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 3aem_1_B DATA FIRST_RESID 503 DATA SEQUENCE AQDITTTLLH PKGDHVLHSH AYPIFQTSTF CFDSTQQGAD LFMGKGEGHI DATA SEQUENCE YSRLGNPTVE QFEEMVCSIE GAAGSAAFGS GMGAISSSTL AFLQKGDHLI DATA SEQUENCE AGDTLYGCTV SLFTHWLPRF GIEVDLIDTS DVEKVKAAWK PNTKMVYLES DATA SEQUENCE PANPTCKVSD IKGIAVVCHE RGARLVVDAT FTSPCFLKPL ELGADIALHS DATA SEQUENCE VSKYINGHGD VIGGVSSAKT AEDIATIKFY RKDAGSLMAP MDAFLCARGM DATA SEQUENCE KTLPIRMQIH MENGLKVAKF LEQHEKIVKV NHPGLESFPG HDIAKKQMTG DATA SEQUENCE YGSTFLFEMK SFEAAKKLME HLKVCTLAVS LGCVDTLIEH PASMTHAAVP DATA SEQUENCE ENIMRKQGIT PELVRISVGI ENVDDIIADL KQALEL 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 503 A HA 0.000 nan 4.320 nan 0.000 0.244 503 A C 0.000 177.582 177.584 -0.003 0.000 1.274 503 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 503 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 504 Q N 1.278 121.076 119.800 -0.005 0.000 2.310 504 Q HA 0.031 4.376 4.340 0.008 0.000 0.315 504 Q C 0.089 176.090 176.000 0.002 0.000 1.081 504 Q CA 0.858 56.660 55.803 -0.003 0.000 0.981 504 Q CB 0.389 29.124 28.738 -0.005 0.000 1.184 504 Q HN 0.739 nan 8.270 nan 0.000 0.389 505 D N 2.287 122.691 120.400 0.007 0.000 2.339 505 D HA -0.028 4.617 4.640 0.008 0.000 0.245 505 D C 0.947 177.252 176.300 0.008 0.000 1.115 505 D CA -0.405 53.599 54.000 0.008 0.000 0.917 505 D CB 0.651 41.458 40.800 0.013 0.000 1.192 505 D HN 0.588 nan 8.370 nan 0.000 0.428 506 I N 2.372 122.941 120.570 -0.003 0.000 2.264 506 I HA -0.256 3.919 4.170 0.008 0.000 0.248 506 I C 2.160 178.273 176.117 -0.007 0.000 1.111 506 I CA 2.229 63.520 61.300 -0.015 0.000 1.382 506 I CB -0.843 37.135 38.000 -0.037 0.000 1.060 506 I HN 0.770 nan 8.210 nan 0.000 0.418 507 T N -2.998 111.558 114.554 0.003 0.000 2.684 507 T HA -0.207 4.148 4.350 0.008 0.000 0.267 507 T C 1.884 176.610 174.700 0.043 0.000 1.036 507 T CA 2.214 64.323 62.100 0.015 0.000 1.148 507 T CB -1.437 67.443 68.868 0.021 0.000 0.863 507 T HN 0.367 nan 8.240 nan 0.000 0.436 508 T N 1.719 116.313 114.554 0.066 0.000 2.746 508 T HA -0.085 4.270 4.350 0.008 0.000 0.267 508 T C 2.274 177.065 174.700 0.151 0.000 1.039 508 T CA 1.804 63.986 62.100 0.137 0.000 1.142 508 T CB -1.016 67.903 68.868 0.085 0.000 0.866 508 T HN 0.520 nan 8.240 nan 0.000 0.444 509 T N 2.534 117.129 114.554 0.069 0.000 2.684 509 T HA 0.016 4.371 4.350 0.008 0.000 0.267 509 T C 1.960 176.674 174.700 0.024 0.000 1.036 509 T CA 0.955 63.082 62.100 0.045 0.000 1.148 509 T CB -0.493 68.379 68.868 0.007 0.000 0.863 509 T HN 0.255 nan 8.240 nan 0.000 0.436 510 L N 0.218 121.440 121.223 -0.001 0.000 2.201 510 L HA 0.035 4.379 4.340 0.008 0.000 0.212 510 L C 2.250 179.090 176.870 -0.049 0.000 1.105 510 L CA 0.897 55.718 54.840 -0.031 0.000 0.775 510 L CB -0.407 41.630 42.059 -0.036 0.000 0.913 510 L HN 0.261 nan 8.230 nan 0.000 0.440 511 L N -1.581 119.615 121.223 -0.045 0.000 2.446 511 L HA -0.054 4.291 4.340 0.008 0.000 0.219 511 L C 0.359 176.983 176.870 -0.409 0.000 1.116 511 L CA 0.412 55.147 54.840 -0.175 0.000 0.844 511 L CB -0.039 41.949 42.059 -0.118 0.000 0.970 511 L HN 0.284 nan 8.230 nan 0.000 0.457 512 H N -0.391 118.682 119.070 0.005 0.000 2.386 512 H HA 0.217 4.776 4.556 0.005 0.000 0.232 512 H C -2.184 173.133 175.328 -0.018 0.000 1.416 512 H CA -1.669 54.385 56.048 0.010 0.000 1.285 512 H CB 0.089 29.866 29.762 0.025 0.000 1.625 512 H HN 0.026 nan 8.280 nan 0.000 0.521 513 P HA 0.036 nan 4.420 nan 0.000 0.272 513 P C -0.164 177.113 177.300 -0.038 0.000 1.223 513 P CA -0.480 62.599 63.100 -0.035 0.000 0.784 513 P CB 1.439 33.090 31.700 -0.082 0.000 0.923 514 K N 0.779 121.149 120.400 -0.049 0.000 2.276 514 K HA 0.478 4.802 4.320 0.008 0.000 0.259 514 K C 0.867 177.419 176.600 -0.079 0.000 1.001 514 K CA 0.158 56.413 56.287 -0.053 0.000 0.927 514 K CB -0.396 32.075 32.500 -0.049 0.000 0.969 514 K HN 0.968 nan 8.250 nan 0.000 0.490 515 G N 1.523 110.282 108.800 -0.070 0.000 2.525 515 G HA2 -0.085 3.880 3.960 0.008 0.000 0.685 515 G HA3 -0.085 3.880 3.960 0.008 0.000 0.685 515 G C -1.442 173.408 174.900 -0.084 0.000 1.285 515 G CA -0.943 44.120 45.100 -0.061 0.000 0.849 515 G HN 0.541 nan 8.290 nan 0.000 0.653 516 D N 0.347 120.727 120.400 -0.033 0.000 2.329 516 D HA 0.401 5.046 4.640 0.008 0.000 0.246 516 D C 0.606 176.880 176.300 -0.044 0.000 1.111 516 D CA 0.045 54.011 54.000 -0.057 0.000 0.941 516 D CB 0.612 41.417 40.800 0.007 0.000 1.169 516 D HN 0.504 nan 8.370 nan 0.000 0.441 517 H N -0.875 118.236 119.070 0.067 0.000 2.771 517 H HA 0.208 4.768 4.556 0.007 0.000 0.364 517 H C -0.164 175.168 175.328 0.008 0.000 1.133 517 H CA -0.269 55.810 56.048 0.052 0.000 1.423 517 H CB 0.738 30.500 29.762 -0.001 0.000 1.425 517 H HN -0.038 nan 8.280 nan 0.000 0.606 518 V N 4.693 124.658 119.914 0.085 0.000 2.383 518 V HA -0.020 4.105 4.120 0.008 0.000 0.275 518 V C 0.780 176.905 176.094 0.052 0.000 1.036 518 V CA -0.404 61.918 62.300 0.037 0.000 0.889 518 V CB 0.689 32.485 31.823 -0.044 0.000 0.985 518 V HN 0.779 nan 8.190 nan 0.000 0.459 519 L N 6.070 127.344 121.223 0.084 0.000 3.829 519 L HA -0.297 4.048 4.340 0.008 0.000 0.440 519 L C 1.093 178.101 176.870 0.230 0.000 1.192 519 L CA 0.649 55.577 54.840 0.147 0.000 0.848 519 L CB -1.515 40.592 42.059 0.080 0.000 1.744 519 L HN 1.096 nan 8.230 nan 0.000 0.920 520 H N -2.642 116.464 119.070 0.060 0.000 3.366 520 H HA -0.176 4.384 4.556 0.007 0.000 0.233 520 H C 1.121 176.429 175.328 -0.035 0.000 1.102 520 H CA 1.184 57.238 56.048 0.010 0.000 1.184 520 H CB -1.004 28.752 29.762 -0.009 0.000 1.216 520 H HN 0.535 nan 8.280 nan 0.000 0.317 521 S N -0.347 115.409 115.700 0.093 0.000 2.537 521 S HA -0.041 4.434 4.470 0.008 0.000 0.286 521 S C 1.570 176.227 174.600 0.095 0.000 1.299 521 S CA 0.190 58.432 58.200 0.070 0.000 1.067 521 S CB 0.664 63.879 63.200 0.024 0.000 0.864 521 S HN 0.551 nan 8.310 nan 0.000 0.494 522 H N 3.959 123.024 119.070 -0.008 0.000 2.307 522 H HA 0.106 4.666 4.556 0.007 0.000 0.303 522 H C 0.991 176.403 175.328 0.141 0.000 1.073 522 H CA 1.063 57.118 56.048 0.012 0.000 1.338 522 H CB -0.298 29.462 29.762 -0.003 0.000 1.389 522 H HN 0.743 nan 8.280 nan 0.000 0.503 523 A N 0.660 123.499 122.820 0.031 0.000 2.388 523 A HA 0.112 4.437 4.320 0.008 0.000 0.257 523 A C -0.959 176.714 177.584 0.148 0.000 1.095 523 A CA -0.259 51.807 52.037 0.048 0.000 0.791 523 A CB -0.336 18.746 19.000 0.137 0.000 1.029 523 A HN 0.535 nan 8.150 nan 0.000 0.489 524 Y N 3.394 123.762 120.300 0.114 0.000 2.465 524 Y HA 0.326 4.880 4.550 0.007 0.000 0.331 524 Y C -1.825 174.195 175.900 0.200 0.000 1.102 524 Y CA -1.221 56.977 58.100 0.165 0.000 1.358 524 Y CB 0.320 38.866 38.460 0.143 0.000 1.213 524 Y HN 0.513 nan 8.280 nan 0.000 0.525 525 P HA 0.071 nan 4.420 nan 0.000 0.269 525 P C -0.792 176.508 177.300 0.000 0.000 1.217 525 P CA 0.198 63.187 63.100 -0.186 0.000 0.783 525 P CB 0.541 31.966 31.700 -0.457 0.000 0.898 526 I N 2.092 122.566 120.570 -0.160 0.000 2.291 526 I HA 0.160 4.334 4.170 0.008 0.000 0.292 526 I C 0.108 176.128 176.117 -0.162 0.000 1.064 526 I CA -0.258 60.991 61.300 -0.085 0.000 1.269 526 I CB -0.226 37.614 38.000 -0.266 0.000 1.418 526 I HN 0.221 nan 8.210 nan 0.000 0.485 527 F N 4.816 124.764 119.950 -0.003 0.000 2.626 527 F HA 0.129 4.660 4.527 0.007 0.000 0.353 527 F C 1.152 176.908 175.800 -0.074 0.000 1.230 527 F CA -0.342 57.637 58.000 -0.035 0.000 1.298 527 F CB 0.056 39.082 39.000 0.043 0.000 1.670 527 F HN 0.485 nan 8.300 nan 0.000 0.633 528 Q N 2.489 122.255 119.800 -0.058 0.000 3.004 528 Q HA 0.138 4.483 4.340 0.008 0.000 0.256 528 Q C -0.224 175.711 176.000 -0.109 0.000 1.387 528 Q CA 0.113 55.870 55.803 -0.076 0.000 0.962 528 Q CB 0.100 28.772 28.738 -0.110 0.000 1.676 528 Q HN 0.427 nan 8.270 nan 0.000 0.568 529 T N -0.500 113.989 114.554 -0.109 0.000 2.900 529 T HA 0.457 4.812 4.350 0.008 0.000 0.303 529 T C 0.683 175.258 174.700 -0.210 0.000 1.142 529 T CA 0.061 62.040 62.100 -0.202 0.000 1.007 529 T CB 1.211 69.859 68.868 -0.367 0.000 1.156 529 T HN 0.440 nan 8.240 nan 0.000 0.490 530 S N 2.055 117.628 115.700 -0.213 0.000 2.398 530 S HA 0.221 4.695 4.470 0.008 0.000 0.220 530 S C 1.071 175.527 174.600 -0.240 0.000 1.046 530 S CA 0.387 58.434 58.200 -0.255 0.000 0.953 530 S CB -0.265 62.858 63.200 -0.128 0.000 0.856 530 S HN 0.719 nan 8.310 nan 0.000 0.506 531 T N 0.362 114.834 114.554 -0.137 0.000 2.927 531 T HA 0.709 5.064 4.350 0.008 0.000 0.286 531 T C -1.819 172.699 174.700 -0.302 0.000 1.040 531 T CA -0.791 61.338 62.100 0.048 0.000 1.010 531 T CB 0.822 69.789 68.868 0.165 0.000 1.177 531 T HN 0.193 nan 8.240 nan 0.000 0.546 532 F N 0.290 120.198 119.950 -0.069 0.000 2.588 532 F HA 0.549 5.081 4.527 0.007 0.000 0.314 532 F C 0.217 175.827 175.800 -0.316 0.000 1.069 532 F CA -0.829 57.098 58.000 -0.121 0.000 0.931 532 F CB 1.286 40.254 39.000 -0.054 0.000 1.260 532 F HN 0.524 nan 8.300 nan 0.000 0.465 533 C N 2.053 121.318 119.300 -0.057 0.000 2.466 533 C HA 0.567 5.032 4.460 0.008 0.000 0.379 533 C C -0.303 174.628 174.990 -0.098 0.000 1.251 533 C CA -0.671 58.264 59.018 -0.138 0.000 2.263 533 C CB -0.296 27.445 27.740 0.001 0.000 2.511 533 C HN 0.421 nan 8.230 nan 0.000 0.573 534 F N 1.021 121.049 119.950 0.130 0.000 2.470 534 F HA 0.313 4.845 4.527 0.008 0.000 0.329 534 F C 1.300 177.150 175.800 0.084 0.000 1.072 534 F CA -0.795 57.270 58.000 0.109 0.000 0.989 534 F CB 0.585 39.652 39.000 0.112 0.000 1.193 534 F HN 0.548 nan 8.300 nan 0.000 0.481 535 D N -0.057 120.516 120.400 0.289 0.000 2.289 535 D HA 0.022 4.667 4.640 0.008 0.000 0.207 535 D C 0.299 176.680 176.300 0.136 0.000 0.966 535 D CA 0.983 55.083 54.000 0.167 0.000 0.868 535 D CB 0.284 41.158 40.800 0.124 0.000 0.943 535 D HN 0.421 nan 8.370 nan 0.000 0.514 536 S N -2.590 113.196 115.700 0.144 0.000 2.611 536 S HA 0.179 4.653 4.470 0.008 0.000 0.270 536 S C 0.696 175.330 174.600 0.056 0.000 1.131 536 S CA -0.634 57.617 58.200 0.085 0.000 0.826 536 S CB 1.301 64.529 63.200 0.047 0.000 1.095 536 S HN -0.149 nan 8.310 nan 0.000 0.461 537 T N 1.305 115.881 114.554 0.036 0.000 2.684 537 T HA -0.180 4.174 4.350 0.008 0.000 0.267 537 T C 1.751 176.411 174.700 -0.067 0.000 1.036 537 T CA 2.297 64.395 62.100 -0.004 0.000 1.148 537 T CB -0.542 68.329 68.868 0.005 0.000 0.863 537 T HN 0.685 nan 8.240 nan 0.000 0.436 538 Q N 0.890 120.664 119.800 -0.043 0.000 2.084 538 Q HA -0.088 4.257 4.340 0.008 0.000 0.202 538 Q C 2.397 178.345 176.000 -0.086 0.000 0.978 538 Q CA 1.472 57.243 55.803 -0.052 0.000 0.844 538 Q CB -0.400 28.323 28.738 -0.026 0.000 0.898 538 Q HN 0.469 nan 8.270 nan 0.000 0.426 539 Q N -0.799 118.951 119.800 -0.084 0.000 2.050 539 Q HA -0.136 4.208 4.340 0.008 0.000 0.202 539 Q C 1.828 177.644 176.000 -0.306 0.000 0.980 539 Q CA 1.794 57.531 55.803 -0.109 0.000 0.840 539 Q CB -0.540 28.190 28.738 -0.013 0.000 0.898 539 Q HN 0.530 nan 8.270 nan 0.000 0.424 540 G N 0.496 108.926 108.800 -0.618 0.000 2.433 540 G HA2 -0.242 3.723 3.960 0.008 0.000 0.216 540 G HA3 -0.242 3.723 3.960 0.008 0.000 0.216 540 G C 1.549 176.156 174.900 -0.489 0.000 1.186 540 G CA 1.476 45.706 45.100 -1.450 0.000 0.779 540 G HN 0.522 nan 8.290 nan 0.000 0.543 541 A N 1.164 123.844 122.820 -0.233 0.000 1.892 541 A HA -0.130 4.195 4.320 0.008 0.000 0.218 541 A C 2.116 179.688 177.584 -0.021 0.000 1.188 541 A CA 2.327 54.329 52.037 -0.059 0.000 0.631 541 A CB -0.641 18.319 19.000 -0.066 0.000 0.822 541 A HN 0.303 nan 8.150 nan 0.000 0.447 542 D N 0.001 120.359 120.400 -0.071 0.000 2.116 542 D HA -0.150 4.495 4.640 0.008 0.000 0.193 542 D C 1.910 178.180 176.300 -0.050 0.000 0.998 542 D CA 1.190 55.160 54.000 -0.050 0.000 0.836 542 D CB -0.413 40.353 40.800 -0.057 0.000 0.951 542 D HN 0.459 nan 8.370 nan 0.000 0.449 543 L N -0.619 120.542 121.223 -0.104 0.000 2.083 543 L HA -0.156 4.189 4.340 0.008 0.000 0.209 543 L C 2.307 179.104 176.870 -0.122 0.000 1.083 543 L CA 0.770 55.532 54.840 -0.130 0.000 0.752 543 L CB -0.371 41.587 42.059 -0.168 0.000 0.899 543 L HN 0.002 nan 8.230 nan 0.000 0.433 544 F N -0.689 119.211 119.950 -0.083 0.000 2.293 544 F HA -0.152 4.380 4.527 0.008 0.000 0.300 544 F C 2.308 178.095 175.800 -0.023 0.000 1.086 544 F CA 1.040 59.022 58.000 -0.030 0.000 1.375 544 F CB -0.160 38.821 39.000 -0.032 0.000 1.045 544 F HN 0.026 nan 8.300 nan 0.000 0.516 545 M N -0.783 118.888 119.600 0.118 0.000 2.561 545 M HA 0.200 4.685 4.480 0.008 0.000 0.238 545 M C 1.452 177.763 176.300 0.019 0.000 1.131 545 M CA 0.689 56.025 55.300 0.060 0.000 1.046 545 M CB -0.144 32.475 32.600 0.032 0.000 1.532 545 M HN 0.244 nan 8.290 nan 0.000 0.497 546 G N 1.650 110.446 108.800 -0.007 0.000 2.143 546 G HA2 -0.253 3.712 3.960 0.008 0.000 0.248 546 G HA3 -0.253 3.712 3.960 0.008 0.000 0.248 546 G C -0.108 174.767 174.900 -0.041 0.000 0.991 546 G CA 0.080 45.160 45.100 -0.034 0.000 0.689 546 G HN 0.438 nan 8.290 nan 0.000 0.522 547 K N 0.425 120.802 120.400 -0.039 0.000 2.183 547 K HA 0.578 4.902 4.320 0.008 0.000 0.274 547 K C 0.809 177.379 176.600 -0.049 0.000 1.009 547 K CA 0.205 56.470 56.287 -0.037 0.000 0.888 547 K CB 1.522 34.005 32.500 -0.028 0.000 1.078 547 K HN 1.384 nan 8.250 nan 0.000 0.459 548 G N 2.129 110.901 108.800 -0.047 0.000 2.757 548 G HA2 -0.167 3.797 3.960 0.008 0.000 0.638 548 G HA3 -0.167 3.797 3.960 0.008 0.000 0.638 548 G C -1.151 173.708 174.900 -0.069 0.000 1.344 548 G CA -0.847 44.224 45.100 -0.047 0.000 0.855 548 G HN 0.491 nan 8.290 nan 0.000 0.537 549 E N 0.120 120.281 120.200 -0.064 0.000 2.207 549 E HA 0.754 5.109 4.350 0.008 0.000 0.270 549 E C 0.608 177.147 176.600 -0.103 0.000 0.927 549 E CA 0.382 56.724 56.400 -0.096 0.000 0.799 549 E CB 1.594 31.255 29.700 -0.065 0.000 1.172 549 E HN 2.128 nan 8.360 nan 0.000 0.404 550 G N 1.495 110.167 108.800 -0.213 0.000 2.362 550 G HA2 0.134 4.099 3.960 0.008 0.000 0.288 550 G HA3 0.134 4.099 3.960 0.008 0.000 0.288 550 G C -1.622 172.965 174.900 -0.521 0.000 1.305 550 G CA -0.952 44.027 45.100 -0.201 0.000 0.910 550 G HN 0.517 nan 8.290 nan 0.000 0.518 551 H N -1.697 117.197 119.070 -0.293 0.000 2.865 551 H HA 0.775 5.336 4.556 0.008 0.000 0.372 551 H C 0.913 176.034 175.328 -0.344 0.000 1.173 551 H CA -0.581 55.118 56.048 -0.581 0.000 1.147 551 H CB 2.198 31.112 29.762 -1.413 0.000 1.805 551 H HN 0.385 nan 8.280 nan 0.000 0.553 552 I N -0.623 119.858 120.570 -0.149 0.000 3.746 552 I HA 0.175 4.350 4.170 0.008 0.000 0.262 552 I C -0.983 175.347 176.117 0.355 0.000 1.153 552 I CA -0.001 61.358 61.300 0.099 0.000 1.395 552 I CB 0.944 38.874 38.000 -0.117 0.000 1.589 552 I HN 0.353 nan 8.210 nan 0.000 0.441 553 Y N -0.040 120.352 120.300 0.153 0.000 2.424 553 Y HA 0.253 4.808 4.550 0.008 0.000 0.323 553 Y C 0.667 176.693 175.900 0.209 0.000 1.174 553 Y CA -0.945 57.300 58.100 0.241 0.000 1.060 553 Y CB 1.669 40.212 38.460 0.139 0.000 1.314 553 Y HN -0.125 nan 8.280 nan 0.000 0.439 554 S N 3.443 119.031 115.700 -0.186 0.000 2.419 554 S HA -0.181 4.294 4.470 0.008 0.000 0.235 554 S C 1.897 176.431 174.600 -0.110 0.000 1.019 554 S CA 1.685 59.837 58.200 -0.081 0.000 0.982 554 S CB -0.179 62.964 63.200 -0.095 0.000 0.789 554 S HN 0.743 nan 8.310 nan 0.000 0.490 555 R N 0.980 121.371 120.500 -0.181 0.000 2.096 555 R HA 0.001 4.345 4.340 0.008 0.000 0.235 555 R C 1.910 178.249 176.300 0.066 0.000 1.127 555 R CA 1.110 57.221 56.100 0.018 0.000 0.968 555 R CB -0.254 30.151 30.300 0.175 0.000 0.861 555 R HN 0.375 nan 8.270 nan 0.000 0.440 556 L N -1.127 120.169 121.223 0.121 0.000 2.179 556 L HA 0.195 4.540 4.340 0.008 0.000 0.208 556 L C 0.793 177.668 176.870 0.008 0.000 1.096 556 L CA 0.574 55.450 54.840 0.060 0.000 0.779 556 L CB 0.087 42.178 42.059 0.052 0.000 0.922 556 L HN 0.386 nan 8.230 nan 0.000 0.443 557 G N 0.157 108.967 108.800 0.018 0.000 2.174 557 G HA2 0.065 4.029 3.960 0.008 0.000 0.312 557 G HA3 0.065 4.029 3.960 0.008 0.000 0.312 557 G C -1.909 173.025 174.900 0.058 0.000 1.663 557 G CA -0.627 44.487 45.100 0.024 0.000 0.920 557 G HN -0.052 nan 8.290 nan 0.000 0.664 558 N N 3.142 121.855 118.700 0.022 0.000 2.314 558 N HA 0.488 5.233 4.740 0.008 0.000 0.294 558 N C -1.945 173.496 175.510 -0.115 0.000 1.029 558 N CA -1.999 51.041 53.050 -0.016 0.000 0.845 558 N CB 3.496 42.017 38.487 0.056 0.000 1.321 558 N HN 0.060 nan 8.380 nan 0.000 0.481 559 P HA -0.035 nan 4.420 nan 0.000 0.217 559 P C 1.053 178.330 177.300 -0.038 0.000 1.150 559 P CA 1.387 64.293 63.100 -0.324 0.000 0.832 559 P CB 0.274 31.507 31.700 -0.779 0.000 0.787 560 T N -0.653 114.006 114.554 0.174 0.000 2.746 560 T HA -0.082 4.273 4.350 0.008 0.000 0.267 560 T C 1.864 176.628 174.700 0.108 0.000 1.039 560 T CA 1.211 63.477 62.100 0.277 0.000 1.142 560 T CB -1.003 68.100 68.868 0.392 0.000 0.866 560 T HN -0.103 nan 8.240 nan 0.000 0.444 561 V N 1.530 121.496 119.914 0.087 0.000 2.307 561 V HA -0.162 3.963 4.120 0.008 0.000 0.245 561 V C 2.466 178.597 176.094 0.063 0.000 1.045 561 V CA 1.668 64.019 62.300 0.086 0.000 1.024 561 V CB -0.645 31.208 31.823 0.050 0.000 0.651 561 V HN 0.514 nan 8.190 nan 0.000 0.449 562 E N -0.443 119.752 120.200 -0.007 0.000 2.160 562 E HA -0.274 4.081 4.350 0.008 0.000 0.195 562 E C 2.346 178.884 176.600 -0.103 0.000 0.991 562 E CA 1.189 57.562 56.400 -0.046 0.000 0.810 562 E CB -0.158 29.521 29.700 -0.034 0.000 0.742 562 E HN 0.534 nan 8.360 nan 0.000 0.466 563 Q N -0.041 119.652 119.800 -0.178 0.000 2.050 563 Q HA -0.186 4.158 4.340 0.008 0.000 0.202 563 Q C 2.044 177.976 176.000 -0.114 0.000 0.980 563 Q CA 1.296 56.935 55.803 -0.273 0.000 0.840 563 Q CB -0.191 28.173 28.738 -0.624 0.000 0.898 563 Q HN 0.344 nan 8.270 nan 0.000 0.424 564 F N 1.615 121.483 119.950 -0.137 0.000 2.134 564 F HA -0.196 4.335 4.527 0.006 0.000 0.299 564 F C 1.978 177.735 175.800 -0.071 0.000 1.097 564 F CA 1.619 59.566 58.000 -0.088 0.000 1.264 564 F CB 0.054 39.023 39.000 -0.052 0.000 1.001 564 F HN 0.125 nan 8.300 nan 0.000 0.479 565 E N 0.076 120.181 120.200 -0.158 0.000 2.097 565 E HA -0.290 4.065 4.350 0.008 0.000 0.196 565 E C 2.033 178.490 176.600 -0.240 0.000 1.000 565 E CA 1.790 58.054 56.400 -0.225 0.000 0.804 565 E CB -0.237 29.412 29.700 -0.086 0.000 0.740 565 E HN 0.526 nan 8.360 nan 0.000 0.454 566 E N 0.285 120.372 120.200 -0.187 0.000 2.058 566 E HA -0.183 4.171 4.350 0.008 0.000 0.194 566 E C 2.023 178.516 176.600 -0.178 0.000 0.997 566 E CA 1.262 57.568 56.400 -0.157 0.000 0.801 566 E CB 0.016 29.631 29.700 -0.141 0.000 0.746 566 E HN 0.213 nan 8.360 nan 0.000 0.450 567 M N -0.452 119.013 119.600 -0.225 0.000 2.080 567 M HA -0.206 4.279 4.480 0.008 0.000 0.260 567 M C 2.216 178.364 176.300 -0.253 0.000 1.068 567 M CA 1.218 56.386 55.300 -0.219 0.000 1.109 567 M CB -0.220 32.252 32.600 -0.214 0.000 1.342 567 M HN 0.059 nan 8.290 nan 0.000 0.405 568 V N -0.588 119.091 119.914 -0.392 0.000 2.307 568 V HA -0.295 3.830 4.120 0.008 0.000 0.245 568 V C 2.447 178.435 176.094 -0.176 0.000 1.045 568 V CA 1.798 63.902 62.300 -0.326 0.000 1.024 568 V CB -0.665 30.898 31.823 -0.434 0.000 0.651 568 V HN 0.695 nan 8.190 nan 0.000 0.449 569 C N 1.056 120.261 119.300 -0.157 0.000 2.413 569 C HA -0.169 4.296 4.460 0.008 0.000 0.277 569 C C 3.372 178.318 174.990 -0.073 0.000 1.265 569 C CA 1.604 60.569 59.018 -0.088 0.000 1.752 569 C CB -1.118 26.574 27.740 -0.079 0.000 1.998 569 C HN 0.784 nan 8.230 nan 0.000 0.489 570 S N 0.376 116.023 115.700 -0.089 0.000 2.368 570 S HA -0.204 4.271 4.470 0.008 0.000 0.225 570 S C 1.884 176.448 174.600 -0.060 0.000 1.030 570 S CA 1.812 59.972 58.200 -0.067 0.000 0.999 570 S CB -0.882 62.278 63.200 -0.067 0.000 0.844 570 S HN 0.751 nan 8.310 nan 0.000 0.459 571 I N 1.248 121.773 120.570 -0.076 0.000 2.439 571 I HA -0.052 4.122 4.170 0.008 0.000 0.251 571 I C 2.109 178.201 176.117 -0.042 0.000 1.139 571 I CA 1.230 62.490 61.300 -0.066 0.000 1.438 571 I CB -0.094 37.851 38.000 -0.091 0.000 1.085 571 I HN 0.220 nan 8.210 nan 0.000 0.427 572 E N 0.960 121.141 120.200 -0.032 0.000 2.358 572 E HA 0.002 4.357 4.350 0.008 0.000 0.195 572 E C 1.439 178.037 176.600 -0.003 0.000 1.010 572 E CA 0.823 57.223 56.400 0.001 0.000 0.856 572 E CB -0.114 29.600 29.700 0.023 0.000 0.795 572 E HN 0.623 nan 8.360 nan 0.000 0.504 573 G N 1.729 110.520 108.800 -0.016 0.000 2.246 573 G HA2 -0.273 3.692 3.960 0.008 0.000 0.273 573 G HA3 -0.273 3.692 3.960 0.008 0.000 0.273 573 G C 0.375 175.270 174.900 -0.008 0.000 1.055 573 G CA 0.416 45.508 45.100 -0.014 0.000 0.851 573 G HN 0.495 nan 8.290 nan 0.000 0.500 574 A N -0.775 122.041 122.820 -0.008 0.000 2.246 574 A HA 0.929 5.254 4.320 0.008 0.000 0.291 574 A C 1.628 179.211 177.584 -0.001 0.000 1.103 574 A CA 0.593 52.631 52.037 0.002 0.000 0.844 574 A CB 0.672 19.678 19.000 0.011 0.000 1.136 574 A HN 1.657 nan 8.150 nan 0.000 0.500 575 A N -0.618 122.207 122.820 0.009 0.000 2.016 575 A HA 0.485 4.810 4.320 0.008 0.000 0.217 575 A C 1.084 178.672 177.584 0.006 0.000 1.162 575 A CA 1.458 53.500 52.037 0.008 0.000 0.662 575 A CB -0.451 18.560 19.000 0.018 0.000 0.812 575 A HN 2.190 nan 8.150 nan 0.000 0.450 576 G N -2.336 106.472 108.800 0.013 0.000 2.519 576 G HA2 0.488 4.453 3.960 0.008 0.000 0.292 576 G HA3 0.488 4.453 3.960 0.008 0.000 0.292 576 G C -1.224 173.689 174.900 0.020 0.000 1.507 576 G CA 0.038 45.143 45.100 0.007 0.000 0.806 576 G HN 0.306 nan 8.290 nan 0.000 0.523 577 S N -1.114 114.587 115.700 0.001 0.000 2.570 577 S HA 0.898 5.372 4.470 0.008 0.000 0.286 577 S C -0.213 174.392 174.600 0.008 0.000 1.099 577 S CA -0.172 58.038 58.200 0.018 0.000 0.913 577 S CB 1.923 65.100 63.200 -0.038 0.000 1.085 577 S HN 1.711 nan 8.310 nan 0.000 0.480 578 A N 1.222 124.069 122.820 0.045 0.000 2.343 578 A HA 0.868 5.192 4.320 0.008 0.000 0.316 578 A C -0.324 177.155 177.584 -0.175 0.000 1.104 578 A CA -0.728 51.244 52.037 -0.108 0.000 0.768 578 A CB 0.985 19.911 19.000 -0.123 0.000 1.213 578 A HN 1.052 nan 8.150 nan 0.000 0.456 579 A N 1.580 124.248 122.820 -0.255 0.000 2.303 579 A HA 0.892 5.217 4.320 0.008 0.000 0.317 579 A C -0.796 176.525 177.584 -0.439 0.000 1.149 579 A CA -0.218 51.776 52.037 -0.071 0.000 0.822 579 A CB 0.216 19.314 19.000 0.162 0.000 1.131 579 A HN 0.749 nan 8.150 nan 0.000 0.493 580 F N -0.392 119.639 119.950 0.136 0.000 2.640 580 F HA 0.545 5.076 4.527 0.007 0.000 0.324 580 F C 1.506 177.348 175.800 0.069 0.000 1.077 580 F CA -0.104 57.955 58.000 0.098 0.000 0.965 580 F CB 1.809 40.873 39.000 0.108 0.000 1.351 580 F HN 0.604 nan 8.300 nan 0.000 0.487 581 G N -0.399 108.555 108.800 0.256 0.000 2.598 581 G HA2 0.274 4.239 3.960 0.008 0.000 0.215 581 G HA3 0.274 4.239 3.960 0.008 0.000 0.215 581 G C -0.152 174.823 174.900 0.126 0.000 1.131 581 G CA 0.874 46.059 45.100 0.141 0.000 0.785 581 G HN 0.618 nan 8.290 nan 0.000 0.539 582 S N -3.410 112.390 115.700 0.166 0.000 2.587 582 S HA 0.526 5.001 4.470 0.008 0.000 0.269 582 S C 1.064 175.733 174.600 0.116 0.000 1.154 582 S CA 0.130 58.397 58.200 0.112 0.000 0.824 582 S CB 1.046 64.291 63.200 0.075 0.000 1.118 582 S HN 0.363 nan 8.310 nan 0.000 0.462 583 G N 0.838 109.688 108.800 0.084 0.000 2.469 583 G HA2 -0.167 3.798 3.960 0.008 0.000 0.219 583 G HA3 -0.167 3.798 3.960 0.008 0.000 0.219 583 G C 1.173 176.092 174.900 0.031 0.000 1.150 583 G CA 1.330 46.471 45.100 0.068 0.000 0.763 583 G HN 0.550 nan 8.290 nan 0.000 0.561 584 M N 1.164 120.788 119.600 0.040 0.000 2.108 584 M HA -0.007 4.477 4.480 0.008 0.000 0.261 584 M C 2.808 179.084 176.300 -0.041 0.000 1.066 584 M CA 1.185 56.498 55.300 0.022 0.000 1.107 584 M CB -1.806 30.825 32.600 0.053 0.000 1.356 584 M HN 0.265 nan 8.290 nan 0.000 0.406 585 G N -0.162 108.615 108.800 -0.040 0.000 2.440 585 G HA2 -0.087 3.877 3.960 0.008 0.000 0.218 585 G HA3 -0.087 3.877 3.960 0.008 0.000 0.218 585 G C 1.680 176.217 174.900 -0.605 0.000 1.154 585 G CA 1.306 46.330 45.100 -0.127 0.000 0.767 585 G HN 0.557 nan 8.290 nan 0.000 0.552 586 A N 0.606 123.055 122.820 -0.619 0.000 1.898 586 A HA 0.082 4.407 4.320 0.008 0.000 0.216 586 A C 2.403 179.753 177.584 -0.391 0.000 1.181 586 A CA 1.246 52.764 52.037 -0.866 0.000 0.620 586 A CB -0.307 18.576 19.000 -0.195 0.000 0.819 586 A HN 0.384 nan 8.150 nan 0.000 0.442 587 I N -0.710 119.771 120.570 -0.150 0.000 2.202 587 I HA -0.206 3.969 4.170 0.008 0.000 0.242 587 I C 2.752 178.852 176.117 -0.028 0.000 1.091 587 I CA 1.366 62.672 61.300 0.010 0.000 1.368 587 I CB -0.367 37.659 38.000 0.042 0.000 1.058 587 I HN 0.219 nan 8.210 nan 0.000 0.410 588 S N 0.440 116.092 115.700 -0.081 0.000 2.359 588 S HA -0.180 4.295 4.470 0.008 0.000 0.224 588 S C 2.136 176.592 174.600 -0.240 0.000 1.035 588 S CA 1.960 60.122 58.200 -0.063 0.000 1.018 588 S CB -0.191 63.010 63.200 0.002 0.000 0.876 588 S HN 0.407 nan 8.310 nan 0.000 0.448 589 S N 1.016 116.527 115.700 -0.314 0.000 2.453 589 S HA 0.061 4.536 4.470 0.008 0.000 0.231 589 S C 1.815 176.218 174.600 -0.329 0.000 1.005 589 S CA 0.478 58.400 58.200 -0.464 0.000 0.949 589 S CB -0.069 63.057 63.200 -0.123 0.000 0.774 589 S HN 0.397 nan 8.310 nan 0.000 0.510 590 S N 1.043 116.664 115.700 -0.131 0.000 2.528 590 S HA 0.008 4.483 4.470 0.008 0.000 0.219 590 S C 2.020 176.760 174.600 0.234 0.000 0.985 590 S CA 0.977 59.252 58.200 0.125 0.000 0.914 590 S CB -0.018 63.284 63.200 0.170 0.000 0.776 590 S HN 0.841 nan 8.310 nan 0.000 0.526 591 T N -0.202 114.390 114.554 0.063 0.000 3.111 591 T HA 0.285 4.640 4.350 0.008 0.000 0.236 591 T C 1.594 176.284 174.700 -0.018 0.000 0.984 591 T CA -0.093 62.069 62.100 0.102 0.000 1.195 591 T CB -0.611 68.300 68.868 0.073 0.000 0.929 591 T HN 0.194 nan 8.240 nan 0.000 0.431 592 L N 1.447 122.548 121.223 -0.204 0.000 2.465 592 L HA 0.290 4.635 4.340 0.008 0.000 0.224 592 L C 3.008 179.618 176.870 -0.433 0.000 1.145 592 L CA 0.629 55.329 54.840 -0.234 0.000 0.834 592 L CB -0.497 41.473 42.059 -0.148 0.000 0.944 592 L HN 0.428 nan 8.230 nan 0.000 0.451 593 A N -0.416 121.938 122.820 -0.777 0.000 2.067 593 A HA -0.091 4.233 4.320 0.008 0.000 0.219 593 A C 1.754 178.931 177.584 -0.677 0.000 1.158 593 A CA 1.359 52.958 52.037 -0.729 0.000 0.661 593 A CB -0.328 18.137 19.000 -0.891 0.000 0.801 593 A HN 0.406 nan 8.150 nan 0.000 0.452 594 F N -1.197 118.722 119.950 -0.050 0.000 2.577 594 F HA 0.350 4.882 4.527 0.007 0.000 0.276 594 F C 0.603 176.399 175.800 -0.007 0.000 1.032 594 F CA -0.461 57.534 58.000 -0.007 0.000 1.297 594 F CB -0.065 38.930 39.000 -0.009 0.000 1.061 594 F HN -0.126 nan 8.300 nan 0.000 0.680 595 L N 2.486 123.801 121.223 0.153 0.000 2.397 595 L HA 0.272 4.617 4.340 0.008 0.000 0.271 595 L C -0.110 176.802 176.870 0.070 0.000 1.148 595 L CA -0.083 54.807 54.840 0.084 0.000 0.825 595 L CB 0.694 42.774 42.059 0.035 0.000 1.117 595 L HN 0.248 nan 8.230 nan 0.000 0.456 596 Q N 2.013 121.853 119.800 0.067 0.000 2.553 596 Q HA 0.365 4.710 4.340 0.008 0.000 0.293 596 Q C -1.015 175.026 176.000 0.069 0.000 1.038 596 Q CA -1.211 54.633 55.803 0.068 0.000 0.777 596 Q CB 1.722 30.495 28.738 0.059 0.000 1.487 596 Q HN 0.363 nan 8.270 nan 0.000 0.426 597 K N -0.262 120.184 120.400 0.077 0.000 2.511 597 K HA 0.018 4.342 4.320 0.008 0.000 0.277 597 K C 0.628 177.258 176.600 0.049 0.000 1.025 597 K CA 1.948 58.278 56.287 0.071 0.000 1.112 597 K CB -0.667 31.874 32.500 0.070 0.000 0.859 597 K HN 0.921 nan 8.250 nan 0.000 0.485 598 G N 3.118 111.943 108.800 0.042 0.000 2.213 598 G HA2 -0.199 3.766 3.960 0.008 0.000 0.236 598 G HA3 -0.199 3.766 3.960 0.008 0.000 0.236 598 G C -0.345 174.572 174.900 0.028 0.000 0.991 598 G CA 0.163 45.280 45.100 0.029 0.000 0.629 598 G HN 0.712 nan 8.290 nan 0.000 0.517 599 D N 0.048 120.468 120.400 0.033 0.000 2.329 599 D HA 0.576 5.221 4.640 0.008 0.000 0.246 599 D C 0.175 176.499 176.300 0.040 0.000 1.111 599 D CA 0.149 54.164 54.000 0.026 0.000 0.941 599 D CB 1.111 41.920 40.800 0.016 0.000 1.169 599 D HN 0.449 nan 8.370 nan 0.000 0.441 600 H N -0.050 118.951 119.070 -0.115 0.000 2.538 600 H HA 0.542 5.103 4.556 0.008 0.000 0.353 600 H C -1.661 173.539 175.328 -0.212 0.000 1.109 600 H CA -0.947 55.005 56.048 -0.159 0.000 1.192 600 H CB 1.009 30.661 29.762 -0.182 0.000 1.555 600 H HN 0.163 nan 8.280 nan 0.000 0.518 601 L N 5.835 126.651 121.223 -0.679 0.000 2.341 601 L HA 0.528 4.873 4.340 0.008 0.000 0.278 601 L C -1.479 174.929 176.870 -0.771 0.000 1.005 601 L CA -0.443 54.020 54.840 -0.628 0.000 0.818 601 L CB 1.092 42.858 42.059 -0.488 0.000 1.259 601 L HN 0.736 nan 8.230 nan 0.000 0.418 602 I N 5.172 125.406 120.570 -0.560 0.000 2.339 602 I HA 0.683 4.857 4.170 0.008 0.000 0.290 602 I C -0.049 175.974 176.117 -0.155 0.000 0.994 602 I CA -0.341 60.761 61.300 -0.330 0.000 1.191 602 I CB 1.508 39.372 38.000 -0.226 0.000 1.343 602 I HN 0.832 nan 8.210 nan 0.000 0.458 603 A N 4.679 127.456 122.820 -0.073 0.000 2.380 603 A HA 0.809 5.134 4.320 0.008 0.000 0.315 603 A C 0.116 177.784 177.584 0.140 0.000 1.101 603 A CA -0.634 51.460 52.037 0.094 0.000 0.771 603 A CB 1.243 20.328 19.000 0.142 0.000 1.287 603 A HN 0.749 nan 8.150 nan 0.000 0.436 604 G N 0.304 109.225 108.800 0.201 0.000 2.484 604 G HA2 0.297 4.262 3.960 0.008 0.000 0.235 604 G HA3 0.297 4.262 3.960 0.008 0.000 0.235 604 G C 0.373 175.354 174.900 0.135 0.000 1.282 604 G CA 0.570 45.759 45.100 0.148 0.000 0.857 604 G HN 0.853 nan 8.290 nan 0.000 0.571 605 D N -0.487 119.968 120.400 0.091 0.000 2.317 605 D HA -0.032 4.613 4.640 0.008 0.000 0.211 605 D C 0.873 177.212 176.300 0.066 0.000 0.966 605 D CA 0.617 54.660 54.000 0.073 0.000 0.876 605 D CB -0.048 40.783 40.800 0.051 0.000 0.927 605 D HN 0.180 nan 8.370 nan 0.000 0.519 606 T N 0.956 115.551 114.554 0.068 0.000 2.821 606 T HA 0.592 4.946 4.350 0.008 0.000 0.307 606 T C -0.154 174.591 174.700 0.075 0.000 1.034 606 T CA -0.621 61.509 62.100 0.051 0.000 0.953 606 T CB 0.961 69.842 68.868 0.021 0.000 0.968 606 T HN 0.019 nan 8.240 nan 0.000 0.462 607 L N 1.650 122.937 121.223 0.107 0.000 2.359 607 L HA 0.562 4.907 4.340 0.008 0.000 0.256 607 L C -0.541 176.452 176.870 0.205 0.000 1.026 607 L CA -1.692 53.223 54.840 0.126 0.000 0.828 607 L CB 1.302 43.411 42.059 0.083 0.000 1.406 607 L HN 0.484 nan 8.230 nan 0.000 0.413 608 Y N 0.780 121.105 120.300 0.041 0.000 2.811 608 Y HA 0.018 4.573 4.550 0.009 0.000 0.334 608 Y C 1.247 177.024 175.900 -0.205 0.000 1.247 608 Y CA 0.605 58.680 58.100 -0.041 0.000 1.526 608 Y CB 1.106 39.536 38.460 -0.049 0.000 1.284 608 Y HN 0.685 nan 8.280 nan 0.000 0.586 609 G N 3.301 111.380 108.800 -1.203 0.000 2.476 609 G HA2 -0.315 3.649 3.960 0.008 0.000 0.218 609 G HA3 -0.315 3.649 3.960 0.008 0.000 0.218 609 G C 1.508 175.922 174.900 -0.811 0.000 1.164 609 G CA 1.173 45.695 45.100 -0.963 0.000 0.768 609 G HN 0.815 nan 8.290 nan 0.000 0.560 610 C N 0.575 119.164 119.300 -1.186 0.000 2.432 610 C HA 0.040 4.505 4.460 0.008 0.000 0.280 610 C C 3.183 177.954 174.990 -0.365 0.000 1.353 610 C CA 1.297 59.985 59.018 -0.550 0.000 1.766 610 C CB -1.056 26.520 27.740 -0.274 0.000 1.924 610 C HN 0.460 nan 8.230 nan 0.000 0.509 611 T N 1.138 115.451 114.554 -0.402 0.000 2.746 611 T HA -0.135 4.219 4.350 0.008 0.000 0.267 611 T C 1.894 176.205 174.700 -0.649 0.000 1.039 611 T CA 1.553 63.326 62.100 -0.546 0.000 1.142 611 T CB -0.288 68.314 68.868 -0.444 0.000 0.866 611 T HN 0.385 nan 8.240 nan 0.000 0.444 612 V N 1.449 121.128 119.914 -0.390 0.000 2.295 612 V HA -0.185 3.939 4.120 0.008 0.000 0.246 612 V C 2.745 178.746 176.094 -0.156 0.000 1.049 612 V CA 2.041 64.210 62.300 -0.219 0.000 1.024 612 V CB -0.932 30.803 31.823 -0.145 0.000 0.648 612 V HN 0.535 nan 8.190 nan 0.000 0.447 613 S N -0.256 115.337 115.700 -0.177 0.000 2.370 613 S HA -0.210 4.264 4.470 0.008 0.000 0.226 613 S C 1.957 176.576 174.600 0.031 0.000 1.033 613 S CA 2.015 60.158 58.200 -0.095 0.000 1.011 613 S CB -0.369 62.768 63.200 -0.105 0.000 0.852 613 S HN 0.417 nan 8.310 nan 0.000 0.457 614 L N 0.925 122.157 121.223 0.016 0.000 1.994 614 L HA 0.075 4.420 4.340 0.008 0.000 0.208 614 L C 2.093 179.126 176.870 0.272 0.000 1.071 614 L CA 2.039 56.994 54.840 0.190 0.000 0.745 614 L CB -0.969 41.085 42.059 -0.008 0.000 0.892 614 L HN 0.503 nan 8.230 nan 0.000 0.431 615 F N -1.646 118.292 119.950 -0.020 0.000 2.293 615 F HA -0.178 4.354 4.527 0.008 0.000 0.300 615 F C 2.157 177.922 175.800 -0.059 0.000 1.086 615 F CA 0.948 58.912 58.000 -0.060 0.000 1.375 615 F CB -0.219 38.713 39.000 -0.114 0.000 1.045 615 F HN 0.147 nan 8.300 nan 0.000 0.516 616 T N -2.714 111.913 114.554 0.122 0.000 3.023 616 T HA -0.052 4.302 4.350 0.008 0.000 0.249 616 T C 1.245 175.913 174.700 -0.054 0.000 1.050 616 T CA 0.579 62.693 62.100 0.023 0.000 1.088 616 T CB 0.041 68.914 68.868 0.008 0.000 0.946 616 T HN 0.293 nan 8.240 nan 0.000 0.480 617 H N -1.492 117.446 119.070 -0.221 0.000 2.393 617 H HA 0.207 4.767 4.556 0.008 0.000 0.301 617 H C 1.612 176.613 175.328 -0.545 0.000 1.019 617 H CA 0.696 56.465 56.048 -0.464 0.000 1.311 617 H CB 0.055 29.390 29.762 -0.712 0.000 1.475 617 H HN 0.301 nan 8.280 nan 0.000 0.572 618 W N 0.103 121.331 121.300 -0.119 0.000 2.444 618 W HA 0.008 4.673 4.660 0.008 0.000 0.308 618 W C 1.906 178.110 176.519 -0.525 0.000 1.183 618 W CA 0.061 57.200 57.345 -0.343 0.000 1.340 618 W CB -0.381 29.036 29.460 -0.072 0.000 1.138 618 W HN 0.143 nan 8.180 nan 0.000 0.510 619 L N 0.400 121.645 121.223 0.037 0.000 2.013 619 L HA -0.183 4.162 4.340 0.008 0.000 0.212 619 L C -0.583 176.250 176.870 -0.062 0.000 1.073 619 L CA 2.192 57.065 54.840 0.055 0.000 0.753 619 L CB -2.279 39.831 42.059 0.086 0.000 0.890 619 L HN -0.157 nan 8.230 nan 0.000 0.432 620 P HA -0.115 nan 4.420 nan 0.000 0.219 620 P C 1.486 178.685 177.300 -0.168 0.000 1.150 620 P CA 1.185 64.211 63.100 -0.122 0.000 0.814 620 P CB -0.017 31.599 31.700 -0.140 0.000 0.787 621 R N -1.147 119.150 120.500 -0.339 0.000 2.159 621 R HA -0.053 4.292 4.340 0.008 0.000 0.237 621 R C 1.459 177.670 176.300 -0.150 0.000 1.131 621 R CA 1.117 57.009 56.100 -0.346 0.000 0.982 621 R CB -0.702 29.267 30.300 -0.551 0.000 0.868 621 R HN 0.301 nan 8.270 nan 0.000 0.453 622 F N -0.422 119.562 119.950 0.056 0.000 2.664 622 F HA 0.245 4.776 4.527 0.008 0.000 0.301 622 F C 1.400 177.220 175.800 0.034 0.000 1.126 622 F CA -0.083 57.952 58.000 0.059 0.000 1.373 622 F CB 0.747 39.797 39.000 0.085 0.000 1.042 622 F HN 0.156 nan 8.300 nan 0.000 0.535 623 G N 1.503 110.383 108.800 0.132 0.000 2.148 623 G HA2 -0.322 3.642 3.960 0.008 0.000 0.254 623 G HA3 -0.322 3.642 3.960 0.008 0.000 0.254 623 G C 0.032 174.971 174.900 0.065 0.000 0.981 623 G CA -0.258 44.891 45.100 0.080 0.000 0.670 623 G HN 0.356 nan 8.290 nan 0.000 0.528 624 I N 1.214 121.826 120.570 0.069 0.000 2.331 624 I HA 0.352 4.526 4.170 0.008 0.000 0.292 624 I C 0.452 176.573 176.117 0.005 0.000 0.998 624 I CA -0.608 60.715 61.300 0.038 0.000 1.267 624 I CB 1.130 39.156 38.000 0.043 0.000 1.386 624 I HN 0.123 nan 8.210 nan 0.000 0.476 625 E N 5.365 125.578 120.200 0.020 0.000 2.283 625 E HA 0.464 4.819 4.350 0.008 0.000 0.278 625 E C -1.099 175.502 176.600 0.001 0.000 1.027 625 E CA -0.529 55.902 56.400 0.052 0.000 0.843 625 E CB 1.787 31.567 29.700 0.133 0.000 1.062 625 E HN 0.259 nan 8.360 nan 0.000 0.401 626 V N 3.311 123.209 119.914 -0.027 0.000 2.588 626 V HA 0.262 4.387 4.120 0.008 0.000 0.304 626 V C -0.742 175.322 176.094 -0.050 0.000 1.042 626 V CA -0.922 61.302 62.300 -0.127 0.000 0.877 626 V CB 1.986 33.738 31.823 -0.119 0.000 0.996 626 V HN 0.665 nan 8.190 nan 0.000 0.425 627 D N 4.300 124.645 120.400 -0.093 0.000 2.502 627 D HA 0.470 5.115 4.640 0.008 0.000 0.249 627 D C -0.689 175.600 176.300 -0.017 0.000 1.092 627 D CA -0.280 53.719 54.000 -0.001 0.000 0.839 627 D CB 2.722 43.579 40.800 0.095 0.000 1.264 627 D HN 0.325 nan 8.370 nan 0.000 0.511 628 L N 4.133 125.369 121.223 0.022 0.000 2.260 628 L HA 0.493 4.838 4.340 0.008 0.000 0.289 628 L C 0.371 177.269 176.870 0.046 0.000 1.057 628 L CA -0.562 54.306 54.840 0.046 0.000 0.811 628 L CB 0.431 42.526 42.059 0.061 0.000 1.184 628 L HN 0.315 nan 8.230 nan 0.000 0.429 629 I N -0.856 119.746 120.570 0.053 0.000 3.042 629 I HA 0.491 4.666 4.170 0.008 0.000 0.310 629 I C -0.568 175.583 176.117 0.057 0.000 1.117 629 I CA -0.979 60.353 61.300 0.053 0.000 1.003 629 I CB 2.279 40.314 38.000 0.059 0.000 1.228 629 I HN 0.280 nan 8.210 nan 0.000 0.443 630 D N 2.710 123.140 120.400 0.050 0.000 2.383 630 D HA 0.116 4.761 4.640 0.008 0.000 0.245 630 D C 1.088 177.419 176.300 0.051 0.000 1.263 630 D CA 0.077 54.104 54.000 0.045 0.000 0.936 630 D CB 0.792 41.612 40.800 0.033 0.000 1.053 630 D HN 0.727 nan 8.370 nan 0.000 0.507 631 T N -0.429 114.160 114.554 0.058 0.000 3.194 631 T HA -0.066 4.289 4.350 0.008 0.000 0.251 631 T C 1.622 176.353 174.700 0.051 0.000 1.132 631 T CA 0.401 62.538 62.100 0.062 0.000 1.028 631 T CB -0.282 68.628 68.868 0.070 0.000 0.976 631 T HN 0.232 nan 8.240 nan 0.000 0.535 632 S N 0.335 116.060 115.700 0.042 0.000 2.561 632 S HA 0.015 4.490 4.470 0.008 0.000 0.225 632 S C 0.406 175.021 174.600 0.025 0.000 0.977 632 S CA -0.041 58.178 58.200 0.033 0.000 0.926 632 S CB -0.279 62.933 63.200 0.021 0.000 0.769 632 S HN 0.507 nan 8.310 nan 0.000 0.533 633 D N 0.823 121.241 120.400 0.030 0.000 2.462 633 D HA 0.358 5.003 4.640 0.008 0.000 0.245 633 D C 1.010 177.333 176.300 0.037 0.000 1.122 633 D CA -0.656 53.360 54.000 0.027 0.000 0.864 633 D CB 1.707 42.520 40.800 0.022 0.000 1.098 633 D HN -0.057 nan 8.370 nan 0.000 0.541 634 V N 3.832 123.765 119.914 0.032 0.000 2.332 634 V HA -0.197 3.927 4.120 0.008 0.000 0.248 634 V C 2.160 178.278 176.094 0.041 0.000 1.055 634 V CA 1.387 63.709 62.300 0.037 0.000 1.038 634 V CB -0.361 31.474 31.823 0.020 0.000 0.651 634 V HN 0.551 nan 8.190 nan 0.000 0.450 635 E N 0.519 120.736 120.200 0.029 0.000 2.160 635 E HA -0.227 4.128 4.350 0.008 0.000 0.195 635 E C 2.180 178.810 176.600 0.049 0.000 0.991 635 E CA 1.196 57.614 56.400 0.029 0.000 0.810 635 E CB -0.292 29.419 29.700 0.018 0.000 0.742 635 E HN 0.628 nan 8.360 nan 0.000 0.466 636 K N 0.271 120.703 120.400 0.054 0.000 2.148 636 K HA -0.036 4.288 4.320 0.008 0.000 0.204 636 K C 2.187 178.848 176.600 0.101 0.000 1.050 636 K CA 0.655 56.982 56.287 0.067 0.000 0.942 636 K CB 0.069 32.602 32.500 0.055 0.000 0.724 636 K HN -0.058 nan 8.250 nan 0.000 0.446 637 V N 1.843 121.827 119.914 0.117 0.000 2.307 637 V HA -0.240 3.884 4.120 0.008 0.000 0.245 637 V C 1.974 178.232 176.094 0.274 0.000 1.045 637 V CA 1.663 64.077 62.300 0.190 0.000 1.024 637 V CB -0.322 31.614 31.823 0.190 0.000 0.651 637 V HN 0.273 nan 8.190 nan 0.000 0.449 638 K N 0.387 120.888 120.400 0.168 0.000 2.063 638 K HA -0.151 4.173 4.320 0.008 0.000 0.208 638 K C 2.242 178.945 176.600 0.171 0.000 1.048 638 K CA 1.563 57.926 56.287 0.125 0.000 0.928 638 K CB -0.393 32.116 32.500 0.015 0.000 0.713 638 K HN 0.482 nan 8.250 nan 0.000 0.442 639 A N 1.235 124.135 122.820 0.132 0.000 1.968 639 A HA 0.003 4.328 4.320 0.008 0.000 0.217 639 A C 2.247 179.914 177.584 0.137 0.000 1.169 639 A CA 1.479 53.583 52.037 0.111 0.000 0.638 639 A CB -0.389 18.654 19.000 0.072 0.000 0.812 639 A HN 0.312 nan 8.150 nan 0.000 0.446 640 A N -1.875 121.047 122.820 0.169 0.000 2.167 640 A HA 0.048 4.373 4.320 0.008 0.000 0.214 640 A C 0.922 178.624 177.584 0.196 0.000 1.151 640 A CA -0.290 51.842 52.037 0.158 0.000 0.735 640 A CB -0.412 18.677 19.000 0.148 0.000 0.802 640 A HN 0.674 nan 8.150 nan 0.000 0.467 641 W N 1.748 123.086 121.300 0.064 0.000 2.193 641 W HA 0.236 4.900 4.660 0.007 0.000 0.338 641 W C -0.299 176.222 176.519 0.003 0.000 1.310 641 W CA 0.725 58.109 57.345 0.065 0.000 1.243 641 W CB 0.413 29.897 29.460 0.041 0.000 1.165 641 W HN 0.141 nan 8.180 nan 0.000 0.566 642 K N 4.383 124.725 120.400 -0.097 0.000 2.433 642 K HA 0.273 4.598 4.320 0.008 0.000 0.252 642 K C -1.891 174.721 176.600 0.019 0.000 1.015 642 K CA -1.610 54.626 56.287 -0.085 0.000 0.860 642 K CB 1.598 33.882 32.500 -0.360 0.000 1.359 642 K HN 0.008 nan 8.250 nan 0.000 0.452 643 P HA -0.120 nan 4.420 nan 0.000 0.223 643 P C 0.289 177.613 177.300 0.041 0.000 1.151 643 P CA 1.163 64.308 63.100 0.074 0.000 0.787 643 P CB 0.108 31.831 31.700 0.039 0.000 0.788 644 N N -2.214 116.470 118.700 -0.027 0.000 2.235 644 N HA 0.019 4.763 4.740 0.008 0.000 0.209 644 N C -0.375 175.116 175.510 -0.033 0.000 1.122 644 N CA 0.192 53.232 53.050 -0.017 0.000 0.845 644 N CB -0.936 37.541 38.487 -0.016 0.000 1.004 644 N HN -0.124 nan 8.380 nan 0.000 0.499 645 T N 1.540 116.015 114.554 -0.132 0.000 2.817 645 T HA 0.141 4.496 4.350 0.008 0.000 0.295 645 T C 0.952 175.512 174.700 -0.235 0.000 0.958 645 T CA -0.030 61.883 62.100 -0.312 0.000 1.157 645 T CB 1.302 69.528 68.868 -1.070 0.000 0.898 645 T HN 0.090 nan 8.240 nan 0.000 0.536 646 K N 2.213 122.498 120.400 -0.192 0.000 2.412 646 K HA 0.325 4.650 4.320 0.008 0.000 0.202 646 K C 0.154 176.695 176.600 -0.099 0.000 1.102 646 K CA 0.127 56.364 56.287 -0.084 0.000 1.027 646 K CB 0.831 33.309 32.500 -0.036 0.000 0.931 646 K HN 0.572 nan 8.250 nan 0.000 0.557 647 M N 0.853 120.340 119.600 -0.187 0.000 2.413 647 M HA 0.243 4.727 4.480 0.008 0.000 0.287 647 M C -1.872 174.322 176.300 -0.177 0.000 1.186 647 M CA -0.618 54.599 55.300 -0.138 0.000 0.927 647 M CB 2.347 34.880 32.600 -0.111 0.000 1.715 647 M HN -0.314 nan 8.290 nan 0.000 0.478 648 V N 4.162 124.044 119.914 -0.053 0.000 2.384 648 V HA 0.397 4.521 4.120 0.008 0.000 0.287 648 V C -1.390 174.732 176.094 0.047 0.000 1.020 648 V CA -0.540 61.755 62.300 -0.007 0.000 0.850 648 V CB 1.408 33.283 31.823 0.087 0.000 0.987 648 V HN 0.748 nan 8.190 nan 0.000 0.436 649 Y N 6.321 126.587 120.300 -0.057 0.000 2.331 649 Y HA 0.759 5.314 4.550 0.008 0.000 0.338 649 Y C -0.732 175.212 175.900 0.073 0.000 0.976 649 Y CA -0.687 57.426 58.100 0.022 0.000 1.137 649 Y CB 1.195 39.681 38.460 0.043 0.000 1.172 649 Y HN 0.538 nan 8.280 nan 0.000 0.478 650 L N 5.397 126.451 121.223 -0.281 0.000 2.370 650 L HA 0.585 4.930 4.340 0.008 0.000 0.266 650 L C -0.924 175.803 176.870 -0.238 0.000 1.002 650 L CA -0.997 53.769 54.840 -0.124 0.000 0.818 650 L CB 2.481 44.499 42.059 -0.068 0.000 1.325 650 L HN 0.536 nan 8.230 nan 0.000 0.418 651 E N 1.017 121.185 120.200 -0.054 0.000 2.187 651 E HA 0.578 4.933 4.350 0.008 0.000 0.268 651 E C -1.217 175.369 176.600 -0.025 0.000 0.896 651 E CA -0.448 55.919 56.400 -0.055 0.000 0.766 651 E CB 2.344 32.030 29.700 -0.022 0.000 1.142 651 E HN 0.403 nan 8.360 nan 0.000 0.408 652 S N 3.436 119.130 115.700 -0.011 0.000 2.652 652 S HA 0.387 4.862 4.470 0.008 0.000 0.273 652 S C -2.847 171.805 174.600 0.087 0.000 1.172 652 S CA -1.362 56.862 58.200 0.040 0.000 1.009 652 S CB 0.932 64.159 63.200 0.044 0.000 1.094 652 S HN 0.165 nan 8.310 nan 0.000 0.471 653 P HA 0.376 nan 4.420 nan 0.000 0.275 653 P C -0.751 176.532 177.300 -0.028 0.000 1.228 653 P CA -0.313 62.858 63.100 0.119 0.000 0.786 653 P CB 0.585 32.399 31.700 0.190 0.000 0.927 654 A N 2.622 125.416 122.820 -0.044 0.000 2.407 654 A HA 0.194 4.519 4.320 0.008 0.000 0.248 654 A C 0.464 177.812 177.584 -0.394 0.000 1.082 654 A CA -0.145 51.795 52.037 -0.161 0.000 0.785 654 A CB -0.342 18.637 19.000 -0.035 0.000 1.020 654 A HN 0.562 nan 8.150 nan 0.000 0.489 655 N N 2.014 120.393 118.700 -0.534 0.000 2.408 655 N HA 0.353 5.098 4.740 0.008 0.000 0.257 655 N C -2.116 173.315 175.510 -0.131 0.000 1.064 655 N CA -2.014 50.715 53.050 -0.536 0.000 0.952 655 N CB 1.374 39.596 38.487 -0.442 0.000 1.093 655 N HN 0.307 nan 8.380 nan 0.000 0.490 656 P HA 0.124 nan 4.420 nan 0.000 0.295 656 P C 0.673 178.009 177.300 0.060 0.000 1.274 656 P CA 0.261 63.363 63.100 0.004 0.000 0.943 656 P CB 0.264 31.930 31.700 -0.058 0.000 1.462 657 T N -3.545 111.014 114.554 0.007 0.000 3.072 657 T HA -0.055 4.300 4.350 0.008 0.000 0.266 657 T C 1.062 175.875 174.700 0.188 0.000 1.127 657 T CA 0.682 62.838 62.100 0.093 0.000 1.107 657 T CB -1.671 67.242 68.868 0.074 0.000 0.910 657 T HN 0.075 nan 8.240 nan 0.000 0.513 658 C N 0.825 120.214 119.300 0.147 0.000 4.392 658 C HA -0.128 4.337 4.460 0.008 0.000 0.280 658 C C 0.661 175.840 174.990 0.315 0.000 1.381 658 C CA 0.258 59.375 59.018 0.164 0.000 1.871 658 C CB -2.657 25.076 27.740 -0.010 0.000 1.323 658 C HN 0.858 nan 8.230 nan 0.000 0.772 659 K N 0.717 121.283 120.400 0.277 0.000 2.448 659 K HA 0.333 4.658 4.320 0.008 0.000 0.278 659 K C -0.040 176.683 176.600 0.204 0.000 1.009 659 K CA 0.243 56.685 56.287 0.258 0.000 0.995 659 K CB 0.521 33.097 32.500 0.128 0.000 0.917 659 K HN 0.275 nan 8.250 nan 0.000 0.481 660 V N 3.879 123.919 119.914 0.209 0.000 2.427 660 V HA 0.224 4.348 4.120 0.008 0.000 0.286 660 V C -0.445 175.706 176.094 0.096 0.000 1.034 660 V CA -0.574 61.827 62.300 0.168 0.000 0.893 660 V CB 1.692 33.647 31.823 0.220 0.000 0.982 660 V HN 0.871 nan 8.190 nan 0.000 0.452 661 S N 2.345 118.090 115.700 0.076 0.000 2.593 661 S HA 0.330 4.805 4.470 0.008 0.000 0.297 661 S C -0.311 174.317 174.600 0.046 0.000 1.112 661 S CA -0.586 57.647 58.200 0.054 0.000 1.043 661 S CB 1.530 64.758 63.200 0.047 0.000 1.054 661 S HN 0.841 nan 8.310 nan 0.000 0.516 662 D N 1.510 121.932 120.400 0.037 0.000 2.551 662 D HA 0.200 4.845 4.640 0.008 0.000 0.223 662 D C 0.998 177.312 176.300 0.022 0.000 1.144 662 D CA -0.268 53.748 54.000 0.027 0.000 1.025 662 D CB -0.566 40.247 40.800 0.021 0.000 1.085 662 D HN 0.454 nan 8.370 nan 0.000 0.506 663 I N 1.905 122.486 120.570 0.019 0.000 2.185 663 I HA -0.322 3.853 4.170 0.008 0.000 0.246 663 I C 2.410 178.530 176.117 0.006 0.000 1.088 663 I CA 1.164 62.470 61.300 0.010 0.000 1.347 663 I CB -0.078 37.924 38.000 0.003 0.000 1.041 663 I HN 0.321 nan 8.210 nan 0.000 0.415 664 K N 0.929 121.330 120.400 0.002 0.000 2.025 664 K HA -0.135 4.190 4.320 0.008 0.000 0.207 664 K C 2.174 178.771 176.600 -0.006 0.000 1.049 664 K CA 1.583 57.866 56.287 -0.007 0.000 0.933 664 K CB -0.417 32.077 32.500 -0.010 0.000 0.714 664 K HN 0.361 nan 8.250 nan 0.000 0.438 665 G N 1.299 110.099 108.800 -0.001 0.000 2.421 665 G HA2 -0.232 3.733 3.960 0.008 0.000 0.216 665 G HA3 -0.232 3.733 3.960 0.008 0.000 0.216 665 G C 1.493 176.396 174.900 0.004 0.000 1.171 665 G CA 1.050 46.149 45.100 -0.001 0.000 0.775 665 G HN 0.283 nan 8.290 nan 0.000 0.543 666 I N 1.478 122.060 120.570 0.020 0.000 2.361 666 I HA -0.159 4.016 4.170 0.008 0.000 0.251 666 I C 3.225 179.368 176.117 0.043 0.000 1.133 666 I CA 0.887 62.212 61.300 0.041 0.000 1.413 666 I CB -0.118 37.918 38.000 0.060 0.000 1.073 666 I HN 0.239 nan 8.210 nan 0.000 0.424 667 A N 0.365 123.201 122.820 0.026 0.000 1.933 667 A HA -0.134 4.191 4.320 0.008 0.000 0.218 667 A C 2.447 180.050 177.584 0.033 0.000 1.175 667 A CA 1.567 53.621 52.037 0.028 0.000 0.628 667 A CB -0.897 18.104 19.000 0.002 0.000 0.814 667 A HN 0.217 nan 8.150 nan 0.000 0.444 668 V N -0.236 119.682 119.914 0.007 0.000 2.231 668 V HA -0.291 3.833 4.120 0.008 0.000 0.248 668 V C 2.585 178.681 176.094 0.004 0.000 1.054 668 V CA 2.225 64.531 62.300 0.010 0.000 1.015 668 V CB -1.020 30.794 31.823 -0.015 0.000 0.638 668 V HN 0.378 nan 8.190 nan 0.000 0.444 669 V N -0.832 119.049 119.914 -0.056 0.000 2.250 669 V HA -0.370 3.755 4.120 0.008 0.000 0.250 669 V C 2.558 178.528 176.094 -0.206 0.000 1.060 669 V CA 2.513 64.704 62.300 -0.182 0.000 1.030 669 V CB -0.912 30.786 31.823 -0.209 0.000 0.643 669 V HN 0.682 nan 8.190 nan 0.000 0.445 670 C N -0.755 118.536 119.300 -0.017 0.000 2.413 670 C HA -0.212 4.252 4.460 0.008 0.000 0.276 670 C C 2.738 177.781 174.990 0.087 0.000 1.236 670 C CA 1.532 60.624 59.018 0.124 0.000 1.735 670 C CB -1.282 26.566 27.740 0.180 0.000 2.031 670 C HN 0.790 nan 8.230 nan 0.000 0.474 671 H N 1.043 120.103 119.070 -0.016 0.000 2.319 671 H HA -0.145 4.416 4.556 0.008 0.000 0.299 671 H C 2.072 177.376 175.328 -0.041 0.000 1.092 671 H CA 2.222 58.256 56.048 -0.022 0.000 1.302 671 H CB -0.267 29.479 29.762 -0.028 0.000 1.373 671 H HN 0.537 nan 8.280 nan 0.000 0.497 672 E N -0.264 119.890 120.200 -0.077 0.000 2.118 672 E HA -0.152 4.203 4.350 0.008 0.000 0.195 672 E C 1.762 178.254 176.600 -0.179 0.000 0.992 672 E CA 1.143 57.452 56.400 -0.151 0.000 0.804 672 E CB 0.087 29.708 29.700 -0.132 0.000 0.741 672 E HN 0.499 nan 8.360 nan 0.000 0.458 673 R N -0.995 119.398 120.500 -0.177 0.000 2.397 673 R HA 0.165 4.510 4.340 0.008 0.000 0.241 673 R C 0.401 176.759 176.300 0.096 0.000 0.914 673 R CA 0.422 56.446 56.100 -0.127 0.000 1.071 673 R CB 1.261 31.262 30.300 -0.498 0.000 1.116 673 R HN 0.140 nan 8.270 nan 0.000 0.524 674 G N 1.338 110.169 108.800 0.051 0.000 2.291 674 G HA2 -0.207 3.757 3.960 0.008 0.000 0.271 674 G HA3 -0.207 3.757 3.960 0.008 0.000 0.271 674 G C -0.290 174.698 174.900 0.147 0.000 1.099 674 G CA 0.159 45.302 45.100 0.071 0.000 0.919 674 G HN 0.467 nan 8.290 nan 0.000 0.496 675 A N 0.001 122.934 122.820 0.188 0.000 2.435 675 A HA 0.896 5.220 4.320 0.008 0.000 0.304 675 A C 0.282 177.917 177.584 0.085 0.000 1.064 675 A CA -0.765 51.376 52.037 0.175 0.000 0.727 675 A CB 1.221 20.445 19.000 0.372 0.000 1.284 675 A HN 0.504 nan 8.150 nan 0.000 0.415 676 R N 0.272 120.764 120.500 -0.013 0.000 2.490 676 R HA 0.375 4.720 4.340 0.008 0.000 0.280 676 R C -1.044 175.243 176.300 -0.022 0.000 1.077 676 R CA -0.517 55.540 56.100 -0.071 0.000 1.065 676 R CB 0.886 31.051 30.300 -0.226 0.000 1.003 676 R HN 0.514 nan 8.270 nan 0.000 0.470 677 L N 3.777 124.990 121.223 -0.015 0.000 2.280 677 L HA 0.322 4.667 4.340 0.008 0.000 0.287 677 L C -1.056 175.788 176.870 -0.044 0.000 1.023 677 L CA -0.434 54.402 54.840 -0.007 0.000 0.819 677 L CB 1.729 43.797 42.059 0.016 0.000 1.212 677 L HN 0.269 nan 8.230 nan 0.000 0.420 678 V N 5.898 125.778 119.914 -0.057 0.000 2.435 678 V HA 0.603 4.728 4.120 0.008 0.000 0.290 678 V C -0.399 175.539 176.094 -0.260 0.000 1.030 678 V CA -0.649 61.596 62.300 -0.093 0.000 0.881 678 V CB 1.803 33.651 31.823 0.042 0.000 0.983 678 V HN 0.507 nan 8.190 nan 0.000 0.445 679 V N 3.301 123.071 119.914 -0.240 0.000 2.531 679 V HA 0.390 4.515 4.120 0.008 0.000 0.301 679 V C -0.599 175.319 176.094 -0.292 0.000 1.034 679 V CA -0.618 61.512 62.300 -0.284 0.000 0.865 679 V CB 2.044 33.774 31.823 -0.154 0.000 0.995 679 V HN 0.899 nan 8.190 nan 0.000 0.424 680 D N 4.177 124.368 120.400 -0.347 0.000 2.380 680 D HA 0.453 5.098 4.640 0.008 0.000 0.230 680 D C 0.480 176.685 176.300 -0.158 0.000 1.154 680 D CA -0.159 53.713 54.000 -0.214 0.000 0.859 680 D CB 1.846 42.590 40.800 -0.093 0.000 1.045 680 D HN 0.651 nan 8.370 nan 0.000 0.495 681 A N 3.270 125.932 122.820 -0.263 0.000 2.545 681 A HA 0.134 4.458 4.320 0.008 0.000 0.277 681 A C 1.794 179.460 177.584 0.136 0.000 1.301 681 A CA -0.243 51.736 52.037 -0.097 0.000 0.935 681 A CB -0.049 18.897 19.000 -0.089 0.000 1.093 681 A HN 0.558 nan 8.150 nan 0.000 0.519 682 T N -0.034 114.620 114.554 0.167 0.000 2.653 682 T HA -0.209 4.146 4.350 0.008 0.000 0.268 682 T C 1.309 176.321 174.700 0.521 0.000 1.035 682 T CA 1.942 64.284 62.100 0.404 0.000 1.154 682 T CB -0.427 68.626 68.868 0.308 0.000 0.862 682 T HN 0.470 nan 8.240 nan 0.000 0.441 683 F N 1.344 121.420 119.950 0.210 0.000 2.451 683 F HA 0.001 4.534 4.527 0.009 0.000 0.299 683 F C 2.423 178.334 175.800 0.186 0.000 1.101 683 F CA 0.687 58.832 58.000 0.242 0.000 1.436 683 F CB -0.492 38.604 39.000 0.160 0.000 1.074 683 F HN 0.171 nan 8.300 nan 0.000 0.553 684 T N -1.975 112.753 114.554 0.290 0.000 2.964 684 T HA 0.168 4.523 4.350 0.008 0.000 0.249 684 T C 0.326 175.059 174.700 0.055 0.000 1.000 684 T CA 0.701 62.893 62.100 0.154 0.000 0.992 684 T CB -0.059 68.932 68.868 0.204 0.000 1.087 684 T HN 0.233 nan 8.240 nan 0.000 0.489 685 S N 1.457 117.233 115.700 0.127 0.000 3.461 685 S HA -0.066 4.408 4.470 0.008 0.000 0.820 685 S C -2.716 171.889 174.600 0.008 0.000 1.142 685 S CA -0.144 58.062 58.200 0.011 0.000 1.078 685 S CB -1.206 61.881 63.200 -0.188 0.000 0.674 685 S HN 0.160 nan 8.310 nan 0.000 0.333 686 P HA 0.183 nan 4.420 nan 0.000 0.242 686 P C 1.488 178.710 177.300 -0.129 0.000 1.197 686 P CA 0.936 64.004 63.100 -0.052 0.000 0.765 686 P CB -0.577 31.057 31.700 -0.110 0.000 0.936 687 C N -1.637 117.492 119.300 -0.285 0.000 2.440 687 C HA 0.003 4.468 4.460 0.008 0.000 0.278 687 C C 2.301 177.077 174.990 -0.357 0.000 1.295 687 C CA 0.827 59.572 59.018 -0.454 0.000 1.738 687 C CB -1.828 25.393 27.740 -0.865 0.000 1.987 687 C HN 0.202 nan 8.230 nan 0.000 0.492 688 F N -1.632 118.287 119.950 -0.052 0.000 2.727 688 F HA 0.367 4.897 4.527 0.006 0.000 0.302 688 F C 0.295 176.059 175.800 -0.060 0.000 1.107 688 F CA -0.393 57.561 58.000 -0.077 0.000 1.277 688 F CB 0.407 39.337 39.000 -0.116 0.000 1.079 688 F HN -0.016 nan 8.300 nan 0.000 0.594 689 L N 1.375 122.683 121.223 0.141 0.000 2.404 689 L HA 0.438 4.783 4.340 0.008 0.000 0.272 689 L C -1.059 175.861 176.870 0.083 0.000 0.980 689 L CA -0.607 54.293 54.840 0.101 0.000 0.836 689 L CB 1.423 43.550 42.059 0.113 0.000 1.238 689 L HN -0.078 nan 8.230 nan 0.000 0.408 690 K N 6.496 126.927 120.400 0.052 0.000 2.592 690 K HA 0.398 4.722 4.320 0.008 0.000 0.212 690 K C -2.089 174.525 176.600 0.023 0.000 1.013 690 K CA -1.431 54.880 56.287 0.041 0.000 1.034 690 K CB 1.319 33.833 32.500 0.023 0.000 1.292 690 K HN 0.336 nan 8.250 nan 0.000 0.521 691 P HA -0.155 nan 4.420 nan 0.000 0.218 691 P C 0.855 178.151 177.300 -0.007 0.000 1.148 691 P CA 1.009 64.108 63.100 -0.003 0.000 0.822 691 P CB 0.239 31.924 31.700 -0.024 0.000 0.784 692 L N -0.530 120.693 121.223 -0.000 0.000 2.191 692 L HA -0.143 4.202 4.340 0.008 0.000 0.212 692 L C 2.153 179.017 176.870 -0.011 0.000 1.103 692 L CA 1.398 56.236 54.840 -0.005 0.000 0.769 692 L CB -0.959 41.101 42.059 0.002 0.000 0.908 692 L HN 0.056 nan 8.230 nan 0.000 0.438 693 E N 0.294 120.489 120.200 -0.007 0.000 2.268 693 E HA -0.120 4.235 4.350 0.008 0.000 0.195 693 E C 1.887 178.476 176.600 -0.018 0.000 0.995 693 E CA 0.725 57.117 56.400 -0.013 0.000 0.836 693 E CB 0.060 29.756 29.700 -0.007 0.000 0.763 693 E HN 0.527 nan 8.360 nan 0.000 0.491 694 L N -0.924 120.289 121.223 -0.016 0.000 2.607 694 L HA 0.242 4.587 4.340 0.008 0.000 0.228 694 L C 1.259 178.113 176.870 -0.027 0.000 1.123 694 L CA 0.275 55.103 54.840 -0.019 0.000 0.890 694 L CB 0.550 42.602 42.059 -0.011 0.000 1.103 694 L HN 0.229 nan 8.230 nan 0.000 0.468 695 G N -0.158 108.623 108.800 -0.031 0.000 2.168 695 G HA2 -0.189 3.776 3.960 0.008 0.000 0.197 695 G HA3 -0.189 3.776 3.960 0.008 0.000 0.197 695 G C 0.364 175.251 174.900 -0.022 0.000 0.997 695 G CA -0.167 44.909 45.100 -0.041 0.000 0.658 695 G HN 0.416 nan 8.290 nan 0.000 0.513 696 A N 0.067 122.876 122.820 -0.019 0.000 2.366 696 A HA 0.581 4.905 4.320 0.008 0.000 0.249 696 A C 1.120 178.693 177.584 -0.019 0.000 1.084 696 A CA 0.771 52.796 52.037 -0.019 0.000 0.794 696 A CB 0.364 19.346 19.000 -0.030 0.000 1.034 696 A HN 0.179 nan 8.150 nan 0.000 0.491 697 D N -0.116 120.268 120.400 -0.027 0.000 2.277 697 D HA 0.174 4.819 4.640 0.008 0.000 0.209 697 D C 0.007 176.291 176.300 -0.027 0.000 0.970 697 D CA 1.249 55.227 54.000 -0.037 0.000 0.874 697 D CB 0.306 41.060 40.800 -0.075 0.000 0.982 697 D HN 0.474 nan 8.370 nan 0.000 0.504 698 I N 0.383 120.938 120.570 -0.025 0.000 2.656 698 I HA 0.401 4.576 4.170 0.008 0.000 0.292 698 I C -1.187 174.923 176.117 -0.012 0.000 1.144 698 I CA -0.834 60.471 61.300 0.008 0.000 1.038 698 I CB 2.548 40.569 38.000 0.036 0.000 1.244 698 I HN -0.233 nan 8.210 nan 0.000 0.420 699 A N 6.860 129.684 122.820 0.006 0.000 2.330 699 A HA 0.910 5.235 4.320 0.008 0.000 0.313 699 A C -1.121 176.445 177.584 -0.030 0.000 1.124 699 A CA -0.415 51.601 52.037 -0.036 0.000 0.774 699 A CB 1.161 20.160 19.000 -0.001 0.000 1.198 699 A HN 0.593 nan 8.150 nan 0.000 0.465 700 L N -0.171 120.959 121.223 -0.155 0.000 2.359 700 L HA 0.842 5.187 4.340 0.008 0.000 0.256 700 L C -0.665 175.992 176.870 -0.355 0.000 1.026 700 L CA -0.541 54.250 54.840 -0.082 0.000 0.828 700 L CB 1.709 43.791 42.059 0.038 0.000 1.406 700 L HN 0.648 nan 8.230 nan 0.000 0.413 701 H N -0.518 118.629 119.070 0.128 0.000 2.930 701 H HA 0.348 4.909 4.556 0.009 0.000 0.371 701 H C -1.128 174.281 175.328 0.136 0.000 1.169 701 H CA -0.772 55.356 56.048 0.133 0.000 1.157 701 H CB 2.323 32.171 29.762 0.144 0.000 1.789 701 H HN 0.800 nan 8.280 nan 0.000 0.547 702 S N 1.671 117.505 115.700 0.224 0.000 2.429 702 S HA 0.072 4.546 4.470 0.008 0.000 0.292 702 S C 1.277 175.987 174.600 0.183 0.000 1.183 702 S CA -0.547 57.746 58.200 0.155 0.000 1.088 702 S CB -0.147 63.084 63.200 0.052 0.000 1.018 702 S HN 0.421 nan 8.310 nan 0.000 0.511 703 V N 5.479 125.507 119.914 0.191 0.000 2.759 703 V HA -0.120 4.005 4.120 0.008 0.000 0.256 703 V C 2.341 178.478 176.094 0.072 0.000 1.080 703 V CA 2.022 64.421 62.300 0.164 0.000 1.101 703 V CB -0.892 31.046 31.823 0.192 0.000 0.698 703 V HN 0.930 nan 8.190 nan 0.000 0.477 704 S N -0.347 115.378 115.700 0.042 0.000 2.461 704 S HA -0.177 4.297 4.470 0.008 0.000 0.246 704 S C 1.481 176.057 174.600 -0.040 0.000 1.007 704 S CA 1.136 59.333 58.200 -0.004 0.000 0.976 704 S CB -0.163 63.028 63.200 -0.016 0.000 0.763 704 S HN 0.538 nan 8.310 nan 0.000 0.508 705 K N 0.755 121.132 120.400 -0.039 0.000 4.047 705 K HA 0.311 4.635 4.320 0.008 0.000 0.172 705 K C 1.500 178.011 176.600 -0.149 0.000 1.146 705 K CA 0.128 56.317 56.287 -0.164 0.000 1.760 705 K CB -1.177 31.217 32.500 -0.176 0.000 2.442 705 K HN 0.168 nan 8.250 nan 0.000 0.539 706 Y N 1.331 121.605 120.300 -0.043 0.000 2.181 706 Y HA -0.032 4.522 4.550 0.007 0.000 0.288 706 Y C 2.421 178.314 175.900 -0.010 0.000 1.146 706 Y CA 1.033 59.094 58.100 -0.065 0.000 1.164 706 Y CB -0.649 37.752 38.460 -0.098 0.000 0.982 706 Y HN 0.168 nan 8.280 nan 0.000 0.515 707 I N -0.057 120.605 120.570 0.153 0.000 2.127 707 I HA -0.371 3.804 4.170 0.008 0.000 0.241 707 I C 2.298 178.492 176.117 0.129 0.000 1.075 707 I CA 2.053 63.419 61.300 0.109 0.000 1.334 707 I CB -0.366 37.690 38.000 0.093 0.000 1.040 707 I HN 0.254 nan 8.210 nan 0.000 0.405 708 N N 0.476 119.237 118.700 0.102 0.000 2.135 708 N HA -0.103 4.642 4.740 0.008 0.000 0.186 708 N C 1.493 177.114 175.510 0.185 0.000 1.027 708 N CA 1.828 54.930 53.050 0.087 0.000 0.849 708 N CB -0.094 38.403 38.487 0.017 0.000 1.002 708 N HN 0.368 nan 8.380 nan 0.000 0.425 709 G N -1.293 107.570 108.800 0.106 0.000 2.189 709 G HA2 -0.320 3.644 3.960 0.008 0.000 0.267 709 G HA3 -0.320 3.644 3.960 0.008 0.000 0.267 709 G C 0.373 175.221 174.900 -0.088 0.000 0.975 709 G CA 1.159 46.285 45.100 0.042 0.000 0.644 709 G HN 0.627 nan 8.290 nan 0.000 0.537 710 H N -0.454 118.613 119.070 -0.006 0.000 2.542 710 H HA 0.450 5.010 4.556 0.006 0.000 0.283 710 H C 1.894 177.211 175.328 -0.018 0.000 1.059 710 H CA 0.481 56.526 56.048 -0.006 0.000 1.162 710 H CB 0.431 30.188 29.762 -0.009 0.000 1.539 710 H HN 1.118 nan 8.280 nan 0.000 0.543 711 G N 1.917 110.740 108.800 0.038 0.000 2.225 711 G HA2 -0.326 3.639 3.960 0.008 0.000 0.267 711 G HA3 -0.326 3.639 3.960 0.008 0.000 0.267 711 G C 0.345 175.257 174.900 0.020 0.000 1.024 711 G CA 0.910 46.013 45.100 0.004 0.000 0.784 711 G HN 0.621 nan 8.290 nan 0.000 0.507 712 D N -1.701 118.719 120.400 0.034 0.000 2.540 712 D HA 0.377 5.021 4.640 0.008 0.000 0.229 712 D C 0.285 176.591 176.300 0.009 0.000 1.250 712 D CA -0.005 54.009 54.000 0.025 0.000 0.817 712 D CB 0.494 41.316 40.800 0.037 0.000 1.060 712 D HN 0.469 nan 8.370 nan 0.000 0.508 713 V N 0.995 120.908 119.914 -0.001 0.000 2.932 713 V HA 0.366 4.490 4.120 0.008 0.000 0.307 713 V C -0.873 175.214 176.094 -0.013 0.000 1.147 713 V CA -0.880 61.412 62.300 -0.015 0.000 0.951 713 V CB 2.633 34.430 31.823 -0.044 0.000 1.031 713 V HN 0.038 nan 8.190 nan 0.000 0.426 714 I N 3.096 123.663 120.570 -0.005 0.000 2.377 714 I HA 0.862 5.036 4.170 0.008 0.000 0.293 714 I C 0.591 176.718 176.117 0.016 0.000 0.987 714 I CA 0.147 61.452 61.300 0.007 0.000 1.185 714 I CB 1.218 39.228 38.000 0.017 0.000 1.341 714 I HN 0.842 nan 8.210 nan 0.000 0.455 715 G N 3.319 112.142 108.800 0.038 0.000 2.601 715 G HA2 0.654 4.619 3.960 0.008 0.000 0.291 715 G HA3 0.654 4.619 3.960 0.008 0.000 0.291 715 G C -1.302 173.687 174.900 0.148 0.000 1.456 715 G CA -0.534 44.613 45.100 0.077 0.000 0.804 715 G HN 0.838 nan 8.290 nan 0.000 0.499 716 G N -1.848 107.103 108.800 0.251 0.000 2.605 716 G HA2 0.834 4.798 3.960 0.008 0.000 0.296 716 G HA3 0.834 4.798 3.960 0.008 0.000 0.296 716 G C -1.641 173.544 174.900 0.475 0.000 1.304 716 G CA -0.620 44.672 45.100 0.319 0.000 0.941 716 G HN 1.577 nan 8.290 nan 0.000 0.475 717 V N -0.426 119.763 119.914 0.458 0.000 2.932 717 V HA 0.808 4.933 4.120 0.008 0.000 0.307 717 V C -0.877 175.463 176.094 0.410 0.000 1.147 717 V CA -0.550 62.033 62.300 0.473 0.000 0.951 717 V CB 2.195 34.235 31.823 0.361 0.000 1.031 717 V HN 1.003 nan 8.190 nan 0.000 0.426 718 S N 3.635 119.605 115.700 0.450 0.000 2.526 718 S HA 0.844 5.318 4.470 0.008 0.000 0.293 718 S C -0.818 173.922 174.600 0.233 0.000 1.092 718 S CA -0.357 58.033 58.200 0.317 0.000 0.980 718 S CB 1.820 65.232 63.200 0.353 0.000 1.048 718 S HN 0.908 nan 8.310 nan 0.000 0.483 719 S N 2.282 118.079 115.700 0.161 0.000 2.532 719 S HA 0.813 5.288 4.470 0.008 0.000 0.299 719 S C -0.725 173.931 174.600 0.093 0.000 1.105 719 S CA -0.619 57.646 58.200 0.109 0.000 1.018 719 S CB 1.624 64.871 63.200 0.079 0.000 1.021 719 S HN 0.972 nan 8.310 nan 0.000 0.483 720 A N 1.943 124.814 122.820 0.086 0.000 2.340 720 A HA 0.602 4.927 4.320 0.008 0.000 0.331 720 A C 0.975 178.586 177.584 0.045 0.000 1.140 720 A CA -0.723 51.360 52.037 0.075 0.000 0.801 720 A CB 1.001 20.068 19.000 0.113 0.000 1.234 720 A HN 0.854 nan 8.150 nan 0.000 0.469 721 K N 0.420 120.836 120.400 0.027 0.000 2.057 721 K HA -0.083 4.242 4.320 0.008 0.000 0.207 721 K C 0.724 177.337 176.600 0.021 0.000 1.049 721 K CA 1.881 58.177 56.287 0.016 0.000 0.931 721 K CB -0.131 32.372 32.500 0.005 0.000 0.714 721 K HN 0.863 nan 8.250 nan 0.000 0.440 722 T N -3.334 111.238 114.554 0.030 0.000 2.895 722 T HA 0.525 4.879 4.350 0.008 0.000 0.283 722 T C 0.983 175.711 174.700 0.047 0.000 1.014 722 T CA -0.398 61.722 62.100 0.033 0.000 1.037 722 T CB 1.876 70.764 68.868 0.032 0.000 1.006 722 T HN 0.105 nan 8.240 nan 0.000 0.468 723 A N 1.975 124.816 122.820 0.037 0.000 1.948 723 A HA -0.153 4.171 4.320 0.008 0.000 0.220 723 A C 2.264 179.881 177.584 0.055 0.000 1.177 723 A CA 1.736 53.795 52.037 0.038 0.000 0.636 723 A CB -0.730 18.284 19.000 0.022 0.000 0.815 723 A HN 0.958 nan 8.150 nan 0.000 0.449 724 E N 0.278 120.513 120.200 0.059 0.000 2.107 724 E HA -0.187 4.167 4.350 0.008 0.000 0.191 724 E C 1.044 177.724 176.600 0.133 0.000 0.982 724 E CA 1.332 57.777 56.400 0.075 0.000 0.809 724 E CB -0.745 28.991 29.700 0.059 0.000 0.756 724 E HN 0.544 nan 8.360 nan 0.000 0.459 725 D N 0.932 121.427 120.400 0.157 0.000 2.117 725 D HA -0.082 4.563 4.640 0.008 0.000 0.198 725 D C 1.927 178.395 176.300 0.280 0.000 0.982 725 D CA 0.539 54.706 54.000 0.280 0.000 0.828 725 D CB -0.231 40.683 40.800 0.189 0.000 0.967 725 D HN 0.149 nan 8.370 nan 0.000 0.464 726 I N 0.497 121.174 120.570 0.179 0.000 2.546 726 I HA -0.068 4.107 4.170 0.008 0.000 0.255 726 I C 1.948 178.151 176.117 0.143 0.000 1.163 726 I CA 0.558 61.955 61.300 0.162 0.000 1.457 726 I CB -0.253 37.813 38.000 0.109 0.000 1.092 726 I HN -0.086 nan 8.210 nan 0.000 0.434 727 A N -0.723 122.169 122.820 0.121 0.000 1.902 727 A HA -0.192 4.132 4.320 0.008 0.000 0.217 727 A C 2.336 180.011 177.584 0.151 0.000 1.181 727 A CA 2.395 54.498 52.037 0.110 0.000 0.623 727 A CB -1.291 17.750 19.000 0.068 0.000 0.818 727 A HN 0.432 nan 8.150 nan 0.000 0.443 728 T N 0.314 114.956 114.554 0.146 0.000 2.737 728 T HA -0.078 4.276 4.350 0.008 0.000 0.265 728 T C 1.807 176.579 174.700 0.121 0.000 1.038 728 T CA 1.471 63.639 62.100 0.114 0.000 1.144 728 T CB -0.424 68.477 68.868 0.056 0.000 0.866 728 T HN 0.410 nan 8.240 nan 0.000 0.434 729 I N 0.880 121.521 120.570 0.118 0.000 2.151 729 I HA -0.239 3.935 4.170 0.008 0.000 0.243 729 I C 2.493 178.770 176.117 0.268 0.000 1.080 729 I CA 1.529 62.933 61.300 0.174 0.000 1.339 729 I CB -0.286 37.876 38.000 0.271 0.000 1.039 729 I HN 0.193 nan 8.210 nan 0.000 0.409 730 K N -0.245 120.282 120.400 0.212 0.000 2.211 730 K HA -0.156 4.169 4.320 0.008 0.000 0.203 730 K C 2.045 178.746 176.600 0.170 0.000 1.050 730 K CA 1.165 57.544 56.287 0.154 0.000 0.945 730 K CB -0.188 32.367 32.500 0.091 0.000 0.732 730 K HN 0.179 nan 8.250 nan 0.000 0.451 731 F N 0.481 120.478 119.950 0.079 0.000 2.146 731 F HA -0.211 4.321 4.527 0.008 0.000 0.298 731 F C 2.170 178.012 175.800 0.071 0.000 1.096 731 F CA 1.158 59.194 58.000 0.059 0.000 1.275 731 F CB -0.308 38.717 39.000 0.042 0.000 1.008 731 F HN -0.002 nan 8.300 nan 0.000 0.480 732 Y N 0.949 121.264 120.300 0.025 0.000 2.181 732 Y HA -0.207 4.348 4.550 0.008 0.000 0.288 732 Y C 2.826 178.698 175.900 -0.045 0.000 1.146 732 Y CA 2.148 60.214 58.100 -0.056 0.000 1.164 732 Y CB -0.530 37.914 38.460 -0.026 0.000 0.982 732 Y HN 0.009 nan 8.280 nan 0.000 0.515 733 R N 0.921 121.562 120.500 0.234 0.000 2.105 733 R HA -0.225 4.120 4.340 0.008 0.000 0.239 733 R C 2.430 178.721 176.300 -0.016 0.000 1.135 733 R CA 1.946 58.169 56.100 0.204 0.000 0.967 733 R CB -0.338 30.099 30.300 0.229 0.000 0.861 733 R HN 0.369 nan 8.270 nan 0.000 0.442 734 K N -0.150 120.193 120.400 -0.094 0.000 2.152 734 K HA -0.164 4.161 4.320 0.008 0.000 0.206 734 K C 0.716 177.200 176.600 -0.194 0.000 1.048 734 K CA 2.055 58.263 56.287 -0.131 0.000 0.933 734 K CB 0.096 32.489 32.500 -0.178 0.000 0.721 734 K HN 0.188 nan 8.250 nan 0.000 0.447 735 D N -0.361 119.842 120.400 -0.327 0.000 2.324 735 D HA 0.057 4.702 4.640 0.008 0.000 0.212 735 D C 1.639 177.746 176.300 -0.321 0.000 0.984 735 D CA 0.944 54.742 54.000 -0.336 0.000 0.885 735 D CB 0.174 40.710 40.800 -0.441 0.000 0.996 735 D HN 0.313 nan 8.370 nan 0.000 0.505 736 A N 0.214 122.787 122.820 -0.412 0.000 1.930 736 A HA 0.344 4.668 4.320 0.008 0.000 0.215 736 A C 1.847 179.359 177.584 -0.120 0.000 1.176 736 A CA 1.548 53.378 52.037 -0.344 0.000 0.632 736 A CB -0.433 18.284 19.000 -0.473 0.000 0.819 736 A HN 0.266 nan 8.150 nan 0.000 0.445 737 G N -0.788 107.980 108.800 -0.052 0.000 2.137 737 G HA2 -0.202 3.763 3.960 0.008 0.000 0.237 737 G HA3 -0.202 3.763 3.960 0.008 0.000 0.237 737 G C 0.360 175.296 174.900 0.061 0.000 1.002 737 G CA 0.650 45.754 45.100 0.006 0.000 0.702 737 G HN 1.171 nan 8.290 nan 0.000 0.515 738 S N 0.362 116.147 115.700 0.141 0.000 2.494 738 S HA 0.637 5.111 4.470 0.008 0.000 0.312 738 S C 0.611 175.339 174.600 0.214 0.000 1.121 738 S CA -0.525 57.797 58.200 0.202 0.000 1.068 738 S CB -0.195 63.169 63.200 0.274 0.000 1.141 738 S HN 0.475 nan 8.310 nan 0.000 0.527 739 L N 4.631 125.916 121.223 0.103 0.000 2.334 739 L HA 0.572 4.916 4.340 0.008 0.000 0.273 739 L C 0.277 177.172 176.870 0.042 0.000 1.013 739 L CA -0.771 54.090 54.840 0.036 0.000 0.816 739 L CB 1.745 43.807 42.059 0.005 0.000 1.278 739 L HN 0.527 nan 8.230 nan 0.000 0.431 740 M N 2.534 122.141 119.600 0.012 0.000 2.146 740 M HA 0.436 4.921 4.480 0.008 0.000 0.352 740 M C 0.169 176.469 176.300 -0.000 0.000 1.343 740 M CA -0.213 55.094 55.300 0.011 0.000 1.115 740 M CB 1.061 33.661 32.600 0.000 0.000 1.657 740 M HN 0.764 nan 8.290 nan 0.000 0.471 741 A N 7.133 129.953 122.820 -0.000 0.000 2.445 741 A HA 0.335 4.659 4.320 0.008 0.000 0.242 741 A C -1.972 175.620 177.584 0.013 0.000 1.075 741 A CA -1.236 50.801 52.037 -0.000 0.000 0.777 741 A CB -0.460 18.539 19.000 -0.002 0.000 1.013 741 A HN 0.760 nan 8.150 nan 0.000 0.493 742 P HA -0.196 nan 4.420 nan 0.000 0.216 742 P C 1.554 178.902 177.300 0.081 0.000 1.153 742 P CA 1.667 64.808 63.100 0.068 0.000 0.858 742 P CB -0.063 31.678 31.700 0.069 0.000 0.789 743 M N -0.215 119.409 119.600 0.040 0.000 2.175 743 M HA -0.117 4.368 4.480 0.008 0.000 0.264 743 M C 1.128 177.494 176.300 0.110 0.000 1.063 743 M CA 1.856 57.190 55.300 0.057 0.000 1.119 743 M CB -1.202 31.398 32.600 -0.000 0.000 1.377 743 M HN -0.262 nan 8.290 nan 0.000 0.415 744 D N 0.135 120.556 120.400 0.035 0.000 2.149 744 D HA 0.006 4.651 4.640 0.008 0.000 0.201 744 D C 2.011 178.254 176.300 -0.095 0.000 0.972 744 D CA 1.596 55.583 54.000 -0.021 0.000 0.835 744 D CB -0.369 40.404 40.800 -0.044 0.000 0.966 744 D HN 0.487 nan 8.370 nan 0.000 0.476 745 A N 0.501 123.282 122.820 -0.066 0.000 1.902 745 A HA -0.161 4.163 4.320 0.008 0.000 0.217 745 A C 2.112 179.675 177.584 -0.035 0.000 1.181 745 A CA 1.045 53.002 52.037 -0.134 0.000 0.623 745 A CB -1.072 17.935 19.000 0.011 0.000 0.818 745 A HN 0.286 nan 8.150 nan 0.000 0.443 746 F N 0.735 120.659 119.950 -0.044 0.000 2.091 746 F HA -0.201 4.331 4.527 0.009 0.000 0.299 746 F C 1.824 177.591 175.800 -0.056 0.000 1.103 746 F CA 2.006 60.001 58.000 -0.008 0.000 1.228 746 F CB -0.271 38.737 39.000 0.012 0.000 0.984 746 F HN 0.145 nan 8.300 nan 0.000 0.477 747 L N -0.762 120.414 121.223 -0.079 0.000 2.141 747 L HA -0.237 4.108 4.340 0.008 0.000 0.209 747 L C 2.547 179.257 176.870 -0.266 0.000 1.094 747 L CA 1.022 55.729 54.840 -0.221 0.000 0.763 747 L CB -0.882 41.149 42.059 -0.047 0.000 0.908 747 L HN 0.328 nan 8.230 nan 0.000 0.437 748 C N -0.490 118.630 119.300 -0.301 0.000 2.466 748 C HA -0.020 4.444 4.460 0.008 0.000 0.278 748 C C 3.122 178.012 174.990 -0.167 0.000 1.288 748 C CA 0.550 59.338 59.018 -0.383 0.000 1.722 748 C CB -0.881 26.282 27.740 -0.961 0.000 2.017 748 C HN 0.597 nan 8.230 nan 0.000 0.488 749 A N 0.545 123.310 122.820 -0.092 0.000 1.902 749 A HA -0.208 4.116 4.320 0.008 0.000 0.217 749 A C 2.319 179.853 177.584 -0.083 0.000 1.181 749 A CA 1.633 53.717 52.037 0.079 0.000 0.623 749 A CB -0.631 18.402 19.000 0.055 0.000 0.818 749 A HN 0.631 nan 8.150 nan 0.000 0.443 750 R N -0.617 119.727 120.500 -0.260 0.000 2.073 750 R HA -0.116 4.228 4.340 0.008 0.000 0.234 750 R C 2.316 178.490 176.300 -0.209 0.000 1.134 750 R CA 1.551 57.460 56.100 -0.318 0.000 0.952 750 R CB -0.717 29.246 30.300 -0.562 0.000 0.850 750 R HN 0.474 nan 8.270 nan 0.000 0.433 751 G N 0.725 109.411 108.800 -0.191 0.000 2.442 751 G HA2 -0.291 3.673 3.960 0.008 0.000 0.219 751 G HA3 -0.291 3.673 3.960 0.008 0.000 0.219 751 G C 1.428 176.360 174.900 0.054 0.000 1.141 751 G CA 0.674 45.738 45.100 -0.059 0.000 0.763 751 G HN 0.297 nan 8.290 nan 0.000 0.554 752 M N 0.063 119.689 119.600 0.043 0.000 2.394 752 M HA 0.042 4.527 4.480 0.008 0.000 0.264 752 M C 2.078 178.390 176.300 0.020 0.000 1.073 752 M CA 0.788 56.127 55.300 0.064 0.000 1.111 752 M CB 0.054 32.726 32.600 0.119 0.000 1.401 752 M HN 0.014 nan 8.290 nan 0.000 0.448 753 K N -0.309 120.087 120.400 -0.008 0.000 2.211 753 K HA -0.107 4.218 4.320 0.008 0.000 0.204 753 K C 1.640 178.241 176.600 0.003 0.000 1.047 753 K CA 1.855 58.129 56.287 -0.022 0.000 0.935 753 K CB -0.920 31.550 32.500 -0.050 0.000 0.728 753 K HN 0.494 nan 8.250 nan 0.000 0.452 754 T N -1.773 112.802 114.554 0.034 0.000 3.092 754 T HA 0.126 4.481 4.350 0.008 0.000 0.258 754 T C 1.570 176.300 174.700 0.050 0.000 1.031 754 T CA -0.322 61.808 62.100 0.050 0.000 0.925 754 T CB 0.031 68.950 68.868 0.084 0.000 1.036 754 T HN -0.079 nan 8.240 nan 0.000 0.544 755 L N 2.504 123.749 121.223 0.038 0.000 2.013 755 L HA 0.090 4.434 4.340 0.008 0.000 0.212 755 L C -0.932 175.923 176.870 -0.025 0.000 1.073 755 L CA 2.124 56.977 54.840 0.022 0.000 0.753 755 L CB -1.135 40.919 42.059 -0.008 0.000 0.890 755 L HN 0.133 nan 8.230 nan 0.000 0.432 756 P HA -0.151 nan 4.420 nan 0.000 0.215 756 P C 1.971 179.256 177.300 -0.024 0.000 1.157 756 P CA 1.274 64.326 63.100 -0.079 0.000 0.863 756 P CB -0.107 31.559 31.700 -0.057 0.000 0.787 757 I N -0.493 120.080 120.570 0.005 0.000 2.286 757 I HA -0.179 3.996 4.170 0.008 0.000 0.248 757 I C 2.215 178.347 176.117 0.024 0.000 1.115 757 I CA 1.429 62.742 61.300 0.021 0.000 1.392 757 I CB -0.515 37.497 38.000 0.019 0.000 1.065 757 I HN -0.228 nan 8.210 nan 0.000 0.418 758 R N -0.763 119.755 120.500 0.031 0.000 2.073 758 R HA -0.155 4.190 4.340 0.008 0.000 0.234 758 R C 2.190 178.570 176.300 0.134 0.000 1.134 758 R CA 1.696 57.815 56.100 0.032 0.000 0.952 758 R CB -0.411 29.948 30.300 0.098 0.000 0.850 758 R HN 0.289 nan 8.270 nan 0.000 0.433 759 M N 0.742 120.437 119.600 0.157 0.000 2.080 759 M HA -0.226 4.259 4.480 0.008 0.000 0.260 759 M C 2.246 178.737 176.300 0.318 0.000 1.068 759 M CA 1.608 57.018 55.300 0.183 0.000 1.109 759 M CB -1.110 31.346 32.600 -0.241 0.000 1.342 759 M HN 0.231 nan 8.290 nan 0.000 0.405 760 Q N 0.227 120.166 119.800 0.231 0.000 2.077 760 Q HA -0.195 4.149 4.340 0.008 0.000 0.206 760 Q C 2.032 178.132 176.000 0.167 0.000 0.989 760 Q CA 1.789 57.740 55.803 0.247 0.000 0.853 760 Q CB -0.119 28.707 28.738 0.147 0.000 0.907 760 Q HN 0.529 nan 8.270 nan 0.000 0.418 761 I N -0.076 120.546 120.570 0.087 0.000 2.252 761 I HA -0.282 3.892 4.170 0.008 0.000 0.245 761 I C 2.336 178.491 176.117 0.063 0.000 1.102 761 I CA 0.922 62.238 61.300 0.026 0.000 1.385 761 I CB -0.525 37.435 38.000 -0.067 0.000 1.064 761 I HN 0.298 nan 8.210 nan 0.000 0.414 762 H N 0.319 119.472 119.070 0.138 0.000 2.289 762 H HA -0.263 4.300 4.556 0.011 0.000 0.296 762 H C 2.256 177.688 175.328 0.174 0.000 1.091 762 H CA 2.241 58.392 56.048 0.171 0.000 1.274 762 H CB -0.463 29.420 29.762 0.202 0.000 1.364 762 H HN 0.372 nan 8.280 nan 0.000 0.490 763 M N 0.589 120.374 119.600 0.309 0.000 2.065 763 M HA -0.174 4.310 4.480 0.008 0.000 0.259 763 M C 2.171 178.565 176.300 0.156 0.000 1.071 763 M CA 1.797 57.222 55.300 0.208 0.000 1.109 763 M CB 0.112 32.760 32.600 0.080 0.000 1.313 763 M HN 0.003 nan 8.290 nan 0.000 0.408 764 E N 0.727 120.998 120.200 0.118 0.000 2.051 764 E HA -0.157 4.198 4.350 0.008 0.000 0.192 764 E C 1.696 178.337 176.600 0.067 0.000 0.991 764 E CA 1.551 57.992 56.400 0.069 0.000 0.799 764 E CB -0.775 28.956 29.700 0.052 0.000 0.748 764 E HN 0.696 nan 8.360 nan 0.000 0.449 765 N N -0.134 118.623 118.700 0.094 0.000 2.025 765 N HA -0.149 4.596 4.740 0.008 0.000 0.194 765 N C 1.987 177.583 175.510 0.144 0.000 1.044 765 N CA 1.069 54.178 53.050 0.098 0.000 0.851 765 N CB -0.310 38.236 38.487 0.099 0.000 1.036 765 N HN 0.167 nan 8.380 nan 0.000 0.422 766 G N 1.588 110.528 108.800 0.233 0.000 2.469 766 G HA2 -0.230 3.735 3.960 0.008 0.000 0.219 766 G HA3 -0.230 3.735 3.960 0.008 0.000 0.219 766 G C 1.570 176.531 174.900 0.102 0.000 1.150 766 G CA 0.549 45.857 45.100 0.347 0.000 0.763 766 G HN 0.150 nan 8.290 nan 0.000 0.561 767 L N -0.183 121.018 121.223 -0.037 0.000 2.046 767 L HA -0.064 4.280 4.340 0.008 0.000 0.208 767 L C 3.034 179.777 176.870 -0.211 0.000 1.077 767 L CA 1.445 56.089 54.840 -0.327 0.000 0.747 767 L CB -0.214 41.711 42.059 -0.224 0.000 0.896 767 L HN 0.182 nan 8.230 nan 0.000 0.432 768 K N -0.748 119.613 120.400 -0.065 0.000 2.025 768 K HA -0.131 4.194 4.320 0.008 0.000 0.207 768 K C 1.998 178.617 176.600 0.031 0.000 1.049 768 K CA 1.263 57.537 56.287 -0.022 0.000 0.933 768 K CB -0.260 32.239 32.500 -0.002 0.000 0.714 768 K HN 0.094 nan 8.250 nan 0.000 0.438 769 V N 1.493 121.457 119.914 0.082 0.000 2.392 769 V HA -0.277 3.847 4.120 0.008 0.000 0.249 769 V C 2.340 178.550 176.094 0.193 0.000 1.059 769 V CA 2.109 64.519 62.300 0.183 0.000 1.051 769 V CB -0.689 31.292 31.823 0.263 0.000 0.658 769 V HN 0.371 nan 8.190 nan 0.000 0.455 770 A N -0.363 122.453 122.820 -0.007 0.000 1.897 770 A HA -0.175 4.149 4.320 0.008 0.000 0.215 770 A C 2.291 179.774 177.584 -0.168 0.000 1.181 770 A CA 1.604 53.496 52.037 -0.241 0.000 0.620 770 A CB -0.358 18.117 19.000 -0.876 0.000 0.821 770 A HN 0.536 nan 8.150 nan 0.000 0.443 771 K N -1.371 118.937 120.400 -0.153 0.000 2.097 771 K HA -0.094 4.231 4.320 0.008 0.000 0.205 771 K C 1.773 178.370 176.600 -0.005 0.000 1.050 771 K CA 1.442 57.672 56.287 -0.096 0.000 0.938 771 K CB -0.341 32.103 32.500 -0.094 0.000 0.718 771 K HN 0.561 nan 8.250 nan 0.000 0.442 772 F N 1.913 121.821 119.950 -0.069 0.000 2.102 772 F HA -0.192 4.340 4.527 0.009 0.000 0.298 772 F C 1.832 177.619 175.800 -0.021 0.000 1.105 772 F CA 1.315 59.296 58.000 -0.032 0.000 1.239 772 F CB -0.117 38.870 39.000 -0.022 0.000 0.991 772 F HN -0.125 nan 8.300 nan 0.000 0.474 773 L N 0.194 121.308 121.223 -0.182 0.000 2.093 773 L HA -0.195 4.150 4.340 0.008 0.000 0.208 773 L C 2.458 179.198 176.870 -0.217 0.000 1.085 773 L CA 1.712 56.359 54.840 -0.322 0.000 0.755 773 L CB -0.768 41.123 42.059 -0.279 0.000 0.904 773 L HN 0.286 nan 8.230 nan 0.000 0.435 774 E N 0.445 120.564 120.200 -0.135 0.000 2.204 774 E HA -0.265 4.090 4.350 0.008 0.000 0.194 774 E C 1.902 178.447 176.600 -0.092 0.000 0.989 774 E CA 1.211 57.560 56.400 -0.085 0.000 0.824 774 E CB 0.229 29.883 29.700 -0.078 0.000 0.756 774 E HN 0.573 nan 8.360 nan 0.000 0.477 775 Q N -0.751 118.967 119.800 -0.137 0.000 2.392 775 Q HA 0.030 4.374 4.340 0.008 0.000 0.203 775 Q C 0.405 176.306 176.000 -0.164 0.000 0.917 775 Q CA 0.320 56.046 55.803 -0.128 0.000 0.939 775 Q CB -0.044 28.631 28.738 -0.105 0.000 1.063 775 Q HN 0.147 nan 8.270 nan 0.000 0.516 776 H N 2.249 121.119 119.070 -0.332 0.000 2.610 776 H HA 0.017 4.578 4.556 0.007 0.000 0.336 776 H C 0.869 176.092 175.328 -0.174 0.000 1.087 776 H CA 0.563 56.413 56.048 -0.331 0.000 1.405 776 H CB 1.202 30.654 29.762 -0.517 0.000 1.460 776 H HN 0.502 nan 8.280 nan 0.000 0.538 777 E N 4.201 124.276 120.200 -0.209 0.000 2.268 777 E HA -0.177 4.177 4.350 0.008 0.000 0.195 777 E C 0.736 177.390 176.600 0.090 0.000 0.995 777 E CA 0.979 57.344 56.400 -0.059 0.000 0.836 777 E CB -0.012 29.614 29.700 -0.122 0.000 0.763 777 E HN 0.491 nan 8.360 nan 0.000 0.491 778 K N 0.133 120.716 120.400 0.304 0.000 2.487 778 K HA 0.134 4.459 4.320 0.008 0.000 0.192 778 K C 0.120 176.795 176.600 0.126 0.000 1.027 778 K CA 0.081 56.485 56.287 0.194 0.000 1.054 778 K CB 0.335 32.946 32.500 0.185 0.000 0.824 778 K HN 0.108 nan 8.250 nan 0.000 0.510 779 I N 1.117 121.753 120.570 0.110 0.000 2.362 779 I HA 0.050 4.225 4.170 0.008 0.000 0.289 779 I C 1.303 177.476 176.117 0.094 0.000 0.994 779 I CA -0.222 61.138 61.300 0.099 0.000 1.158 779 I CB 1.547 39.563 38.000 0.028 0.000 1.315 779 I HN -0.223 nan 8.210 nan 0.000 0.451 780 V N 6.062 126.046 119.914 0.117 0.000 2.346 780 V HA -0.116 4.009 4.120 0.008 0.000 0.244 780 V C 0.662 176.814 176.094 0.097 0.000 1.037 780 V CA 1.545 63.902 62.300 0.095 0.000 1.029 780 V CB -0.613 31.266 31.823 0.093 0.000 0.663 780 V HN 0.875 nan 8.190 nan 0.000 0.454 781 K N -1.463 119.018 120.400 0.136 0.000 2.555 781 K HA 0.715 5.040 4.320 0.008 0.000 0.279 781 K C -1.675 175.051 176.600 0.210 0.000 0.986 781 K CA -0.718 55.656 56.287 0.144 0.000 0.880 781 K CB 2.343 34.927 32.500 0.139 0.000 1.474 781 K HN -0.218 nan 8.250 nan 0.000 0.433 782 V N 1.148 121.177 119.914 0.193 0.000 2.531 782 V HA 0.372 4.497 4.120 0.008 0.000 0.301 782 V C -0.828 175.390 176.094 0.208 0.000 1.034 782 V CA -0.834 61.611 62.300 0.242 0.000 0.865 782 V CB 1.604 33.502 31.823 0.124 0.000 0.995 782 V HN 0.811 nan 8.190 nan 0.000 0.424 783 N N 3.689 122.535 118.700 0.244 0.000 3.105 783 N HA 0.230 4.974 4.740 0.008 0.000 0.256 783 N C -0.988 174.372 175.510 -0.250 0.000 1.174 783 N CA -0.269 52.825 53.050 0.073 0.000 1.030 783 N CB 0.215 38.842 38.487 0.233 0.000 1.305 783 N HN 0.669 nan 8.380 nan 0.000 0.509 784 H N 2.672 121.374 119.070 -0.613 0.000 2.547 784 H HA 0.242 4.803 4.556 0.007 0.000 0.342 784 H C -2.151 172.666 175.328 -0.852 0.000 1.048 784 H CA -2.027 53.615 56.048 -0.677 0.000 1.204 784 H CB 2.238 31.517 29.762 -0.805 0.000 1.493 784 H HN 0.264 nan 8.280 nan 0.000 0.511 785 P HA 0.018 nan 4.420 nan 0.000 0.242 785 P C 1.004 178.230 177.300 -0.124 0.000 1.197 785 P CA 0.735 63.660 63.100 -0.292 0.000 0.765 785 P CB 0.093 31.765 31.700 -0.047 0.000 0.936 786 G N -0.458 108.137 108.800 -0.342 0.000 3.042 786 G HA2 0.144 4.109 3.960 0.008 0.000 0.212 786 G HA3 0.144 4.109 3.960 0.008 0.000 0.212 786 G C 0.474 175.083 174.900 -0.485 0.000 1.166 786 G CA -0.152 44.485 45.100 -0.772 0.000 0.767 786 G HN 0.198 nan 8.290 nan 0.000 0.546 787 L N 0.798 121.779 121.223 -0.403 0.000 2.305 787 L HA 0.258 4.603 4.340 0.008 0.000 0.281 787 L C 1.302 177.866 176.870 -0.509 0.000 1.085 787 L CA -0.441 54.156 54.840 -0.406 0.000 0.813 787 L CB 1.587 43.496 42.059 -0.250 0.000 1.157 787 L HN 0.173 nan 8.230 nan 0.000 0.436 788 E N 0.986 120.861 120.200 -0.541 0.000 2.160 788 E HA -0.219 4.136 4.350 0.008 0.000 0.195 788 E C 1.921 178.434 176.600 -0.145 0.000 0.991 788 E CA 1.589 57.731 56.400 -0.430 0.000 0.810 788 E CB 0.161 29.732 29.700 -0.215 0.000 0.742 788 E HN 0.832 nan 8.360 nan 0.000 0.466 789 S N 0.327 115.975 115.700 -0.086 0.000 2.447 789 S HA -0.139 4.335 4.470 0.008 0.000 0.233 789 S C 0.634 175.283 174.600 0.081 0.000 1.006 789 S CA 0.097 58.298 58.200 0.001 0.000 0.957 789 S CB -0.264 62.940 63.200 0.006 0.000 0.773 789 S HN 0.162 nan 8.310 nan 0.000 0.507 790 F N 4.286 124.203 119.950 -0.055 0.000 2.456 790 F HA 0.472 5.004 4.527 0.009 0.000 0.358 790 F C -2.657 173.178 175.800 0.059 0.000 1.095 790 F CA -2.881 55.126 58.000 0.012 0.000 1.216 790 F CB 0.383 39.396 39.000 0.021 0.000 1.125 790 F HN -0.037 nan 8.300 nan 0.000 0.549 791 P HA 0.229 nan 4.420 nan 0.000 0.267 791 P C 0.256 177.325 177.300 -0.385 0.000 1.209 791 P CA 0.891 63.739 63.100 -0.419 0.000 0.763 791 P CB 0.582 32.011 31.700 -0.452 0.000 0.816 792 G N 2.283 111.040 108.800 -0.071 0.000 2.157 792 G HA2 -0.326 3.639 3.960 0.008 0.000 0.248 792 G HA3 -0.326 3.639 3.960 0.008 0.000 0.248 792 G C 1.151 176.181 174.900 0.216 0.000 0.979 792 G CA 0.359 45.490 45.100 0.052 0.000 0.650 792 G HN 0.726 nan 8.290 nan 0.000 0.529 793 H N 0.628 119.814 119.070 0.193 0.000 2.352 793 H HA -0.098 4.463 4.556 0.007 0.000 0.299 793 H C 1.966 177.393 175.328 0.165 0.000 1.097 793 H CA 1.861 58.042 56.048 0.223 0.000 1.311 793 H CB 0.144 30.012 29.762 0.176 0.000 1.377 793 H HN 0.447 nan 8.280 nan 0.000 0.504 794 D N 0.516 120.919 120.400 0.005 0.000 2.178 794 D HA -0.090 4.555 4.640 0.008 0.000 0.202 794 D C 2.452 178.721 176.300 -0.051 0.000 0.974 794 D CA 0.714 54.671 54.000 -0.073 0.000 0.841 794 D CB -0.021 40.788 40.800 0.015 0.000 0.953 794 D HN 0.499 nan 8.370 nan 0.000 0.478 795 I N 0.997 121.570 120.570 0.005 0.000 2.286 795 I HA -0.185 3.990 4.170 0.008 0.000 0.245 795 I C 2.454 178.585 176.117 0.024 0.000 1.104 795 I CA 0.703 62.014 61.300 0.017 0.000 1.397 795 I CB -0.097 37.926 38.000 0.038 0.000 1.072 795 I HN -0.096 nan 8.210 nan 0.000 0.417 796 A N 0.924 123.784 122.820 0.066 0.000 1.930 796 A HA -0.232 4.093 4.320 0.008 0.000 0.217 796 A C 2.410 180.017 177.584 0.039 0.000 1.175 796 A CA 1.658 53.766 52.037 0.118 0.000 0.627 796 A CB -0.480 18.690 19.000 0.284 0.000 0.815 796 A HN 0.372 nan 8.150 nan 0.000 0.443 797 K N 0.174 120.547 120.400 -0.045 0.000 2.097 797 K HA -0.161 4.164 4.320 0.008 0.000 0.205 797 K C 1.811 178.358 176.600 -0.090 0.000 1.050 797 K CA 1.711 57.937 56.287 -0.103 0.000 0.938 797 K CB -0.230 32.135 32.500 -0.225 0.000 0.718 797 K HN 0.440 nan 8.250 nan 0.000 0.442 798 K N 0.328 120.690 120.400 -0.064 0.000 2.062 798 K HA -0.100 4.224 4.320 0.008 0.000 0.205 798 K C 2.272 178.850 176.600 -0.037 0.000 1.051 798 K CA 1.590 57.852 56.287 -0.043 0.000 0.941 798 K CB 0.045 32.528 32.500 -0.028 0.000 0.719 798 K HN 0.305 nan 8.250 nan 0.000 0.440 799 Q N -0.510 119.273 119.800 -0.028 0.000 2.402 799 Q HA 0.145 4.489 4.340 0.008 0.000 0.206 799 Q C 0.456 176.443 176.000 -0.022 0.000 0.919 799 Q CA 0.327 56.120 55.803 -0.017 0.000 0.923 799 Q CB 0.481 29.220 28.738 0.001 0.000 1.048 799 Q HN 0.257 nan 8.270 nan 0.000 0.515 800 M N -0.422 119.143 119.600 -0.058 0.000 2.724 800 M HA 0.270 4.754 4.480 0.008 0.000 0.310 800 M C 0.304 176.515 176.300 -0.148 0.000 1.217 800 M CA -0.364 54.886 55.300 -0.083 0.000 0.894 800 M CB 1.888 34.418 32.600 -0.117 0.000 1.719 800 M HN -0.126 nan 8.290 nan 0.000 0.479 801 T N -2.507 111.988 114.554 -0.097 0.000 3.085 801 T HA 0.573 4.927 4.350 0.008 0.000 0.264 801 T C 0.383 174.904 174.700 -0.297 0.000 1.019 801 T CA -0.000 62.045 62.100 -0.091 0.000 0.910 801 T CB 0.057 68.967 68.868 0.070 0.000 1.059 801 T HN 0.962 nan 8.240 nan 0.000 0.542 802 G N 0.088 108.464 108.800 -0.705 0.000 2.340 802 G HA2 0.503 4.468 3.960 0.008 0.000 0.299 802 G HA3 0.503 4.468 3.960 0.008 0.000 0.299 802 G C -2.409 171.718 174.900 -1.288 0.000 1.291 802 G CA -1.056 43.160 45.100 -1.473 0.000 0.841 802 G HN 0.201 nan 8.290 nan 0.000 0.500 803 Y N -0.563 119.333 120.300 -0.674 0.000 2.524 803 Y HA 0.630 5.184 4.550 0.007 0.000 0.347 803 Y C 0.971 176.825 175.900 -0.077 0.000 1.005 803 Y CA -0.233 57.750 58.100 -0.195 0.000 1.025 803 Y CB 2.006 40.431 38.460 -0.058 0.000 1.275 803 Y HN 0.903 nan 8.280 nan 0.000 0.460 804 G N 0.205 109.078 108.800 0.122 0.000 2.712 804 G HA2 0.321 4.286 3.960 0.008 0.000 0.258 804 G HA3 0.321 4.286 3.960 0.008 0.000 0.258 804 G C 0.433 175.376 174.900 0.072 0.000 1.241 804 G CA -0.010 45.053 45.100 -0.061 0.000 0.923 804 G HN 0.775 nan 8.290 nan 0.000 0.548 805 S N -1.976 113.808 115.700 0.140 0.000 2.663 805 S HA 0.250 4.724 4.470 0.008 0.000 0.243 805 S C 0.355 175.125 174.600 0.282 0.000 1.009 805 S CA -0.291 58.093 58.200 0.307 0.000 0.988 805 S CB 0.351 63.780 63.200 0.382 0.000 0.896 805 S HN 0.433 nan 8.310 nan 0.000 0.502 806 T N 3.623 118.227 114.554 0.082 0.000 2.767 806 T HA 0.688 5.042 4.350 0.008 0.000 0.288 806 T C -0.651 174.088 174.700 0.065 0.000 0.963 806 T CA -0.447 61.566 62.100 -0.145 0.000 1.019 806 T CB 0.284 68.758 68.868 -0.656 0.000 0.923 806 T HN 0.515 nan 8.240 nan 0.000 0.468 807 F N 1.392 121.348 119.950 0.010 0.000 2.779 807 F HA 0.832 5.363 4.527 0.007 0.000 0.316 807 F C -2.285 173.591 175.800 0.127 0.000 1.164 807 F CA -1.773 56.262 58.000 0.058 0.000 0.924 807 F CB 0.925 39.915 39.000 -0.017 0.000 1.348 807 F HN 0.415 nan 8.300 nan 0.000 0.467 808 L N 2.091 123.500 121.223 0.310 0.000 2.354 808 L HA 0.857 5.202 4.340 0.008 0.000 0.269 808 L C -1.308 175.763 176.870 0.335 0.000 1.005 808 L CA -0.934 53.984 54.840 0.130 0.000 0.819 808 L CB 1.970 44.074 42.059 0.075 0.000 1.311 808 L HN 0.722 nan 8.230 nan 0.000 0.423 809 F N 0.413 120.446 119.950 0.138 0.000 2.613 809 F HA 0.697 5.229 4.527 0.008 0.000 0.314 809 F C -0.778 175.082 175.800 0.100 0.000 1.075 809 F CA -0.923 57.167 58.000 0.149 0.000 0.945 809 F CB 1.371 40.474 39.000 0.172 0.000 1.310 809 F HN 0.557 nan 8.300 nan 0.000 0.467 810 E N 2.998 123.360 120.200 0.269 0.000 2.133 810 E HA 0.376 4.731 4.350 0.008 0.000 0.274 810 E C -0.926 175.796 176.600 0.204 0.000 0.930 810 E CA -0.905 55.588 56.400 0.154 0.000 0.770 810 E CB 0.993 30.770 29.700 0.128 0.000 1.104 810 E HN 0.585 nan 8.360 nan 0.000 0.403 811 M N 3.203 122.898 119.600 0.159 0.000 2.283 811 M HA 0.218 4.703 4.480 0.008 0.000 0.314 811 M C 0.949 177.322 176.300 0.121 0.000 1.153 811 M CA -0.007 55.389 55.300 0.160 0.000 1.084 811 M CB 0.665 33.351 32.600 0.143 0.000 1.468 811 M HN 0.514 nan 8.290 nan 0.000 0.474 812 K N 0.333 120.797 120.400 0.106 0.000 2.211 812 K HA -0.047 4.278 4.320 0.008 0.000 0.203 812 K C 0.504 177.157 176.600 0.088 0.000 1.050 812 K CA 0.908 57.247 56.287 0.087 0.000 0.945 812 K CB 0.137 32.681 32.500 0.073 0.000 0.732 812 K HN 0.817 nan 8.250 nan 0.000 0.451 813 S N -2.020 113.740 115.700 0.100 0.000 2.656 813 S HA 0.201 4.676 4.470 0.008 0.000 0.273 813 S C 0.229 174.930 174.600 0.168 0.000 1.168 813 S CA -1.005 57.270 58.200 0.124 0.000 0.817 813 S CB 0.395 63.654 63.200 0.098 0.000 1.146 813 S HN 0.127 nan 8.310 nan 0.000 0.475 814 F N 1.084 121.062 119.950 0.047 0.000 2.234 814 F HA 0.068 4.600 4.527 0.008 0.000 0.299 814 F C 2.233 178.041 175.800 0.014 0.000 1.087 814 F CA 1.825 59.849 58.000 0.041 0.000 1.340 814 F CB -0.033 38.988 39.000 0.034 0.000 1.031 814 F HN 0.742 nan 8.300 nan 0.000 0.500 815 E N 0.896 121.032 120.200 -0.107 0.000 2.051 815 E HA -0.146 4.208 4.350 0.008 0.000 0.192 815 E C 2.272 178.786 176.600 -0.142 0.000 0.991 815 E CA 1.445 57.731 56.400 -0.189 0.000 0.799 815 E CB -0.637 29.036 29.700 -0.045 0.000 0.748 815 E HN 0.428 nan 8.360 nan 0.000 0.449 816 A N 0.784 123.578 122.820 -0.043 0.000 1.883 816 A HA -0.150 4.174 4.320 0.008 0.000 0.217 816 A C 2.420 180.000 177.584 -0.006 0.000 1.186 816 A CA 2.389 54.425 52.037 -0.002 0.000 0.624 816 A CB -1.079 17.947 19.000 0.044 0.000 0.822 816 A HN 0.334 nan 8.150 nan 0.000 0.444 817 A N -0.090 122.720 122.820 -0.017 0.000 1.865 817 A HA -0.240 4.084 4.320 0.008 0.000 0.217 817 A C 2.174 179.700 177.584 -0.097 0.000 1.191 817 A CA 2.257 54.291 52.037 -0.006 0.000 0.623 817 A CB -0.580 18.464 19.000 0.072 0.000 0.826 817 A HN 0.589 nan 8.150 nan 0.000 0.444 818 K N -0.258 119.966 120.400 -0.293 0.000 2.032 818 K HA -0.219 4.106 4.320 0.008 0.000 0.209 818 K C 2.129 178.651 176.600 -0.129 0.000 1.048 818 K CA 1.926 58.016 56.287 -0.327 0.000 0.927 818 K CB -0.246 31.904 32.500 -0.584 0.000 0.712 818 K HN 0.423 nan 8.250 nan 0.000 0.441 819 K N 0.397 120.766 120.400 -0.051 0.000 2.032 819 K HA -0.187 4.138 4.320 0.008 0.000 0.209 819 K C 2.193 178.915 176.600 0.204 0.000 1.048 819 K CA 1.538 57.899 56.287 0.123 0.000 0.927 819 K CB -0.218 32.319 32.500 0.062 0.000 0.712 819 K HN 0.124 nan 8.250 nan 0.000 0.441 820 L N 0.903 122.186 121.223 0.100 0.000 1.988 820 L HA -0.133 4.211 4.340 0.008 0.000 0.207 820 L C 2.022 178.947 176.870 0.092 0.000 1.071 820 L CA 1.740 56.649 54.840 0.115 0.000 0.744 820 L CB -0.393 41.745 42.059 0.131 0.000 0.893 820 L HN 0.199 nan 8.230 nan 0.000 0.433 821 M N -0.839 118.789 119.600 0.046 0.000 2.267 821 M HA -0.210 4.275 4.480 0.008 0.000 0.263 821 M C 1.504 177.774 176.300 -0.049 0.000 1.063 821 M CA 1.678 56.983 55.300 0.009 0.000 1.090 821 M CB -0.306 32.288 32.600 -0.011 0.000 1.392 821 M HN 0.382 nan 8.290 nan 0.000 0.422 822 E N -1.674 118.455 120.200 -0.118 0.000 2.481 822 E HA 0.004 4.359 4.350 0.008 0.000 0.198 822 E C 0.106 176.375 176.600 -0.553 0.000 1.027 822 E CA 0.239 56.453 56.400 -0.310 0.000 0.900 822 E CB 0.308 29.777 29.700 -0.384 0.000 0.993 822 E HN 0.627 nan 8.360 nan 0.000 0.482 823 H N -0.385 118.682 119.070 -0.005 0.000 2.567 823 H HA 0.260 4.820 4.556 0.007 0.000 0.267 823 H C -0.390 174.943 175.328 0.007 0.000 1.148 823 H CA -0.229 55.819 56.048 0.000 0.000 1.031 823 H CB 0.429 30.190 29.762 -0.001 0.000 1.691 823 H HN -0.093 nan 8.280 nan 0.000 0.588 824 L N 1.145 122.403 121.223 0.058 0.000 2.350 824 L HA 0.245 4.589 4.340 0.008 0.000 0.275 824 L C 0.971 177.857 176.870 0.026 0.000 1.099 824 L CA -0.289 54.579 54.840 0.046 0.000 0.808 824 L CB 1.295 43.377 42.059 0.038 0.000 1.149 824 L HN 0.213 nan 8.230 nan 0.000 0.442 825 K N 1.845 122.260 120.400 0.026 0.000 2.370 825 K HA 0.125 4.449 4.320 0.008 0.000 0.194 825 K C 1.197 177.802 176.600 0.008 0.000 1.070 825 K CA 0.448 56.745 56.287 0.016 0.000 0.998 825 K CB 0.820 33.332 32.500 0.019 0.000 0.911 825 K HN 0.453 nan 8.250 nan 0.000 0.533 826 V N 1.163 121.082 119.914 0.008 0.000 2.599 826 V HA -0.002 4.122 4.120 0.008 0.000 0.237 826 V C 1.176 177.273 176.094 0.005 0.000 1.081 826 V CA 0.207 62.509 62.300 0.004 0.000 1.107 826 V CB 0.039 31.862 31.823 -0.000 0.000 0.808 826 V HN 0.142 nan 8.190 nan 0.000 0.486 827 C N 2.174 121.480 119.300 0.010 0.000 2.597 827 C HA 0.304 4.768 4.460 0.008 0.000 0.412 827 C C 0.913 175.907 174.990 0.006 0.000 1.348 827 C CA 0.089 59.114 59.018 0.012 0.000 1.769 827 C CB -0.995 26.760 27.740 0.025 0.000 2.641 827 C HN 0.488 nan 8.230 nan 0.000 0.612 828 T N 4.107 118.662 114.554 0.001 0.000 2.794 828 T HA 0.351 4.705 4.350 0.008 0.000 0.280 828 T C -0.234 174.464 174.700 -0.003 0.000 0.987 828 T CA -0.357 61.741 62.100 -0.003 0.000 0.993 828 T CB 0.975 69.840 68.868 -0.006 0.000 0.939 828 T HN 0.482 nan 8.240 nan 0.000 0.449 829 L N 4.316 125.536 121.223 -0.005 0.000 2.385 829 L HA 0.616 4.961 4.340 0.008 0.000 0.281 829 L C -0.077 176.794 176.870 0.002 0.000 1.106 829 L CA 0.338 55.177 54.840 -0.002 0.000 0.856 829 L CB -1.220 40.832 42.059 -0.011 0.000 1.186 829 L HN 0.873 nan 8.230 nan 0.000 0.453 830 A N 3.994 126.818 122.820 0.007 0.000 2.590 830 A HA 0.588 4.913 4.320 0.008 0.000 0.294 830 A C -0.751 176.841 177.584 0.012 0.000 1.046 830 A CA -0.220 51.822 52.037 0.007 0.000 0.684 830 A CB 0.502 19.500 19.000 -0.003 0.000 1.279 830 A HN 1.010 nan 8.150 nan 0.000 0.415 831 V N -0.166 119.761 119.914 0.021 0.000 3.441 831 V HA 0.909 5.034 4.120 0.008 0.000 0.300 831 V C 0.642 176.735 176.094 -0.002 0.000 1.062 831 V CA 0.535 62.852 62.300 0.029 0.000 1.064 831 V CB 0.845 32.702 31.823 0.058 0.000 1.197 831 V HN 2.930 nan 8.190 nan 0.000 0.451 832 S N -0.151 115.543 115.700 -0.009 0.000 4.064 832 S HA 0.016 4.490 4.470 0.008 0.000 0.651 832 S C -0.999 173.536 174.600 -0.107 0.000 1.268 832 S CA 0.525 58.688 58.200 -0.062 0.000 1.421 832 S CB -1.208 61.952 63.200 -0.067 0.000 0.335 832 S HN 2.576 nan 8.310 nan 0.000 1.550 833 L N -1.331 119.777 121.223 -0.193 0.000 2.892 833 L HA 0.839 5.183 4.340 0.008 0.000 0.269 833 L C 0.930 177.486 176.870 -0.523 0.000 1.058 833 L CA -0.066 54.581 54.840 -0.321 0.000 0.923 833 L CB 0.842 42.676 42.059 -0.376 0.000 1.518 833 L HN 2.266 nan 8.230 nan 0.000 0.402 834 G N -0.526 107.780 108.800 -0.825 0.000 2.160 834 G HA2 -0.207 3.758 3.960 0.008 0.000 0.251 834 G HA3 -0.207 3.758 3.960 0.008 0.000 0.251 834 G C 0.234 174.757 174.900 -0.629 0.000 1.008 834 G CA 0.214 44.432 45.100 -1.470 0.000 0.724 834 G HN 0.817 nan 8.290 nan 0.000 0.514 835 C N -0.558 118.557 119.300 -0.308 0.000 2.422 835 C HA 0.488 4.953 4.460 0.008 0.000 0.364 835 C C 2.546 177.546 174.990 0.017 0.000 1.251 835 C CA -0.136 58.806 59.018 -0.126 0.000 2.441 835 C CB 1.117 28.799 27.740 -0.096 0.000 2.393 835 C HN 0.882 nan 8.230 nan 0.000 0.606 836 V N -0.019 119.869 119.914 -0.043 0.000 2.594 836 V HA -0.065 4.060 4.120 0.008 0.000 0.253 836 V C 0.742 176.833 176.094 -0.005 0.000 1.069 836 V CA 1.857 64.131 62.300 -0.045 0.000 1.082 836 V CB -1.028 30.683 31.823 -0.185 0.000 0.680 836 V HN 0.940 nan 8.190 nan 0.000 0.469 837 D N -0.235 120.160 120.400 -0.008 0.000 2.272 837 D HA 0.216 4.861 4.640 0.008 0.000 0.247 837 D C -0.360 175.946 176.300 0.011 0.000 0.990 837 D CA -0.466 53.534 54.000 0.000 0.000 0.931 837 D CB 1.440 42.234 40.800 -0.009 0.000 1.195 837 D HN 0.144 nan 8.370 nan 0.000 0.477 838 T N 1.552 116.115 114.554 0.015 0.000 2.799 838 T HA 0.258 4.613 4.350 0.008 0.000 0.296 838 T C 0.023 174.720 174.700 -0.005 0.000 0.947 838 T CA -0.403 61.706 62.100 0.015 0.000 1.141 838 T CB 0.093 68.975 68.868 0.025 0.000 0.891 838 T HN 0.167 nan 8.240 nan 0.000 0.533 839 L N 3.772 124.982 121.223 -0.023 0.000 2.334 839 L HA 0.709 5.054 4.340 0.008 0.000 0.272 839 L C -0.092 176.762 176.870 -0.027 0.000 1.020 839 L CA -0.821 54.001 54.840 -0.030 0.000 0.812 839 L CB 1.512 43.539 42.059 -0.054 0.000 1.264 839 L HN 0.634 nan 8.230 nan 0.000 0.439 840 I N 1.046 121.608 120.570 -0.012 0.000 2.802 840 I HA 0.499 4.674 4.170 0.008 0.000 0.298 840 I C -1.256 174.865 176.117 0.006 0.000 1.176 840 I CA -0.177 61.121 61.300 -0.004 0.000 1.025 840 I CB 2.012 40.028 38.000 0.026 0.000 1.243 840 I HN 0.591 nan 8.210 nan 0.000 0.424 841 E N 4.221 124.424 120.200 0.006 0.000 2.392 841 E HA 0.231 4.585 4.350 0.008 0.000 0.279 841 E C -1.954 174.686 176.600 0.067 0.000 0.964 841 E CA -0.712 55.713 56.400 0.042 0.000 0.777 841 E CB 1.990 31.711 29.700 0.035 0.000 1.249 841 E HN 0.701 nan 8.360 nan 0.000 0.449 842 H N 4.395 123.473 119.070 0.013 0.000 2.691 842 H HA 0.370 4.930 4.556 0.008 0.000 0.281 842 H C -2.072 173.288 175.328 0.053 0.000 1.121 842 H CA -1.950 54.114 56.048 0.027 0.000 1.254 842 H CB 1.435 31.241 29.762 0.074 0.000 1.390 842 H HN 0.213 nan 8.280 nan 0.000 0.491 843 P HA -0.199 nan 4.420 nan 0.000 0.215 843 P C 1.362 178.598 177.300 -0.106 0.000 1.157 843 P CA 2.052 65.104 63.100 -0.080 0.000 0.868 843 P CB 0.133 31.759 31.700 -0.123 0.000 0.788 844 A N 0.073 122.686 122.820 -0.344 0.000 1.927 844 A HA -0.231 4.094 4.320 0.008 0.000 0.220 844 A C 2.188 179.769 177.584 -0.005 0.000 1.185 844 A CA 2.802 54.730 52.037 -0.182 0.000 0.639 844 A CB -1.471 17.396 19.000 -0.222 0.000 0.820 844 A HN 0.394 nan 8.150 nan 0.000 0.451 845 S N -3.149 112.630 115.700 0.133 0.000 2.559 845 S HA 0.496 4.970 4.470 0.008 0.000 0.226 845 S C 1.032 175.719 174.600 0.144 0.000 1.000 845 S CA 0.288 58.600 58.200 0.186 0.000 0.948 845 S CB 0.040 63.410 63.200 0.283 0.000 0.870 845 S HN 0.457 nan 8.310 nan 0.000 0.497 846 M N 1.141 120.817 119.600 0.126 0.000 3.105 846 M HA 0.190 4.675 4.480 0.008 0.000 0.157 846 M C 2.253 178.594 176.300 0.069 0.000 1.882 846 M CA 0.830 56.189 55.300 0.098 0.000 1.650 846 M CB -0.660 32.011 32.600 0.119 0.000 0.973 846 M HN 0.237 nan 8.290 nan 0.000 0.629 847 T N -1.498 113.122 114.554 0.110 0.000 2.803 847 T HA -0.172 4.183 4.350 0.008 0.000 0.269 847 T C 0.904 175.500 174.700 -0.174 0.000 1.052 847 T CA 1.784 63.934 62.100 0.084 0.000 1.136 847 T CB -0.550 68.478 68.868 0.266 0.000 0.864 847 T HN 0.437 nan 8.240 nan 0.000 0.467 848 H N -0.324 118.729 119.070 -0.028 0.000 2.567 848 H HA 0.740 5.301 4.556 0.007 0.000 0.267 848 H C 1.848 177.135 175.328 -0.067 0.000 1.148 848 H CA -0.085 55.922 56.048 -0.069 0.000 1.031 848 H CB 0.092 29.818 29.762 -0.060 0.000 1.691 848 H HN 0.426 nan 8.280 nan 0.000 0.588 849 A N 0.786 123.610 122.820 0.006 0.000 1.933 849 A HA -0.061 4.264 4.320 0.008 0.000 0.218 849 A C 2.298 179.861 177.584 -0.035 0.000 1.175 849 A CA 1.644 53.679 52.037 -0.004 0.000 0.628 849 A CB -0.560 18.443 19.000 0.005 0.000 0.814 849 A HN 0.444 nan 8.150 nan 0.000 0.444 850 A N -0.425 122.351 122.820 -0.073 0.000 2.169 850 A HA 0.346 4.670 4.320 0.008 0.000 0.212 850 A C 1.212 178.742 177.584 -0.091 0.000 1.153 850 A CA 0.688 52.671 52.037 -0.090 0.000 0.756 850 A CB -0.934 17.995 19.000 -0.118 0.000 0.813 850 A HN 1.105 nan 8.150 nan 0.000 0.471 851 V N 0.552 120.419 119.914 -0.078 0.000 2.585 851 V HA 0.335 4.460 4.120 0.008 0.000 0.296 851 V C -2.694 173.376 176.094 -0.040 0.000 1.035 851 V CA -2.042 60.223 62.300 -0.059 0.000 1.084 851 V CB 0.317 32.125 31.823 -0.025 0.000 0.953 851 V HN 0.234 nan 8.190 nan 0.000 0.483 852 P HA 0.073 nan 4.420 nan 0.000 0.264 852 P C 0.639 177.924 177.300 -0.025 0.000 1.183 852 P CA 0.316 63.394 63.100 -0.036 0.000 0.763 852 P CB 0.578 32.257 31.700 -0.035 0.000 0.807 853 E N 3.253 123.438 120.200 -0.026 0.000 2.136 853 E HA -0.327 4.027 4.350 0.008 0.000 0.202 853 E C 1.644 178.235 176.600 -0.017 0.000 1.019 853 E CA 1.755 58.142 56.400 -0.022 0.000 0.819 853 E CB -0.479 29.207 29.700 -0.024 0.000 0.739 853 E HN 0.364 nan 8.360 nan 0.000 0.458 854 N N -0.116 118.575 118.700 -0.015 0.000 2.021 854 N HA -0.203 4.542 4.740 0.008 0.000 0.198 854 N C 1.943 177.450 175.510 -0.005 0.000 1.041 854 N CA 1.883 54.927 53.050 -0.010 0.000 0.862 854 N CB -0.344 38.136 38.487 -0.011 0.000 1.048 854 N HN 0.287 nan 8.380 nan 0.000 0.427 855 I N 0.599 121.167 120.570 -0.004 0.000 2.315 855 I HA -0.210 3.965 4.170 0.008 0.000 0.248 855 I C 2.548 178.668 176.117 0.004 0.000 1.117 855 I CA 0.589 61.892 61.300 0.004 0.000 1.404 855 I CB -0.163 37.841 38.000 0.007 0.000 1.071 855 I HN 0.158 nan 8.210 nan 0.000 0.419 856 M N 0.431 120.029 119.600 -0.002 0.000 2.117 856 M HA -0.209 4.276 4.480 0.008 0.000 0.262 856 M C 2.509 178.801 176.300 -0.014 0.000 1.065 856 M CA 1.734 57.029 55.300 -0.008 0.000 1.114 856 M CB -0.122 32.471 32.600 -0.013 0.000 1.361 856 M HN 0.061 nan 8.290 nan 0.000 0.408 857 R N 0.259 120.752 120.500 -0.011 0.000 2.088 857 R HA -0.184 4.160 4.340 0.008 0.000 0.232 857 R C 2.104 178.401 176.300 -0.005 0.000 1.136 857 R CA 2.054 58.148 56.100 -0.009 0.000 0.926 857 R CB -0.506 29.790 30.300 -0.007 0.000 0.837 857 R HN 0.422 nan 8.270 nan 0.000 0.429 858 K N 0.468 120.868 120.400 -0.000 0.000 2.218 858 K HA -0.225 4.100 4.320 0.008 0.000 0.205 858 K C 2.076 178.679 176.600 0.005 0.000 1.046 858 K CA 1.471 57.761 56.287 0.006 0.000 0.933 858 K CB -0.076 32.431 32.500 0.012 0.000 0.728 858 K HN 0.338 nan 8.250 nan 0.000 0.454 859 Q N -0.762 119.036 119.800 -0.002 0.000 2.389 859 Q HA 0.019 4.363 4.340 0.008 0.000 0.204 859 Q C 0.697 176.686 176.000 -0.018 0.000 0.944 859 Q CA 0.465 56.261 55.803 -0.011 0.000 0.908 859 Q CB 0.580 29.302 28.738 -0.027 0.000 1.002 859 Q HN 0.496 nan 8.270 nan 0.000 0.493 860 G N 1.694 110.485 108.800 -0.014 0.000 2.246 860 G HA2 -0.267 3.698 3.960 0.008 0.000 0.273 860 G HA3 -0.267 3.698 3.960 0.008 0.000 0.273 860 G C -0.137 174.746 174.900 -0.028 0.000 1.055 860 G CA 0.024 45.117 45.100 -0.012 0.000 0.851 860 G HN 0.291 nan 8.290 nan 0.000 0.500 861 I N 1.469 122.009 120.570 -0.050 0.000 2.336 861 I HA 0.557 4.732 4.170 0.008 0.000 0.292 861 I C 0.797 176.875 176.117 -0.065 0.000 0.991 861 I CA -0.021 61.231 61.300 -0.080 0.000 1.227 861 I CB 1.681 39.608 38.000 -0.122 0.000 1.366 861 I HN 0.335 nan 8.210 nan 0.000 0.466 862 T N 2.267 116.782 114.554 -0.065 0.000 2.887 862 T HA 0.448 4.802 4.350 0.008 0.000 0.292 862 T C -2.429 172.249 174.700 -0.037 0.000 1.087 862 T CA -1.925 60.151 62.100 -0.040 0.000 1.009 862 T CB 1.960 70.825 68.868 -0.005 0.000 1.203 862 T HN 0.164 nan 8.240 nan 0.000 0.518 863 P HA 0.107 nan 4.420 nan 0.000 0.234 863 P C 0.582 178.094 177.300 0.353 0.000 1.167 863 P CA 0.624 63.802 63.100 0.131 0.000 0.763 863 P CB 0.030 31.676 31.700 -0.090 0.000 0.835 864 E N -1.144 119.165 120.200 0.181 0.000 2.474 864 E HA 0.095 4.449 4.350 0.008 0.000 0.194 864 E C 0.369 177.021 176.600 0.086 0.000 1.041 864 E CA 0.080 56.584 56.400 0.173 0.000 0.874 864 E CB -0.199 29.574 29.700 0.122 0.000 0.914 864 E HN 0.262 nan 8.360 nan 0.000 0.498 865 L N 0.928 122.154 121.223 0.004 0.000 2.326 865 L HA 0.358 4.703 4.340 0.008 0.000 0.278 865 L C -0.366 176.388 176.870 -0.194 0.000 1.092 865 L CA -0.740 54.034 54.840 -0.111 0.000 0.810 865 L CB 1.102 43.089 42.059 -0.119 0.000 1.153 865 L HN -0.173 nan 8.230 nan 0.000 0.439 866 V N 3.561 123.224 119.914 -0.418 0.000 2.588 866 V HA 0.429 4.554 4.120 0.008 0.000 0.304 866 V C -0.187 175.530 176.094 -0.628 0.000 1.042 866 V CA -0.684 61.303 62.300 -0.521 0.000 0.877 866 V CB 2.149 33.548 31.823 -0.706 0.000 0.996 866 V HN 0.689 nan 8.190 nan 0.000 0.425 867 R N 4.297 124.609 120.500 -0.313 0.000 2.295 867 R HA 0.635 4.980 4.340 0.008 0.000 0.324 867 R C -1.143 175.049 176.300 -0.180 0.000 0.968 867 R CA -0.453 55.519 56.100 -0.213 0.000 0.837 867 R CB 1.302 31.560 30.300 -0.070 0.000 1.133 867 R HN 0.778 nan 8.270 nan 0.000 0.450 868 I N 2.211 122.639 120.570 -0.236 0.000 2.460 868 I HA 0.236 4.410 4.170 0.008 0.000 0.298 868 I C -0.747 175.198 176.117 -0.286 0.000 0.989 868 I CA -0.284 60.895 61.300 -0.203 0.000 1.173 868 I CB 2.024 39.962 38.000 -0.105 0.000 1.338 868 I HN 0.528 nan 8.210 nan 0.000 0.456 869 S N 6.526 122.130 115.700 -0.159 0.000 2.577 869 S HA 0.415 4.890 4.470 0.008 0.000 0.294 869 S C -0.765 173.823 174.600 -0.020 0.000 1.161 869 S CA -0.587 57.535 58.200 -0.131 0.000 1.143 869 S CB 0.435 63.528 63.200 -0.177 0.000 0.991 869 S HN 0.390 nan 8.310 nan 0.000 0.475 870 V N 5.263 125.226 119.914 0.081 0.000 2.508 870 V HA 0.434 4.559 4.120 0.008 0.000 0.281 870 V C 1.498 177.750 176.094 0.264 0.000 1.041 870 V CA 0.151 62.552 62.300 0.168 0.000 1.016 870 V CB 0.730 32.706 31.823 0.255 0.000 0.984 870 V HN 0.875 nan 8.190 nan 0.000 0.478 871 G N 3.642 112.548 108.800 0.176 0.000 2.494 871 G HA2 0.437 4.402 3.960 0.008 0.000 0.270 871 G HA3 0.437 4.402 3.960 0.008 0.000 0.270 871 G C 0.594 175.506 174.900 0.019 0.000 1.423 871 G CA -0.332 44.869 45.100 0.168 0.000 1.055 871 G HN 0.930 nan 8.290 nan 0.000 0.536 872 I N -2.235 118.261 120.570 -0.124 0.000 3.904 872 I HA 0.375 4.550 4.170 0.008 0.000 0.333 872 I C -0.032 176.039 176.117 -0.077 0.000 1.361 872 I CA -0.351 60.844 61.300 -0.175 0.000 1.116 872 I CB -0.107 37.726 38.000 -0.279 0.000 1.028 872 I HN 0.118 nan 8.210 nan 0.000 0.398 873 E N 2.471 122.647 120.200 -0.039 0.000 2.458 873 E HA -0.065 4.290 4.350 0.008 0.000 0.264 873 E C 0.386 176.972 176.600 -0.023 0.000 1.097 873 E CA 0.115 56.500 56.400 -0.024 0.000 0.973 873 E CB 0.115 29.808 29.700 -0.012 0.000 0.963 873 E HN 0.275 nan 8.360 nan 0.000 0.451 874 N N 1.395 120.082 118.700 -0.021 0.000 2.365 874 N HA -0.112 4.633 4.740 0.008 0.000 0.265 874 N C 0.610 176.105 175.510 -0.024 0.000 1.288 874 N CA 0.201 53.239 53.050 -0.022 0.000 0.869 874 N CB 0.950 39.424 38.487 -0.022 0.000 1.071 874 N HN 0.379 nan 8.380 nan 0.000 0.480 875 V N 3.829 123.730 119.914 -0.022 0.000 2.594 875 V HA -0.177 3.947 4.120 0.008 0.000 0.253 875 V C 1.319 177.377 176.094 -0.060 0.000 1.069 875 V CA 1.728 64.013 62.300 -0.025 0.000 1.082 875 V CB -0.283 31.533 31.823 -0.012 0.000 0.680 875 V HN 0.638 nan 8.190 nan 0.000 0.469 876 D N 0.035 120.398 120.400 -0.062 0.000 2.144 876 D HA -0.158 4.487 4.640 0.008 0.000 0.199 876 D C 1.816 178.062 176.300 -0.089 0.000 0.984 876 D CA 1.589 55.537 54.000 -0.086 0.000 0.834 876 D CB -0.232 40.529 40.800 -0.064 0.000 0.955 876 D HN 0.527 nan 8.370 nan 0.000 0.465 877 D N 0.414 120.778 120.400 -0.060 0.000 2.144 877 D HA -0.066 4.579 4.640 0.008 0.000 0.200 877 D C 2.329 178.596 176.300 -0.055 0.000 0.978 877 D CA 0.394 54.364 54.000 -0.050 0.000 0.833 877 D CB -0.015 40.767 40.800 -0.031 0.000 0.961 877 D HN 0.301 nan 8.370 nan 0.000 0.470 878 I N 0.828 121.366 120.570 -0.054 0.000 2.202 878 I HA -0.186 3.988 4.170 0.008 0.000 0.242 878 I C 2.499 178.558 176.117 -0.097 0.000 1.091 878 I CA 0.641 61.914 61.300 -0.045 0.000 1.368 878 I CB -0.111 37.883 38.000 -0.010 0.000 1.058 878 I HN -0.085 nan 8.210 nan 0.000 0.410 879 I N 0.894 121.353 120.570 -0.186 0.000 2.179 879 I HA -0.307 3.868 4.170 0.008 0.000 0.242 879 I C 2.802 178.694 176.117 -0.374 0.000 1.088 879 I CA 1.442 62.486 61.300 -0.426 0.000 1.357 879 I CB -0.522 37.126 38.000 -0.586 0.000 1.051 879 I HN 0.207 nan 8.210 nan 0.000 0.409 880 A N 0.282 122.970 122.820 -0.221 0.000 1.933 880 A HA -0.287 4.037 4.320 0.008 0.000 0.218 880 A C 1.993 179.538 177.584 -0.064 0.000 1.175 880 A CA 2.221 54.181 52.037 -0.128 0.000 0.628 880 A CB -0.657 18.293 19.000 -0.084 0.000 0.814 880 A HN 0.413 nan 8.150 nan 0.000 0.444 881 D N -0.104 120.265 120.400 -0.052 0.000 2.104 881 D HA -0.124 4.521 4.640 0.008 0.000 0.194 881 D C 1.861 178.167 176.300 0.011 0.000 0.994 881 D CA 1.328 55.321 54.000 -0.011 0.000 0.830 881 D CB -0.203 40.594 40.800 -0.005 0.000 0.959 881 D HN 0.429 nan 8.370 nan 0.000 0.452 882 L N 0.117 121.341 121.223 0.003 0.000 2.027 882 L HA -0.119 4.225 4.340 0.008 0.000 0.206 882 L C 2.610 179.537 176.870 0.095 0.000 1.074 882 L CA 1.171 56.043 54.840 0.054 0.000 0.745 882 L CB -0.503 41.609 42.059 0.089 0.000 0.898 882 L HN 0.027 nan 8.230 nan 0.000 0.433 883 K N -0.073 120.396 120.400 0.115 0.000 2.044 883 K HA -0.287 4.037 4.320 0.008 0.000 0.210 883 K C 2.295 178.977 176.600 0.137 0.000 1.049 883 K CA 1.730 58.151 56.287 0.223 0.000 0.927 883 K CB -0.181 32.421 32.500 0.171 0.000 0.713 883 K HN 0.232 nan 8.250 nan 0.000 0.443 884 Q N 0.620 120.463 119.800 0.072 0.000 2.061 884 Q HA -0.185 4.160 4.340 0.008 0.000 0.204 884 Q C 1.815 177.847 176.000 0.054 0.000 0.984 884 Q CA 2.080 57.915 55.803 0.053 0.000 0.846 884 Q CB -0.250 28.508 28.738 0.033 0.000 0.902 884 Q HN 0.428 nan 8.270 nan 0.000 0.421 885 A N 0.733 123.589 122.820 0.060 0.000 1.929 885 A HA -0.036 4.289 4.320 0.008 0.000 0.216 885 A C 2.255 179.867 177.584 0.047 0.000 1.176 885 A CA 0.918 52.993 52.037 0.064 0.000 0.628 885 A CB -0.540 18.515 19.000 0.091 0.000 0.816 885 A HN 0.416 nan 8.150 nan 0.000 0.444 886 L N -0.870 120.379 121.223 0.043 0.000 2.362 886 L HA -0.081 4.264 4.340 0.008 0.000 0.219 886 L C 2.048 178.974 176.870 0.094 0.000 1.134 886 L CA 0.963 55.821 54.840 0.030 0.000 0.807 886 L CB -0.275 41.701 42.059 -0.139 0.000 0.927 886 L HN 0.393 nan 8.230 nan 0.000 0.447 887 E N -0.421 119.833 120.200 0.090 0.000 2.489 887 E HA 0.101 4.456 4.350 0.008 0.000 0.193 887 E C 0.688 177.302 176.600 0.024 0.000 1.057 887 E CA -0.196 56.248 56.400 0.074 0.000 0.866 887 E CB 0.322 30.068 29.700 0.077 0.000 0.916 887 E HN 0.370 nan 8.360 nan 0.000 0.500 888 L N 0.000 121.219 121.223 -0.007 0.000 2.949 888 L HA 0.000 4.345 4.340 0.008 0.000 0.249 888 L CA 0.000 54.807 54.840 -0.056 0.000 0.813 888 L CB 0.000 41.971 42.059 -0.146 0.000 0.961 888 L HN 0.000 nan 8.230 nan 0.000 0.502