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 2b0o_1_F DATA FIRST_RESID 424 DATA SEQUENCE LTKLLIAEVK SRPGNSQCCD CGAADPTWLS TNLGVLTCIQ CSGVHRELGV DATA SEQUENCE RFSRMQSLTL DLLGPSELLL ALNMGNTSFN EVMEAQLPSH GGPKPSAESD DATA SEQUENCE MGTRRDYIMA KYVEHRFARR CTXXPQRLWT AICNRDLLSV LEAFANGQDF DATA SEQUENCE GQPLPGXXXX XXEELVLHLA VKVANQASLP LVDFIIQNGG HLDAKAADGN DATA SEQUENCE TALHYAALYN QPDCLKLLLK GRALVGTVNE AGETALDIAR KKHHKECEEL DATA SEQUENCE LEQAQAGTFA FPLHVDYSWV ISTE 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 424 L HA 0.000 nan 4.340 nan 0.000 0.249 424 L C 0.000 176.864 176.870 -0.011 0.000 1.165 424 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 424 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 425 T N 0.422 114.968 114.554 -0.013 0.000 2.746 425 T HA -0.175 4.176 4.350 0.002 0.000 0.267 425 T C 1.625 176.311 174.700 -0.022 0.000 1.039 425 T CA 2.008 64.097 62.100 -0.017 0.000 1.142 425 T CB -0.158 68.698 68.868 -0.019 0.000 0.866 425 T HN 0.276 nan 8.240 nan 0.000 0.444 426 K N 0.679 121.065 120.400 -0.022 0.000 2.044 426 K HA -0.062 4.259 4.320 0.002 0.000 0.210 426 K C 2.236 178.824 176.600 -0.020 0.000 1.049 426 K CA 1.152 57.425 56.287 -0.024 0.000 0.927 426 K CB -0.306 32.182 32.500 -0.021 0.000 0.713 426 K HN 0.291 nan 8.250 nan 0.000 0.443 427 L N 0.758 121.972 121.223 -0.015 0.000 2.046 427 L HA -0.218 4.123 4.340 0.002 0.000 0.208 427 L C 2.396 179.258 176.870 -0.013 0.000 1.077 427 L CA 1.164 55.996 54.840 -0.012 0.000 0.747 427 L CB -0.430 41.624 42.059 -0.009 0.000 0.896 427 L HN 0.281 nan 8.230 nan 0.000 0.432 428 L N -0.578 120.637 121.223 -0.013 0.000 2.072 428 L HA -0.191 4.150 4.340 0.002 0.000 0.205 428 L C 2.492 179.351 176.870 -0.017 0.000 1.079 428 L CA 1.096 55.928 54.840 -0.013 0.000 0.752 428 L CB -0.330 41.722 42.059 -0.011 0.000 0.906 428 L HN 0.177 nan 8.230 nan 0.000 0.436 429 I N 0.131 120.686 120.570 -0.025 0.000 2.208 429 I HA -0.312 3.860 4.170 0.002 0.000 0.245 429 I C 2.813 178.913 176.117 -0.028 0.000 1.097 429 I CA 1.243 62.523 61.300 -0.033 0.000 1.363 429 I CB -0.446 37.527 38.000 -0.046 0.000 1.051 429 I HN 0.213 nan 8.210 nan 0.000 0.413 430 A N 0.320 123.126 122.820 -0.023 0.000 1.902 430 A HA -0.271 4.050 4.320 0.002 0.000 0.217 430 A C 2.208 179.785 177.584 -0.013 0.000 1.181 430 A CA 2.057 54.083 52.037 -0.018 0.000 0.623 430 A CB -0.568 18.423 19.000 -0.016 0.000 0.818 430 A HN 0.400 nan 8.150 nan 0.000 0.443 431 E N 0.015 120.209 120.200 -0.010 0.000 2.038 431 E HA -0.142 4.209 4.350 0.002 0.000 0.195 431 E C 1.868 178.466 176.600 -0.004 0.000 1.000 431 E CA 1.663 58.060 56.400 -0.005 0.000 0.803 431 E CB -0.578 29.119 29.700 -0.004 0.000 0.750 431 E HN 0.220 nan 8.360 nan 0.000 0.448 432 V N 0.794 120.704 119.914 -0.007 0.000 2.250 432 V HA -0.351 3.770 4.120 0.002 0.000 0.250 432 V C 2.252 178.344 176.094 -0.004 0.000 1.060 432 V CA 2.521 64.818 62.300 -0.005 0.000 1.030 432 V CB -0.504 31.311 31.823 -0.014 0.000 0.643 432 V HN 0.285 nan 8.190 nan 0.000 0.445 433 K N 0.410 120.804 120.400 -0.010 0.000 2.280 433 K HA -0.120 4.201 4.320 0.002 0.000 0.202 433 K C 2.201 178.801 176.600 0.001 0.000 1.047 433 K CA 1.438 57.720 56.287 -0.007 0.000 0.942 433 K CB -0.261 32.230 32.500 -0.016 0.000 0.739 433 K HN 0.629 nan 8.250 nan 0.000 0.457 434 S N 0.360 116.061 115.700 0.001 0.000 2.527 434 S HA 0.038 4.509 4.470 0.002 0.000 0.222 434 S C 0.614 175.220 174.600 0.011 0.000 0.985 434 S CA -0.337 57.867 58.200 0.006 0.000 0.921 434 S CB 0.070 63.272 63.200 0.003 0.000 0.772 434 S HN 0.012 nan 8.310 nan 0.000 0.529 435 R N 2.564 123.073 120.500 0.014 0.000 2.756 435 R HA 0.234 4.575 4.340 0.002 0.000 0.264 435 R C -2.782 173.534 176.300 0.026 0.000 1.026 435 R CA -2.026 54.086 56.100 0.021 0.000 1.121 435 R CB -1.333 28.982 30.300 0.026 0.000 0.999 435 R HN 0.229 nan 8.270 nan 0.000 0.449 436 P HA 0.010 nan 4.420 nan 0.000 0.263 436 P C 0.705 178.031 177.300 0.045 0.000 1.195 436 P CA 1.007 64.127 63.100 0.034 0.000 0.762 436 P CB 0.356 32.076 31.700 0.034 0.000 0.799 437 G N 3.676 112.501 108.800 0.041 0.000 2.205 437 G HA2 -0.303 3.658 3.960 0.002 0.000 0.261 437 G HA3 -0.303 3.658 3.960 0.002 0.000 0.261 437 G C 1.048 175.977 174.900 0.048 0.000 0.980 437 G CA 0.012 45.142 45.100 0.050 0.000 0.632 437 G HN 0.474 nan 8.290 nan 0.000 0.533 438 N N 0.735 119.459 118.700 0.039 0.000 2.461 438 N HA 0.108 4.849 4.740 0.002 0.000 0.188 438 N C 2.086 177.612 175.510 0.027 0.000 1.134 438 N CA 1.207 54.277 53.050 0.033 0.000 0.878 438 N CB 0.107 38.608 38.487 0.024 0.000 0.972 438 N HN 0.717 nan 8.380 nan 0.000 0.456 439 S N -1.194 114.521 115.700 0.026 0.000 2.605 439 S HA 0.181 4.653 4.470 0.002 0.000 0.217 439 S C 0.364 174.981 174.600 0.027 0.000 0.958 439 S CA -0.243 57.971 58.200 0.022 0.000 0.919 439 S CB 0.194 63.404 63.200 0.017 0.000 0.780 439 S HN 0.124 nan 8.310 nan 0.000 0.507 440 Q N 0.512 120.334 119.800 0.035 0.000 2.305 440 Q HA 0.368 4.709 4.340 0.002 0.000 0.271 440 Q C -1.079 174.953 176.000 0.054 0.000 1.046 440 Q CA -0.799 55.028 55.803 0.040 0.000 0.798 440 Q CB 2.067 30.827 28.738 0.036 0.000 1.286 440 Q HN 0.378 nan 8.270 nan 0.000 0.435 441 C N 1.804 121.138 119.300 0.057 0.000 2.211 441 C HA -0.127 4.334 4.460 0.002 0.000 0.393 441 C C 2.259 177.308 174.990 0.100 0.000 1.531 441 C CA 0.224 59.285 59.018 0.073 0.000 1.465 441 C CB -0.761 27.021 27.740 0.070 0.000 2.534 441 C HN 1.178 nan 8.230 nan 0.000 0.592 442 C N 4.357 123.732 119.300 0.125 0.000 2.403 442 C HA -0.102 4.360 4.460 0.002 0.000 0.277 442 C C 1.999 177.140 174.990 0.252 0.000 1.248 442 C CA 2.091 61.224 59.018 0.192 0.000 1.762 442 C CB -1.119 26.749 27.740 0.213 0.000 2.014 442 C HN 0.956 nan 8.230 nan 0.000 0.486 443 D N -1.254 119.307 120.400 0.268 0.000 2.355 443 D HA 0.072 4.713 4.640 0.002 0.000 0.206 443 D C 1.686 178.060 176.300 0.123 0.000 1.010 443 D CA 1.301 55.494 54.000 0.321 0.000 0.875 443 D CB -0.230 40.853 40.800 0.472 0.000 0.966 443 D HN 0.756 nan 8.370 nan 0.000 0.512 444 C N -2.029 117.313 119.300 0.070 0.000 3.785 444 C HA 0.647 5.109 4.460 0.002 0.000 0.312 444 C C 1.739 176.726 174.990 -0.005 0.000 1.566 444 C CA 0.412 59.425 59.018 -0.008 0.000 1.837 444 C CB 0.191 27.932 27.740 0.001 0.000 2.826 444 C HN 0.305 nan 8.230 nan 0.000 0.667 445 G N 1.718 110.532 108.800 0.023 0.000 2.196 445 G HA2 0.016 3.977 3.960 0.002 0.000 0.268 445 G HA3 0.016 3.977 3.960 0.002 0.000 0.268 445 G C 0.496 175.409 174.900 0.022 0.000 0.975 445 G CA 0.506 45.618 45.100 0.021 0.000 0.648 445 G HN 1.945 nan 8.290 nan 0.000 0.538 446 A N 0.170 123.005 122.820 0.025 0.000 2.584 446 A HA 0.576 4.898 4.320 0.002 0.000 0.239 446 A C 1.280 178.883 177.584 0.032 0.000 1.043 446 A CA 1.138 53.191 52.037 0.027 0.000 0.756 446 A CB 0.046 19.065 19.000 0.032 0.000 0.963 446 A HN 2.201 nan 8.150 nan 0.000 0.511 447 A N 3.222 126.058 122.820 0.026 0.000 2.531 447 A HA 0.397 4.718 4.320 0.002 0.000 0.236 447 A C 0.519 178.122 177.584 0.031 0.000 1.062 447 A CA 0.524 52.576 52.037 0.025 0.000 0.760 447 A CB -0.164 18.848 19.000 0.019 0.000 0.995 447 A HN 1.152 nan 8.150 nan 0.000 0.501 448 D N 0.308 120.724 120.400 0.027 0.000 2.812 448 D HA -0.105 4.537 4.640 0.002 0.000 0.237 448 D C -2.256 174.065 176.300 0.035 0.000 1.162 448 D CA 1.159 55.173 54.000 0.023 0.000 0.740 448 D CB -1.425 39.385 40.800 0.016 0.000 1.000 448 D HN 0.534 nan 8.370 nan 0.000 0.416 449 P HA 0.019 nan 4.420 nan 0.000 0.268 449 P C 0.884 178.207 177.300 0.039 0.000 1.204 449 P CA 0.174 63.316 63.100 0.070 0.000 0.768 449 P CB 0.717 32.455 31.700 0.063 0.000 0.842 450 T N -2.102 112.481 114.554 0.047 0.000 3.084 450 T HA 0.214 4.565 4.350 0.002 0.000 0.270 450 T C -0.342 174.199 174.700 -0.266 0.000 1.008 450 T CA -0.348 61.684 62.100 -0.113 0.000 0.900 450 T CB -0.381 68.377 68.868 -0.182 0.000 1.084 450 T HN 0.246 nan 8.240 nan 0.000 0.538 451 W N 1.874 123.139 121.300 -0.060 0.000 2.329 451 W HA 0.692 5.353 4.660 0.002 0.000 0.312 451 W C -0.663 175.790 176.519 -0.112 0.000 1.054 451 W CA -1.360 55.935 57.345 -0.083 0.000 1.245 451 W CB 1.294 30.698 29.460 -0.095 0.000 1.255 451 W HN 0.094 nan 8.180 nan 0.000 0.436 452 L N 3.841 125.097 121.223 0.055 0.000 2.282 452 L HA 0.511 4.853 4.340 0.002 0.000 0.288 452 L C 0.238 177.109 176.870 0.002 0.000 1.033 452 L CA -0.128 54.710 54.840 -0.003 0.000 0.807 452 L CB 1.603 43.642 42.059 -0.034 0.000 1.209 452 L HN 0.243 nan 8.230 nan 0.000 0.423 453 S N 2.149 117.815 115.700 -0.056 0.000 2.416 453 S HA 0.152 4.623 4.470 0.002 0.000 0.302 453 S C 1.331 175.924 174.600 -0.013 0.000 1.120 453 S CA 0.087 58.263 58.200 -0.041 0.000 1.067 453 S CB -0.014 63.139 63.200 -0.078 0.000 1.057 453 S HN 0.894 nan 8.310 nan 0.000 0.518 454 T N 2.107 116.664 114.554 0.004 0.000 2.951 454 T HA -0.113 4.238 4.350 0.002 0.000 0.268 454 T C 1.539 176.245 174.700 0.010 0.000 1.073 454 T CA 1.042 63.144 62.100 0.004 0.000 1.134 454 T CB -0.356 68.513 68.868 0.002 0.000 0.884 454 T HN 0.741 nan 8.240 nan 0.000 0.479 455 N N 1.203 119.906 118.700 0.005 0.000 2.422 455 N HA 0.062 4.803 4.740 0.002 0.000 0.181 455 N C 1.574 177.094 175.510 0.018 0.000 1.080 455 N CA 0.341 53.377 53.050 -0.023 0.000 0.893 455 N CB -0.148 38.303 38.487 -0.060 0.000 0.973 455 N HN 0.423 nan 8.380 nan 0.000 0.456 456 L N -1.127 120.135 121.223 0.066 0.000 2.609 456 L HA 0.329 4.671 4.340 0.002 0.000 0.230 456 L C 0.982 177.900 176.870 0.079 0.000 1.064 456 L CA 0.457 55.383 54.840 0.143 0.000 0.873 456 L CB 0.132 42.224 42.059 0.055 0.000 1.139 456 L HN 0.252 nan 8.230 nan 0.000 0.490 457 G N 1.833 110.642 108.800 0.016 0.000 2.171 457 G HA2 -0.199 3.762 3.960 0.002 0.000 0.238 457 G HA3 -0.199 3.762 3.960 0.002 0.000 0.238 457 G C -0.036 174.839 174.900 -0.043 0.000 1.039 457 G CA 0.220 45.329 45.100 0.015 0.000 0.759 457 G HN 0.251 nan 8.290 nan 0.000 0.501 458 V N -2.607 117.235 119.914 -0.121 0.000 3.046 458 V HA 0.917 5.038 4.120 0.002 0.000 0.316 458 V C 0.304 176.351 176.094 -0.079 0.000 1.104 458 V CA -1.690 60.532 62.300 -0.130 0.000 1.006 458 V CB 2.339 33.985 31.823 -0.295 0.000 1.058 458 V HN 0.354 nan 8.190 nan 0.000 0.440 459 L N 2.814 124.018 121.223 -0.032 0.000 2.341 459 L HA 0.791 5.133 4.340 0.002 0.000 0.278 459 L C 0.202 177.076 176.870 0.007 0.000 1.005 459 L CA -0.231 54.602 54.840 -0.010 0.000 0.818 459 L CB 2.067 44.131 42.059 0.007 0.000 1.259 459 L HN 1.081 nan 8.230 nan 0.000 0.418 460 T N -1.254 113.308 114.554 0.014 0.000 2.930 460 T HA 0.502 4.853 4.350 0.002 0.000 0.290 460 T C 0.240 175.012 174.700 0.119 0.000 1.052 460 T CA -0.869 61.247 62.100 0.026 0.000 1.017 460 T CB 1.692 70.494 68.868 -0.109 0.000 1.137 460 T HN 0.757 nan 8.240 nan 0.000 0.511 461 C N 1.357 120.710 119.300 0.088 0.000 2.633 461 C HA 0.516 4.977 4.460 0.002 0.000 0.345 461 C C 2.110 177.120 174.990 0.034 0.000 1.384 461 C CA -0.541 58.544 59.018 0.111 0.000 2.418 461 C CB -1.185 26.592 27.740 0.063 0.000 2.425 461 C HN 1.036 nan 8.230 nan 0.000 0.705 462 I N 0.783 121.364 120.570 0.017 0.000 2.286 462 I HA -0.201 3.970 4.170 0.002 0.000 0.248 462 I C 2.742 178.691 176.117 -0.278 0.000 1.115 462 I CA 1.695 62.831 61.300 -0.274 0.000 1.392 462 I CB -0.290 37.661 38.000 -0.080 0.000 1.065 462 I HN 0.812 nan 8.210 nan 0.000 0.418 463 Q N -0.243 119.485 119.800 -0.120 0.000 2.020 463 Q HA -0.224 4.117 4.340 0.002 0.000 0.202 463 Q C 2.479 178.434 176.000 -0.076 0.000 0.982 463 Q CA 2.116 57.865 55.803 -0.090 0.000 0.838 463 Q CB -0.323 28.395 28.738 -0.034 0.000 0.899 463 Q HN 0.605 nan 8.270 nan 0.000 0.423 464 C N 0.711 119.992 119.300 -0.032 0.000 2.425 464 C HA -0.137 4.324 4.460 0.002 0.000 0.277 464 C C 3.219 178.218 174.990 0.016 0.000 1.280 464 C CA 1.098 60.145 59.018 0.048 0.000 1.744 464 C CB -1.156 26.649 27.740 0.108 0.000 1.989 464 C HN 0.673 nan 8.230 nan 0.000 0.491 465 S N 1.600 117.194 115.700 -0.177 0.000 2.356 465 S HA -0.084 4.387 4.470 0.002 0.000 0.223 465 S C 2.114 176.565 174.600 -0.248 0.000 1.032 465 S CA 1.799 59.821 58.200 -0.298 0.000 1.005 465 S CB -1.203 61.613 63.200 -0.641 0.000 0.867 465 S HN 0.569 nan 8.310 nan 0.000 0.449 466 G N 1.476 110.092 108.800 -0.306 0.000 2.505 466 G HA2 -0.191 3.771 3.960 0.002 0.000 0.220 466 G HA3 -0.191 3.771 3.960 0.002 0.000 0.220 466 G C 1.462 176.308 174.900 -0.089 0.000 1.145 466 G CA 1.312 46.289 45.100 -0.205 0.000 0.761 466 G HN 0.519 nan 8.290 nan 0.000 0.571 467 V N 0.264 120.158 119.914 -0.034 0.000 2.307 467 V HA -0.190 3.931 4.120 0.002 0.000 0.245 467 V C 2.437 178.522 176.094 -0.015 0.000 1.045 467 V CA 1.935 64.232 62.300 -0.005 0.000 1.024 467 V CB -0.836 31.006 31.823 0.032 0.000 0.651 467 V HN 0.487 nan 8.190 nan 0.000 0.449 468 H N 0.088 119.086 119.070 -0.121 0.000 2.289 468 H HA -0.270 4.287 4.556 0.002 0.000 0.294 468 H C 2.619 177.893 175.328 -0.090 0.000 1.095 468 H CA 2.438 58.396 56.048 -0.150 0.000 1.256 468 H CB -0.040 29.613 29.762 -0.181 0.000 1.359 468 H HN 0.273 nan 8.280 nan 0.000 0.487 469 R N 1.120 121.648 120.500 0.047 0.000 2.103 469 R HA -0.158 4.183 4.340 0.002 0.000 0.242 469 R C 2.004 178.305 176.300 0.001 0.000 1.142 469 R CA 1.833 57.937 56.100 0.007 0.000 0.960 469 R CB -0.019 30.255 30.300 -0.044 0.000 0.858 469 R HN 0.456 nan 8.270 nan 0.000 0.439 470 E N 0.164 120.353 120.200 -0.019 0.000 2.347 470 E HA -0.127 4.224 4.350 0.002 0.000 0.196 470 E C 1.898 178.488 176.600 -0.017 0.000 1.008 470 E CA 0.637 57.025 56.400 -0.021 0.000 0.852 470 E CB 0.036 29.716 29.700 -0.034 0.000 0.783 470 E HN 0.411 nan 8.360 nan 0.000 0.505 471 L N 0.076 121.283 121.223 -0.028 0.000 2.083 471 L HA -0.057 4.284 4.340 0.002 0.000 0.209 471 L C 1.245 178.209 176.870 0.156 0.000 1.083 471 L CA 0.845 55.676 54.840 -0.015 0.000 0.752 471 L CB -0.772 41.227 42.059 -0.100 0.000 0.899 471 L HN 0.197 nan 8.230 nan 0.000 0.433 472 G N -1.258 107.618 108.800 0.128 0.000 2.619 472 G HA2 -0.172 3.789 3.960 0.002 0.000 0.686 472 G HA3 -0.172 3.789 3.960 0.002 0.000 0.686 472 G C 0.241 175.211 174.900 0.117 0.000 1.256 472 G CA -0.392 44.779 45.100 0.119 0.000 0.826 472 G HN 0.063 nan 8.290 nan 0.000 0.619 473 V N -1.242 118.698 119.914 0.044 0.000 2.594 473 V HA -0.120 4.001 4.120 0.002 0.000 0.253 473 V C 2.642 178.714 176.094 -0.037 0.000 1.069 473 V CA 2.557 64.862 62.300 0.008 0.000 1.082 473 V CB -0.783 31.031 31.823 -0.014 0.000 0.680 473 V HN 0.748 nan 8.190 nan 0.000 0.469 474 R N -0.285 120.151 120.500 -0.107 0.000 2.105 474 R HA -0.013 4.328 4.340 0.002 0.000 0.239 474 R C 2.020 178.111 176.300 -0.349 0.000 1.135 474 R CA 2.384 58.303 56.100 -0.303 0.000 0.967 474 R CB -0.418 29.556 30.300 -0.543 0.000 0.861 474 R HN 0.615 nan 8.270 nan 0.000 0.442 475 F N -1.868 118.105 119.950 0.038 0.000 2.437 475 F HA 0.230 4.758 4.527 0.002 0.000 0.288 475 F C 0.698 176.531 175.800 0.055 0.000 1.085 475 F CA 0.018 58.062 58.000 0.074 0.000 1.430 475 F CB 0.589 39.605 39.000 0.027 0.000 1.120 475 F HN -0.205 nan 8.300 nan 0.000 0.556 476 S N -0.265 115.544 115.700 0.181 0.000 2.563 476 S HA 0.482 4.953 4.470 0.002 0.000 0.279 476 S C -1.312 173.343 174.600 0.091 0.000 1.155 476 S CA -0.762 57.516 58.200 0.130 0.000 0.928 476 S CB 0.909 64.202 63.200 0.155 0.000 1.107 476 S HN 0.086 nan 8.310 nan 0.000 0.462 477 R N 3.402 123.941 120.500 0.064 0.000 2.388 477 R HA 0.439 4.781 4.340 0.002 0.000 0.314 477 R C -0.974 175.360 176.300 0.058 0.000 0.959 477 R CA -0.798 55.331 56.100 0.048 0.000 0.851 477 R CB 1.336 31.649 30.300 0.023 0.000 1.168 477 R HN 0.442 nan 8.270 nan 0.000 0.472 478 M N 3.050 122.699 119.600 0.083 0.000 2.113 478 M HA 0.295 4.777 4.480 0.002 0.000 0.352 478 M C -0.297 176.136 176.300 0.222 0.000 1.170 478 M CA -0.115 55.271 55.300 0.144 0.000 1.053 478 M CB 1.210 33.887 32.600 0.129 0.000 1.601 478 M HN 0.422 nan 8.290 nan 0.000 0.459 479 Q N 0.775 120.687 119.800 0.187 0.000 2.356 479 Q HA 0.403 4.745 4.340 0.002 0.000 0.270 479 Q C -0.540 175.367 176.000 -0.155 0.000 1.058 479 Q CA -0.547 55.309 55.803 0.089 0.000 0.802 479 Q CB 2.681 31.419 28.738 -0.000 0.000 1.303 479 Q HN 0.702 nan 8.270 nan 0.000 0.444 480 S N 2.367 117.685 115.700 -0.637 0.000 2.488 480 S HA 0.064 4.535 4.470 0.002 0.000 0.278 480 S C 1.059 175.327 174.600 -0.553 0.000 1.259 480 S CA -0.500 57.010 58.200 -1.150 0.000 1.061 480 S CB 0.310 62.524 63.200 -1.643 0.000 0.910 480 S HN 0.584 nan 8.310 nan 0.000 0.491 481 L N 5.561 126.525 121.223 -0.432 0.000 2.129 481 L HA -0.062 4.280 4.340 0.002 0.000 0.212 481 L C 2.583 179.315 176.870 -0.231 0.000 1.087 481 L CA 1.948 56.634 54.840 -0.256 0.000 0.757 481 L CB -1.622 40.320 42.059 -0.195 0.000 0.896 481 L HN 0.753 nan 8.230 nan 0.000 0.434 482 T N -1.495 112.883 114.554 -0.293 0.000 2.901 482 T HA 0.049 4.400 4.350 0.002 0.000 0.252 482 T C 1.860 176.446 174.700 -0.189 0.000 1.035 482 T CA 0.798 62.771 62.100 -0.210 0.000 1.142 482 T CB 0.070 68.816 68.868 -0.204 0.000 0.869 482 T HN 0.180 nan 8.240 nan 0.000 0.442 483 L N -0.092 120.976 121.223 -0.258 0.000 2.470 483 L HA 0.283 4.624 4.340 0.002 0.000 0.219 483 L C 0.073 176.857 176.870 -0.143 0.000 1.071 483 L CA 0.279 55.011 54.840 -0.179 0.000 0.850 483 L CB 0.176 42.127 42.059 -0.180 0.000 1.040 483 L HN 0.101 nan 8.230 nan 0.000 0.475 484 D N 0.494 120.786 120.400 -0.180 0.000 2.228 484 D HA 0.311 4.952 4.640 0.002 0.000 0.247 484 D C -0.619 175.627 176.300 -0.090 0.000 0.995 484 D CA -0.499 53.431 54.000 -0.117 0.000 0.903 484 D CB 2.621 43.348 40.800 -0.121 0.000 1.205 484 D HN -0.273 nan 8.370 nan 0.000 0.459 485 L N 1.939 123.128 121.223 -0.058 0.000 2.433 485 L HA 0.244 4.585 4.340 0.002 0.000 0.275 485 L C -1.017 175.828 176.870 -0.042 0.000 1.128 485 L CA 0.498 55.312 54.840 -0.044 0.000 0.875 485 L CB -0.410 41.631 42.059 -0.030 0.000 1.171 485 L HN 0.228 nan 8.230 nan 0.000 0.463 486 L N 4.570 125.767 121.223 -0.043 0.000 2.388 486 L HA 0.848 5.190 4.340 0.002 0.000 0.264 486 L C 0.342 177.198 176.870 -0.024 0.000 0.998 486 L CA -0.540 54.278 54.840 -0.036 0.000 0.817 486 L CB 2.091 44.119 42.059 -0.051 0.000 1.338 486 L HN 0.691 nan 8.230 nan 0.000 0.414 487 G N 0.229 109.020 108.800 -0.015 0.000 2.816 487 G HA2 0.564 4.525 3.960 0.002 0.000 0.288 487 G HA3 0.564 4.525 3.960 0.002 0.000 0.288 487 G C -2.505 172.390 174.900 -0.008 0.000 1.334 487 G CA -1.148 43.947 45.100 -0.008 0.000 0.978 487 G HN 0.366 nan 8.290 nan 0.000 0.493 488 P HA -0.051 nan 4.420 nan 0.000 0.218 488 P C 2.090 179.390 177.300 0.000 0.000 1.148 488 P CA 1.347 64.445 63.100 -0.003 0.000 0.822 488 P CB 0.289 31.988 31.700 -0.001 0.000 0.784 489 S N -0.266 115.436 115.700 0.003 0.000 2.359 489 S HA -0.194 4.277 4.470 0.002 0.000 0.224 489 S C 1.750 176.353 174.600 0.005 0.000 1.035 489 S CA 1.379 59.583 58.200 0.006 0.000 1.018 489 S CB -0.865 62.340 63.200 0.010 0.000 0.876 489 S HN 0.247 nan 8.310 nan 0.000 0.448 490 E N 0.614 120.814 120.200 0.001 0.000 2.331 490 E HA -0.031 4.320 4.350 0.002 0.000 0.199 490 E C 1.421 178.020 176.600 -0.002 0.000 1.008 490 E CA 0.629 57.027 56.400 -0.003 0.000 0.843 490 E CB -0.077 29.617 29.700 -0.010 0.000 0.761 490 E HN 0.454 nan 8.360 nan 0.000 0.507 491 L N -0.445 120.777 121.223 -0.002 0.000 2.616 491 L HA 0.100 4.442 4.340 0.002 0.000 0.229 491 L C 1.736 178.611 176.870 0.008 0.000 1.110 491 L CA -0.222 54.617 54.840 -0.002 0.000 0.884 491 L CB 0.019 42.073 42.059 -0.008 0.000 1.115 491 L HN 0.184 nan 8.230 nan 0.000 0.481 492 L N 0.567 121.798 121.223 0.012 0.000 2.013 492 L HA -0.237 4.104 4.340 0.002 0.000 0.212 492 L C 2.227 179.116 176.870 0.031 0.000 1.073 492 L CA 2.081 56.932 54.840 0.019 0.000 0.753 492 L CB -0.367 41.704 42.059 0.020 0.000 0.890 492 L HN 0.154 nan 8.230 nan 0.000 0.432 493 L N -0.975 120.274 121.223 0.043 0.000 2.072 493 L HA -0.111 4.230 4.340 0.002 0.000 0.205 493 L C 2.639 179.542 176.870 0.055 0.000 1.079 493 L CA 1.063 55.944 54.840 0.068 0.000 0.752 493 L CB -0.739 41.385 42.059 0.108 0.000 0.906 493 L HN 0.388 nan 8.230 nan 0.000 0.436 494 A N 0.027 122.867 122.820 0.034 0.000 1.902 494 A HA -0.186 4.135 4.320 0.002 0.000 0.217 494 A C 2.183 179.780 177.584 0.022 0.000 1.181 494 A CA 1.435 53.485 52.037 0.022 0.000 0.623 494 A CB -0.752 18.251 19.000 0.004 0.000 0.818 494 A HN 0.381 nan 8.150 nan 0.000 0.443 495 L N -0.423 120.811 121.223 0.018 0.000 2.353 495 L HA -0.123 4.218 4.340 0.002 0.000 0.220 495 L C 1.436 178.319 176.870 0.021 0.000 1.133 495 L CA 0.935 55.784 54.840 0.016 0.000 0.798 495 L CB -0.261 41.804 42.059 0.011 0.000 0.922 495 L HN 0.450 nan 8.230 nan 0.000 0.445 496 N N -1.817 116.901 118.700 0.029 0.000 2.159 496 N HA 0.102 4.843 4.740 0.002 0.000 0.217 496 N C 0.985 176.519 175.510 0.040 0.000 1.223 496 N CA 0.115 53.182 53.050 0.029 0.000 0.896 496 N CB 1.016 39.517 38.487 0.024 0.000 1.064 496 N HN 0.209 nan 8.380 nan 0.000 0.518 497 M N 0.175 119.810 119.600 0.058 0.000 2.586 497 M HA 0.446 4.927 4.480 0.002 0.000 0.150 497 M C -0.082 176.272 176.300 0.090 0.000 1.550 497 M CA 0.922 56.276 55.300 0.090 0.000 1.553 497 M CB 0.068 32.745 32.600 0.129 0.000 0.785 497 M HN 0.065 nan 8.290 nan 0.000 0.609 498 G N 0.807 109.659 108.800 0.087 0.000 2.663 498 G HA2 -0.177 3.784 3.960 0.002 0.000 0.686 498 G HA3 -0.177 3.784 3.960 0.002 0.000 0.686 498 G C -0.403 174.572 174.900 0.126 0.000 1.246 498 G CA -0.184 44.963 45.100 0.078 0.000 0.795 498 G HN 0.633 nan 8.290 nan 0.000 0.627 499 N N -0.231 118.535 118.700 0.110 0.000 2.084 499 N HA -0.104 4.638 4.740 0.002 0.000 0.190 499 N C 2.515 178.136 175.510 0.185 0.000 1.030 499 N CA 2.183 55.327 53.050 0.157 0.000 0.849 499 N CB -0.533 38.025 38.487 0.117 0.000 1.012 499 N HN 0.673 nan 8.380 nan 0.000 0.423 500 T N 0.724 115.354 114.554 0.125 0.000 2.674 500 T HA -0.053 4.298 4.350 0.002 0.000 0.265 500 T C 2.173 176.937 174.700 0.106 0.000 1.039 500 T CA 1.341 63.502 62.100 0.101 0.000 1.150 500 T CB -0.366 68.541 68.868 0.066 0.000 0.864 500 T HN 0.171 nan 8.240 nan 0.000 0.427 501 S N 1.070 116.835 115.700 0.108 0.000 2.359 501 S HA -0.132 4.339 4.470 0.002 0.000 0.222 501 S C 1.658 176.335 174.600 0.130 0.000 1.038 501 S CA 1.452 59.710 58.200 0.097 0.000 1.051 501 S CB -0.646 62.608 63.200 0.091 0.000 0.944 501 S HN 0.483 nan 8.310 nan 0.000 0.433 502 F N 2.959 122.940 119.950 0.053 0.000 2.095 502 F HA -0.157 4.372 4.527 0.002 0.000 0.298 502 F C 2.067 177.910 175.800 0.072 0.000 1.104 502 F CA 1.487 59.533 58.000 0.077 0.000 1.232 502 F CB -0.422 38.657 39.000 0.133 0.000 0.987 502 F HN 0.127 nan 8.300 nan 0.000 0.475 503 N N 0.492 119.325 118.700 0.221 0.000 2.309 503 N HA -0.172 4.570 4.740 0.002 0.000 0.182 503 N C 1.815 177.331 175.510 0.011 0.000 1.018 503 N CA 1.133 54.249 53.050 0.111 0.000 0.876 503 N CB -0.450 38.140 38.487 0.171 0.000 0.972 503 N HN 0.506 nan 8.380 nan 0.000 0.434 504 E N 0.129 120.336 120.200 0.012 0.000 2.097 504 E HA -0.139 4.213 4.350 0.002 0.000 0.196 504 E C 1.490 178.061 176.600 -0.048 0.000 1.000 504 E CA 1.039 57.434 56.400 -0.009 0.000 0.804 504 E CB 0.268 29.969 29.700 0.001 0.000 0.740 504 E HN 0.075 nan 8.360 nan 0.000 0.454 505 V N 0.251 120.103 119.914 -0.104 0.000 2.426 505 V HA -0.142 3.979 4.120 0.002 0.000 0.242 505 V C 2.117 178.105 176.094 -0.176 0.000 1.036 505 V CA 1.063 63.276 62.300 -0.144 0.000 1.044 505 V CB -0.145 31.559 31.823 -0.199 0.000 0.688 505 V HN 0.337 nan 8.190 nan 0.000 0.462 506 M N -0.306 119.126 119.600 -0.280 0.000 2.506 506 M HA 0.103 4.584 4.480 0.002 0.000 0.260 506 M C 0.985 177.250 176.300 -0.058 0.000 1.104 506 M CA 1.096 56.227 55.300 -0.281 0.000 1.112 506 M CB -0.504 31.729 32.600 -0.612 0.000 1.401 506 M HN 0.406 nan 8.290 nan 0.000 0.473 507 E N -0.274 119.923 120.200 -0.004 0.000 2.887 507 E HA 0.315 4.666 4.350 0.002 0.000 0.206 507 E C 1.143 177.775 176.600 0.053 0.000 0.983 507 E CA -0.178 56.271 56.400 0.082 0.000 1.141 507 E CB 0.507 30.253 29.700 0.076 0.000 1.061 507 E HN 0.257 nan 8.360 nan 0.000 0.468 508 A N 0.836 123.671 122.820 0.024 0.000 2.015 508 A HA -0.164 4.157 4.320 0.002 0.000 0.219 508 A C 1.957 179.557 177.584 0.027 0.000 1.163 508 A CA 0.946 52.989 52.037 0.009 0.000 0.646 508 A CB 0.041 19.032 19.000 -0.014 0.000 0.806 508 A HN 0.085 nan 8.150 nan 0.000 0.448 509 Q N -0.919 118.922 119.800 0.067 0.000 2.444 509 Q HA 0.153 4.495 4.340 0.002 0.000 0.206 509 Q C -0.273 175.775 176.000 0.081 0.000 0.948 509 Q CA 0.101 55.952 55.803 0.080 0.000 0.946 509 Q CB -0.342 28.465 28.738 0.115 0.000 1.027 509 Q HN 0.476 nan 8.270 nan 0.000 0.513 510 L N 3.324 124.578 121.223 0.053 0.000 2.349 510 L HA 0.237 4.578 4.340 0.002 0.000 0.275 510 L C -1.972 174.844 176.870 -0.091 0.000 1.115 510 L CA -1.684 53.142 54.840 -0.023 0.000 0.820 510 L CB 0.489 42.508 42.059 -0.068 0.000 1.135 510 L HN -0.024 nan 8.230 nan 0.000 0.445 511 P HA 0.149 nan 4.420 nan 0.000 0.272 511 P C 0.348 177.444 177.300 -0.339 0.000 1.230 511 P CA -0.293 62.619 63.100 -0.314 0.000 0.788 511 P CB 0.716 32.048 31.700 -0.613 0.000 0.949 512 S N 0.359 115.921 115.700 -0.230 0.000 2.407 512 S HA -0.201 4.270 4.470 0.002 0.000 0.235 512 S C 1.581 176.122 174.600 -0.100 0.000 1.036 512 S CA 1.480 59.610 58.200 -0.117 0.000 1.013 512 S CB -1.020 62.161 63.200 -0.032 0.000 0.820 512 S HN 0.704 nan 8.310 nan 0.000 0.476 513 H N -0.744 118.315 119.070 -0.019 0.000 2.547 513 H HA 0.363 4.920 4.556 0.002 0.000 0.266 513 H C 1.587 176.888 175.328 -0.046 0.000 0.988 513 H CA 0.691 56.723 56.048 -0.027 0.000 1.147 513 H CB -0.287 29.463 29.762 -0.021 0.000 1.365 513 H HN 0.467 nan 8.280 nan 0.000 0.589 514 G N 0.359 109.054 108.800 -0.176 0.000 2.317 514 G HA2 -0.301 3.660 3.960 0.002 0.000 0.227 514 G HA3 -0.301 3.660 3.960 0.002 0.000 0.227 514 G C 1.141 175.955 174.900 -0.144 0.000 1.042 514 G CA 0.748 45.767 45.100 -0.135 0.000 0.623 514 G HN 1.079 nan 8.290 nan 0.000 0.509 515 G N 1.321 110.116 108.800 -0.010 0.000 2.629 515 G HA2 -0.203 3.758 3.960 0.002 0.000 0.313 515 G HA3 -0.203 3.758 3.960 0.002 0.000 0.313 515 G C -0.232 174.660 174.900 -0.014 0.000 1.217 515 G CA 1.862 46.995 45.100 0.054 0.000 0.994 515 G HN 1.341 nan 8.290 nan 0.000 0.549 516 P HA 0.154 nan 4.420 nan 0.000 0.249 516 P C 0.524 177.626 177.300 -0.331 0.000 1.229 516 P CA 0.617 63.683 63.100 -0.056 0.000 0.788 516 P CB 0.068 31.845 31.700 0.128 0.000 1.072 517 K N 2.626 122.675 120.400 -0.585 0.000 2.447 517 K HA 0.116 4.438 4.320 0.002 0.000 0.281 517 K C -1.817 174.438 176.600 -0.574 0.000 1.031 517 K CA -1.414 54.225 56.287 -1.080 0.000 1.019 517 K CB 0.273 32.359 32.500 -0.689 0.000 0.918 517 K HN 0.066 nan 8.250 nan 0.000 0.476 518 P HA -0.007 nan 4.420 nan 0.000 0.273 518 P C -0.832 176.373 177.300 -0.159 0.000 1.250 518 P CA -0.404 62.561 63.100 -0.226 0.000 0.793 518 P CB 1.032 32.653 31.700 -0.132 0.000 1.011 519 S N -1.324 114.324 115.700 -0.087 0.000 2.759 519 S HA 0.581 5.052 4.470 0.002 0.000 0.310 519 S C 1.346 175.928 174.600 -0.029 0.000 1.123 519 S CA -0.135 58.033 58.200 -0.054 0.000 0.959 519 S CB 0.949 64.124 63.200 -0.042 0.000 1.172 519 S HN 0.453 nan 8.310 nan 0.000 0.539 520 A N 0.758 123.569 122.820 -0.015 0.000 1.986 520 A HA -0.097 4.224 4.320 0.002 0.000 0.220 520 A C 1.815 179.397 177.584 -0.003 0.000 1.171 520 A CA 1.705 53.740 52.037 -0.002 0.000 0.640 520 A CB -0.797 18.206 19.000 0.004 0.000 0.811 520 A HN 0.882 nan 8.150 nan 0.000 0.451 521 E N 0.221 120.416 120.200 -0.008 0.000 2.476 521 E HA 0.166 4.517 4.350 0.002 0.000 0.196 521 E C -0.020 176.575 176.600 -0.008 0.000 1.029 521 E CA -0.037 56.359 56.400 -0.006 0.000 0.896 521 E CB -0.444 29.252 29.700 -0.006 0.000 1.012 521 E HN 0.297 nan 8.360 nan 0.000 0.475 522 S N 3.278 118.970 115.700 -0.012 0.000 2.563 522 S HA -0.015 4.456 4.470 0.002 0.000 0.284 522 S C 0.360 174.957 174.600 -0.004 0.000 1.331 522 S CA -0.115 58.078 58.200 -0.012 0.000 1.047 522 S CB 0.431 63.619 63.200 -0.021 0.000 0.859 522 S HN 0.413 nan 8.310 nan 0.000 0.514 523 D N 1.775 122.174 120.400 -0.001 0.000 2.382 523 D HA -0.060 4.582 4.640 0.002 0.000 0.240 523 D C 1.088 177.393 176.300 0.008 0.000 1.146 523 D CA -0.477 53.524 54.000 0.002 0.000 0.897 523 D CB 0.427 41.229 40.800 0.003 0.000 1.197 523 D HN 0.379 nan 8.370 nan 0.000 0.432 524 M N 2.468 122.072 119.600 0.006 0.000 2.202 524 M HA -0.002 4.479 4.480 0.002 0.000 0.262 524 M C 1.935 178.246 176.300 0.019 0.000 1.063 524 M CA 1.931 57.237 55.300 0.009 0.000 1.097 524 M CB -0.986 31.614 32.600 -0.001 0.000 1.382 524 M HN 0.661 nan 8.290 nan 0.000 0.413 525 G N -1.576 107.234 108.800 0.017 0.000 2.421 525 G HA2 -0.200 3.762 3.960 0.002 0.000 0.216 525 G HA3 -0.200 3.762 3.960 0.002 0.000 0.216 525 G C 1.462 176.386 174.900 0.040 0.000 1.171 525 G CA 1.363 46.477 45.100 0.023 0.000 0.775 525 G HN 0.473 nan 8.290 nan 0.000 0.543 526 T N -0.017 114.561 114.554 0.040 0.000 2.746 526 T HA -0.086 4.265 4.350 0.002 0.000 0.267 526 T C 2.336 177.090 174.700 0.090 0.000 1.039 526 T CA 1.325 63.458 62.100 0.056 0.000 1.142 526 T CB -0.097 68.788 68.868 0.027 0.000 0.866 526 T HN 0.290 nan 8.240 nan 0.000 0.444 527 R N 0.641 121.184 120.500 0.071 0.000 2.075 527 R HA 0.008 4.349 4.340 0.002 0.000 0.232 527 R C 2.629 179.014 176.300 0.140 0.000 1.126 527 R CA 1.140 57.301 56.100 0.102 0.000 0.963 527 R CB -0.053 30.285 30.300 0.063 0.000 0.858 527 R HN 0.269 nan 8.270 nan 0.000 0.435 528 R N 0.218 120.769 120.500 0.086 0.000 2.073 528 R HA -0.131 4.210 4.340 0.002 0.000 0.234 528 R C 1.815 178.161 176.300 0.077 0.000 1.134 528 R CA 1.884 58.022 56.100 0.063 0.000 0.952 528 R CB -0.285 30.030 30.300 0.026 0.000 0.850 528 R HN 0.297 nan 8.270 nan 0.000 0.433 529 D N -0.460 119.996 120.400 0.094 0.000 2.117 529 D HA -0.187 4.454 4.640 0.002 0.000 0.197 529 D C 1.608 178.006 176.300 0.163 0.000 0.987 529 D CA 1.116 55.175 54.000 0.098 0.000 0.829 529 D CB -0.344 40.516 40.800 0.100 0.000 0.961 529 D HN 0.200 nan 8.370 nan 0.000 0.460 530 Y N 1.235 121.596 120.300 0.103 0.000 2.114 530 Y HA -0.143 4.408 4.550 0.002 0.000 0.284 530 Y C 2.243 178.272 175.900 0.216 0.000 1.143 530 Y CA 1.320 59.517 58.100 0.163 0.000 1.135 530 Y CB -0.432 38.073 38.460 0.074 0.000 0.980 530 Y HN -0.104 nan 8.280 nan 0.000 0.499 531 I N -0.236 120.461 120.570 0.212 0.000 2.208 531 I HA -0.401 3.770 4.170 0.002 0.000 0.245 531 I C 2.442 178.605 176.117 0.076 0.000 1.097 531 I CA 1.718 63.131 61.300 0.189 0.000 1.363 531 I CB -0.384 37.735 38.000 0.199 0.000 1.051 531 I HN 0.350 nan 8.210 nan 0.000 0.413 532 M N 0.137 119.727 119.600 -0.017 0.000 2.086 532 M HA -0.204 4.277 4.480 0.002 0.000 0.261 532 M C 2.638 178.842 176.300 -0.160 0.000 1.067 532 M CA 2.044 57.273 55.300 -0.119 0.000 1.116 532 M CB -0.640 31.890 32.600 -0.115 0.000 1.348 532 M HN 0.317 nan 8.290 nan 0.000 0.407 533 A N 0.710 123.454 122.820 -0.126 0.000 1.908 533 A HA -0.239 4.082 4.320 0.002 0.000 0.218 533 A C 2.175 179.555 177.584 -0.341 0.000 1.181 533 A CA 2.268 54.162 52.037 -0.238 0.000 0.627 533 A CB -0.738 18.173 19.000 -0.148 0.000 0.818 533 A HN 0.511 nan 8.150 nan 0.000 0.445 534 K N -1.970 118.308 120.400 -0.204 0.000 2.025 534 K HA -0.134 4.187 4.320 0.002 0.000 0.207 534 K C 1.646 178.107 176.600 -0.231 0.000 1.049 534 K CA 1.745 57.904 56.287 -0.214 0.000 0.933 534 K CB -0.283 31.984 32.500 -0.389 0.000 0.714 534 K HN 0.553 nan 8.250 nan 0.000 0.438 535 Y N -0.625 119.638 120.300 -0.062 0.000 2.503 535 Y HA 0.054 4.606 4.550 0.002 0.000 0.277 535 Y C 1.893 177.608 175.900 -0.307 0.000 1.102 535 Y CA 0.004 58.103 58.100 -0.002 0.000 1.261 535 Y CB 0.598 39.051 38.460 -0.011 0.000 1.096 535 Y HN -0.145 nan 8.280 nan 0.000 0.546 536 V N -0.201 119.488 119.914 -0.375 0.000 2.490 536 V HA -0.123 3.998 4.120 0.002 0.000 0.238 536 V C 1.981 177.773 176.094 -0.503 0.000 1.056 536 V CA 1.729 63.681 62.300 -0.580 0.000 1.075 536 V CB -0.187 31.213 31.823 -0.704 0.000 0.746 536 V HN 0.316 nan 8.190 nan 0.000 0.479 537 E N -1.042 118.915 120.200 -0.405 0.000 2.435 537 E HA -0.183 4.168 4.350 0.002 0.000 0.195 537 E C 0.247 176.662 176.600 -0.308 0.000 1.029 537 E CA 0.171 56.371 56.400 -0.332 0.000 0.865 537 E CB 0.013 29.548 29.700 -0.275 0.000 0.833 537 E HN 0.705 nan 8.360 nan 0.000 0.510 538 H N -0.131 118.791 119.070 -0.247 0.000 2.713 538 H HA -0.179 4.378 4.556 0.002 0.000 0.311 538 H C 1.014 176.125 175.328 -0.363 0.000 1.175 538 H CA 1.168 57.058 56.048 -0.264 0.000 1.143 538 H CB -1.677 27.957 29.762 -0.213 0.000 1.434 538 H HN 0.375 nan 8.280 nan 0.000 0.418 539 R N -0.036 120.155 120.500 -0.516 0.000 2.152 539 R HA -0.067 4.274 4.340 0.002 0.000 0.232 539 R C 1.255 177.134 176.300 -0.701 0.000 1.117 539 R CA 1.580 57.233 56.100 -0.746 0.000 0.981 539 R CB 0.021 29.612 30.300 -1.181 0.000 0.870 539 R HN 0.261 nan 8.270 nan 0.000 0.451 540 F N -0.220 119.679 119.950 -0.084 0.000 2.678 540 F HA 0.397 4.926 4.527 0.002 0.000 0.305 540 F C 0.782 176.536 175.800 -0.077 0.000 1.090 540 F CA -0.556 57.404 58.000 -0.067 0.000 1.272 540 F CB 0.329 39.296 39.000 -0.055 0.000 1.060 540 F HN -0.045 nan 8.300 nan 0.000 0.576 541 A N 1.358 124.162 122.820 -0.027 0.000 2.371 541 A HA 0.352 4.673 4.320 0.002 0.000 0.257 541 A C 0.508 178.055 177.584 -0.061 0.000 1.089 541 A CA -0.569 51.423 52.037 -0.075 0.000 0.794 541 A CB 0.184 19.084 19.000 -0.166 0.000 1.029 541 A HN 0.381 nan 8.150 nan 0.000 0.488 542 R N 1.209 121.671 120.500 -0.063 0.000 2.504 542 R HA 0.044 4.385 4.340 0.002 0.000 0.291 542 R C -0.151 176.116 176.300 -0.056 0.000 0.974 542 R CA 0.512 56.583 56.100 -0.049 0.000 1.077 542 R CB 0.152 30.425 30.300 -0.046 0.000 0.926 542 R HN 0.748 nan 8.270 nan 0.000 0.407 543 R N 3.397 123.872 120.500 -0.041 0.000 2.390 543 R HA 0.131 4.472 4.340 0.002 0.000 0.291 543 R C 0.247 176.529 176.300 -0.029 0.000 1.070 543 R CA -0.412 55.664 56.100 -0.040 0.000 1.014 543 R CB 1.236 31.517 30.300 -0.033 0.000 1.007 543 R HN 0.790 nan 8.270 nan 0.000 0.466 544 C N 0.931 120.215 119.300 -0.027 0.000 3.060 544 C HA 0.172 4.634 4.460 0.002 0.000 0.548 544 C C 0.105 175.091 174.990 -0.007 0.000 1.317 544 C CA 0.556 59.565 59.018 -0.014 0.000 2.592 544 C CB 0.180 27.915 27.740 -0.009 0.000 3.519 544 C HN 0.998 nan 8.230 nan 0.000 0.524 549 Q N 0.280 120.125 119.800 0.074 0.000 2.226 549 Q HA -0.085 4.256 4.340 0.002 0.000 0.204 549 Q C 2.112 178.182 176.000 0.116 0.000 0.975 549 Q CA 1.380 57.225 55.803 0.069 0.000 0.866 549 Q CB 0.168 28.902 28.738 -0.006 0.000 0.915 549 Q HN 0.316 nan 8.270 nan 0.000 0.440 550 R N 0.126 120.682 120.500 0.094 0.000 2.083 550 R HA -0.165 4.176 4.340 0.002 0.000 0.237 550 R C 2.259 178.632 176.300 0.120 0.000 1.137 550 R CA 1.083 57.237 56.100 0.090 0.000 0.951 550 R CB -0.251 30.090 30.300 0.068 0.000 0.851 550 R HN 0.138 nan 8.270 nan 0.000 0.434 551 L N 0.253 121.561 121.223 0.142 0.000 2.056 551 L HA -0.186 4.155 4.340 0.002 0.000 0.207 551 L C 1.919 178.880 176.870 0.152 0.000 1.078 551 L CA 1.644 56.570 54.840 0.143 0.000 0.749 551 L CB -0.830 41.331 42.059 0.169 0.000 0.901 551 L HN 0.387 nan 8.230 nan 0.000 0.433 552 W N 0.246 121.557 121.300 0.017 0.000 2.333 552 W HA -0.264 4.397 4.660 0.002 0.000 0.316 552 W C 2.086 178.605 176.519 -0.001 0.000 1.215 552 W CA 2.390 59.738 57.345 0.005 0.000 1.278 552 W CB -0.832 28.632 29.460 0.007 0.000 1.154 552 W HN 0.178 nan 8.180 nan 0.000 0.486 553 T N 1.464 116.228 114.554 0.351 0.000 2.652 553 T HA -0.181 4.170 4.350 0.002 0.000 0.267 553 T C 2.111 176.868 174.700 0.094 0.000 1.039 553 T CA 2.559 64.790 62.100 0.219 0.000 1.153 553 T CB -0.937 68.023 68.868 0.153 0.000 0.863 553 T HN 0.221 nan 8.240 nan 0.000 0.428 554 A N 1.216 124.076 122.820 0.067 0.000 1.873 554 A HA -0.133 4.188 4.320 0.002 0.000 0.218 554 A C 2.297 179.865 177.584 -0.026 0.000 1.193 554 A CA 1.720 53.767 52.037 0.018 0.000 0.629 554 A CB -0.955 18.057 19.000 0.020 0.000 0.826 554 A HN 0.544 nan 8.150 nan 0.000 0.447 555 I N -0.517 120.016 120.570 -0.062 0.000 2.142 555 I HA -0.344 3.827 4.170 0.002 0.000 0.240 555 I C 2.568 178.604 176.117 -0.135 0.000 1.078 555 I CA 1.496 62.716 61.300 -0.133 0.000 1.343 555 I CB -0.609 37.262 38.000 -0.216 0.000 1.046 555 I HN 0.406 nan 8.210 nan 0.000 0.405 556 C N 0.846 120.059 119.300 -0.144 0.000 2.411 556 C HA -0.124 4.337 4.460 0.002 0.000 0.279 556 C C 2.409 177.380 174.990 -0.032 0.000 1.288 556 C CA 0.675 59.639 59.018 -0.090 0.000 1.764 556 C CB -1.538 26.183 27.740 -0.032 0.000 1.974 556 C HN 0.539 nan 8.230 nan 0.000 0.498 557 N N 0.597 119.291 118.700 -0.010 0.000 2.550 557 N HA -0.038 4.704 4.740 0.002 0.000 0.186 557 N C 0.596 176.094 175.510 -0.021 0.000 1.110 557 N CA 0.471 53.518 53.050 -0.005 0.000 0.912 557 N CB -0.371 38.121 38.487 0.008 0.000 0.968 557 N HN 0.533 nan 8.380 nan 0.000 0.448 558 R N 0.045 120.521 120.500 -0.039 0.000 3.531 558 R HA -0.156 4.186 4.340 0.002 0.000 0.280 558 R C -0.859 175.417 176.300 -0.039 0.000 1.130 558 R CA 0.444 56.518 56.100 -0.043 0.000 0.757 558 R CB -2.277 28.003 30.300 -0.034 0.000 1.218 558 R HN 0.166 nan 8.270 nan 0.000 0.454 559 D N 1.162 121.538 120.400 -0.040 0.000 2.468 559 D HA 0.091 4.732 4.640 0.002 0.000 0.218 559 D C 1.057 177.319 176.300 -0.063 0.000 1.155 559 D CA -0.372 53.605 54.000 -0.038 0.000 0.924 559 D CB 0.807 41.593 40.800 -0.023 0.000 1.029 559 D HN 0.130 nan 8.370 nan 0.000 0.515 560 L N 4.584 125.762 121.223 -0.076 0.000 2.042 560 L HA -0.136 4.205 4.340 0.002 0.000 0.210 560 L C 1.811 178.578 176.870 -0.171 0.000 1.076 560 L CA 1.717 56.478 54.840 -0.130 0.000 0.749 560 L CB -0.346 41.651 42.059 -0.104 0.000 0.893 560 L HN 0.489 nan 8.230 nan 0.000 0.432 561 L N -1.353 119.806 121.223 -0.107 0.000 2.083 561 L HA -0.182 4.160 4.340 0.002 0.000 0.209 561 L C 2.480 179.299 176.870 -0.086 0.000 1.083 561 L CA 1.298 56.078 54.840 -0.101 0.000 0.752 561 L CB -0.704 41.321 42.059 -0.057 0.000 0.899 561 L HN 0.232 nan 8.230 nan 0.000 0.433 562 S N -0.529 115.138 115.700 -0.054 0.000 2.382 562 S HA -0.130 4.341 4.470 0.002 0.000 0.228 562 S C 2.033 176.637 174.600 0.006 0.000 1.027 562 S CA 1.017 59.206 58.200 -0.019 0.000 0.991 562 S CB -0.104 63.096 63.200 -0.001 0.000 0.823 562 S HN 0.160 nan 8.310 nan 0.000 0.469 563 V N 1.838 121.733 119.914 -0.033 0.000 2.295 563 V HA -0.143 3.978 4.120 0.002 0.000 0.246 563 V C 2.244 178.376 176.094 0.063 0.000 1.049 563 V CA 1.576 63.891 62.300 0.024 0.000 1.024 563 V CB -0.682 31.085 31.823 -0.094 0.000 0.648 563 V HN 0.394 nan 8.190 nan 0.000 0.447 564 L N 0.470 121.559 121.223 -0.222 0.000 2.043 564 L HA -0.246 4.096 4.340 0.002 0.000 0.212 564 L C 2.464 179.371 176.870 0.060 0.000 1.075 564 L CA 2.523 57.256 54.840 -0.179 0.000 0.752 564 L CB -0.679 41.201 42.059 -0.299 0.000 0.891 564 L HN 0.473 nan 8.230 nan 0.000 0.432 565 E N -0.785 119.413 120.200 -0.003 0.000 2.085 565 E HA -0.255 4.096 4.350 0.002 0.000 0.194 565 E C 2.072 178.694 176.600 0.036 0.000 0.994 565 E CA 1.157 57.551 56.400 -0.010 0.000 0.801 565 E CB -0.193 29.493 29.700 -0.023 0.000 0.743 565 E HN 0.655 nan 8.360 nan 0.000 0.453 566 A N 0.638 123.537 122.820 0.131 0.000 1.902 566 A HA -0.175 4.146 4.320 0.002 0.000 0.217 566 A C 1.998 179.645 177.584 0.104 0.000 1.181 566 A CA 1.305 53.435 52.037 0.156 0.000 0.623 566 A CB -0.911 18.267 19.000 0.296 0.000 0.818 566 A HN 0.535 nan 8.150 nan 0.000 0.443 567 F N 1.218 121.203 119.950 0.060 0.000 2.161 567 F HA -0.087 4.441 4.527 0.002 0.000 0.300 567 F C 2.332 178.052 175.800 -0.134 0.000 1.089 567 F CA 1.322 59.285 58.000 -0.061 0.000 1.282 567 F CB -0.317 38.872 39.000 0.314 0.000 1.010 567 F HN 0.222 nan 8.300 nan 0.000 0.485 568 A N -0.064 122.592 122.820 -0.274 0.000 2.121 568 A HA -0.134 4.187 4.320 0.002 0.000 0.218 568 A C 1.653 178.994 177.584 -0.405 0.000 1.154 568 A CA 1.394 53.025 52.037 -0.677 0.000 0.679 568 A CB -0.811 17.942 19.000 -0.412 0.000 0.795 568 A HN 0.571 nan 8.150 nan 0.000 0.458 569 N N -0.275 118.296 118.700 -0.214 0.000 2.295 569 N HA 0.180 4.921 4.740 0.002 0.000 0.221 569 N C 0.729 176.169 175.510 -0.117 0.000 1.129 569 N CA 0.676 53.652 53.050 -0.123 0.000 0.836 569 N CB 0.328 38.773 38.487 -0.071 0.000 1.040 569 N HN 0.550 nan 8.380 nan 0.000 0.494 570 G N 1.599 110.293 108.800 -0.177 0.000 2.225 570 G HA2 -0.291 3.671 3.960 0.002 0.000 0.264 570 G HA3 -0.291 3.671 3.960 0.002 0.000 0.264 570 G C -0.042 174.761 174.900 -0.162 0.000 1.060 570 G CA 0.004 45.009 45.100 -0.159 0.000 0.833 570 G HN 0.426 nan 8.290 nan 0.000 0.498 571 Q N -0.453 119.218 119.800 -0.215 0.000 2.340 571 Q HA 0.333 4.674 4.340 0.002 0.000 0.249 571 Q C -0.446 175.428 176.000 -0.209 0.000 0.957 571 Q CA -0.555 55.146 55.803 -0.170 0.000 0.882 571 Q CB 0.552 29.226 28.738 -0.106 0.000 1.235 571 Q HN 0.223 nan 8.270 nan 0.000 0.439 572 D N 2.321 122.683 120.400 -0.065 0.000 2.336 572 D HA 0.069 4.710 4.640 0.002 0.000 0.249 572 D C -0.309 176.056 176.300 0.109 0.000 1.213 572 D CA 0.226 54.226 54.000 0.001 0.000 0.870 572 D CB 0.220 41.025 40.800 0.008 0.000 1.076 572 D HN 0.481 nan 8.370 nan 0.000 0.483 573 F N 1.057 121.099 119.950 0.153 0.000 2.804 573 F HA 0.138 4.666 4.527 0.002 0.000 0.303 573 F C 2.210 178.027 175.800 0.028 0.000 1.154 573 F CA -0.485 57.589 58.000 0.123 0.000 1.401 573 F CB 0.658 39.763 39.000 0.176 0.000 1.106 573 F HN 0.463 nan 8.300 nan 0.000 0.568 574 G N -0.499 108.310 108.800 0.015 0.000 2.777 574 G HA2 0.008 3.969 3.960 0.002 0.000 0.211 574 G HA3 0.008 3.969 3.960 0.002 0.000 0.211 574 G C 0.475 175.204 174.900 -0.285 0.000 1.149 574 G CA -0.116 44.623 45.100 -0.601 0.000 0.785 574 G HN 0.239 nan 8.290 nan 0.000 0.536 575 Q N 0.737 120.484 119.800 -0.088 0.000 2.241 575 Q HA 0.306 4.647 4.340 0.002 0.000 0.254 575 Q C -2.461 173.534 176.000 -0.009 0.000 0.917 575 Q CA -1.977 53.797 55.803 -0.048 0.000 0.919 575 Q CB 1.773 30.503 28.738 -0.012 0.000 1.237 575 Q HN 0.034 nan 8.270 nan 0.000 0.434 576 P HA 0.002 nan 4.420 nan 0.000 0.267 576 P C -1.083 176.262 177.300 0.074 0.000 1.200 576 P CA 0.280 63.387 63.100 0.011 0.000 0.772 576 P CB 0.491 32.192 31.700 0.000 0.000 0.855 577 L N 4.210 125.522 121.223 0.149 0.000 2.313 577 L HA 0.462 4.803 4.340 0.002 0.000 0.283 577 L C -2.200 174.841 176.870 0.285 0.000 1.013 577 L CA -2.425 52.569 54.840 0.257 0.000 0.816 577 L CB 1.893 44.191 42.059 0.398 0.000 1.236 577 L HN 0.197 nan 8.230 nan 0.000 0.419 578 P HA 0.152 nan 4.420 nan 0.000 0.276 578 P C -0.178 176.729 177.300 -0.654 0.000 1.230 578 P CA -0.010 62.972 63.100 -0.197 0.000 0.776 578 P CB 1.571 33.186 31.700 -0.143 0.000 0.888 587 E N 1.302 121.667 120.200 0.274 0.000 2.199 587 E HA 0.478 4.829 4.350 0.002 0.000 0.265 587 E C -0.660 175.953 176.600 0.022 0.000 0.882 587 E CA -0.465 56.039 56.400 0.174 0.000 0.759 587 E CB 1.446 31.286 29.700 0.234 0.000 1.148 587 E HN 0.165 nan 8.360 nan 0.000 0.412 588 L N 3.985 125.107 121.223 -0.168 0.000 2.452 588 L HA 0.135 4.476 4.340 0.002 0.000 0.267 588 L C 1.408 178.198 176.870 -0.133 0.000 1.188 588 L CA -0.459 54.241 54.840 -0.233 0.000 0.821 588 L CB 0.647 42.357 42.059 -0.582 0.000 1.102 588 L HN 0.507 nan 8.230 nan 0.000 0.470 589 V N 2.365 122.239 119.914 -0.068 0.000 2.255 589 V HA -0.300 3.821 4.120 0.002 0.000 0.247 589 V C 1.924 177.949 176.094 -0.115 0.000 1.051 589 V CA 1.834 64.085 62.300 -0.082 0.000 1.018 589 V CB -0.461 31.333 31.823 -0.049 0.000 0.641 589 V HN 0.708 nan 8.190 nan 0.000 0.445 590 L N -0.386 120.811 121.223 -0.044 0.000 2.046 590 L HA -0.162 4.180 4.340 0.002 0.000 0.208 590 L C 2.377 179.258 176.870 0.018 0.000 1.077 590 L CA 2.059 56.893 54.840 -0.010 0.000 0.747 590 L CB -1.005 41.092 42.059 0.063 0.000 0.896 590 L HN 0.403 nan 8.230 nan 0.000 0.432 591 H N -1.143 117.801 119.070 -0.209 0.000 2.319 591 H HA -0.167 4.390 4.556 0.002 0.000 0.299 591 H C 1.957 177.178 175.328 -0.177 0.000 1.092 591 H CA 1.967 57.802 56.048 -0.355 0.000 1.302 591 H CB -0.617 28.714 29.762 -0.718 0.000 1.373 591 H HN 0.328 nan 8.280 nan 0.000 0.497 592 L N 0.474 121.647 121.223 -0.082 0.000 2.017 592 L HA -0.099 4.242 4.340 0.002 0.000 0.208 592 L C 2.407 179.148 176.870 -0.215 0.000 1.073 592 L CA 1.903 56.607 54.840 -0.227 0.000 0.745 592 L CB -1.073 40.703 42.059 -0.471 0.000 0.894 592 L HN 0.248 nan 8.230 nan 0.000 0.432 593 A N -1.028 121.684 122.820 -0.179 0.000 1.892 593 A HA -0.204 4.117 4.320 0.002 0.000 0.218 593 A C 2.287 179.814 177.584 -0.096 0.000 1.188 593 A CA 2.348 54.296 52.037 -0.147 0.000 0.631 593 A CB -1.254 17.667 19.000 -0.132 0.000 0.822 593 A HN 0.344 nan 8.150 nan 0.000 0.447 594 V N 0.161 120.046 119.914 -0.049 0.000 2.307 594 V HA -0.261 3.860 4.120 0.002 0.000 0.245 594 V C 2.554 178.646 176.094 -0.003 0.000 1.045 594 V CA 2.384 64.686 62.300 0.002 0.000 1.024 594 V CB -0.645 31.210 31.823 0.053 0.000 0.651 594 V HN 0.744 nan 8.190 nan 0.000 0.449 595 K N -0.375 120.007 120.400 -0.030 0.000 2.103 595 K HA -0.154 4.167 4.320 0.002 0.000 0.207 595 K C 1.676 178.102 176.600 -0.290 0.000 1.048 595 K CA 1.688 57.794 56.287 -0.301 0.000 0.930 595 K CB -0.058 32.157 32.500 -0.476 0.000 0.716 595 K HN 0.340 nan 8.250 nan 0.000 0.444 596 V N 0.739 120.534 119.914 -0.199 0.000 3.578 596 V HA 0.265 4.386 4.120 0.002 0.000 0.290 596 V C 0.100 176.130 176.094 -0.106 0.000 1.376 596 V CA 0.213 62.412 62.300 -0.168 0.000 1.083 596 V CB 0.244 31.944 31.823 -0.206 0.000 0.911 596 V HN 0.402 nan 8.190 nan 0.000 0.433 597 A N 2.510 125.280 122.820 -0.084 0.000 2.531 597 A HA 0.389 4.710 4.320 0.002 0.000 0.236 597 A C 0.428 177.988 177.584 -0.040 0.000 1.062 597 A CA 0.436 52.441 52.037 -0.054 0.000 0.760 597 A CB -0.098 18.880 19.000 -0.037 0.000 0.995 597 A HN 0.717 nan 8.150 nan 0.000 0.501 598 N N 0.545 119.225 118.700 -0.033 0.000 3.167 598 N HA 0.311 5.052 4.740 0.002 0.000 0.323 598 N C 0.367 175.865 175.510 -0.019 0.000 1.478 598 N CA -0.652 52.384 53.050 -0.024 0.000 0.753 598 N CB 0.377 38.850 38.487 -0.022 0.000 1.721 598 N HN 0.389 nan 8.380 nan 0.000 0.618 599 Q N -0.213 119.578 119.800 -0.015 0.000 2.061 599 Q HA 0.095 4.436 4.340 0.002 0.000 0.204 599 Q C 1.805 177.799 176.000 -0.009 0.000 0.984 599 Q CA 2.686 58.482 55.803 -0.011 0.000 0.846 599 Q CB -0.886 27.847 28.738 -0.008 0.000 0.902 599 Q HN 0.756 nan 8.270 nan 0.000 0.421 600 A N -0.397 122.417 122.820 -0.011 0.000 1.978 600 A HA -0.175 4.147 4.320 0.002 0.000 0.220 600 A C 2.093 179.669 177.584 -0.013 0.000 1.170 600 A CA 1.993 54.023 52.037 -0.010 0.000 0.636 600 A CB -0.716 18.277 19.000 -0.011 0.000 0.810 600 A HN 0.496 nan 8.150 nan 0.000 0.448 601 S N -0.918 114.771 115.700 -0.019 0.000 2.556 601 S HA 0.203 4.674 4.470 0.002 0.000 0.216 601 S C 1.563 176.152 174.600 -0.019 0.000 0.970 601 S CA 0.349 58.534 58.200 -0.026 0.000 0.912 601 S CB -0.552 62.624 63.200 -0.040 0.000 0.790 601 S HN 0.425 nan 8.310 nan 0.000 0.504 602 L N 1.158 122.375 121.223 -0.011 0.000 2.089 602 L HA -0.067 4.274 4.340 0.002 0.000 0.213 602 L C -0.692 176.185 176.870 0.011 0.000 1.079 602 L CA 1.500 56.339 54.840 -0.003 0.000 0.758 602 L CB -1.774 40.285 42.059 -0.000 0.000 0.891 602 L HN 0.296 nan 8.230 nan 0.000 0.433 603 P HA -0.204 nan 4.420 nan 0.000 0.216 603 P C 1.927 179.266 177.300 0.066 0.000 1.150 603 P CA 1.307 64.432 63.100 0.042 0.000 0.837 603 P CB 0.098 31.816 31.700 0.030 0.000 0.786 604 L N -0.752 120.485 121.223 0.023 0.000 2.017 604 L HA -0.167 4.175 4.340 0.002 0.000 0.208 604 L C 2.103 178.991 176.870 0.030 0.000 1.073 604 L CA 1.601 56.448 54.840 0.013 0.000 0.745 604 L CB -0.701 41.331 42.059 -0.045 0.000 0.894 604 L HN -0.159 nan 8.230 nan 0.000 0.432 605 V N -0.027 119.887 119.914 -0.001 0.000 2.255 605 V HA -0.354 3.768 4.120 0.002 0.000 0.247 605 V C 2.266 178.368 176.094 0.014 0.000 1.051 605 V CA 2.235 64.530 62.300 -0.010 0.000 1.018 605 V CB -0.705 31.109 31.823 -0.016 0.000 0.641 605 V HN 0.553 nan 8.190 nan 0.000 0.445 606 D N -0.742 119.678 120.400 0.034 0.000 2.149 606 D HA -0.216 4.425 4.640 0.002 0.000 0.198 606 D C 1.887 178.206 176.300 0.032 0.000 0.990 606 D CA 1.257 55.275 54.000 0.030 0.000 0.839 606 D CB -0.195 40.627 40.800 0.037 0.000 0.948 606 D HN 0.420 nan 8.370 nan 0.000 0.460 607 F N 0.621 120.546 119.950 -0.043 0.000 2.113 607 F HA -0.032 4.496 4.527 0.002 0.000 0.297 607 F C 2.109 177.880 175.800 -0.049 0.000 1.103 607 F CA 1.146 59.117 58.000 -0.048 0.000 1.248 607 F CB -0.203 38.770 39.000 -0.045 0.000 0.999 607 F HN -0.056 nan 8.300 nan 0.000 0.475 608 I N 0.036 120.628 120.570 0.036 0.000 2.226 608 I HA -0.312 3.859 4.170 0.002 0.000 0.245 608 I C 2.340 178.433 176.117 -0.041 0.000 1.100 608 I CA 1.456 62.722 61.300 -0.056 0.000 1.374 608 I CB -0.550 37.340 38.000 -0.182 0.000 1.057 608 I HN 0.137 nan 8.210 nan 0.000 0.413 609 I N 0.358 120.901 120.570 -0.045 0.000 2.163 609 I HA -0.324 3.848 4.170 0.002 0.000 0.243 609 I C 2.554 178.632 176.117 -0.066 0.000 1.085 609 I CA 1.642 62.923 61.300 -0.032 0.000 1.347 609 I CB -0.358 37.629 38.000 -0.022 0.000 1.044 609 I HN 0.294 nan 8.210 nan 0.000 0.408 610 Q N -0.094 119.628 119.800 -0.131 0.000 2.311 610 Q HA -0.035 4.307 4.340 0.002 0.000 0.203 610 Q C 1.237 177.101 176.000 -0.227 0.000 0.954 610 Q CA 0.807 56.512 55.803 -0.162 0.000 0.885 610 Q CB 0.113 28.750 28.738 -0.169 0.000 0.963 610 Q HN 0.567 nan 8.270 nan 0.000 0.471 611 N N -0.473 118.027 118.700 -0.333 0.000 2.193 611 N HA 0.075 4.816 4.740 0.002 0.000 0.210 611 N C 0.377 175.878 175.510 -0.015 0.000 1.215 611 N CA 0.224 53.054 53.050 -0.366 0.000 0.901 611 N CB 1.062 38.880 38.487 -1.115 0.000 1.060 611 N HN 0.029 nan 8.380 nan 0.000 0.508 612 G N -0.477 108.404 108.800 0.136 0.000 2.507 612 G HA2 0.390 4.352 3.960 0.002 0.000 0.271 612 G HA3 0.390 4.352 3.960 0.002 0.000 0.271 612 G C 0.877 175.864 174.900 0.144 0.000 1.189 612 G CA -0.214 45.124 45.100 0.398 0.000 0.859 612 G HN 0.098 nan 8.290 nan 0.000 0.542 613 G N -1.122 107.740 108.800 0.104 0.000 2.985 613 G HA2 0.129 4.090 3.960 0.002 0.000 0.209 613 G HA3 0.129 4.090 3.960 0.002 0.000 0.209 613 G C 0.593 175.208 174.900 -0.475 0.000 1.165 613 G CA 0.047 44.993 45.100 -0.258 0.000 0.776 613 G HN 0.628 nan 8.290 nan 0.000 0.541 614 H N -0.297 118.823 119.070 0.084 0.000 2.790 614 H HA 0.134 4.691 4.556 0.002 0.000 0.232 614 H C 1.241 176.614 175.328 0.075 0.000 1.313 614 H CA -0.639 55.453 56.048 0.074 0.000 1.011 614 H CB 0.710 30.523 29.762 0.085 0.000 2.105 614 H HN 0.180 nan 8.280 nan 0.000 0.580 615 L N 1.067 122.354 121.223 0.106 0.000 2.129 615 L HA -0.141 4.201 4.340 0.002 0.000 0.212 615 L C 1.135 178.070 176.870 0.108 0.000 1.087 615 L CA 1.950 56.844 54.840 0.090 0.000 0.757 615 L CB 0.082 42.167 42.059 0.042 0.000 0.896 615 L HN 0.156 nan 8.230 nan 0.000 0.434 616 D N 0.022 120.487 120.400 0.108 0.000 2.339 616 D HA 0.191 4.833 4.640 0.002 0.000 0.217 616 D C 0.954 177.337 176.300 0.137 0.000 1.050 616 D CA 0.644 54.710 54.000 0.111 0.000 0.856 616 D CB -0.136 40.713 40.800 0.081 0.000 0.922 616 D HN 0.405 nan 8.370 nan 0.000 0.518 617 A N 0.939 123.857 122.820 0.162 0.000 2.561 617 A HA -0.046 4.275 4.320 0.002 0.000 0.234 617 A C 1.282 178.940 177.584 0.124 0.000 1.055 617 A CA 0.393 52.500 52.037 0.116 0.000 0.756 617 A CB 0.572 19.603 19.000 0.052 0.000 0.986 617 A HN 0.016 nan 8.150 nan 0.000 0.505 618 K N 1.435 121.869 120.400 0.057 0.000 2.214 618 K HA 0.464 4.785 4.320 0.002 0.000 0.201 618 K C 0.515 177.127 176.600 0.020 0.000 1.049 618 K CA 0.880 57.213 56.287 0.077 0.000 0.978 618 K CB 0.048 32.578 32.500 0.050 0.000 0.842 618 K HN 1.704 nan 8.250 nan 0.000 0.474 619 A N 0.154 122.930 122.820 -0.074 0.000 2.435 619 A HA -0.022 4.299 4.320 0.002 0.000 0.686 619 A C 0.850 178.440 177.584 0.009 0.000 0.138 619 A CA 0.119 52.118 52.037 -0.063 0.000 0.024 619 A CB -1.418 17.562 19.000 -0.033 0.000 3.974 619 A HN 0.303 nan 8.150 nan 0.000 0.548 620 A N 1.481 124.312 122.820 0.019 0.000 1.892 620 A HA -0.094 4.227 4.320 0.002 0.000 0.218 620 A C 1.551 179.153 177.584 0.030 0.000 1.188 620 A CA 2.571 54.623 52.037 0.025 0.000 0.631 620 A CB -0.641 18.378 19.000 0.031 0.000 0.822 620 A HN 2.090 nan 8.150 nan 0.000 0.447 621 D N -1.997 118.433 120.400 0.050 0.000 2.352 621 D HA 0.271 4.913 4.640 0.002 0.000 0.232 621 D C 1.141 177.445 176.300 0.007 0.000 1.055 621 D CA 1.052 55.074 54.000 0.038 0.000 0.891 621 D CB -0.644 40.192 40.800 0.059 0.000 0.897 621 D HN 0.921 nan 8.370 nan 0.000 0.529 622 G N -0.042 108.760 108.800 0.004 0.000 2.199 622 G HA2 -0.296 3.666 3.960 0.002 0.000 0.254 622 G HA3 -0.296 3.666 3.960 0.002 0.000 0.254 622 G C 0.088 174.916 174.900 -0.121 0.000 0.982 622 G CA -0.120 44.954 45.100 -0.042 0.000 0.632 622 G HN 0.415 nan 8.290 nan 0.000 0.529 623 N N 2.035 120.700 118.700 -0.059 0.000 2.483 623 N HA 0.389 5.130 4.740 0.002 0.000 0.264 623 N C 1.024 176.607 175.510 0.122 0.000 1.197 623 N CA 1.085 54.086 53.050 -0.082 0.000 0.927 623 N CB 1.066 39.702 38.487 0.248 0.000 1.065 623 N HN 0.710 nan 8.380 nan 0.000 0.461 624 T N -1.738 112.919 114.554 0.172 0.000 2.810 624 T HA 0.469 4.820 4.350 0.002 0.000 0.277 624 T C 1.414 176.002 174.700 -0.187 0.000 0.973 624 T CA -0.368 61.829 62.100 0.162 0.000 0.949 624 T CB 0.918 69.947 68.868 0.268 0.000 1.075 624 T HN 0.373 nan 8.240 nan 0.000 0.537 625 A N 0.098 122.713 122.820 -0.341 0.000 1.933 625 A HA 0.026 4.348 4.320 0.002 0.000 0.218 625 A C 2.209 179.757 177.584 -0.061 0.000 1.175 625 A CA 1.476 53.304 52.037 -0.348 0.000 0.628 625 A CB -1.128 17.779 19.000 -0.156 0.000 0.814 625 A HN 0.807 nan 8.150 nan 0.000 0.444 626 L N -0.776 120.443 121.223 -0.008 0.000 2.083 626 L HA -0.190 4.152 4.340 0.002 0.000 0.209 626 L C 2.498 179.362 176.870 -0.011 0.000 1.083 626 L CA 1.933 56.762 54.840 -0.019 0.000 0.752 626 L CB -0.502 41.515 42.059 -0.069 0.000 0.899 626 L HN 0.526 nan 8.230 nan 0.000 0.433 627 H N -2.187 116.910 119.070 0.044 0.000 2.321 627 H HA -0.188 4.369 4.556 0.002 0.000 0.300 627 H C 2.169 177.574 175.328 0.128 0.000 1.087 627 H CA 2.139 58.233 56.048 0.077 0.000 1.319 627 H CB -0.322 29.502 29.762 0.102 0.000 1.379 627 H HN 0.326 nan 8.280 nan 0.000 0.501 628 Y N 1.042 121.390 120.300 0.081 0.000 2.207 628 Y HA -0.194 4.357 4.550 0.002 0.000 0.287 628 Y C 2.808 178.800 175.900 0.152 0.000 1.156 628 Y CA 0.995 59.171 58.100 0.127 0.000 1.182 628 Y CB -0.551 37.932 38.460 0.039 0.000 0.979 628 Y HN 0.198 nan 8.280 nan 0.000 0.521 629 A N -0.447 122.494 122.820 0.203 0.000 1.930 629 A HA -0.074 4.248 4.320 0.002 0.000 0.217 629 A C 2.471 180.106 177.584 0.086 0.000 1.175 629 A CA 1.638 53.747 52.037 0.121 0.000 0.627 629 A CB -1.177 17.859 19.000 0.060 0.000 0.815 629 A HN 0.390 nan 8.150 nan 0.000 0.443 630 A N -0.272 122.589 122.820 0.068 0.000 1.858 630 A HA -0.075 4.247 4.320 0.002 0.000 0.216 630 A C 2.207 179.853 177.584 0.104 0.000 1.190 630 A CA 1.489 53.569 52.037 0.072 0.000 0.617 630 A CB -0.685 18.323 19.000 0.015 0.000 0.827 630 A HN 0.488 nan 8.150 nan 0.000 0.443 631 L N -1.970 119.232 121.223 -0.035 0.000 2.042 631 L HA -0.180 4.162 4.340 0.002 0.000 0.210 631 L C 1.781 178.457 176.870 -0.324 0.000 1.076 631 L CA 1.690 56.365 54.840 -0.274 0.000 0.749 631 L CB -0.223 41.480 42.059 -0.594 0.000 0.893 631 L HN 0.599 nan 8.230 nan 0.000 0.432 632 Y N -0.970 119.334 120.300 0.007 0.000 2.524 632 Y HA 0.153 4.704 4.550 0.002 0.000 0.266 632 Y C 0.728 176.559 175.900 -0.115 0.000 1.180 632 Y CA -0.168 57.910 58.100 -0.038 0.000 1.244 632 Y CB -0.147 38.270 38.460 -0.071 0.000 1.125 632 Y HN 0.277 nan 8.280 nan 0.000 0.524 633 N N 1.937 120.567 118.700 -0.116 0.000 2.663 633 N HA -0.193 4.548 4.740 0.002 0.000 0.263 633 N C -1.125 174.300 175.510 -0.141 0.000 1.109 633 N CA -0.095 52.720 53.050 -0.392 0.000 0.701 633 N CB -0.364 37.632 38.487 -0.819 0.000 0.879 633 N HN 0.290 nan 8.380 nan 0.000 0.550 634 Q N 0.397 120.172 119.800 -0.042 0.000 2.965 634 Q HA 0.224 4.565 4.340 0.002 0.000 0.288 634 Q C -1.797 174.197 176.000 -0.010 0.000 0.974 634 Q CA -1.244 54.552 55.803 -0.011 0.000 0.849 634 Q CB 1.422 30.178 28.738 0.031 0.000 1.280 634 Q HN 0.462 nan 8.270 nan 0.000 0.441 635 P HA -0.125 nan 4.420 nan 0.000 0.219 635 P C 0.493 177.789 177.300 -0.006 0.000 1.150 635 P CA 0.974 64.067 63.100 -0.012 0.000 0.814 635 P CB 0.608 32.298 31.700 -0.016 0.000 0.787 636 D N -0.566 119.830 120.400 -0.007 0.000 2.144 636 D HA -0.094 4.547 4.640 0.002 0.000 0.200 636 D C 2.121 178.421 176.300 0.000 0.000 0.978 636 D CA 0.754 54.752 54.000 -0.003 0.000 0.833 636 D CB -0.961 39.836 40.800 -0.005 0.000 0.961 636 D HN 0.114 nan 8.370 nan 0.000 0.470 637 C N 0.438 119.738 119.300 0.001 0.000 2.413 637 C HA -0.131 4.330 4.460 0.002 0.000 0.276 637 C C 2.656 177.650 174.990 0.006 0.000 1.236 637 C CA 0.110 59.131 59.018 0.004 0.000 1.735 637 C CB -0.923 26.823 27.740 0.010 0.000 2.031 637 C HN 0.304 nan 8.230 nan 0.000 0.474 638 L N 1.190 122.416 121.223 0.006 0.000 2.043 638 L HA -0.171 4.170 4.340 0.002 0.000 0.212 638 L C 2.405 179.277 176.870 0.003 0.000 1.075 638 L CA 1.843 56.685 54.840 0.003 0.000 0.752 638 L CB -0.822 41.238 42.059 0.001 0.000 0.891 638 L HN 0.352 nan 8.230 nan 0.000 0.432 639 K N -1.066 119.336 120.400 0.004 0.000 2.063 639 K HA -0.162 4.160 4.320 0.002 0.000 0.208 639 K C 2.049 178.655 176.600 0.010 0.000 1.048 639 K CA 1.340 57.631 56.287 0.007 0.000 0.928 639 K CB -0.287 32.218 32.500 0.007 0.000 0.713 639 K HN 0.280 nan 8.250 nan 0.000 0.442 640 L N 0.638 121.865 121.223 0.007 0.000 2.093 640 L HA -0.152 4.189 4.340 0.002 0.000 0.208 640 L C 2.246 179.119 176.870 0.005 0.000 1.085 640 L CA 0.886 55.730 54.840 0.006 0.000 0.755 640 L CB -0.355 41.706 42.059 0.004 0.000 0.904 640 L HN 0.158 nan 8.230 nan 0.000 0.435 641 L N -1.034 120.192 121.223 0.005 0.000 2.056 641 L HA -0.216 4.126 4.340 0.002 0.000 0.207 641 L C 2.460 179.335 176.870 0.008 0.000 1.078 641 L CA 0.710 55.553 54.840 0.005 0.000 0.749 641 L CB -0.392 41.669 42.059 0.002 0.000 0.901 641 L HN 0.212 nan 8.230 nan 0.000 0.433 642 L N 0.065 121.294 121.223 0.010 0.000 2.027 642 L HA -0.195 4.147 4.340 0.002 0.000 0.206 642 L C 2.516 179.402 176.870 0.026 0.000 1.074 642 L CA 1.642 56.492 54.840 0.016 0.000 0.745 642 L CB -1.071 40.997 42.059 0.015 0.000 0.898 642 L HN 0.220 nan 8.230 nan 0.000 0.433 643 K N -0.377 120.038 120.400 0.025 0.000 2.074 643 K HA -0.163 4.159 4.320 0.002 0.000 0.209 643 K C 1.748 178.360 176.600 0.019 0.000 1.048 643 K CA 1.470 57.773 56.287 0.028 0.000 0.926 643 K CB -0.474 32.039 32.500 0.022 0.000 0.713 643 K HN 0.386 nan 8.250 nan 0.000 0.444 644 G N 0.576 109.381 108.800 0.010 0.000 2.807 644 G HA2 -0.176 3.786 3.960 0.002 0.000 0.207 644 G HA3 -0.176 3.786 3.960 0.002 0.000 0.207 644 G C -0.348 174.555 174.900 0.007 0.000 1.151 644 G CA 0.366 45.467 45.100 0.002 0.000 0.800 644 G HN 0.495 nan 8.290 nan 0.000 0.523 645 R N -1.769 118.741 120.500 0.017 0.000 3.651 645 R HA -0.180 4.161 4.340 0.002 0.000 0.292 645 R C 0.847 177.158 176.300 0.019 0.000 1.161 645 R CA 0.121 56.234 56.100 0.022 0.000 0.787 645 R CB -2.648 27.663 30.300 0.018 0.000 1.249 645 R HN 0.574 nan 8.270 nan 0.000 0.476 646 A N 1.087 123.917 122.820 0.017 0.000 2.555 646 A HA 0.189 4.510 4.320 0.002 0.000 0.233 646 A C 0.884 178.480 177.584 0.020 0.000 1.060 646 A CA 0.081 52.130 52.037 0.019 0.000 0.759 646 A CB 0.250 19.258 19.000 0.013 0.000 0.995 646 A HN 0.333 nan 8.150 nan 0.000 0.506 647 L N 2.394 123.633 121.223 0.028 0.000 2.462 647 L HA 0.187 4.529 4.340 0.002 0.000 0.272 647 L C -0.084 176.794 176.870 0.013 0.000 1.166 647 L CA -0.251 54.606 54.840 0.029 0.000 0.880 647 L CB 0.407 42.493 42.059 0.046 0.000 1.142 647 L HN 0.433 nan 8.230 nan 0.000 0.473 648 V N 2.304 122.221 119.914 0.006 0.000 2.532 648 V HA 0.531 4.652 4.120 0.002 0.000 0.295 648 V C 0.904 176.993 176.094 -0.009 0.000 1.041 648 V CA 0.425 62.716 62.300 -0.016 0.000 0.926 648 V CB 1.400 33.216 31.823 -0.011 0.000 0.992 648 V HN 1.041 nan 8.190 nan 0.000 0.457 649 G N 3.080 111.861 108.800 -0.031 0.000 2.148 649 G HA2 -0.232 3.729 3.960 0.002 0.000 0.254 649 G HA3 -0.232 3.729 3.960 0.002 0.000 0.254 649 G C 0.320 175.237 174.900 0.028 0.000 0.981 649 G CA 0.351 45.446 45.100 -0.008 0.000 0.670 649 G HN 1.167 nan 8.290 nan 0.000 0.528 650 T N -1.852 112.734 114.554 0.054 0.000 2.913 650 T HA 0.717 5.068 4.350 0.002 0.000 0.287 650 T C 0.623 175.453 174.700 0.217 0.000 1.008 650 T CA -0.055 62.118 62.100 0.123 0.000 1.067 650 T CB 2.210 71.168 68.868 0.150 0.000 0.996 650 T HN 1.658 nan 8.240 nan 0.000 0.513 651 V N 1.124 121.143 119.914 0.174 0.000 2.713 651 V HA 0.653 4.775 4.120 0.002 0.000 0.307 651 V C 0.146 176.277 176.094 0.061 0.000 1.052 651 V CA -1.301 61.102 62.300 0.173 0.000 0.967 651 V CB 0.915 32.791 31.823 0.089 0.000 1.019 651 V HN 1.120 nan 8.190 nan 0.000 0.459 652 N N 2.064 120.727 118.700 -0.061 0.000 2.431 652 N HA 0.233 4.974 4.740 0.002 0.000 0.289 652 N C 0.637 176.113 175.510 -0.056 0.000 1.277 652 N CA -0.364 52.574 53.050 -0.186 0.000 0.972 652 N CB 0.046 38.336 38.487 -0.329 0.000 1.143 652 N HN 0.646 nan 8.380 nan 0.000 0.578 653 E N -0.909 119.264 120.200 -0.044 0.000 2.268 653 E HA -0.053 4.298 4.350 0.002 0.000 0.195 653 E C 1.241 177.837 176.600 -0.006 0.000 0.995 653 E CA 1.071 57.462 56.400 -0.013 0.000 0.836 653 E CB -0.556 29.141 29.700 -0.005 0.000 0.763 653 E HN 0.707 nan 8.360 nan 0.000 0.491 654 A N 0.107 122.921 122.820 -0.010 0.000 2.235 654 A HA 0.267 4.588 4.320 0.002 0.000 0.208 654 A C 1.674 179.261 177.584 0.004 0.000 1.172 654 A CA 0.955 52.990 52.037 -0.003 0.000 0.786 654 A CB -0.318 18.679 19.000 -0.005 0.000 0.804 654 A HN 0.255 nan 8.150 nan 0.000 0.479 655 G N -0.540 108.265 108.800 0.010 0.000 2.148 655 G HA2 -0.241 3.720 3.960 0.002 0.000 0.254 655 G HA3 -0.241 3.720 3.960 0.002 0.000 0.254 655 G C -0.224 174.698 174.900 0.038 0.000 0.981 655 G CA 0.395 45.508 45.100 0.022 0.000 0.670 655 G HN 0.687 nan 8.290 nan 0.000 0.528 656 E N 0.918 121.150 120.200 0.053 0.000 2.204 656 E HA 0.558 4.909 4.350 0.002 0.000 0.276 656 E C 0.661 177.378 176.600 0.195 0.000 0.974 656 E CA -0.222 56.228 56.400 0.084 0.000 0.815 656 E CB 1.251 30.991 29.700 0.067 0.000 1.119 656 E HN 0.358 nan 8.360 nan 0.000 0.393 657 T N -1.322 113.310 114.554 0.129 0.000 2.849 657 T HA 0.372 4.723 4.350 0.002 0.000 0.284 657 T C 1.219 175.896 174.700 -0.038 0.000 1.004 657 T CA -0.264 61.882 62.100 0.077 0.000 1.021 657 T CB 1.478 70.345 68.868 -0.003 0.000 1.013 657 T HN 0.509 nan 8.240 nan 0.000 0.527 658 A N 0.850 123.455 122.820 -0.358 0.000 1.917 658 A HA -0.040 4.281 4.320 0.002 0.000 0.219 658 A C 2.144 179.666 177.584 -0.103 0.000 1.182 658 A CA 1.743 53.622 52.037 -0.262 0.000 0.633 658 A CB -1.078 17.726 19.000 -0.326 0.000 0.819 658 A HN 0.851 nan 8.150 nan 0.000 0.448 659 L N 0.253 121.421 121.223 -0.091 0.000 2.017 659 L HA -0.184 4.158 4.340 0.002 0.000 0.208 659 L C 1.702 178.546 176.870 -0.043 0.000 1.073 659 L CA 2.589 57.398 54.840 -0.053 0.000 0.745 659 L CB -0.765 41.268 42.059 -0.043 0.000 0.894 659 L HN 0.369 nan 8.230 nan 0.000 0.432 660 D N -0.203 120.178 120.400 -0.032 0.000 2.133 660 D HA -0.241 4.400 4.640 0.002 0.000 0.195 660 D C 2.307 178.572 176.300 -0.059 0.000 0.997 660 D CA 2.078 56.059 54.000 -0.033 0.000 0.840 660 D CB -0.153 40.642 40.800 -0.009 0.000 0.947 660 D HN 0.472 nan 8.370 nan 0.000 0.452 661 I N 0.984 121.523 120.570 -0.051 0.000 2.286 661 I HA -0.198 3.974 4.170 0.002 0.000 0.245 661 I C 2.534 178.558 176.117 -0.155 0.000 1.104 661 I CA 0.786 62.032 61.300 -0.091 0.000 1.397 661 I CB -0.154 37.819 38.000 -0.044 0.000 1.072 661 I HN -0.088 nan 8.210 nan 0.000 0.417 662 A N 1.095 123.858 122.820 -0.096 0.000 1.877 662 A HA -0.220 4.101 4.320 0.002 0.000 0.216 662 A C 2.393 179.894 177.584 -0.137 0.000 1.186 662 A CA 1.576 53.566 52.037 -0.078 0.000 0.620 662 A CB -0.614 18.388 19.000 0.003 0.000 0.822 662 A HN 0.290 nan 8.150 nan 0.000 0.443 663 R N 0.004 120.443 120.500 -0.101 0.000 2.094 663 R HA -0.198 4.143 4.340 0.002 0.000 0.239 663 R C 2.409 178.595 176.300 -0.189 0.000 1.137 663 R CA 1.894 57.939 56.100 -0.092 0.000 0.943 663 R CB -0.473 29.793 30.300 -0.057 0.000 0.850 663 R HN 0.767 nan 8.270 nan 0.000 0.433 664 K N 0.982 121.245 120.400 -0.227 0.000 2.209 664 K HA -0.145 4.177 4.320 0.002 0.000 0.204 664 K C 1.502 177.763 176.600 -0.565 0.000 1.048 664 K CA 1.562 57.664 56.287 -0.308 0.000 0.940 664 K CB 0.064 32.443 32.500 -0.201 0.000 0.729 664 K HN -0.098 nan 8.250 nan 0.000 0.451 665 K N 0.084 120.127 120.400 -0.595 0.000 2.404 665 K HA 0.035 4.356 4.320 0.002 0.000 0.194 665 K C -0.505 175.690 176.600 -0.675 0.000 1.023 665 K CA 0.195 56.019 56.287 -0.772 0.000 1.094 665 K CB 0.128 31.946 32.500 -1.136 0.000 0.841 665 K HN 0.311 nan 8.250 nan 0.000 0.523 666 H N -1.087 117.863 119.070 -0.201 0.000 2.903 666 H HA -0.194 4.363 4.556 0.002 0.000 0.285 666 H C -0.957 174.417 175.328 0.077 0.000 1.231 666 H CA 0.719 56.737 56.048 -0.051 0.000 1.135 666 H CB -2.703 27.048 29.762 -0.018 0.000 1.328 666 H HN 0.511 nan 8.280 nan 0.000 0.388 667 H N 1.109 120.191 119.070 0.021 0.000 2.820 667 H HA 0.103 4.661 4.556 0.002 0.000 0.248 667 H C 1.587 176.921 175.328 0.009 0.000 1.714 667 H CA -0.381 55.672 56.048 0.008 0.000 1.334 667 H CB 1.082 30.830 29.762 -0.024 0.000 1.693 667 H HN 0.203 nan 8.280 nan 0.000 0.548 668 K N 2.406 122.888 120.400 0.135 0.000 2.025 668 K HA -0.187 4.134 4.320 0.002 0.000 0.207 668 K C 1.883 178.512 176.600 0.048 0.000 1.049 668 K CA 1.207 57.539 56.287 0.075 0.000 0.933 668 K CB 0.195 32.729 32.500 0.057 0.000 0.714 668 K HN 0.575 nan 8.250 nan 0.000 0.438 669 E N 0.177 120.401 120.200 0.040 0.000 2.058 669 E HA -0.232 4.120 4.350 0.002 0.000 0.194 669 E C 2.068 178.679 176.600 0.018 0.000 0.997 669 E CA 1.754 58.166 56.400 0.019 0.000 0.801 669 E CB -0.069 29.634 29.700 0.006 0.000 0.746 669 E HN 0.383 nan 8.360 nan 0.000 0.450 670 C N 0.845 120.164 119.300 0.030 0.000 2.398 670 C HA -0.132 4.330 4.460 0.002 0.000 0.276 670 C C 2.497 177.499 174.990 0.019 0.000 1.222 670 C CA 0.988 60.024 59.018 0.029 0.000 1.746 670 C CB -1.037 26.737 27.740 0.058 0.000 2.039 670 C HN 0.554 nan 8.230 nan 0.000 0.470 671 E N 0.380 120.597 120.200 0.028 0.000 2.058 671 E HA -0.223 4.128 4.350 0.002 0.000 0.194 671 E C 2.169 178.769 176.600 -0.001 0.000 0.997 671 E CA 1.326 57.731 56.400 0.008 0.000 0.801 671 E CB -0.194 29.514 29.700 0.013 0.000 0.746 671 E HN 0.667 nan 8.360 nan 0.000 0.450 672 E N 0.330 120.532 120.200 0.003 0.000 2.077 672 E HA -0.197 4.154 4.350 0.002 0.000 0.193 672 E C 2.248 178.841 176.600 -0.012 0.000 0.989 672 E CA 0.827 57.224 56.400 -0.006 0.000 0.800 672 E CB -0.085 29.613 29.700 -0.002 0.000 0.746 672 E HN 0.265 nan 8.360 nan 0.000 0.452 673 L N 0.457 121.675 121.223 -0.008 0.000 2.093 673 L HA -0.184 4.157 4.340 0.002 0.000 0.208 673 L C 2.390 179.249 176.870 -0.018 0.000 1.085 673 L CA 0.804 55.637 54.840 -0.012 0.000 0.755 673 L CB -0.246 41.809 42.059 -0.006 0.000 0.904 673 L HN 0.134 nan 8.230 nan 0.000 0.435 674 L N -0.953 120.258 121.223 -0.019 0.000 2.179 674 L HA -0.112 4.229 4.340 0.002 0.000 0.208 674 L C 2.449 179.302 176.870 -0.029 0.000 1.096 674 L CA 0.818 55.641 54.840 -0.028 0.000 0.779 674 L CB -0.352 41.686 42.059 -0.036 0.000 0.922 674 L HN 0.212 nan 8.230 nan 0.000 0.443 675 E N -0.094 120.091 120.200 -0.026 0.000 2.051 675 E HA -0.256 4.095 4.350 0.002 0.000 0.192 675 E C 2.249 178.827 176.600 -0.037 0.000 0.991 675 E CA 1.299 57.682 56.400 -0.028 0.000 0.799 675 E CB -0.033 29.652 29.700 -0.025 0.000 0.748 675 E HN 0.529 nan 8.360 nan 0.000 0.449 676 Q N 0.177 119.953 119.800 -0.040 0.000 2.050 676 Q HA -0.182 4.159 4.340 0.002 0.000 0.202 676 Q C 2.340 178.307 176.000 -0.054 0.000 0.980 676 Q CA 1.290 57.060 55.803 -0.056 0.000 0.840 676 Q CB -0.294 28.412 28.738 -0.053 0.000 0.898 676 Q HN 0.221 nan 8.270 nan 0.000 0.424 677 A N 1.706 124.505 122.820 -0.036 0.000 1.873 677 A HA -0.276 4.046 4.320 0.002 0.000 0.218 677 A C 2.077 179.645 177.584 -0.026 0.000 1.193 677 A CA 1.779 53.801 52.037 -0.025 0.000 0.629 677 A CB -0.731 18.258 19.000 -0.018 0.000 0.826 677 A HN 0.379 nan 8.150 nan 0.000 0.447 678 Q N -1.097 118.687 119.800 -0.027 0.000 2.234 678 Q HA -0.106 4.236 4.340 0.002 0.000 0.206 678 Q C 2.057 178.042 176.000 -0.025 0.000 0.980 678 Q CA 1.239 57.029 55.803 -0.022 0.000 0.869 678 Q CB -0.316 28.409 28.738 -0.022 0.000 0.912 678 Q HN 0.698 nan 8.270 nan 0.000 0.436 679 A N 0.056 122.851 122.820 -0.041 0.000 2.251 679 A HA 0.294 4.616 4.320 0.002 0.000 0.209 679 A C 1.192 178.732 177.584 -0.073 0.000 1.187 679 A CA 0.585 52.590 52.037 -0.053 0.000 0.823 679 A CB -0.215 18.744 19.000 -0.068 0.000 0.846 679 A HN 0.387 nan 8.150 nan 0.000 0.486 680 G N -0.482 108.279 108.800 -0.065 0.000 2.333 680 G HA2 -0.238 3.723 3.960 0.002 0.000 0.296 680 G HA3 -0.238 3.723 3.960 0.002 0.000 0.296 680 G C 0.573 175.348 174.900 -0.209 0.000 1.059 680 G CA 0.596 45.648 45.100 -0.079 0.000 1.050 680 G HN 0.387 nan 8.290 nan 0.000 0.508 681 T N -1.133 113.299 114.554 -0.202 0.000 3.035 681 T HA 0.239 4.590 4.350 0.002 0.000 0.268 681 T C 1.247 175.706 174.700 -0.401 0.000 1.109 681 T CA 1.514 63.418 62.100 -0.326 0.000 1.119 681 T CB 0.015 68.768 68.868 -0.192 0.000 0.900 681 T HN 0.430 nan 8.240 nan 0.000 0.503 682 F N -0.607 119.218 119.950 -0.209 0.000 2.061 682 F HA 0.628 5.156 4.527 0.002 0.000 0.207 682 F C 1.642 177.257 175.800 -0.309 0.000 1.294 682 F CA -0.314 57.439 58.000 -0.411 0.000 1.246 682 F CB -0.610 37.947 39.000 -0.738 0.000 1.941 682 F HN -0.020 nan 8.300 nan 0.000 0.128 683 A N -0.317 122.605 122.820 0.170 0.000 4.159 683 A HA -0.291 4.030 4.320 0.002 0.000 0.263 683 A C 0.730 178.489 177.584 0.292 0.000 0.889 683 A CA 1.048 53.205 52.037 0.201 0.000 1.227 683 A CB -2.657 16.406 19.000 0.105 0.000 1.051 683 A HN 0.992 nan 8.150 nan 0.000 0.820 684 F N -1.290 118.844 119.950 0.308 0.000 2.891 684 F HA -0.133 4.395 4.527 0.002 0.000 0.272 684 F C -0.900 174.917 175.800 0.028 0.000 1.004 684 F CA 0.500 58.579 58.000 0.132 0.000 0.938 684 F CB -1.937 36.963 39.000 -0.166 0.000 0.939 684 F HN 0.513 nan 8.300 nan 0.000 0.833 685 P HA 0.155 nan 4.420 nan 0.000 0.267 685 P C 0.313 177.430 177.300 -0.304 0.000 1.205 685 P CA -0.192 62.861 63.100 -0.079 0.000 0.765 685 P CB 1.059 32.709 31.700 -0.082 0.000 0.828 686 L N 4.134 125.230 121.223 -0.211 0.000 2.485 686 L HA 0.056 4.398 4.340 0.002 0.000 0.275 686 L C 1.189 177.837 176.870 -0.370 0.000 1.207 686 L CA 0.249 54.947 54.840 -0.236 0.000 0.855 686 L CB -0.083 41.919 42.059 -0.095 0.000 1.114 686 L HN 0.464 nan 8.230 nan 0.000 0.485 687 H N 1.782 120.883 119.070 0.051 0.000 2.529 687 H HA 0.272 4.829 4.556 0.002 0.000 0.348 687 H C -0.464 174.900 175.328 0.061 0.000 1.152 687 H CA -0.839 55.243 56.048 0.056 0.000 1.202 687 H CB 1.776 31.572 29.762 0.057 0.000 1.562 687 H HN 0.200 nan 8.280 nan 0.000 0.515 688 V N 2.417 122.455 119.914 0.207 0.000 2.540 688 V HA -0.120 4.001 4.120 0.002 0.000 0.297 688 V C 0.764 176.980 176.094 0.204 0.000 1.024 688 V CA 0.232 62.642 62.300 0.184 0.000 1.105 688 V CB 0.150 32.080 31.823 0.178 0.000 0.938 688 V HN 0.649 nan 8.190 nan 0.000 0.482 689 D N 3.744 124.269 120.400 0.208 0.000 2.411 689 D HA 0.077 4.718 4.640 0.002 0.000 0.225 689 D C 0.544 177.010 176.300 0.276 0.000 1.156 689 D CA -0.391 53.743 54.000 0.223 0.000 0.874 689 D CB 0.613 41.523 40.800 0.183 0.000 1.034 689 D HN 0.548 nan 8.370 nan 0.000 0.502 690 Y N 3.589 123.966 120.300 0.129 0.000 2.165 690 Y HA -0.265 4.286 4.550 0.003 0.000 0.286 690 Y C 1.965 177.926 175.900 0.103 0.000 1.155 690 Y CA 2.061 60.221 58.100 0.102 0.000 1.164 690 Y CB -0.180 38.318 38.460 0.064 0.000 0.978 690 Y HN 0.367 nan 8.280 nan 0.000 0.513 691 S N -0.334 115.391 115.700 0.042 0.000 2.370 691 S HA -0.276 4.195 4.470 0.002 0.000 0.226 691 S C 1.565 176.142 174.600 -0.039 0.000 1.033 691 S CA 1.508 59.669 58.200 -0.066 0.000 1.011 691 S CB -1.072 62.179 63.200 0.086 0.000 0.852 691 S HN 0.781 nan 8.310 nan 0.000 0.457 692 W N 2.349 123.602 121.300 -0.078 0.000 2.381 692 W HA -0.088 4.573 4.660 0.000 0.000 0.301 692 W C 2.060 178.529 176.519 -0.083 0.000 1.205 692 W CA 0.739 58.049 57.345 -0.058 0.000 1.285 692 W CB -0.604 28.847 29.460 -0.016 0.000 1.133 692 W HN 0.005 nan 8.180 nan 0.000 0.521 693 V N 0.825 120.706 119.914 -0.055 0.000 2.287 693 V HA -0.325 3.796 4.120 0.002 0.000 0.248 693 V C 2.144 178.043 176.094 -0.325 0.000 1.053 693 V CA 2.025 64.200 62.300 -0.208 0.000 1.027 693 V CB -0.912 30.893 31.823 -0.030 0.000 0.646 693 V HN 0.073 nan 8.190 nan 0.000 0.447 694 I N 0.992 121.332 120.570 -0.382 0.000 2.315 694 I HA -0.165 4.007 4.170 0.002 0.000 0.248 694 I C 2.517 178.466 176.117 -0.280 0.000 1.117 694 I CA 1.922 63.010 61.300 -0.353 0.000 1.404 694 I CB -0.649 37.071 38.000 -0.468 0.000 1.071 694 I HN 0.437 nan 8.210 nan 0.000 0.419 695 S N -2.375 113.152 115.700 -0.288 0.000 2.607 695 S HA -0.024 4.447 4.470 0.002 0.000 0.224 695 S C 1.735 176.149 174.600 -0.310 0.000 0.969 695 S CA 1.070 59.129 58.200 -0.236 0.000 0.927 695 S CB -0.392 62.713 63.200 -0.158 0.000 0.772 695 S HN 0.389 nan 8.310 nan 0.000 0.533 696 T N 1.122 115.408 114.554 -0.445 0.000 2.969 696 T HA 0.207 4.558 4.350 0.002 0.000 0.250 696 T C 0.341 174.837 174.700 -0.340 0.000 1.021 696 T CA -0.011 61.771 62.100 -0.530 0.000 1.003 696 T CB 0.137 68.350 68.868 -1.092 0.000 1.040 696 T HN 0.374 nan 8.240 nan 0.000 0.492 697 E N 0.000 120.040 120.200 -0.267 0.000 2.725 697 E HA 0.000 4.351 4.350 0.002 0.000 0.291 697 E CA 0.000 56.296 56.400 -0.173 0.000 0.976 697 E CB 0.000 29.618 29.700 -0.137 0.000 0.812 697 E HN 0.000 nan 8.360 nan 0.000 0.440