 0.000 2.069 755 N HA -0.138 4.634 4.740 0.053 0.000 0.191 755 N C 1.469 176.952 175.510 -0.045 0.000 1.031 755 N CA 1.679 54.734 53.050 0.007 0.000 0.852 755 N CB -0.413 38.198 38.487 0.207 0.000 1.018 755 N HN 0.433 nan 8.380 nan 0.000 0.423 756 I N 0.193 120.689 120.570 -0.123 0.000 2.286 756 I HA -0.132 4.069 4.170 0.053 0.000 0.245 756 I C 2.213 178.268 176.117 -0.104 0.000 1.104 756 I CA 0.490 61.729 61.300 -0.103 0.000 1.397 756 I CB -0.533 37.380 38.000 -0.145 0.000 1.072 756 I HN -0.123 nan 8.210 nan 0.000 0.417 757 V N 0.215 120.022 119.914 -0.178 0.000 2.287 757 V HA -0.334 3.818 4.120 0.053 0.000 0.248 757 V C 2.453 178.335 176.094 -0.354 0.000 1.053 757 V CA 2.536 64.646 62.300 -0.317 0.000 1.027 757 V CB -1.137 30.421 31.823 -0.441 0.000 0.646 757 V HN 0.458 nan 8.190 nan 0.000 0.447 758 T N 0.107 114.524 114.554 -0.229 0.000 2.821 758 T HA -0.112 4.270 4.350 0.053 0.000 0.267 758 T C 2.037 176.739 174.700 0.003 0.000 1.046 758 T CA 1.479 63.510 62.100 -0.115 0.000 1.139 758 T CB -0.386 68.438 68.868 -0.072 0.000 0.871 758 T HN 0.575 nan 8.240 nan 0.000 0.454 759 A N 1.264 124.085 122.820 0.000 0.000 1.877 759 A HA -0.005 4.346 4.320 0.053 0.000 0.216 759 A C 2.262 179.886 177.584 0.066 0.000 1.186 759 A CA 1.225 53.282 52.037 0.033 0.000 0.620 759 A CB -0.747 18.266 19.000 0.022 0.000 0.822 759 A HN 0.516 nan 8.150 nan 0.000 0.443 760 I N -2.008 118.613 120.570 0.084 0.000 2.315 760 I HA -0.229 3.973 4.170 0.053 0.000 0.248 760 I C 2.346 178.581 176.117 0.198 0.000 1.117 760 I CA 1.073 62.445 61.300 0.121 0.000 1.404 760 I CB -0.374 37.700 38.000 0.123 0.000 1.071 760 I HN 0.322 nan 8.210 nan 0.000 0.419 761 Y N 0.835 121.126 120.300 -0.015 0.000 2.145 761 Y HA -0.178 4.403 4.550 0.052 0.000 0.286 761 Y C 2.429 178.327 175.900 -0.004 0.000 1.145 761 Y CA 1.169 59.262 58.100 -0.011 0.000 1.148 761 Y CB -0.605 37.849 38.460 -0.009 0.000 0.981 761 Y HN 0.076 nan 8.280 nan 0.000 0.507 762 I N -0.833 119.835 120.570 0.163 0.000 2.315 762 I HA -0.277 3.925 4.170 0.053 0.000 0.248 762 I C 2.470 178.621 176.117 0.056 0.000 1.117 762 I CA 1.128 62.482 61.300 0.089 0.000 1.404 762 I CB -0.521 37.523 38.000 0.073 0.000 1.071 762 I HN 0.124 nan 8.210 nan 0.000 0.419 763 A N -0.604 122.249 122.820 0.055 0.000 1.968 763 A HA -0.160 4.191 4.320 0.053 0.000 0.217 763 A C 2.001 179.593 177.584 0.015 0.000 1.169 763 A CA 1.229 53.286 52.037 0.034 0.000 0.638 763 A CB -0.722 18.299 19.000 0.035 0.000 0.812 763 A HN 0.558 nan 8.150 nan 0.000 0.446 764 C N -0.846 118.457 119.300 0.004 0.000 2.778 764 C HA 0.519 5.011 4.460 0.053 0.000 0.294 764 C C 1.714 176.669 174.990 -0.059 0.000 1.331 764 C CA -0.168 58.831 59.018 -0.032 0.000 1.741 764 C CB -1.059 26.651 27.740 -0.050 0.000 2.106 764 C HN 1.027 nan 8.230 nan 0.000 0.603 765 G N 1.352 110.130 108.800 -0.037 0.000 2.160 765 G HA2 -0.190 3.801 3.960 0.053 0.000 0.251 765 G HA3 -0.190 3.801 3.960 0.053 0.000 0.251 765 G C 0.015 174.870 174.900 -0.076 0.000 1.008 765 G CA 0.078 45.154 45.100 -0.040 0.000 0.724 765 G HN 0.525 nan 8.290 nan 0.000 0.514 766 Q N 0.134 119.859 119.800 -0.126 0.000 2.318 766 Q HA 0.324 4.695 4.340 0.053 0.000 0.222 766 Q C 0.000 175.957 176.000 -0.072 0.000 1.003 766 Q CA -0.562 55.108 55.803 -0.222 0.000 0.936 766 Q CB 0.577 28.924 28.738 -0.651 0.000 1.204 766 Q HN 0.313 nan 8.270 nan 0.000 0.524 767 D N 0.350 120.719 120.400 -0.052 0.000 2.359 767 D HA 0.184 4.856 4.640 0.053 0.000 0.250 767 D C 0.370 176.769 176.300 0.165 0.000 1.264 767 D CA -0.015 54.013 54.000 0.047 0.000 0.911 767 D CB 0.723 41.545 40.800 0.037 0.000 1.056 767 D HN 0.533 nan 8.370 nan 0.000 0.499 768 A N 3.809 126.724 122.820 0.160 0.000 2.067 768 A HA -0.046 4.306 4.320 0.053 0.000 0.219 768 A C 2.096 179.751 177.584 0.117 0.000 1.158 768 A CA 1.424 53.574 52.037 0.188 0.000 0.661 768 A CB -0.180 18.891 19.000 0.119 0.000 0.801 768 A HN 0.608 nan 8.150 nan 0.000 0.452 769 A N -0.486 122.389 122.820 0.090 0.000 2.019 769 A HA -0.192 4.159 4.320 0.053 0.000 0.219 769 A C 1.939 179.562 177.584 0.065 0.000 1.164 769 A CA 1.423 53.496 52.037 0.060 0.000 0.644 769 A CB -0.455 18.576 19.000 0.050 0.000 0.805 769 A HN 0.657 nan 8.150 nan 0.000 0.449 770 Q N -0.611 119.256 119.800 0.111 0.000 2.515 770 Q HA -0.104 4.268 4.340 0.053 0.000 0.212 770 Q C 1.479 177.528 176.000 0.081 0.000 0.970 770 Q CA 0.525 56.401 55.803 0.121 0.000 0.941 770 Q CB -0.269 28.576 28.738 0.178 0.000 0.998 770 Q HN 0.743 nan 8.270 nan 0.000 0.518 771 N N 0.546 119.249 118.700 0.005 0.000 2.192 771 N HA -0.169 4.602 4.740 0.053 0.000 0.188 771 N C 1.417 176.881 175.510 -0.077 0.000 1.013 771 N CA 1.016 53.986 53.050 -0.132 0.000 0.863 771 N CB -0.042 38.362 38.487 -0.138 0.000 0.990 771 N HN 0.022 nan 8.380 nan 0.000 0.430 772 V N -0.311 119.585 119.914 -0.029 0.000 2.231 772 V HA -0.230 3.922 4.120 0.053 0.000 0.250 772 V C 2.276 178.358 176.094 -0.021 0.000 1.058 772 V CA 2.260 64.545 62.300 -0.025 0.000 1.022 772 V CB -1.245 30.574 31.823 -0.007 0.000 0.640 772 V HN 0.579 nan 8.190 nan 0.000 0.445 773 G N -1.776 107.027 108.800 0.005 0.000 2.492 773 G HA2 -0.099 3.892 3.960 0.053 0.000 0.214 773 G HA3 -0.099 3.892 3.960 0.053 0.000 0.214 773 G C 1.721 176.643 174.900 0.036 0.000 1.147 773 G CA 0.752 45.868 45.100 0.027 0.000 0.809 773 G HN 0.492 nan 8.290 nan 0.000 0.533 774 S N 1.212 116.923 115.700 0.019 0.000 2.447 774 S HA -0.063 4.439 4.470 0.053 0.000 0.233 774 S C 2.462 177.037 174.600 -0.042 0.000 1.006 774 S CA 1.155 59.361 58.200 0.011 0.000 0.957 774 S CB -0.048 63.159 63.200 0.012 0.000 0.773 774 S HN 0.321 nan 8.310 nan 0.000 0.507 775 S N 1.771 117.427 115.700 -0.073 0.000 2.522 775 S HA 0.106 4.607 4.470 0.053 0.000 0.227 775 S C 0.440 175.032 174.600 -0.014 0.000 0.986 775 S CA -0.155 57.998 58.200 -0.079 0.000 0.929 775 S CB -0.253 62.884 63.200 -0.106 0.000 0.769 775 S HN 0.442 nan 8.310 nan 0.000 0.529 776 N N 1.823 120.550 118.700 0.044 0.000 2.294 776 N HA 0.054 4.826 4.740 0.053 0.000 0.263 776 N C -0.538 175.124 175.510 0.254 0.000 1.281 776 N CA 0.415 53.555 53.050 0.150 0.000 0.846 776 N CB 0.165 38.846 38.487 0.322 0.000 1.061 776 N HN 0.291 nan 8.380 nan 0.000 0.478 777 C N 3.750 123.215 119.300 0.274 0.000 3.113 777 C HA 0.574 5.065 4.460 0.053 0.000 0.376 777 C C -0.915 174.275 174.990 0.334 0.000 1.077 777 C CA -1.000 58.180 59.018 0.271 0.000 1.253 777 C CB 0.427 28.228 27.740 0.102 0.000 1.637 777 C HN 0.759 nan 8.230 nan 0.000 0.535 778 I N 4.855 125.654 120.570 0.381 0.000 2.418 778 I HA 0.559 4.760 4.170 0.053 0.000 0.287 778 I C -0.224 175.995 176.117 0.170 0.000 1.008 778 I CA 0.337 61.834 61.300 0.328 0.000 1.104 778 I CB 1.845 40.084 38.000 0.397 0.000 1.264 778 I HN 0.745 nan 8.210 nan 0.000 0.438 779 T N 8.239 122.872 114.554 0.132 0.000 2.758 779 T HA 0.553 4.935 4.350 0.053 0.000 0.285 779 T C -0.344 174.395 174.700 0.066 0.000 0.981 779 T CA -0.342 61.802 62.100 0.072 0.000 0.965 779 T CB 0.811 69.712 68.868 0.056 0.000 0.927 779 T HN 0.358 nan 8.240 nan 0.000 0.448 780 L N 3.711 124.961 121.223 0.044 0.000 2.342 780 L HA 0.712 5.083 4.340 0.053 0.000 0.271 780 L C -0.334 176.564 176.870 0.047 0.000 1.008 780 L CA -0.871 54.005 54.840 0.060 0.000 0.818 780 L CB 1.922 44.034 42.059 0.090 0.000 1.296 780 L HN 0.424 nan 8.230 nan 0.000 0.427 781 M N 2.135 121.781 119.600 0.077 0.000 2.324 781 M HA 0.458 4.969 4.480 0.053 0.000 0.288 781 M C -1.324 175.052 176.300 0.127 0.000 1.097 781 M CA -0.412 54.939 55.300 0.085 0.000 0.928 781 M CB 3.049 35.677 32.600 0.048 0.000 1.648 781 M HN 0.554 nan 8.290 nan 0.000 0.460 782 E N 0.888 121.201 120.200 0.188 0.000 2.416 782 E HA 0.743 5.125 4.350 0.053 0.000 0.273 782 E C -1.062 175.612 176.600 0.125 0.000 0.935 782 E CA -0.966 55.521 56.400 0.145 0.000 0.784 782 E CB 2.423 32.208 29.700 0.141 0.000 1.301 782 E HN 0.738 nan 8.360 nan 0.000 0.454 783 A N 1.067 123.931 122.820 0.072 0.000 2.386 783 A HA 0.545 4.896 4.320 0.053 0.000 0.248 783 A C -0.147 177.467 177.584 0.050 0.000 1.082 783 A CA 0.112 52.182 52.037 0.056 0.000 0.789 783 A CB 0.937 19.956 19.000 0.033 0.000 1.025 783 A HN 0.314 nan 8.150 nan 0.000 0.490 784 S N -0.738 114.992 115.700 0.050 0.000 2.596 784 S HA 0.755 5.256 4.470 0.053 0.000 0.270 784 S C -0.117 174.500 174.600 0.029 0.000 1.155 784 S CA 0.778 59.001 58.200 0.038 0.000 0.827 784 S CB 1.138 64.390 63.200 0.087 0.000 1.130 784 S HN 2.800 nan 8.310 nan 0.000 0.467 785 G N 2.640 111.450 108.800 0.016 0.000 2.698 785 G HA2 -0.109 3.882 3.960 0.053 0.000 0.225 785 G HA3 -0.109 3.882 3.960 0.053 0.000 0.225 785 G C -2.124 172.780 174.900 0.007 0.000 1.345 785 G CA -0.070 45.039 45.100 0.014 0.000 0.871 785 G HN 0.613 nan 8.290 nan 0.000 0.540 786 P HA 0.048 nan 4.420 nan 0.000 0.220 786 P C 1.445 178.748 177.300 0.005 0.000 1.152 786 P CA 2.234 65.336 63.100 0.004 0.000 0.812 786 P CB -0.094 31.608 31.700 0.005 0.000 0.792 787 T N -2.051 112.508 114.554 0.008 0.000 3.086 787 T HA 0.088 4.469 4.350 0.053 0.000 0.250 787 T C 0.736 175.443 174.700 0.011 0.000 1.074 787 T CA -0.287 61.819 62.100 0.009 0.000 0.988 787 T CB -0.696 68.178 68.868 0.010 0.000 0.988 787 T HN 0.055 nan 8.240 nan 0.000 0.530 788 N N 1.287 119.994 118.700 0.012 0.000 2.725 788 N HA -0.179 4.593 4.740 0.053 0.000 0.249 788 N C 0.351 175.874 175.510 0.021 0.000 1.103 788 N CA 0.856 53.915 53.050 0.016 0.000 0.707 788 N CB -0.805 37.688 38.487 0.011 0.000 1.043 788 N HN 0.651 nan 8.380 nan 0.000 0.553 789 E N -0.614 119.599 120.200 0.023 0.000 2.490 789 E HA 0.052 4.433 4.350 0.053 0.000 0.209 789 E C -0.400 176.219 176.600 0.031 0.000 0.971 789 E CA -0.191 56.224 56.400 0.025 0.000 0.988 789 E CB 0.425 30.137 29.700 0.020 0.000 1.029 789 E HN 0.280 nan 8.360 nan 0.000 0.496 790 D N 0.794 121.216 120.400 0.037 0.000 2.313 790 D HA 0.124 4.796 4.640 0.053 0.000 0.247 790 D C -0.449 175.889 176.300 0.064 0.000 1.094 790 D CA -0.303 53.724 54.000 0.046 0.000 0.925 790 D CB 1.623 42.453 40.800 0.049 0.000 1.188 790 D HN -0.041 nan 8.370 nan 0.000 0.430 791 L N 2.872 124.134 121.223 0.065 0.000 2.277 791 L HA 0.220 4.592 4.340 0.053 0.000 0.284 791 L C -1.265 175.662 176.870 0.096 0.000 1.028 791 L CA -0.793 54.090 54.840 0.072 0.000 0.835 791 L CB 0.318 42.401 42.059 0.040 0.000 1.215 791 L HN 0.228 nan 8.230 nan 0.000 0.425 792 Y N 5.931 126.239 120.300 0.014 0.000 2.335 792 Y HA 0.517 5.099 4.550 0.053 0.000 0.331 792 Y C -0.548 175.362 175.900 0.017 0.000 1.094 792 Y CA -0.141 57.967 58.100 0.014 0.000 1.253 792 Y CB 0.792 39.259 38.460 0.011 0.000 1.203 792 Y HN 0.667 nan 8.280 nan 0.000 0.508 793 I N 5.936 126.104 120.570 -0.671 0.000 2.686 793 I HA 0.601 4.803 4.170 0.053 0.000 0.295 793 I C -1.411 174.303 176.117 -0.671 0.000 1.114 793 I CA -0.359 60.643 61.300 -0.497 0.000 1.038 793 I CB 1.706 39.581 38.000 -0.208 0.000 1.238 793 I HN 0.739 nan 8.210 nan 0.000 0.420 794 S N 5.540 121.010 115.700 -0.384 0.000 2.569 794 S HA 0.710 5.212 4.470 0.053 0.000 0.280 794 S C -1.298 173.255 174.600 -0.077 0.000 1.111 794 S CA -0.690 57.381 58.200 -0.216 0.000 0.887 794 S CB 1.559 64.692 63.200 -0.111 0.000 1.095 794 S HN 0.696 nan 8.310 nan 0.000 0.476 795 C N 2.096 121.369 119.300 -0.045 0.000 2.396 795 C HA 0.807 5.299 4.460 0.053 0.000 0.321 795 C C -0.094 174.902 174.990 0.009 0.000 1.233 795 C CA -0.405 58.611 59.018 -0.003 0.000 1.440 795 C CB 1.060 28.793 27.740 -0.012 0.000 2.110 795 C HN 0.959 nan 8.230 nan 0.000 0.473 796 T N 4.832 119.408 114.554 0.036 0.000 2.786 796 T HA 0.535 4.917 4.350 0.053 0.000 0.283 796 T C -0.371 174.353 174.700 0.041 0.000 0.992 796 T CA -0.204 61.904 62.100 0.014 0.000 0.954 796 T CB 0.711 69.569 68.868 -0.016 0.000 0.934 796 T HN 0.562 nan 8.240 nan 0.000 0.440 797 M N 5.303 124.912 119.600 0.016 0.000 2.006 797 M HA 0.272 4.784 4.480 0.053 0.000 0.314 797 M C -1.894 174.405 176.300 -0.001 0.000 0.926 797 M CA -2.131 53.198 55.300 0.048 0.000 0.906 797 M CB 2.491 35.117 32.600 0.042 0.000 1.422 797 M HN 0.260 nan 8.290 nan 0.000 0.397 798 P HA -0.004 nan 4.420 nan 0.000 0.241 798 P C 0.164 177.448 177.300 -0.028 0.000 1.191 798 P CA 0.720 63.757 63.100 -0.104 0.000 0.771 798 P CB 0.218 31.749 31.700 -0.281 0.000 0.929 799 S N -1.131 114.589 115.700 0.034 0.000 2.569 799 S HA 0.337 4.839 4.470 0.053 0.000 0.215 799 S C -0.131 174.507 174.600 0.064 0.000 1.096 799 S CA -0.663 57.565 58.200 0.047 0.000 1.183 799 S CB -1.242 61.999 63.200 0.068 0.000 1.324 799 S HN -0.104 nan 8.310 nan 0.000 0.421 800 I N 2.358 122.964 120.570 0.061 0.000 2.421 800 I HA 0.173 4.374 4.170 0.053 0.000 0.291 800 I C 0.119 176.298 176.117 0.103 0.000 1.089 800 I CA 0.148 61.508 61.300 0.099 0.000 1.354 800 I CB 0.351 38.403 38.000 0.087 0.000 1.413 800 I HN 0.395 nan 8.210 nan 0.000 0.513 801 E N 7.565 127.854 120.200 0.148 0.000 2.046 801 E HA 0.601 4.982 4.350 0.053 0.000 0.279 801 E C -0.671 175.956 176.600 0.044 0.000 0.989 801 E CA -0.174 56.283 56.400 0.095 0.000 0.798 801 E CB 1.543 31.304 29.700 0.101 0.000 1.086 801 E HN 0.476 nan 8.360 nan 0.000 0.399 802 I N 1.581 122.130 120.570 -0.035 0.000 2.913 802 I HA 0.704 4.905 4.170 0.053 0.000 0.302 802 I C -0.874 175.169 176.117 -0.123 0.000 1.246 802 I CA -0.486 60.727 61.300 -0.145 0.000 1.010 802 I CB 2.085 40.017 38.000 -0.113 0.000 1.259 802 I HN 0.557 nan 8.210 nan 0.000 0.434 803 G N 1.144 109.848 108.800 -0.160 0.000 2.698 803 G HA2 0.448 4.440 3.960 0.053 0.000 0.293 803 G HA3 0.448 4.440 3.960 0.053 0.000 0.293 803 G C -0.380 174.444 174.900 -0.126 0.000 1.437 803 G CA 0.213 45.238 45.100 -0.125 0.000 0.852 803 G HN 0.604 nan 8.290 nan 0.000 0.499 804 T N -2.661 111.830 114.554 -0.105 0.000 3.040 804 T HA 0.451 4.832 4.350 0.053 0.000 0.266 804 T C 0.170 174.823 174.700 -0.078 0.000 1.005 804 T CA 0.054 62.101 62.100 -0.088 0.000 0.906 804 T CB 0.336 69.160 68.868 -0.074 0.000 1.082 804 T HN 0.546 nan 8.240 nan 0.000 0.531 805 V N 0.865 120.726 119.914 -0.087 0.000 2.823 805 V HA 0.842 4.993 4.120 0.053 0.000 0.312 805 V C 0.692 176.744 176.094 -0.071 0.000 1.072 805 V CA -0.038 62.216 62.300 -0.076 0.000 0.937 805 V CB 0.896 32.665 31.823 -0.089 0.000 1.013 805 V HN 0.863 nan 8.190 nan 0.000 0.430 806 G N 2.154 110.922 108.800 -0.053 0.000 2.730 806 G HA2 0.429 4.421 3.960 0.053 0.000 0.686 806 G HA3 0.429 4.421 3.960 0.053 0.000 0.686 806 G C 0.500 175.377 174.900 -0.039 0.000 1.343 806 G CA -0.183 44.892 45.100 -0.042 0.000 0.826 806 G HN 2.355 nan 8.290 nan 0.000 0.582 807 G N -0.141 108.644 108.800 -0.025 0.000 2.591 807 G HA2 0.133 4.124 3.960 0.053 0.000 0.298 807 G HA3 0.133 4.124 3.960 0.053 0.000 0.298 807 G C 1.994 176.885 174.900 -0.015 0.000 1.195 807 G CA 2.071 47.160 45.100 -0.018 0.000 0.989 807 G HN 2.522 nan 8.290 nan 0.000 0.551 808 G N -0.514 108.276 108.800 -0.018 0.000 2.509 808 G HA2 0.181 4.172 3.960 0.053 0.000 0.218 808 G HA3 0.181 4.172 3.960 0.053 0.000 0.218 808 G C 1.838 176.725 174.900 -0.022 0.000 1.124 808 G CA 2.277 47.371 45.100 -0.010 0.000 0.776 808 G HN 1.927 nan 8.290 nan 0.000 0.547 809 T N -2.032 112.499 114.554 -0.039 0.000 3.160 809 T HA 0.041 4.422 4.350 0.053 0.000 0.257 809 T C 1.767 176.445 174.700 -0.038 0.000 1.147 809 T CA 0.577 62.651 62.100 -0.044 0.000 1.064 809 T CB -0.185 68.647 68.868 -0.060 0.000 0.949 809 T HN 0.144 nan 8.240 nan 0.000 0.526 810 N N 0.760 119.441 118.700 -0.031 0.000 2.463 810 N HA 0.181 4.953 4.740 0.053 0.000 0.181 810 N C 0.271 175.758 175.510 -0.038 0.000 1.078 810 N CA 0.165 53.196 53.050 -0.031 0.000 0.902 810 N CB 0.017 38.490 38.487 -0.025 0.000 0.970 810 N HN 0.505 nan 8.380 nan 0.000 0.451 811 L N 1.127 122.329 121.223 -0.034 0.000 2.371 811 L HA 0.188 4.560 4.340 0.053 0.000 0.272 811 L C 1.810 178.645 176.870 -0.059 0.000 1.124 811 L CA -0.365 54.446 54.840 -0.048 0.000 0.816 811 L CB 1.177 43.230 42.059 -0.009 0.000 1.129 811 L HN -0.083 nan 8.230 nan 0.000 0.448 812 L N 2.755 123.922 121.223 -0.092 0.000 2.046 812 L HA -0.104 4.268 4.340 0.053 0.000 0.208 812 L C -0.424 176.408 176.870 -0.063 0.000 1.077 812 L CA 1.326 56.115 54.840 -0.084 0.000 0.747 812 L CB -1.266 40.726 42.059 -0.112 0.000 0.896 812 L HN 0.600 nan 8.230 nan 0.000 0.432 813 P HA -0.186 nan 4.420 nan 0.000 0.215 813 P C 1.227 178.515 177.300 -0.020 0.000 1.153 813 P CA 1.139 64.217 63.100 -0.036 0.000 0.853 813 P CB -0.083 31.605 31.700 -0.020 0.000 0.788 814 Q N -0.534 119.256 119.800 -0.016 0.000 2.389 814 Q HA -0.053 4.318 4.340 0.053 0.000 0.204 814 Q C 1.868 177.855 176.000 -0.022 0.000 0.944 814 Q CA 0.953 56.748 55.803 -0.014 0.000 0.908 814 Q CB -0.775 27.957 28.738 -0.011 0.000 1.002 814 Q HN 0.438 nan 8.270 nan 0.000 0.493 815 Q N 0.626 120.409 119.800 -0.028 0.000 2.230 815 Q HA 0.036 4.407 4.340 0.053 0.000 0.202 815 Q C 2.039 178.027 176.000 -0.020 0.000 0.963 815 Q CA 1.088 56.874 55.803 -0.028 0.000 0.866 815 Q CB -0.048 28.670 28.738 -0.033 0.000 0.931 815 Q HN 0.505 nan 8.270 nan 0.000 0.452 816 A N 0.111 122.919 122.820 -0.019 0.000 1.902 816 A HA -0.199 4.152 4.320 0.053 0.000 0.217 816 A C 2.241 179.823 177.584 -0.003 0.000 1.181 816 A CA 1.299 53.329 52.037 -0.012 0.000 0.623 816 A CB -0.852 18.139 19.000 -0.014 0.000 0.818 816 A HN 0.483 nan 8.150 nan 0.000 0.443 817 C N -0.911 118.388 119.300 -0.003 0.000 2.440 817 C HA 0.030 4.521 4.460 0.053 0.000 0.278 817 C C 2.614 177.606 174.990 0.002 0.000 1.295 817 C CA 0.836 59.857 59.018 0.004 0.000 1.738 817 C CB -1.476 26.266 27.740 0.004 0.000 1.987 817 C HN 0.619 nan 8.230 nan 0.000 0.492 818 L N 0.202 121.420 121.223 -0.009 0.000 2.083 818 L HA -0.205 4.166 4.340 0.053 0.000 0.209 818 L C 2.731 179.603 176.870 0.003 0.000 1.083 818 L CA 1.450 56.281 54.840 -0.014 0.000 0.752 818 L CB -0.650 41.392 42.059 -0.028 0.000 0.899 818 L HN 0.440 nan 8.230 nan 0.000 0.433 819 Q N -0.711 119.092 119.800 0.005 0.000 2.230 819 Q HA -0.147 4.225 4.340 0.053 0.000 0.202 819 Q C 2.337 178.355 176.000 0.031 0.000 0.963 819 Q CA 1.141 56.952 55.803 0.014 0.000 0.866 819 Q CB -0.011 28.730 28.738 0.005 0.000 0.931 819 Q HN 0.544 nan 8.270 nan 0.000 0.452 820 M N -0.048 119.573 119.600 0.034 0.000 2.108 820 M HA -0.188 4.324 4.480 0.053 0.000 0.261 820 M C 1.681 178.040 176.300 0.099 0.000 1.066 820 M CA 1.424 56.756 55.300 0.053 0.000 1.107 820 M CB -0.121 32.507 32.600 0.048 0.000 1.356 820 M HN 0.209 nan 8.290 nan 0.000 0.406 821 L N -0.832 120.452 121.223 0.102 0.000 2.558 821 L HA 0.188 4.559 4.340 0.053 0.000 0.225 821 L C 1.234 178.222 176.870 0.197 0.000 1.128 821 L CA 0.167 55.113 54.840 0.177 0.000 0.868 821 L CB -0.423 41.654 42.059 0.029 0.000 1.006 821 L HN 0.602 nan 8.230 nan 0.000 0.454 822 G N 0.873 109.741 108.800 0.113 0.000 2.160 822 G HA2 -0.254 3.738 3.960 0.053 0.000 0.244 822 G HA3 -0.254 3.738 3.960 0.053 0.000 0.244 822 G C 0.564 175.503 174.900 0.065 0.000 1.022 822 G CA 0.386 45.542 45.100 0.092 0.000 0.741 822 G HN 0.361 nan 8.290 nan 0.000 0.508 823 V N -3.376 116.557 119.914 0.033 0.000 3.253 823 V HA 0.481 4.632 4.120 0.053 0.000 0.320 823 V C 0.701 176.786 176.094 -0.015 0.000 1.442 823 V CA 0.390 62.691 62.300 0.003 0.000 1.097 823 V CB 0.884 32.691 31.823 -0.027 0.000 1.008 823 V HN 0.410 nan 8.190 nan 0.000 0.463 824 Q N 2.117 121.912 119.800 -0.009 0.000 2.311 824 Q HA 0.474 4.845 4.340 0.053 0.000 0.272 824 Q C 0.680 176.668 176.000 -0.020 0.000 1.012 824 Q CA 1.846 57.638 55.803 -0.019 0.000 0.891 824 Q CB 0.885 29.615 28.738 -0.013 0.000 1.201 824 Q HN 1.151 nan 8.270 nan 0.000 0.391 825 G N 2.588 111.369 108.800 -0.032 0.000 2.725 825 G HA2 -0.137 3.855 3.960 0.053 0.000 0.220 825 G HA3 -0.137 3.855 3.960 0.053 0.000 0.220 825 G C -0.858 174.020 174.900 -0.037 0.000 1.357 825 G CA -0.348 44.733 45.100 -0.032 0.000 0.866 825 G HN 0.995 nan 8.290 nan 0.000 0.548 826 A N -1.143 121.658 122.820 -0.032 0.000 2.331 826 A HA 0.571 4.923 4.320 0.053 0.000 0.283 826 A C 0.715 178.297 177.584 -0.003 0.000 1.142 826 A CA 0.642 52.658 52.037 -0.035 0.000 0.812 826 A CB 0.856 19.838 19.000 -0.029 0.000 1.074 826 A HN 2.270 nan 8.150 nan 0.000 0.497 827 C N 4.361 123.661 119.300 0.000 0.000 2.464 827 C HA 0.304 4.796 4.460 0.053 0.000 0.370 827 C C 1.513 176.531 174.990 0.047 0.000 1.267 827 C CA -0.644 58.387 59.018 0.021 0.000 1.781 827 C CB -0.802 26.949 27.740 0.019 0.000 2.431 827 C HN 0.915 nan 8.230 nan 0.000 0.556 828 K N 2.733 123.162 120.400 0.049 0.000 2.062 828 K HA -0.057 4.294 4.320 0.053 0.000 0.205 828 K C 1.191 177.827 176.600 0.060 0.000 1.051 828 K CA 1.506 57.830 56.287 0.063 0.000 0.941 828 K CB -0.023 32.505 32.500 0.047 0.000 0.719 828 K HN 0.733 nan 8.250 nan 0.000 0.440 829 D N 0.429 120.856 120.400 0.045 0.000 2.317 829 D HA -0.069 4.603 4.640 0.053 0.000 0.211 829 D C 0.206 176.533 176.300 0.045 0.000 0.966 829 D CA 0.776 54.800 54.000 0.039 0.000 0.876 829 D CB 0.017 40.835 40.800 0.030 0.000 0.927 829 D HN 0.052 nan 8.370 nan 0.000 0.519 830 N N -0.044 118.688 118.700 0.053 0.000 2.839 830 N HA 0.136 4.908 4.740 0.053 0.000 0.230 830 N C -2.966 172.583 175.510 0.065 0.000 1.388 830 N CA -1.324 51.759 53.050 0.055 0.000 0.747 830 N CB 1.033 39.544 38.487 0.041 0.000 1.411 830 N HN -0.302 nan 8.380 nan 0.000 0.556 831 P HA 0.177 nan 4.420 nan 0.000 0.256 831 P C 0.819 178.151 177.300 0.055 0.000 1.173 831 P CA 1.138 64.310 63.100 0.121 0.000 0.768 831 P CB 0.301 32.184 31.700 0.305 0.000 0.758 832 G N 3.199 111.993 108.800 -0.009 0.000 2.201 832 G HA2 -0.237 3.754 3.960 0.053 0.000 0.212 832 G HA3 -0.237 3.754 3.960 0.053 0.000 0.212 832 G C 1.047 175.939 174.900 -0.014 0.000 0.994 832 G CA 0.313 45.397 45.100 -0.026 0.000 0.644 832 G HN 0.510 nan 8.290 nan 0.000 0.508 833 E N 1.260 121.460 120.200 0.000 0.000 2.107 833 E HA 0.004 4.385 4.350 0.053 0.000 0.191 833 E C 2.182 178.780 176.600 -0.004 0.000 0.982 833 E CA 1.788 58.192 56.400 0.006 0.000 0.809 833 E CB -0.290 29.422 29.700 0.020 0.000 0.756 833 E HN 0.436 nan 8.360 nan 0.000 0.459 834 N N 0.293 118.985 118.700 -0.014 0.000 2.142 834 N HA -0.073 4.699 4.740 0.053 0.000 0.186 834 N C 1.544 177.028 175.510 -0.043 0.000 1.023 834 N CA 1.612 54.648 53.050 -0.023 0.000 0.852 834 N CB -0.591 37.880 38.487 -0.026 0.000 0.998 834 N HN 0.299 nan 8.380 nan 0.000 0.424 835 A N 1.075 123.863 122.820 -0.053 0.000 1.930 835 A HA -0.056 4.295 4.320 0.053 0.000 0.217 835 A C 2.247 179.801 177.584 -0.050 0.000 1.175 835 A CA 0.998 52.998 52.037 -0.062 0.000 0.627 835 A CB -0.320 18.638 19.000 -0.070 0.000 0.815 835 A HN 0.190 nan 8.150 nan 0.000 0.443 836 R N -1.214 119.265 120.500 -0.035 0.000 2.075 836 R HA -0.153 4.219 4.340 0.053 0.000 0.232 836 R C 2.482 178.760 176.300 -0.036 0.000 1.126 836 R CA 1.610 57.695 56.100 -0.025 0.000 0.963 836 R CB -0.206 30.088 30.300 -0.010 0.000 0.858 836 R HN 0.592 nan 8.270 nan 0.000 0.435 837 Q N 0.822 120.598 119.800 -0.040 0.000 2.119 837 Q HA -0.132 4.240 4.340 0.053 0.000 0.201 837 Q C 1.831 177.749 176.000 -0.137 0.000 0.972 837 Q CA 1.299 57.064 55.803 -0.064 0.000 0.847 837 Q CB -0.216 28.505 28.738 -0.028 0.000 0.903 837 Q HN 0.215 nan 8.270 nan 0.000 0.433 838 L N -0.002 121.152 121.223 -0.114 0.000 2.093 838 L HA 0.062 4.433 4.340 0.053 0.000 0.208 838 L C 2.023 178.835 176.870 -0.097 0.000 1.085 838 L CA 2.055 56.817 54.840 -0.129 0.000 0.755 838 L CB -1.055 40.943 42.059 -0.102 0.000 0.904 838 L HN 0.232 nan 8.230 nan 0.000 0.435 839 A N -0.425 122.358 122.820 -0.063 0.000 1.933 839 A HA -0.212 4.140 4.320 0.053 0.000 0.218 839 A C 2.406 179.965 177.584 -0.042 0.000 1.175 839 A CA 1.740 53.761 52.037 -0.028 0.000 0.628 839 A CB -0.491 18.500 19.000 -0.015 0.000 0.814 839 A HN 0.499 nan 8.150 nan 0.000 0.444 840 R N -0.702 119.757 120.500 -0.069 0.000 2.092 840 R HA 0.053 4.425 4.340 0.053 0.000 0.231 840 R C 1.866 178.100 176.300 -0.111 0.000 1.119 840 R CA 1.419 57.477 56.100 -0.071 0.000 0.970 840 R CB -0.397 29.868 30.300 -0.059 0.000 0.864 840 R HN 0.555 nan 8.270 nan 0.000 0.440 841 I N 0.063 120.514 120.570 -0.199 0.000 2.394 841 I HA -0.223 3.979 4.170 0.053 0.000 0.251 841 I C 2.041 178.085 176.117 -0.123 0.000 1.136 841 I CA 0.871 62.017 61.300 -0.256 0.000 1.425 841 I CB -0.057 37.680 38.000 -0.438 0.000 1.079 841 I HN -0.030 nan 8.210 nan 0.000 0.425 842 V N -0.206 119.665 119.914 -0.072 0.000 2.307 842 V HA -0.336 3.816 4.120 0.053 0.000 0.245 842 V C 2.530 178.604 176.094 -0.033 0.000 1.045 842 V CA 1.906 64.194 62.300 -0.020 0.000 1.024 842 V CB -0.452 31.401 31.823 0.049 0.000 0.651 842 V HN 0.628 nan 8.190 nan 0.000 0.449 843 C N 0.805 120.086 119.300 -0.032 0.000 2.425 843 C HA -0.045 4.447 4.460 0.053 0.000 0.277 843 C C 2.909 177.879 174.990 -0.034 0.000 1.280 843 C CA 0.943 59.944 59.018 -0.029 0.000 1.744 843 C CB -1.497 26.231 27.740 -0.020 0.000 1.989 843 C HN 0.653 nan 8.230 nan 0.000 0.491 844 G N -0.725 108.053 108.800 -0.036 0.000 2.403 844 G HA2 -0.113 3.879 3.960 0.053 0.000 0.216 844 G HA3 -0.113 3.879 3.960 0.053 0.000 0.216 844 G C 1.765 176.652 174.900 -0.021 0.000 1.154 844 G CA 1.491 46.578 45.100 -0.022 0.000 0.784 844 G HN 0.534 nan 8.290 nan 0.000 0.538 845 T N 0.871 115.406 114.554 -0.031 0.000 2.857 845 T HA -0.056 4.325 4.350 0.053 0.000 0.266 845 T C 2.527 177.198 174.700 -0.049 0.000 1.048 845 T CA 0.950 63.035 62.100 -0.026 0.000 1.139 845 T CB -0.116 68.736 68.868 -0.026 0.000 0.874 845 T HN 0.053 nan 8.240 nan 0.000 0.455 846 V N 1.671 121.544 119.914 -0.068 0.000 2.343 846 V HA -0.175 3.977 4.120 0.053 0.000 0.247 846 V C 2.435 178.478 176.094 -0.086 0.000 1.051 846 V CA 1.703 63.938 62.300 -0.109 0.000 1.036 846 V CB -0.559 31.205 31.823 -0.099 0.000 0.654 846 V HN 0.477 nan 8.190 nan 0.000 0.451 847 M N -0.278 119.291 119.600 -0.052 0.000 2.159 847 M HA -0.143 4.369 4.480 0.053 0.000 0.263 847 M C 2.110 178.397 176.300 -0.022 0.000 1.063 847 M CA 2.001 57.278 55.300 -0.039 0.000 1.110 847 M CB -0.230 32.345 32.600 -0.042 0.000 1.374 847 M HN 0.361 nan 8.290 nan 0.000 0.411 848 A N -0.054 122.757 122.820 -0.014 0.000 1.873 848 A HA -0.031 4.320 4.320 0.053 0.000 0.215 848 A C 2.253 179.855 177.584 0.030 0.000 1.186 848 A CA 1.731 53.773 52.037 0.008 0.000 0.616 848 A CB -1.603 17.405 19.000 0.013 0.000 0.823 848 A HN 0.602 nan 8.150 nan 0.000 0.442 849 G N -0.589 108.223 108.800 0.019 0.000 2.422 849 G HA2 -0.175 3.816 3.960 0.053 0.000 0.218 849 G HA3 -0.175 3.816 3.960 0.053 0.000 0.218 849 G C 1.391 176.422 174.900 0.218 0.000 1.146 849 G CA 0.955 46.114 45.100 0.098 0.000 0.769 849 G HN 0.471 nan 8.290 nan 0.000 0.547 850 E N 0.354 120.592 120.200 0.062 0.000 2.072 850 E HA -0.024 4.358 4.350 0.053 0.000 0.191 850 E C 2.671 179.323 176.600 0.085 0.000 0.985 850 E CA 0.406 56.860 56.400 0.090 0.000 0.801 850 E CB -0.291 29.422 29.700 0.021 0.000 0.750 850 E HN 0.429 nan 8.360 nan 0.000 0.452 851 L N 0.500 121.754 121.223 0.052 0.000 2.046 851 L HA -0.164 4.207 4.340 0.053 0.000 0.208 851 L C 2.699 179.596 176.870 0.045 0.000 1.077 851 L CA 1.238 56.099 54.840 0.036 0.000 0.747 851 L CB -0.338 41.732 42.059 0.017 0.000 0.896 851 L HN 0.085 nan 8.230 nan 0.000 0.432 852 S N -0.274 115.462 115.700 0.059 0.000 2.357 852 S HA -0.141 4.361 4.470 0.053 0.000 0.221 852 S C 1.888 176.507 174.600 0.032 0.000 1.031 852 S CA 0.971 59.196 58.200 0.043 0.000 0.982 852 S CB -0.176 63.051 63.200 0.045 0.000 0.853 852 S HN 0.257 nan 8.310 nan 0.000 0.458 853 L N 1.695 122.941 121.223 0.038 0.000 2.056 853 L HA 0.111 4.483 4.340 0.053 0.000 0.207 853 L C 2.229 179.099 176.870 -0.001 0.000 1.078 853 L CA 1.802 56.618 54.840 -0.039 0.000 0.749 853 L CB -0.663 41.275 42.059 -0.202 0.000 0.901 853 L HN 0.306 nan 8.230 nan 0.000 0.433 854 M N -0.865 118.757 119.600 0.037 0.000 2.296 854 M HA -0.078 4.433 4.480 0.053 0.000 0.265 854 M C 2.300 178.621 176.300 0.034 0.000 1.064 854 M CA 1.468 56.790 55.300 0.036 0.000 1.109 854 M CB -1.474 31.153 32.600 0.045 0.000 1.396 854 M HN 0.445 nan 8.290 nan 0.000 0.430 855 A N 0.026 122.869 122.820 0.039 0.000 1.929 855 A HA 0.123 4.474 4.320 0.053 0.000 0.216 855 A C 2.403 180.034 177.584 0.079 0.000 1.176 855 A CA 1.626 53.694 52.037 0.052 0.000 0.628 855 A CB -0.693 18.334 19.000 0.046 0.000 0.816 855 A HN 0.444 nan 8.150 nan 0.000 0.444 856 A N -0.306 122.555 122.820 0.068 0.000 1.930 856 A HA 0.045 4.396 4.320 0.053 0.000 0.217 856 A C 2.117 179.734 177.584 0.054 0.000 1.175 856 A CA 1.356 53.451 52.037 0.097 0.000 0.627 856 A CB -0.496 18.535 19.000 0.053 0.000 0.815 856 A HN 0.453 nan 8.150 nan 0.000 0.443 857 L N -0.981 120.255 121.223 0.021 0.000 2.109 857 L HA -0.090 4.282 4.340 0.053 0.000 0.207 857 L C 3.028 179.897 176.870 -0.003 0.000 1.086 857 L CA 0.918 55.759 54.840 0.001 0.000 0.760 857 L CB -0.439 41.618 42.059 -0.004 0.000 0.910 857 L HN 0.395 nan 8.230 nan 0.000 0.437 858 A N -0.121 122.706 122.820 0.012 0.000 1.930 858 A HA -0.044 4.308 4.320 0.053 0.000 0.217 858 A C 2.293 179.870 177.584 -0.011 0.000 1.175 858 A CA 1.680 53.721 52.037 0.007 0.000 0.627 858 A CB -0.463 18.550 19.000 0.022 0.000 0.815 858 A HN 0.381 nan 8.150 nan 0.000 0.443 859 A N -2.186 120.627 122.820 -0.011 0.000 2.267 859 A HA 0.450 4.802 4.320 0.053 0.000 0.213 859 A C 1.628 179.057 177.584 -0.259 0.000 1.192 859 A CA 1.067 53.050 52.037 -0.090 0.000 0.851 859 A CB -0.592 18.422 19.000 0.023 0.000 0.881 859 A HN 1.859 nan 8.150 nan 0.000 0.494 860 G N -0.130 108.573 108.800 -0.163 0.000 2.198 860 G HA2 -0.227 3.765 3.960 0.053 0.000 0.257 860 G HA3 -0.227 3.765 3.960 0.053 0.000 0.257 860 G C -0.078 174.696 174.900 -0.210 0.000 1.042 860 G CA 0.244 45.245 45.100 -0.164 0.000 0.791 860 G HN 0.644 nan 8.290 nan 0.000 0.502 861 H N 0.116 119.179 119.070 -0.013 0.000 2.855 861 H HA 0.340 4.927 4.556 0.052 0.000 0.238 861 H C 1.563 176.879 175.328 -0.019 0.000 1.847 861 H CA 0.000 56.040 56.048 -0.014 0.000 1.368 861 H CB -0.019 29.736 29.762 -0.012 0.000 1.758 861 H HN 0.392 nan 8.280 nan 0.000 0.546 862 L N 0.748 122.004 121.223 0.055 0.000 2.640 862 L HA 0.136 4.508 4.340 0.053 0.000 0.230 862 L C 0.574 177.454 176.870 0.017 0.000 1.123 862 L CA 0.046 54.899 54.840 0.021 0.000 0.900 862 L CB 0.587 42.643 42.059 -0.005 0.000 1.146 862 L HN 0.079 nan 8.230 nan 0.000 0.484 863 V N 2.073 122.006 119.914 0.031 0.000 2.583 863 V HA 0.174 4.326 4.120 0.053 0.000 0.287 863 V C 0.401 176.504 176.094 0.015 0.000 1.051 863 V CA -0.405 61.907 62.300 0.020 0.000 1.010 863 V CB 1.108 32.947 31.823 0.026 0.000 0.988 863 V HN 0.256 nan 8.190 nan 0.000 0.478 864 K N 0.000 120.402 120.400 0.004 0.000 2.780 864 K HA 0.000 4.352 4.320 0.053 0.000 0.191 864 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 864 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 864 K HN 0.000 nan 8.250 nan 0.000 0.543