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 3aeo_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 0.000 177.585 177.584 0.002 0.000 1.274 503 A CA 0.000 52.037 52.037 0.000 0.000 0.836 503 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 504 Q N 0.600 120.400 119.800 0.001 0.000 2.308 504 Q HA 0.034 4.378 4.340 0.006 0.000 0.313 504 Q C -0.129 175.876 176.000 0.009 0.000 1.075 504 Q CA 0.793 56.599 55.803 0.005 0.000 0.995 504 Q CB 0.200 28.940 28.738 0.004 0.000 1.107 504 Q HN 0.686 nan 8.270 nan 0.000 0.380 505 D N 2.557 122.965 120.400 0.014 0.000 2.372 505 D HA -0.059 4.585 4.640 0.006 0.000 0.243 505 D C 1.009 177.316 176.300 0.013 0.000 1.121 505 D CA -0.327 53.681 54.000 0.013 0.000 0.898 505 D CB 0.655 41.466 40.800 0.018 0.000 1.202 505 D HN 0.573 nan 8.370 nan 0.000 0.428 506 I N 2.574 123.144 120.570 0.001 0.000 2.151 506 I HA -0.287 3.887 4.170 0.006 0.000 0.243 506 I C 2.219 178.332 176.117 -0.005 0.000 1.080 506 I CA 2.376 63.670 61.300 -0.011 0.000 1.339 506 I CB -0.986 36.995 38.000 -0.033 0.000 1.039 506 I HN 0.789 nan 8.210 nan 0.000 0.409 507 T N -2.768 111.786 114.554 0.001 0.000 2.653 507 T HA -0.256 4.097 4.350 0.006 0.000 0.268 507 T C 1.870 176.591 174.700 0.034 0.000 1.035 507 T CA 2.429 64.535 62.100 0.009 0.000 1.154 507 T CB -1.567 67.311 68.868 0.017 0.000 0.862 507 T HN 0.405 nan 8.240 nan 0.000 0.441 508 T N 1.533 116.124 114.554 0.062 0.000 2.777 508 T HA -0.060 4.294 4.350 0.006 0.000 0.266 508 T C 2.290 177.080 174.700 0.150 0.000 1.040 508 T CA 1.698 63.879 62.100 0.135 0.000 1.141 508 T CB -0.920 68.014 68.868 0.109 0.000 0.868 508 T HN 0.542 nan 8.240 nan 0.000 0.444 509 T N 2.695 117.291 114.554 0.071 0.000 2.684 509 T HA 0.017 4.371 4.350 0.006 0.000 0.267 509 T C 1.976 176.689 174.700 0.021 0.000 1.036 509 T CA 0.954 63.082 62.100 0.047 0.000 1.148 509 T CB -0.509 68.365 68.868 0.010 0.000 0.863 509 T HN 0.253 nan 8.240 nan 0.000 0.436 510 L N 0.306 121.525 121.223 -0.006 0.000 2.131 510 L HA 0.003 4.347 4.340 0.006 0.000 0.210 510 L C 2.306 179.141 176.870 -0.059 0.000 1.092 510 L CA 0.986 55.806 54.840 -0.034 0.000 0.759 510 L CB -0.498 41.539 42.059 -0.037 0.000 0.903 510 L HN 0.261 nan 8.230 nan 0.000 0.435 511 L N -1.470 119.707 121.223 -0.076 0.000 2.418 511 L HA -0.081 4.263 4.340 0.006 0.000 0.218 511 L C 0.331 176.926 176.870 -0.458 0.000 1.125 511 L CA 0.514 55.215 54.840 -0.231 0.000 0.835 511 L CB -0.132 41.787 42.059 -0.233 0.000 0.953 511 L HN 0.304 nan 8.230 nan 0.000 0.454 512 H N -0.710 118.363 119.070 0.005 0.000 2.439 512 H HA 0.221 4.779 4.556 0.004 0.000 0.230 512 H C -2.203 173.115 175.328 -0.017 0.000 1.420 512 H CA -1.652 54.402 56.048 0.009 0.000 1.305 512 H CB 0.150 29.927 29.762 0.024 0.000 1.667 512 H HN 0.011 nan 8.280 nan 0.000 0.515 513 P HA 0.064 nan 4.420 nan 0.000 0.272 513 P C -0.089 177.197 177.300 -0.023 0.000 1.230 513 P CA -0.386 62.700 63.100 -0.022 0.000 0.788 513 P CB 1.581 33.240 31.700 -0.067 0.000 0.949 514 K N 0.413 120.792 120.400 -0.035 0.000 2.230 514 K HA 0.520 4.844 4.320 0.006 0.000 0.253 514 K C 0.630 177.195 176.600 -0.059 0.000 1.008 514 K CA 0.527 56.791 56.287 -0.038 0.000 0.910 514 K CB -0.155 32.325 32.500 -0.033 0.000 0.994 514 K HN 0.912 nan 8.250 nan 0.000 0.495 515 G N 1.090 109.860 108.800 -0.050 0.000 2.484 515 G HA2 -0.101 3.863 3.960 0.006 0.000 0.685 515 G HA3 -0.101 3.863 3.960 0.006 0.000 0.685 515 G C -1.612 173.254 174.900 -0.058 0.000 1.294 515 G CA -1.039 44.038 45.100 -0.039 0.000 0.879 515 G HN 0.542 nan 8.290 nan 0.000 0.646 516 D N 0.427 120.824 120.400 -0.006 0.000 2.304 516 D HA 0.394 5.038 4.640 0.006 0.000 0.247 516 D C 0.843 177.143 176.300 0.000 0.000 1.089 516 D CA 0.181 54.174 54.000 -0.013 0.000 0.910 516 D CB 0.617 41.436 40.800 0.033 0.000 1.199 516 D HN 0.476 nan 8.370 nan 0.000 0.426 517 H N -0.636 118.468 119.070 0.057 0.000 2.757 517 H HA 0.195 4.754 4.556 0.005 0.000 0.370 517 H C -0.156 175.156 175.328 -0.027 0.000 1.172 517 H CA -0.131 55.933 56.048 0.026 0.000 1.426 517 H CB 0.755 30.502 29.762 -0.026 0.000 1.438 517 H HN -0.033 nan 8.280 nan 0.000 0.612 518 V N 4.421 124.374 119.914 0.065 0.000 2.347 518 V HA 0.017 4.140 4.120 0.006 0.000 0.280 518 V C 0.493 176.590 176.094 0.006 0.000 1.021 518 V CA -0.441 61.859 62.300 0.000 0.000 0.847 518 V CB 0.862 32.624 31.823 -0.101 0.000 0.990 518 V HN 0.771 nan 8.190 nan 0.000 0.444 519 L N 6.011 127.251 121.223 0.028 0.000 3.781 519 L HA -0.294 4.050 4.340 0.006 0.000 0.426 519 L C 1.054 178.023 176.870 0.164 0.000 1.197 519 L CA 0.713 55.607 54.840 0.090 0.000 0.907 519 L CB -1.586 40.505 42.059 0.054 0.000 1.812 519 L HN 1.093 nan 8.230 nan 0.000 0.956 520 H N -2.693 116.399 119.070 0.037 0.000 3.395 520 H HA -0.172 4.388 4.556 0.005 0.000 0.222 520 H C 1.077 176.364 175.328 -0.070 0.000 1.099 520 H CA 1.109 57.143 56.048 -0.025 0.000 1.182 520 H CB -0.995 28.749 29.762 -0.030 0.000 1.188 520 H HN 0.496 nan 8.280 nan 0.000 0.317 521 S N -0.236 115.498 115.700 0.057 0.000 2.516 521 S HA -0.045 4.429 4.470 0.006 0.000 0.282 521 S C 1.567 176.218 174.600 0.086 0.000 1.286 521 S CA 0.139 58.371 58.200 0.053 0.000 1.066 521 S CB 0.598 63.804 63.200 0.011 0.000 0.884 521 S HN 0.537 nan 8.310 nan 0.000 0.491 522 H N 4.073 123.136 119.070 -0.012 0.000 2.276 522 H HA 0.048 4.607 4.556 0.005 0.000 0.301 522 H C 0.980 176.406 175.328 0.163 0.000 1.073 522 H CA 1.188 57.253 56.048 0.028 0.000 1.311 522 H CB -0.259 29.512 29.762 0.015 0.000 1.379 522 H HN 0.731 nan 8.280 nan 0.000 0.494 523 A N 0.609 123.464 122.820 0.057 0.000 2.401 523 A HA 0.124 4.448 4.320 0.006 0.000 0.259 523 A C -0.956 176.730 177.584 0.171 0.000 1.103 523 A CA -0.265 51.818 52.037 0.077 0.000 0.789 523 A CB -0.344 18.752 19.000 0.160 0.000 1.035 523 A HN 0.532 nan 8.150 nan 0.000 0.491 524 Y N 3.549 123.924 120.300 0.125 0.000 2.544 524 Y HA 0.309 4.862 4.550 0.005 0.000 0.330 524 Y C -1.792 174.219 175.900 0.186 0.000 1.136 524 Y CA -1.064 57.137 58.100 0.168 0.000 1.417 524 Y CB 0.370 38.924 38.460 0.155 0.000 1.229 524 Y HN 0.516 nan 8.280 nan 0.000 0.532 525 P HA 0.117 nan 4.420 nan 0.000 0.270 525 P C -0.860 176.434 177.300 -0.010 0.000 1.223 525 P CA 0.094 63.082 63.100 -0.187 0.000 0.785 525 P CB 0.618 32.019 31.700 -0.499 0.000 0.923 526 I N 1.870 122.340 120.570 -0.167 0.000 2.291 526 I HA 0.187 4.361 4.170 0.006 0.000 0.290 526 I C 0.000 176.035 176.117 -0.137 0.000 1.050 526 I CA -0.347 60.911 61.300 -0.070 0.000 1.245 526 I CB -0.120 37.729 38.000 -0.252 0.000 1.405 526 I HN 0.205 nan 8.210 nan 0.000 0.478 527 F N 4.899 124.854 119.950 0.009 0.000 2.567 527 F HA 0.140 4.670 4.527 0.006 0.000 0.352 527 F C 1.078 176.843 175.800 -0.059 0.000 1.229 527 F CA -0.355 57.630 58.000 -0.024 0.000 1.228 527 F CB 0.164 39.192 39.000 0.046 0.000 1.568 527 F HN 0.478 nan 8.300 nan 0.000 0.634 528 Q N 2.774 122.559 119.800 -0.026 0.000 2.837 528 Q HA 0.178 4.522 4.340 0.006 0.000 0.235 528 Q C -0.321 175.628 176.000 -0.084 0.000 1.348 528 Q CA 0.118 55.891 55.803 -0.051 0.000 0.990 528 Q CB 0.261 28.945 28.738 -0.089 0.000 1.570 528 Q HN 0.464 nan 8.270 nan 0.000 0.575 529 T N -0.113 114.390 114.554 -0.086 0.000 2.894 529 T HA 0.436 4.790 4.350 0.006 0.000 0.309 529 T C 0.603 175.184 174.700 -0.198 0.000 1.208 529 T CA 0.072 62.063 62.100 -0.182 0.000 1.016 529 T CB 1.185 69.851 68.868 -0.337 0.000 1.192 529 T HN 0.462 nan 8.240 nan 0.000 0.491 530 S N 2.058 117.630 115.700 -0.213 0.000 2.398 530 S HA 0.228 4.702 4.470 0.006 0.000 0.220 530 S C 1.058 175.499 174.600 -0.266 0.000 1.046 530 S CA 0.388 58.424 58.200 -0.273 0.000 0.953 530 S CB -0.230 62.876 63.200 -0.158 0.000 0.856 530 S HN 0.724 nan 8.310 nan 0.000 0.506 531 T N 0.462 114.918 114.554 -0.162 0.000 2.940 531 T HA 0.699 5.053 4.350 0.006 0.000 0.288 531 T C -1.873 172.618 174.700 -0.349 0.000 1.045 531 T CA -0.807 61.296 62.100 0.005 0.000 1.018 531 T CB 0.818 69.778 68.868 0.153 0.000 1.151 531 T HN 0.180 nan 8.240 nan 0.000 0.529 532 F N 1.170 121.073 119.950 -0.078 0.000 2.551 532 F HA 0.522 5.053 4.527 0.006 0.000 0.316 532 F C 0.666 176.261 175.800 -0.342 0.000 1.089 532 F CA -1.031 56.888 58.000 -0.136 0.000 0.915 532 F CB 1.081 40.045 39.000 -0.060 0.000 1.186 532 F HN 0.770 nan 8.300 nan 0.000 0.456 533 C N 0.736 119.982 119.300 -0.089 0.000 2.459 533 C HA 0.733 5.196 4.460 0.006 0.000 0.374 533 C C -0.376 174.547 174.990 -0.112 0.000 1.241 533 C CA -0.966 57.950 59.018 -0.170 0.000 2.352 533 C CB -0.324 27.397 27.740 -0.030 0.000 2.490 533 C HN 0.506 nan 8.230 nan 0.000 0.583 534 F N 1.164 121.194 119.950 0.133 0.000 2.425 534 F HA 0.356 4.886 4.527 0.006 0.000 0.331 534 F C 1.328 177.180 175.800 0.086 0.000 1.085 534 F CA -0.726 57.342 58.000 0.113 0.000 1.028 534 F CB 0.708 39.777 39.000 0.115 0.000 1.177 534 F HN 0.598 nan 8.300 nan 0.000 0.487 535 D N 0.014 120.590 120.400 0.293 0.000 2.234 535 D HA -0.007 4.637 4.640 0.006 0.000 0.205 535 D C 0.475 176.859 176.300 0.140 0.000 0.962 535 D CA 1.079 55.181 54.000 0.170 0.000 0.855 535 D CB 0.259 41.133 40.800 0.124 0.000 0.951 535 D HN 0.409 nan 8.370 nan 0.000 0.500 536 S N -2.608 113.181 115.700 0.148 0.000 2.595 536 S HA 0.186 4.659 4.470 0.006 0.000 0.270 536 S C 0.719 175.354 174.600 0.058 0.000 1.145 536 S CA -0.588 57.664 58.200 0.088 0.000 0.825 536 S CB 1.289 64.518 63.200 0.048 0.000 1.107 536 S HN -0.147 nan 8.310 nan 0.000 0.461 537 T N 1.490 116.065 114.554 0.036 0.000 2.665 537 T HA -0.186 4.168 4.350 0.006 0.000 0.268 537 T C 1.754 176.411 174.700 -0.071 0.000 1.035 537 T CA 2.363 64.460 62.100 -0.005 0.000 1.151 537 T CB -0.589 68.282 68.868 0.005 0.000 0.862 537 T HN 0.700 nan 8.240 nan 0.000 0.438 538 Q N 0.894 120.666 119.800 -0.048 0.000 2.050 538 Q HA -0.115 4.229 4.340 0.006 0.000 0.202 538 Q C 2.420 178.366 176.000 -0.091 0.000 0.980 538 Q CA 1.561 57.330 55.803 -0.057 0.000 0.840 538 Q CB -0.409 28.312 28.738 -0.029 0.000 0.898 538 Q HN 0.450 nan 8.270 nan 0.000 0.424 539 Q N -0.784 118.964 119.800 -0.086 0.000 2.061 539 Q HA -0.142 4.201 4.340 0.006 0.000 0.204 539 Q C 1.851 177.674 176.000 -0.295 0.000 0.984 539 Q CA 1.861 57.601 55.803 -0.105 0.000 0.846 539 Q CB -0.574 28.157 28.738 -0.012 0.000 0.902 539 Q HN 0.536 nan 8.270 nan 0.000 0.421 540 G N 0.362 108.803 108.800 -0.598 0.000 2.421 540 G HA2 -0.204 3.759 3.960 0.006 0.000 0.216 540 G HA3 -0.204 3.759 3.960 0.006 0.000 0.216 540 G C 1.547 176.149 174.900 -0.497 0.000 1.171 540 G CA 1.297 45.542 45.100 -1.425 0.000 0.775 540 G HN 0.515 nan 8.290 nan 0.000 0.543 541 A N 1.013 123.687 122.820 -0.242 0.000 1.940 541 A HA -0.086 4.237 4.320 0.006 0.000 0.219 541 A C 2.101 179.672 177.584 -0.021 0.000 1.176 541 A CA 2.241 54.236 52.037 -0.070 0.000 0.631 541 A CB -0.454 18.501 19.000 -0.075 0.000 0.814 541 A HN 0.293 nan 8.150 nan 0.000 0.446 542 D N 0.007 120.362 120.400 -0.075 0.000 2.097 542 D HA -0.100 4.544 4.640 0.006 0.000 0.195 542 D C 1.949 178.217 176.300 -0.054 0.000 0.989 542 D CA 0.967 54.935 54.000 -0.053 0.000 0.827 542 D CB -0.361 40.403 40.800 -0.060 0.000 0.966 542 D HN 0.446 nan 8.370 nan 0.000 0.456 543 L N -0.476 120.684 121.223 -0.105 0.000 2.079 543 L HA -0.161 4.183 4.340 0.006 0.000 0.210 543 L C 2.288 179.081 176.870 -0.128 0.000 1.081 543 L CA 0.832 55.593 54.840 -0.132 0.000 0.752 543 L CB -0.414 41.549 42.059 -0.161 0.000 0.896 543 L HN -0.003 nan 8.230 nan 0.000 0.433 544 F N -1.008 118.890 119.950 -0.087 0.000 2.333 544 F HA -0.180 4.351 4.527 0.006 0.000 0.300 544 F C 2.237 178.018 175.800 -0.032 0.000 1.083 544 F CA 0.852 58.830 58.000 -0.038 0.000 1.395 544 F CB -0.025 38.950 39.000 -0.041 0.000 1.056 544 F HN 0.086 nan 8.300 nan 0.000 0.529 545 M N -0.555 119.107 119.600 0.104 0.000 2.494 545 M HA 0.294 4.777 4.480 0.006 0.000 0.232 545 M C 1.459 177.762 176.300 0.006 0.000 1.137 545 M CA 0.518 55.848 55.300 0.049 0.000 1.012 545 M CB -1.031 31.584 32.600 0.025 0.000 1.567 545 M HN 0.205 nan 8.290 nan 0.000 0.486 546 G N 2.651 111.440 108.800 -0.019 0.000 2.182 546 G HA2 -0.230 3.734 3.960 0.006 0.000 0.248 546 G HA3 -0.230 3.734 3.960 0.006 0.000 0.248 546 G C 0.002 174.873 174.900 -0.049 0.000 1.042 546 G CA 0.483 45.557 45.100 -0.044 0.000 0.775 546 G HN 0.508 nan 8.290 nan 0.000 0.501 547 K N -0.942 119.428 120.400 -0.050 0.000 2.502 547 K HA 0.744 5.068 4.320 0.006 0.000 0.257 547 K C 0.789 177.356 176.600 -0.056 0.000 0.938 547 K CA -0.229 56.029 56.287 -0.049 0.000 0.819 547 K CB 1.419 33.899 32.500 -0.035 0.000 1.333 547 K HN 0.479 nan 8.250 nan 0.000 0.434 548 G N 1.555 110.324 108.800 -0.052 0.000 2.549 548 G HA2 0.085 4.049 3.960 0.006 0.000 0.219 548 G HA3 0.085 4.049 3.960 0.006 0.000 0.219 548 G C -0.470 174.383 174.900 -0.078 0.000 1.677 548 G CA 0.046 45.113 45.100 -0.054 0.000 0.929 548 G HN 0.619 nan 8.290 nan 0.000 0.549 549 E N 0.408 120.564 120.200 -0.074 0.000 2.183 549 E HA 0.578 4.931 4.350 0.006 0.000 0.271 549 E C 0.025 176.550 176.600 -0.125 0.000 0.919 549 E CA -0.118 56.218 56.400 -0.107 0.000 0.781 549 E CB 1.838 31.495 29.700 -0.072 0.000 1.140 549 E HN 0.692 nan 8.360 nan 0.000 0.402 550 G N 1.912 110.559 108.800 -0.255 0.000 2.362 550 G HA2 0.117 4.081 3.960 0.006 0.000 0.288 550 G HA3 0.117 4.081 3.960 0.006 0.000 0.288 550 G C -1.638 172.887 174.900 -0.625 0.000 1.305 550 G CA -0.973 43.961 45.100 -0.276 0.000 0.910 550 G HN 0.523 nan 8.290 nan 0.000 0.518 551 H N -1.542 117.357 119.070 -0.284 0.000 2.797 551 H HA 0.770 5.329 4.556 0.006 0.000 0.372 551 H C 0.927 176.068 175.328 -0.311 0.000 1.168 551 H CA -0.629 55.078 56.048 -0.568 0.000 1.163 551 H CB 2.220 31.127 29.762 -1.425 0.000 1.778 551 H HN 0.379 nan 8.280 nan 0.000 0.551 552 I N -0.451 120.041 120.570 -0.131 0.000 3.739 552 I HA 0.177 4.350 4.170 0.006 0.000 0.272 552 I C -0.927 175.410 176.117 0.367 0.000 1.167 552 I CA 0.039 61.415 61.300 0.127 0.000 1.386 552 I CB 0.899 38.840 38.000 -0.099 0.000 1.490 552 I HN 0.370 nan 8.210 nan 0.000 0.452 553 Y N -0.268 120.130 120.300 0.163 0.000 2.409 553 Y HA 0.219 4.773 4.550 0.006 0.000 0.321 553 Y C 0.664 176.685 175.900 0.202 0.000 1.209 553 Y CA -0.889 57.360 58.100 0.248 0.000 1.086 553 Y CB 1.538 40.085 38.460 0.144 0.000 1.320 553 Y HN -0.154 nan 8.280 nan 0.000 0.440 554 S N 3.369 118.986 115.700 -0.138 0.000 2.400 554 S HA -0.188 4.285 4.470 0.006 0.000 0.232 554 S C 1.910 176.464 174.600 -0.076 0.000 1.025 554 S CA 1.747 59.910 58.200 -0.062 0.000 0.993 554 S CB -0.186 62.956 63.200 -0.098 0.000 0.808 554 S HN 0.732 nan 8.310 nan 0.000 0.478 555 R N 0.966 121.396 120.500 -0.116 0.000 2.096 555 R HA -0.023 4.320 4.340 0.006 0.000 0.235 555 R C 1.911 178.265 176.300 0.090 0.000 1.127 555 R CA 1.158 57.294 56.100 0.061 0.000 0.968 555 R CB -0.269 30.161 30.300 0.217 0.000 0.861 555 R HN 0.377 nan 8.270 nan 0.000 0.440 556 L N -1.111 120.196 121.223 0.140 0.000 2.179 556 L HA 0.200 4.544 4.340 0.006 0.000 0.208 556 L C 0.868 177.744 176.870 0.010 0.000 1.096 556 L CA 0.605 55.486 54.840 0.067 0.000 0.779 556 L CB 0.016 42.105 42.059 0.049 0.000 0.922 556 L HN 0.390 nan 8.230 nan 0.000 0.443 557 G N 0.037 108.845 108.800 0.014 0.000 2.405 557 G HA2 0.099 4.062 3.960 0.006 0.000 0.312 557 G HA3 0.099 4.062 3.960 0.006 0.000 0.312 557 G C -1.953 172.964 174.900 0.028 0.000 1.579 557 G CA -0.591 44.517 45.100 0.013 0.000 0.933 557 G HN -0.053 nan 8.290 nan 0.000 0.628 558 N N 2.837 121.536 118.700 -0.002 0.000 2.314 558 N HA 0.488 5.232 4.740 0.006 0.000 0.294 558 N C -2.028 173.404 175.510 -0.130 0.000 1.029 558 N CA -1.915 51.108 53.050 -0.046 0.000 0.845 558 N CB 3.538 42.051 38.487 0.043 0.000 1.321 558 N HN 0.045 nan 8.380 nan 0.000 0.481 559 P HA -0.040 nan 4.420 nan 0.000 0.216 559 P C 1.051 178.338 177.300 -0.022 0.000 1.153 559 P CA 1.506 64.416 63.100 -0.316 0.000 0.848 559 P CB 0.275 31.480 31.700 -0.825 0.000 0.787 560 T N -0.675 113.996 114.554 0.196 0.000 2.746 560 T HA -0.101 4.252 4.350 0.006 0.000 0.267 560 T C 1.844 176.606 174.700 0.102 0.000 1.039 560 T CA 1.336 63.595 62.100 0.265 0.000 1.142 560 T CB -1.076 68.023 68.868 0.385 0.000 0.866 560 T HN -0.099 nan 8.240 nan 0.000 0.444 561 V N 1.638 121.603 119.914 0.085 0.000 2.358 561 V HA -0.151 3.973 4.120 0.006 0.000 0.246 561 V C 2.444 178.575 176.094 0.062 0.000 1.047 561 V CA 1.620 63.973 62.300 0.089 0.000 1.035 561 V CB -0.661 31.195 31.823 0.054 0.000 0.658 561 V HN 0.549 nan 8.190 nan 0.000 0.452 562 E N -0.259 119.936 120.200 -0.009 0.000 2.153 562 E HA -0.266 4.087 4.350 0.006 0.000 0.194 562 E C 2.277 178.815 176.600 -0.104 0.000 0.988 562 E CA 1.066 57.437 56.400 -0.049 0.000 0.811 562 E CB -0.171 29.506 29.700 -0.038 0.000 0.746 562 E HN 0.580 nan 8.360 nan 0.000 0.466 563 Q N 0.296 119.988 119.800 -0.180 0.000 2.050 563 Q HA -0.201 4.143 4.340 0.006 0.000 0.202 563 Q C 2.027 177.963 176.000 -0.107 0.000 0.980 563 Q CA 1.366 57.007 55.803 -0.270 0.000 0.840 563 Q CB -0.155 28.223 28.738 -0.600 0.000 0.898 563 Q HN 0.355 nan 8.270 nan 0.000 0.424 564 F N 1.466 121.333 119.950 -0.139 0.000 2.134 564 F HA -0.179 4.350 4.527 0.005 0.000 0.299 564 F C 1.941 177.700 175.800 -0.069 0.000 1.097 564 F CA 1.652 59.598 58.000 -0.089 0.000 1.264 564 F CB 0.035 39.002 39.000 -0.054 0.000 1.001 564 F HN 0.125 nan 8.300 nan 0.000 0.479 565 E N 0.039 120.098 120.200 -0.236 0.000 2.097 565 E HA -0.335 4.019 4.350 0.006 0.000 0.196 565 E C 2.013 178.455 176.600 -0.263 0.000 1.000 565 E CA 1.704 57.935 56.400 -0.282 0.000 0.804 565 E CB -0.295 29.337 29.700 -0.113 0.000 0.740 565 E HN 0.600 nan 8.360 nan 0.000 0.454 566 E N 0.717 120.798 120.200 -0.199 0.000 2.072 566 E HA -0.185 4.169 4.350 0.006 0.000 0.191 566 E C 2.000 178.494 176.600 -0.176 0.000 0.985 566 E CA 1.194 57.499 56.400 -0.158 0.000 0.801 566 E CB -0.035 29.585 29.700 -0.132 0.000 0.750 566 E HN 0.194 nan 8.360 nan 0.000 0.452 567 M N -0.238 119.230 119.600 -0.221 0.000 2.117 567 M HA -0.154 4.330 4.480 0.006 0.000 0.262 567 M C 2.201 178.356 176.300 -0.241 0.000 1.065 567 M CA 1.227 56.406 55.300 -0.202 0.000 1.114 567 M CB -0.066 32.429 32.600 -0.174 0.000 1.361 567 M HN 0.087 nan 8.290 nan 0.000 0.408 568 V N -0.559 119.124 119.914 -0.385 0.000 2.323 568 V HA -0.284 3.840 4.120 0.006 0.000 0.244 568 V C 2.454 178.442 176.094 -0.176 0.000 1.041 568 V CA 1.750 63.859 62.300 -0.319 0.000 1.025 568 V CB -0.627 30.937 31.823 -0.431 0.000 0.656 568 V HN 0.694 nan 8.190 nan 0.000 0.451 569 C N 1.226 120.429 119.300 -0.161 0.000 2.401 569 C HA -0.198 4.266 4.460 0.006 0.000 0.276 569 C C 3.361 178.308 174.990 -0.072 0.000 1.233 569 C CA 1.825 60.789 59.018 -0.089 0.000 1.753 569 C CB -1.139 26.552 27.740 -0.081 0.000 2.029 569 C HN 0.779 nan 8.230 nan 0.000 0.478 570 S N 0.231 115.879 115.700 -0.087 0.000 2.382 570 S HA -0.185 4.289 4.470 0.006 0.000 0.228 570 S C 1.889 176.456 174.600 -0.055 0.000 1.027 570 S CA 1.785 59.947 58.200 -0.063 0.000 0.991 570 S CB -0.837 62.325 63.200 -0.062 0.000 0.823 570 S HN 0.774 nan 8.310 nan 0.000 0.469 571 I N 1.139 121.667 120.570 -0.070 0.000 2.500 571 I HA -0.034 4.139 4.170 0.006 0.000 0.252 571 I C 2.107 178.202 176.117 -0.037 0.000 1.142 571 I CA 1.106 62.370 61.300 -0.060 0.000 1.451 571 I CB -0.083 37.867 38.000 -0.083 0.000 1.093 571 I HN 0.202 nan 8.210 nan 0.000 0.430 572 E N 1.106 121.289 120.200 -0.029 0.000 2.274 572 E HA -0.035 4.319 4.350 0.006 0.000 0.194 572 E C 1.378 177.979 176.600 0.002 0.000 0.996 572 E CA 0.863 57.266 56.400 0.005 0.000 0.840 572 E CB -0.206 29.509 29.700 0.027 0.000 0.772 572 E HN 0.634 nan 8.360 nan 0.000 0.491 573 G N 1.604 110.397 108.800 -0.011 0.000 2.272 573 G HA2 -0.240 3.724 3.960 0.006 0.000 0.280 573 G HA3 -0.240 3.724 3.960 0.006 0.000 0.280 573 G C 0.256 175.154 174.900 -0.003 0.000 1.067 573 G CA 0.399 45.494 45.100 -0.009 0.000 0.902 573 G HN 0.493 nan 8.290 nan 0.000 0.500 574 A N -0.719 122.099 122.820 -0.004 0.000 2.256 574 A HA 0.964 5.287 4.320 0.006 0.000 0.318 574 A C 1.543 179.128 177.584 0.002 0.000 1.103 574 A CA 0.483 52.523 52.037 0.005 0.000 0.860 574 A CB 0.899 19.908 19.000 0.014 0.000 1.182 574 A HN 1.689 nan 8.150 nan 0.000 0.501 575 A N -0.155 122.672 122.820 0.011 0.000 2.015 575 A HA 0.454 4.777 4.320 0.006 0.000 0.219 575 A C 1.137 178.725 177.584 0.007 0.000 1.163 575 A CA 1.669 53.712 52.037 0.010 0.000 0.646 575 A CB -0.492 18.520 19.000 0.020 0.000 0.806 575 A HN 2.265 nan 8.150 nan 0.000 0.448 576 G N -2.735 106.073 108.800 0.014 0.000 0.000 576 G HA2 0.482 4.446 3.960 0.006 0.000 0.000 576 G HA3 0.482 4.446 3.960 0.006 0.000 0.000 576 G C -1.203 173.708 174.900 0.018 0.000 0.000 576 G CA 0.072 45.176 45.100 0.006 0.000 0.000 576 G HN 0.319 nan 8.290 nan 0.000 0.000 577 S N -1.164 114.534 115.700 -0.004 0.000 2.568 577 S HA 0.907 5.381 4.470 0.006 0.000 0.293 577 S C -0.232 174.368 174.600 -0.001 0.000 1.089 577 S CA -0.098 58.107 58.200 0.007 0.000 0.945 577 S CB 1.887 65.054 63.200 -0.056 0.000 1.077 577 S HN 1.753 nan 8.310 nan 0.000 0.485 578 A N 1.234 124.079 122.820 0.041 0.000 2.374 578 A HA 0.863 5.187 4.320 0.006 0.000 0.305 578 A C -0.427 177.075 177.584 -0.138 0.000 1.053 578 A CA -0.704 51.280 52.037 -0.088 0.000 0.726 578 A CB 1.065 20.003 19.000 -0.104 0.000 1.229 578 A HN 1.037 nan 8.150 nan 0.000 0.431 579 A N 1.563 124.242 122.820 -0.233 0.000 2.303 579 A HA 0.904 5.227 4.320 0.006 0.000 0.317 579 A C -0.819 176.521 177.584 -0.407 0.000 1.149 579 A CA -0.228 51.780 52.037 -0.047 0.000 0.822 579 A CB 0.250 19.365 19.000 0.191 0.000 1.131 579 A HN 0.759 nan 8.150 nan 0.000 0.493 580 F N -0.412 119.625 119.950 0.144 0.000 2.640 580 F HA 0.534 5.065 4.527 0.006 0.000 0.324 580 F C 1.549 177.398 175.800 0.082 0.000 1.077 580 F CA -0.064 58.001 58.000 0.108 0.000 0.965 580 F CB 1.789 40.857 39.000 0.114 0.000 1.351 580 F HN 0.621 nan 8.300 nan 0.000 0.487 581 G N -0.252 108.708 108.800 0.267 0.000 2.535 581 G HA2 0.232 4.196 3.960 0.006 0.000 0.218 581 G HA3 0.232 4.196 3.960 0.006 0.000 0.218 581 G C -0.093 174.890 174.900 0.138 0.000 1.122 581 G CA 1.011 46.204 45.100 0.154 0.000 0.769 581 G HN 0.676 nan 8.290 nan 0.000 0.549 582 S N -3.832 111.974 115.700 0.177 0.000 2.627 582 S HA 0.497 4.970 4.470 0.006 0.000 0.268 582 S C 1.000 175.673 174.600 0.122 0.000 1.130 582 S CA 0.198 58.470 58.200 0.120 0.000 0.819 582 S CB 0.934 64.184 63.200 0.084 0.000 1.100 582 S HN 0.457 nan 8.310 nan 0.000 0.465 583 G N 0.717 109.570 108.800 0.087 0.000 2.440 583 G HA2 -0.133 3.830 3.960 0.006 0.000 0.218 583 G HA3 -0.133 3.830 3.960 0.006 0.000 0.218 583 G C 1.160 176.077 174.900 0.028 0.000 1.154 583 G CA 1.226 46.367 45.100 0.068 0.000 0.767 583 G HN 0.546 nan 8.290 nan 0.000 0.552 584 M N 1.211 120.836 119.600 0.041 0.000 2.149 584 M HA 0.001 4.484 4.480 0.006 0.000 0.261 584 M C 2.766 179.045 176.300 -0.036 0.000 1.064 584 M CA 1.106 56.421 55.300 0.025 0.000 1.102 584 M CB -1.672 30.965 32.600 0.061 0.000 1.369 584 M HN 0.267 nan 8.290 nan 0.000 0.408 585 G N -0.296 108.482 108.800 -0.036 0.000 2.418 585 G HA2 -0.058 3.905 3.960 0.006 0.000 0.217 585 G HA3 -0.058 3.905 3.960 0.006 0.000 0.217 585 G C 1.677 176.215 174.900 -0.603 0.000 1.158 585 G CA 1.172 46.201 45.100 -0.118 0.000 0.771 585 G HN 0.545 nan 8.290 nan 0.000 0.545 586 A N 0.739 123.161 122.820 -0.663 0.000 1.902 586 A HA 0.044 4.368 4.320 0.006 0.000 0.217 586 A C 2.405 179.760 177.584 -0.382 0.000 1.181 586 A CA 1.323 52.833 52.037 -0.880 0.000 0.623 586 A CB -0.351 18.528 19.000 -0.202 0.000 0.818 586 A HN 0.378 nan 8.150 nan 0.000 0.443 587 I N -0.611 119.869 120.570 -0.149 0.000 2.142 587 I HA -0.223 3.951 4.170 0.006 0.000 0.240 587 I C 2.759 178.847 176.117 -0.048 0.000 1.078 587 I CA 1.459 62.752 61.300 -0.011 0.000 1.343 587 I CB -0.402 37.605 38.000 0.011 0.000 1.046 587 I HN 0.221 nan 8.210 nan 0.000 0.405 588 S N 0.376 116.027 115.700 -0.082 0.000 2.374 588 S HA -0.184 4.289 4.470 0.006 0.000 0.227 588 S C 2.126 176.604 174.600 -0.203 0.000 1.037 588 S CA 1.922 60.092 58.200 -0.051 0.000 1.024 588 S CB -0.204 63.006 63.200 0.017 0.000 0.861 588 S HN 0.403 nan 8.310 nan 0.000 0.456 589 S N 0.892 116.425 115.700 -0.278 0.000 2.489 589 S HA 0.076 4.550 4.470 0.006 0.000 0.228 589 S C 1.775 176.193 174.600 -0.304 0.000 0.995 589 S CA 0.407 58.372 58.200 -0.391 0.000 0.934 589 S CB -0.029 63.128 63.200 -0.071 0.000 0.771 589 S HN 0.395 nan 8.310 nan 0.000 0.522 590 S N 0.886 116.513 115.700 -0.121 0.000 2.548 590 S HA 0.026 4.499 4.470 0.006 0.000 0.215 590 S C 1.959 176.689 174.600 0.217 0.000 0.976 590 S CA 0.869 59.140 58.200 0.118 0.000 0.908 590 S CB 0.086 63.379 63.200 0.154 0.000 0.781 590 S HN 0.830 nan 8.310 nan 0.000 0.519 591 T N -0.514 114.076 114.554 0.059 0.000 3.114 591 T HA 0.293 4.647 4.350 0.006 0.000 0.240 591 T C 1.543 176.240 174.700 -0.005 0.000 0.983 591 T CA -0.121 62.033 62.100 0.090 0.000 1.151 591 T CB -0.581 68.318 68.868 0.052 0.000 0.974 591 T HN 0.197 nan 8.240 nan 0.000 0.442 592 L N 1.481 122.594 121.223 -0.184 0.000 2.478 592 L HA 0.337 4.681 4.340 0.006 0.000 0.223 592 L C 2.992 179.603 176.870 -0.431 0.000 1.140 592 L CA 0.576 55.285 54.840 -0.219 0.000 0.842 592 L CB -0.473 41.504 42.059 -0.137 0.000 0.953 592 L HN 0.426 nan 8.230 nan 0.000 0.452 593 A N -0.373 122.010 122.820 -0.728 0.000 2.067 593 A HA -0.103 4.220 4.320 0.006 0.000 0.219 593 A C 1.749 178.947 177.584 -0.643 0.000 1.158 593 A CA 1.455 53.061 52.037 -0.719 0.000 0.661 593 A CB -0.329 18.150 19.000 -0.867 0.000 0.801 593 A HN 0.415 nan 8.150 nan 0.000 0.452 594 F N -1.385 118.532 119.950 -0.056 0.000 2.577 594 F HA 0.347 4.878 4.527 0.006 0.000 0.276 594 F C 0.543 176.337 175.800 -0.009 0.000 1.032 594 F CA -0.480 57.514 58.000 -0.010 0.000 1.297 594 F CB 0.010 39.003 39.000 -0.012 0.000 1.061 594 F HN -0.133 nan 8.300 nan 0.000 0.680 595 L N 2.695 124.004 121.223 0.144 0.000 2.380 595 L HA 0.264 4.608 4.340 0.006 0.000 0.273 595 L C -0.075 176.835 176.870 0.066 0.000 1.138 595 L CA -0.055 54.831 54.840 0.077 0.000 0.832 595 L CB 0.642 42.720 42.059 0.031 0.000 1.124 595 L HN 0.249 nan 8.230 nan 0.000 0.454 596 Q N 2.585 122.423 119.800 0.063 0.000 2.544 596 Q HA 0.376 4.720 4.340 0.006 0.000 0.291 596 Q C -0.993 175.045 176.000 0.064 0.000 1.068 596 Q CA -1.194 54.647 55.803 0.063 0.000 0.785 596 Q CB 1.824 30.595 28.738 0.055 0.000 1.481 596 Q HN 0.399 nan 8.270 nan 0.000 0.430 597 K N -0.273 120.169 120.400 0.070 0.000 2.504 597 K HA 0.077 4.401 4.320 0.006 0.000 0.278 597 K C 0.605 177.231 176.600 0.045 0.000 1.025 597 K CA 1.813 58.140 56.287 0.066 0.000 1.093 597 K CB -0.573 31.966 32.500 0.066 0.000 0.873 597 K HN 0.934 nan 8.250 nan 0.000 0.483 598 G N 3.103 111.925 108.800 0.036 0.000 2.213 598 G HA2 -0.202 3.762 3.960 0.006 0.000 0.236 598 G HA3 -0.202 3.762 3.960 0.006 0.000 0.236 598 G C -0.312 174.601 174.900 0.022 0.000 0.991 598 G CA 0.208 45.321 45.100 0.023 0.000 0.629 598 G HN 0.729 nan 8.290 nan 0.000 0.517 599 D N 0.118 120.534 120.400 0.028 0.000 2.358 599 D HA 0.563 5.206 4.640 0.006 0.000 0.244 599 D C 0.191 176.514 176.300 0.038 0.000 1.163 599 D CA 0.217 54.230 54.000 0.021 0.000 0.945 599 D CB 1.049 41.855 40.800 0.011 0.000 1.152 599 D HN 0.414 nan 8.370 nan 0.000 0.451 600 H N -0.139 118.858 119.070 -0.121 0.000 2.600 600 H HA 0.545 5.105 4.556 0.006 0.000 0.357 600 H C -1.710 173.488 175.328 -0.218 0.000 1.106 600 H CA -0.935 55.014 56.048 -0.165 0.000 1.193 600 H CB 0.996 30.644 29.762 -0.190 0.000 1.594 600 H HN 0.160 nan 8.280 nan 0.000 0.526 601 L N 5.765 126.590 121.223 -0.663 0.000 2.362 601 L HA 0.542 4.886 4.340 0.006 0.000 0.275 601 L C -1.545 174.890 176.870 -0.726 0.000 0.998 601 L CA -0.444 54.027 54.840 -0.615 0.000 0.820 601 L CB 1.157 42.930 42.059 -0.476 0.000 1.270 601 L HN 0.729 nan 8.230 nan 0.000 0.415 602 I N 5.153 125.392 120.570 -0.553 0.000 2.321 602 I HA 0.701 4.875 4.170 0.006 0.000 0.291 602 I C -0.049 175.989 176.117 -0.132 0.000 0.998 602 I CA -0.316 60.791 61.300 -0.322 0.000 1.227 602 I CB 1.513 39.364 38.000 -0.249 0.000 1.368 602 I HN 0.848 nan 8.210 nan 0.000 0.466 603 A N 4.756 127.551 122.820 -0.042 0.000 2.401 603 A HA 0.800 5.124 4.320 0.006 0.000 0.310 603 A C 0.117 177.792 177.584 0.151 0.000 1.075 603 A CA -0.628 51.486 52.037 0.129 0.000 0.746 603 A CB 1.250 20.375 19.000 0.208 0.000 1.277 603 A HN 0.749 nan 8.150 nan 0.000 0.425 604 G N 0.438 109.356 108.800 0.196 0.000 2.484 604 G HA2 0.294 4.258 3.960 0.006 0.000 0.235 604 G HA3 0.294 4.258 3.960 0.006 0.000 0.235 604 G C 0.392 175.371 174.900 0.131 0.000 1.282 604 G CA 0.565 45.748 45.100 0.139 0.000 0.857 604 G HN 0.867 nan 8.290 nan 0.000 0.571 605 D N -0.585 119.871 120.400 0.092 0.000 2.317 605 D HA -0.033 4.611 4.640 0.006 0.000 0.211 605 D C 0.883 177.228 176.300 0.073 0.000 0.966 605 D CA 0.622 54.669 54.000 0.077 0.000 0.876 605 D CB -0.079 40.755 40.800 0.056 0.000 0.927 605 D HN 0.188 nan 8.370 nan 0.000 0.519 606 T N 0.941 115.540 114.554 0.075 0.000 2.821 606 T HA 0.598 4.952 4.350 0.006 0.000 0.307 606 T C -0.114 174.638 174.700 0.086 0.000 1.034 606 T CA -0.652 61.488 62.100 0.066 0.000 0.953 606 T CB 1.066 69.958 68.868 0.040 0.000 0.968 606 T HN 0.029 nan 8.240 nan 0.000 0.462 607 L N 1.743 123.033 121.223 0.112 0.000 2.359 607 L HA 0.537 4.880 4.340 0.006 0.000 0.256 607 L C -0.561 176.411 176.870 0.170 0.000 1.026 607 L CA -1.710 53.201 54.840 0.118 0.000 0.828 607 L CB 1.436 43.543 42.059 0.080 0.000 1.406 607 L HN 0.502 nan 8.230 nan 0.000 0.413 608 Y N 0.957 121.266 120.300 0.014 0.000 2.904 608 Y HA -0.036 4.518 4.550 0.007 0.000 0.336 608 Y C 1.277 177.036 175.900 -0.235 0.000 1.263 608 Y CA 0.686 58.744 58.100 -0.070 0.000 1.547 608 Y CB 1.052 39.475 38.460 -0.061 0.000 1.272 608 Y HN 0.702 nan 8.280 nan 0.000 0.596 609 G N 3.548 111.641 108.800 -1.179 0.000 2.505 609 G HA2 -0.322 3.641 3.960 0.006 0.000 0.220 609 G HA3 -0.322 3.641 3.960 0.006 0.000 0.220 609 G C 1.532 175.941 174.900 -0.818 0.000 1.145 609 G CA 1.186 45.693 45.100 -0.989 0.000 0.761 609 G HN 0.808 nan 8.290 nan 0.000 0.571 610 C N 0.437 119.010 119.300 -1.212 0.000 2.446 610 C HA 0.050 4.513 4.460 0.006 0.000 0.279 610 C C 3.205 177.979 174.990 -0.359 0.000 1.366 610 C CA 1.334 60.011 59.018 -0.570 0.000 1.763 610 C CB -0.967 26.587 27.740 -0.310 0.000 1.929 610 C HN 0.469 nan 8.230 nan 0.000 0.509 611 T N 1.076 115.392 114.554 -0.396 0.000 2.708 611 T HA -0.145 4.209 4.350 0.006 0.000 0.266 611 T C 1.898 176.227 174.700 -0.618 0.000 1.037 611 T CA 1.601 63.383 62.100 -0.530 0.000 1.146 611 T CB -0.366 68.231 68.868 -0.452 0.000 0.865 611 T HN 0.357 nan 8.240 nan 0.000 0.435 612 V N 1.512 121.194 119.914 -0.386 0.000 2.282 612 V HA -0.220 3.903 4.120 0.006 0.000 0.249 612 V C 2.741 178.745 176.094 -0.150 0.000 1.057 612 V CA 2.158 64.330 62.300 -0.213 0.000 1.032 612 V CB -0.957 30.775 31.823 -0.151 0.000 0.645 612 V HN 0.535 nan 8.190 nan 0.000 0.447 613 S N -0.425 115.169 115.700 -0.178 0.000 2.356 613 S HA -0.200 4.274 4.470 0.006 0.000 0.223 613 S C 1.950 176.566 174.600 0.027 0.000 1.032 613 S CA 1.963 60.106 58.200 -0.094 0.000 1.005 613 S CB -0.383 62.756 63.200 -0.102 0.000 0.867 613 S HN 0.423 nan 8.310 nan 0.000 0.449 614 L N 1.048 122.297 121.223 0.043 0.000 1.990 614 L HA 0.004 4.348 4.340 0.006 0.000 0.213 614 L C 2.058 179.104 176.870 0.294 0.000 1.072 614 L CA 2.073 57.045 54.840 0.219 0.000 0.755 614 L CB -0.943 41.135 42.059 0.033 0.000 0.889 614 L HN 0.518 nan 8.230 nan 0.000 0.432 615 F N -1.870 118.067 119.950 -0.022 0.000 2.407 615 F HA -0.141 4.389 4.527 0.006 0.000 0.299 615 F C 2.066 177.828 175.800 -0.063 0.000 1.097 615 F CA 0.762 58.726 58.000 -0.059 0.000 1.422 615 F CB -0.152 38.786 39.000 -0.102 0.000 1.067 615 F HN 0.152 nan 8.300 nan 0.000 0.539 616 T N -2.612 112.010 114.554 0.114 0.000 3.038 616 T HA -0.051 4.303 4.350 0.006 0.000 0.244 616 T C 1.296 175.956 174.700 -0.066 0.000 1.016 616 T CA 0.569 62.678 62.100 0.015 0.000 1.098 616 T CB 0.040 68.909 68.868 0.001 0.000 0.954 616 T HN 0.264 nan 8.240 nan 0.000 0.469 617 H N -1.174 117.757 119.070 -0.231 0.000 2.379 617 H HA 0.179 4.738 4.556 0.006 0.000 0.308 617 H C 1.658 176.661 175.328 -0.542 0.000 1.047 617 H CA 0.993 56.755 56.048 -0.476 0.000 1.371 617 H CB 0.054 29.366 29.762 -0.750 0.000 1.449 617 H HN 0.317 nan 8.280 nan 0.000 0.564 618 W N 0.692 121.907 121.300 -0.141 0.000 2.452 618 W HA 0.024 4.688 4.660 0.006 0.000 0.313 618 W C 2.170 178.329 176.519 -0.600 0.000 1.176 618 W CA 0.388 57.494 57.345 -0.399 0.000 1.350 618 W CB -0.312 29.062 29.460 -0.144 0.000 1.148 618 W HN 0.099 nan 8.180 nan 0.000 0.498 619 L N 0.274 121.486 121.223 -0.018 0.000 2.043 619 L HA -0.200 4.144 4.340 0.006 0.000 0.212 619 L C -0.516 176.299 176.870 -0.092 0.000 1.075 619 L CA 1.578 56.422 54.840 0.006 0.000 0.752 619 L CB -2.501 39.585 42.059 0.045 0.000 0.891 619 L HN -0.034 nan 8.230 nan 0.000 0.432 620 P HA -0.107 nan 4.420 nan 0.000 0.221 620 P C 1.446 178.642 177.300 -0.173 0.000 1.150 620 P CA 1.166 64.185 63.100 -0.135 0.000 0.800 620 P CB -0.058 31.555 31.700 -0.146 0.000 0.787 621 R N -1.226 119.074 120.500 -0.334 0.000 2.148 621 R HA 0.015 4.359 4.340 0.006 0.000 0.227 621 R C 1.482 177.728 176.300 -0.089 0.000 1.103 621 R CA 1.007 56.922 56.100 -0.308 0.000 0.983 621 R CB -0.579 29.430 30.300 -0.485 0.000 0.874 621 R HN 0.296 nan 8.270 nan 0.000 0.451 622 F N -0.384 119.598 119.950 0.054 0.000 2.692 622 F HA 0.247 4.778 4.527 0.006 0.000 0.303 622 F C 1.352 177.170 175.800 0.030 0.000 1.114 622 F CA -0.073 57.959 58.000 0.054 0.000 1.361 622 F CB 0.724 39.770 39.000 0.077 0.000 1.063 622 F HN 0.152 nan 8.300 nan 0.000 0.550 623 G N 1.567 110.447 108.800 0.134 0.000 2.143 623 G HA2 -0.312 3.651 3.960 0.006 0.000 0.249 623 G HA3 -0.312 3.651 3.960 0.006 0.000 0.249 623 G C -0.008 174.928 174.900 0.061 0.000 0.981 623 G CA -0.335 44.811 45.100 0.077 0.000 0.665 623 G HN 0.353 nan 8.290 nan 0.000 0.528 624 I N 1.351 121.958 120.570 0.062 0.000 2.331 624 I HA 0.333 4.507 4.170 0.006 0.000 0.292 624 I C 0.437 176.555 176.117 0.002 0.000 0.998 624 I CA -0.640 60.679 61.300 0.033 0.000 1.267 624 I CB 1.063 39.084 38.000 0.036 0.000 1.386 624 I HN 0.149 nan 8.210 nan 0.000 0.476 625 E N 5.668 125.882 120.200 0.023 0.000 2.289 625 E HA 0.436 4.789 4.350 0.006 0.000 0.278 625 E C -1.063 175.569 176.600 0.052 0.000 1.032 625 E CA -0.527 55.907 56.400 0.057 0.000 0.854 625 E CB 1.693 31.455 29.700 0.103 0.000 1.046 625 E HN 0.253 nan 8.360 nan 0.000 0.409 626 V N 3.483 123.402 119.914 0.008 0.000 2.531 626 V HA 0.217 4.341 4.120 0.006 0.000 0.301 626 V C -0.746 175.344 176.094 -0.008 0.000 1.034 626 V CA -0.901 61.351 62.300 -0.081 0.000 0.865 626 V CB 1.931 33.687 31.823 -0.111 0.000 0.995 626 V HN 0.680 nan 8.190 nan 0.000 0.424 627 D N 4.607 124.989 120.400 -0.029 0.000 2.408 627 D HA 0.448 5.091 4.640 0.006 0.000 0.243 627 D C -0.555 175.748 176.300 0.005 0.000 1.075 627 D CA -0.253 53.765 54.000 0.031 0.000 0.832 627 D CB 2.550 43.421 40.800 0.119 0.000 1.162 627 D HN 0.340 nan 8.370 nan 0.000 0.515 628 L N 4.469 125.713 121.223 0.035 0.000 2.261 628 L HA 0.445 4.788 4.340 0.006 0.000 0.289 628 L C 0.387 177.289 176.870 0.053 0.000 1.059 628 L CA -0.489 54.385 54.840 0.057 0.000 0.816 628 L CB 0.142 42.242 42.059 0.069 0.000 1.191 628 L HN 0.278 nan 8.230 nan 0.000 0.431 629 I N -1.049 119.556 120.570 0.057 0.000 3.002 629 I HA 0.486 4.660 4.170 0.006 0.000 0.310 629 I C -0.426 175.726 176.117 0.059 0.000 1.087 629 I CA -1.070 60.263 61.300 0.056 0.000 1.017 629 I CB 1.990 40.026 38.000 0.060 0.000 1.226 629 I HN 0.273 nan 8.210 nan 0.000 0.443 630 D N 2.296 122.726 120.400 0.051 0.000 2.348 630 D HA 0.105 4.749 4.640 0.006 0.000 0.259 630 D C 1.051 177.382 176.300 0.051 0.000 1.296 630 D CA 0.051 54.079 54.000 0.046 0.000 0.931 630 D CB 0.746 41.567 40.800 0.034 0.000 1.067 630 D HN 0.734 nan 8.370 nan 0.000 0.503 631 T N -0.334 114.253 114.554 0.056 0.000 3.169 631 T HA -0.053 4.301 4.350 0.006 0.000 0.250 631 T C 1.612 176.340 174.700 0.047 0.000 1.111 631 T CA 0.332 62.467 62.100 0.058 0.000 1.010 631 T CB -0.251 68.656 68.868 0.064 0.000 0.984 631 T HN 0.261 nan 8.240 nan 0.000 0.537 632 S N 0.306 116.029 115.700 0.039 0.000 2.562 632 S HA 0.047 4.521 4.470 0.006 0.000 0.221 632 S C 0.343 174.956 174.600 0.022 0.000 0.975 632 S CA -0.184 58.033 58.200 0.029 0.000 0.918 632 S CB -0.213 62.998 63.200 0.019 0.000 0.772 632 S HN 0.462 nan 8.310 nan 0.000 0.531 633 D N 1.034 121.450 120.400 0.027 0.000 2.462 633 D HA 0.342 4.986 4.640 0.006 0.000 0.245 633 D C 1.027 177.348 176.300 0.034 0.000 1.122 633 D CA -0.645 53.369 54.000 0.024 0.000 0.864 633 D CB 1.767 42.579 40.800 0.020 0.000 1.098 633 D HN -0.034 nan 8.370 nan 0.000 0.541 634 V N 3.519 123.450 119.914 0.028 0.000 2.594 634 V HA -0.150 3.974 4.120 0.006 0.000 0.253 634 V C 2.056 178.171 176.094 0.034 0.000 1.069 634 V CA 1.196 63.515 62.300 0.032 0.000 1.082 634 V CB -0.397 31.436 31.823 0.016 0.000 0.680 634 V HN 0.517 nan 8.190 nan 0.000 0.469 635 E N 0.703 120.919 120.200 0.025 0.000 2.150 635 E HA -0.153 4.201 4.350 0.006 0.000 0.193 635 E C 2.163 178.791 176.600 0.046 0.000 0.985 635 E CA 0.846 57.261 56.400 0.026 0.000 0.814 635 E CB -0.225 29.485 29.700 0.015 0.000 0.752 635 E HN 0.612 nan 8.360 nan 0.000 0.466 636 K N 0.619 121.049 120.400 0.051 0.000 2.147 636 K HA -0.063 4.261 4.320 0.006 0.000 0.205 636 K C 2.207 178.866 176.600 0.099 0.000 1.049 636 K CA 0.812 57.137 56.287 0.065 0.000 0.936 636 K CB 0.007 32.539 32.500 0.054 0.000 0.722 636 K HN -0.049 nan 8.250 nan 0.000 0.446 637 V N 1.773 121.755 119.914 0.113 0.000 2.307 637 V HA -0.250 3.874 4.120 0.006 0.000 0.245 637 V C 2.058 178.312 176.094 0.266 0.000 1.045 637 V CA 1.674 64.084 62.300 0.183 0.000 1.024 637 V CB -0.352 31.576 31.823 0.176 0.000 0.651 637 V HN 0.285 nan 8.190 nan 0.000 0.449 638 K N 0.330 120.824 120.400 0.157 0.000 2.063 638 K HA -0.160 4.163 4.320 0.006 0.000 0.208 638 K C 2.233 178.935 176.600 0.169 0.000 1.048 638 K CA 1.592 57.945 56.287 0.110 0.000 0.928 638 K CB -0.405 32.096 32.500 0.002 0.000 0.713 638 K HN 0.483 nan 8.250 nan 0.000 0.442 639 A N 1.070 123.969 122.820 0.132 0.000 2.014 639 A HA 0.008 4.331 4.320 0.006 0.000 0.218 639 A C 2.183 179.853 177.584 0.143 0.000 1.163 639 A CA 1.466 53.572 52.037 0.115 0.000 0.652 639 A CB -0.323 18.721 19.000 0.074 0.000 0.808 639 A HN 0.318 nan 8.150 nan 0.000 0.449 640 A N -1.874 121.053 122.820 0.179 0.000 2.169 640 A HA 0.087 4.411 4.320 0.006 0.000 0.212 640 A C 0.898 178.619 177.584 0.228 0.000 1.153 640 A CA -0.375 51.765 52.037 0.173 0.000 0.756 640 A CB -0.385 18.707 19.000 0.153 0.000 0.813 640 A HN 0.673 nan 8.150 nan 0.000 0.471 641 W N 1.633 122.981 121.300 0.080 0.000 2.170 641 W HA 0.232 4.895 4.660 0.006 0.000 0.342 641 W C -0.256 176.295 176.519 0.054 0.000 1.294 641 W CA 0.775 58.173 57.345 0.090 0.000 1.246 641 W CB 0.405 29.896 29.460 0.051 0.000 1.156 641 W HN 0.109 nan 8.180 nan 0.000 0.572 642 K N 3.982 124.353 120.400 -0.048 0.000 2.433 642 K HA 0.246 4.569 4.320 0.006 0.000 0.252 642 K C -1.860 174.767 176.600 0.046 0.000 1.015 642 K CA -1.590 54.679 56.287 -0.031 0.000 0.860 642 K CB 1.888 34.227 32.500 -0.269 0.000 1.359 642 K HN 0.014 nan 8.250 nan 0.000 0.452 643 P HA -0.136 nan 4.420 nan 0.000 0.222 643 P C 0.334 177.661 177.300 0.045 0.000 1.147 643 P CA 1.240 64.387 63.100 0.079 0.000 0.790 643 P CB 0.143 31.868 31.700 0.042 0.000 0.780 644 N N -2.565 116.126 118.700 -0.014 0.000 2.230 644 N HA 0.015 4.758 4.740 0.006 0.000 0.202 644 N C -0.332 175.159 175.510 -0.032 0.000 1.119 644 N CA 0.209 53.253 53.050 -0.011 0.000 0.851 644 N CB -1.044 37.434 38.487 -0.013 0.000 0.990 644 N HN -0.135 nan 8.380 nan 0.000 0.497 645 T N 1.806 116.283 114.554 -0.129 0.000 2.793 645 T HA 0.085 4.438 4.350 0.006 0.000 0.289 645 T C 0.940 175.486 174.700 -0.257 0.000 0.956 645 T CA 0.112 62.005 62.100 -0.345 0.000 1.177 645 T CB 1.015 69.218 68.868 -1.108 0.000 0.897 645 T HN 0.099 nan 8.240 nan 0.000 0.533 646 K N 2.319 122.596 120.400 -0.205 0.000 2.380 646 K HA 0.327 4.650 4.320 0.006 0.000 0.198 646 K C 0.235 176.765 176.600 -0.116 0.000 1.070 646 K CA 0.146 56.373 56.287 -0.100 0.000 1.040 646 K CB 0.742 33.216 32.500 -0.043 0.000 0.903 646 K HN 0.584 nan 8.250 nan 0.000 0.549 647 M N 0.667 120.144 119.600 -0.205 0.000 2.465 647 M HA 0.269 4.753 4.480 0.006 0.000 0.284 647 M C -1.872 174.314 176.300 -0.189 0.000 1.212 647 M CA -0.657 54.551 55.300 -0.153 0.000 0.910 647 M CB 2.368 34.894 32.600 -0.124 0.000 1.725 647 M HN -0.305 nan 8.290 nan 0.000 0.477 648 V N 3.641 123.516 119.914 -0.066 0.000 2.495 648 V HA 0.457 4.580 4.120 0.006 0.000 0.298 648 V C -1.570 174.559 176.094 0.059 0.000 1.031 648 V CA -0.593 61.696 62.300 -0.017 0.000 0.871 648 V CB 1.689 33.551 31.823 0.066 0.000 0.988 648 V HN 0.772 nan 8.190 nan 0.000 0.432 649 Y N 5.672 125.949 120.300 -0.039 0.000 2.328 649 Y HA 0.756 5.310 4.550 0.006 0.000 0.336 649 Y C -0.831 175.118 175.900 0.081 0.000 0.960 649 Y CA -0.663 57.465 58.100 0.045 0.000 1.134 649 Y CB 1.324 39.854 38.460 0.117 0.000 1.166 649 Y HN 0.533 nan 8.280 nan 0.000 0.464 650 L N 5.678 126.709 121.223 -0.320 0.000 2.362 650 L HA 0.565 4.909 4.340 0.006 0.000 0.271 650 L C -0.904 175.790 176.870 -0.293 0.000 1.002 650 L CA -0.904 53.831 54.840 -0.174 0.000 0.818 650 L CB 2.380 44.381 42.059 -0.096 0.000 1.298 650 L HN 0.576 nan 8.230 nan 0.000 0.420 651 E N 1.363 121.502 120.200 -0.102 0.000 2.210 651 E HA 0.559 4.913 4.350 0.006 0.000 0.266 651 E C -1.267 175.309 176.600 -0.040 0.000 0.883 651 E CA -0.376 55.973 56.400 -0.085 0.000 0.761 651 E CB 2.396 32.069 29.700 -0.044 0.000 1.156 651 E HN 0.402 nan 8.360 nan 0.000 0.412 652 S N 3.555 119.242 115.700 -0.021 0.000 2.626 652 S HA 0.397 4.870 4.470 0.006 0.000 0.275 652 S C -2.842 171.808 174.600 0.083 0.000 1.175 652 S CA -1.361 56.859 58.200 0.033 0.000 0.982 652 S CB 1.018 64.243 63.200 0.041 0.000 1.093 652 S HN 0.163 nan 8.310 nan 0.000 0.472 653 P HA 0.340 nan 4.420 nan 0.000 0.269 653 P C -0.715 176.573 177.300 -0.020 0.000 1.209 653 P CA -0.250 62.921 63.100 0.119 0.000 0.776 653 P CB 0.440 32.251 31.700 0.185 0.000 0.876 654 A N 2.505 125.304 122.820 -0.035 0.000 2.386 654 A HA 0.210 4.533 4.320 0.006 0.000 0.248 654 A C 0.447 177.811 177.584 -0.366 0.000 1.082 654 A CA -0.170 51.777 52.037 -0.149 0.000 0.789 654 A CB -0.291 18.692 19.000 -0.027 0.000 1.025 654 A HN 0.561 nan 8.150 nan 0.000 0.490 655 N N 1.786 120.188 118.700 -0.496 0.000 2.414 655 N HA 0.371 5.115 4.740 0.006 0.000 0.256 655 N C -2.169 173.295 175.510 -0.076 0.000 1.029 655 N CA -2.028 50.742 53.050 -0.466 0.000 0.948 655 N CB 1.460 39.681 38.487 -0.442 0.000 1.102 655 N HN 0.307 nan 8.380 nan 0.000 0.496 656 P HA 0.130 nan 4.420 nan 0.000 0.289 656 P C 0.695 178.038 177.300 0.071 0.000 1.303 656 P CA 0.245 63.357 63.100 0.020 0.000 0.946 656 P CB 0.278 31.949 31.700 -0.048 0.000 1.454 657 T N -3.711 110.858 114.554 0.024 0.000 3.072 657 T HA -0.048 4.305 4.350 0.006 0.000 0.266 657 T C 1.056 175.859 174.700 0.172 0.000 1.127 657 T CA 0.631 62.790 62.100 0.099 0.000 1.107 657 T CB -1.624 67.299 68.868 0.091 0.000 0.910 657 T HN 0.071 nan 8.240 nan 0.000 0.513 658 C N 1.011 120.394 119.300 0.140 0.000 4.417 658 C HA -0.121 4.342 4.460 0.006 0.000 0.284 658 C C 0.611 175.775 174.990 0.289 0.000 1.379 658 C CA 0.237 59.342 59.018 0.146 0.000 1.918 658 C CB -2.574 25.150 27.740 -0.026 0.000 1.280 658 C HN 0.825 nan 8.230 nan 0.000 0.783 659 K N 0.816 121.376 120.400 0.267 0.000 2.412 659 K HA 0.371 4.695 4.320 0.006 0.000 0.281 659 K C 0.140 176.858 176.600 0.197 0.000 1.027 659 K CA 0.069 56.516 56.287 0.266 0.000 0.989 659 K CB 0.562 33.144 32.500 0.136 0.000 0.935 659 K HN 0.304 nan 8.250 nan 0.000 0.475 660 V N 3.561 123.603 119.914 0.213 0.000 2.567 660 V HA 0.206 4.329 4.120 0.006 0.000 0.289 660 V C -0.237 175.912 176.094 0.092 0.000 1.049 660 V CA -0.472 61.927 62.300 0.165 0.000 0.969 660 V CB 1.654 33.603 31.823 0.210 0.000 0.995 660 V HN 0.857 nan 8.190 nan 0.000 0.471 661 S N 1.849 117.592 115.700 0.072 0.000 2.568 661 S HA 0.343 4.817 4.470 0.006 0.000 0.302 661 S C -0.496 174.129 174.600 0.042 0.000 1.082 661 S CA -0.627 57.602 58.200 0.049 0.000 1.009 661 S CB 1.642 64.867 63.200 0.041 0.000 1.069 661 S HN 0.829 nan 8.310 nan 0.000 0.500 662 D N 1.509 121.929 120.400 0.033 0.000 2.508 662 D HA 0.211 4.855 4.640 0.006 0.000 0.224 662 D C 0.931 177.243 176.300 0.021 0.000 1.171 662 D CA -0.229 53.786 54.000 0.025 0.000 1.006 662 D CB -0.438 40.373 40.800 0.018 0.000 1.073 662 D HN 0.456 nan 8.370 nan 0.000 0.513 663 I N 1.960 122.541 120.570 0.018 0.000 2.208 663 I HA -0.257 3.917 4.170 0.006 0.000 0.245 663 I C 2.477 178.599 176.117 0.007 0.000 1.097 663 I CA 0.820 62.127 61.300 0.011 0.000 1.363 663 I CB -0.021 37.981 38.000 0.005 0.000 1.051 663 I HN 0.291 nan 8.210 nan 0.000 0.413 664 K N 0.874 121.276 120.400 0.003 0.000 2.002 664 K HA -0.149 4.175 4.320 0.006 0.000 0.209 664 K C 2.180 178.777 176.600 -0.005 0.000 1.048 664 K CA 1.640 57.924 56.287 -0.005 0.000 0.930 664 K CB -0.472 32.023 32.500 -0.008 0.000 0.714 664 K HN 0.415 nan 8.250 nan 0.000 0.438 665 G N 1.305 110.104 108.800 -0.002 0.000 2.440 665 G HA2 -0.243 3.721 3.960 0.006 0.000 0.218 665 G HA3 -0.243 3.721 3.960 0.006 0.000 0.218 665 G C 1.496 176.396 174.900 0.001 0.000 1.154 665 G CA 0.847 45.945 45.100 -0.004 0.000 0.767 665 G HN 0.229 nan 8.290 nan 0.000 0.552 666 I N 1.267 121.846 120.570 0.016 0.000 2.315 666 I HA -0.115 4.059 4.170 0.006 0.000 0.248 666 I C 3.238 179.379 176.117 0.040 0.000 1.117 666 I CA 0.764 62.086 61.300 0.036 0.000 1.404 666 I CB -0.130 37.904 38.000 0.055 0.000 1.071 666 I HN 0.245 nan 8.210 nan 0.000 0.419 667 A N 0.391 123.228 122.820 0.028 0.000 1.933 667 A HA -0.148 4.176 4.320 0.006 0.000 0.218 667 A C 2.452 180.058 177.584 0.037 0.000 1.175 667 A CA 1.526 53.583 52.037 0.033 0.000 0.628 667 A CB -0.892 18.116 19.000 0.013 0.000 0.814 667 A HN 0.226 nan 8.150 nan 0.000 0.444 668 V N -0.314 119.605 119.914 0.007 0.000 2.287 668 V HA -0.260 3.863 4.120 0.006 0.000 0.248 668 V C 2.613 178.708 176.094 0.001 0.000 1.053 668 V CA 2.142 64.444 62.300 0.003 0.000 1.027 668 V CB -0.712 31.096 31.823 -0.024 0.000 0.646 668 V HN 0.391 nan 8.190 nan 0.000 0.447 669 V N -1.091 118.792 119.914 -0.051 0.000 2.287 669 V HA -0.337 3.787 4.120 0.006 0.000 0.248 669 V C 2.516 178.506 176.094 -0.172 0.000 1.053 669 V CA 2.379 64.578 62.300 -0.168 0.000 1.027 669 V CB -0.832 30.866 31.823 -0.209 0.000 0.646 669 V HN 0.663 nan 8.190 nan 0.000 0.447 670 C N -0.674 118.626 119.300 0.001 0.000 2.429 670 C HA -0.183 4.281 4.460 0.006 0.000 0.277 670 C C 2.754 177.796 174.990 0.086 0.000 1.262 670 C CA 1.476 60.567 59.018 0.122 0.000 1.733 670 C CB -1.211 26.625 27.740 0.160 0.000 2.010 670 C HN 0.786 nan 8.230 nan 0.000 0.483 671 H N 0.919 119.982 119.070 -0.012 0.000 2.357 671 H HA -0.103 4.457 4.556 0.006 0.000 0.301 671 H C 2.099 177.405 175.328 -0.036 0.000 1.082 671 H CA 1.929 57.967 56.048 -0.018 0.000 1.342 671 H CB -0.110 29.639 29.762 -0.023 0.000 1.389 671 H HN 0.533 nan 8.280 nan 0.000 0.511 672 E N 0.051 120.245 120.200 -0.009 0.000 2.077 672 E HA -0.148 4.205 4.350 0.006 0.000 0.193 672 E C 1.821 178.335 176.600 -0.142 0.000 0.989 672 E CA 1.162 57.509 56.400 -0.088 0.000 0.800 672 E CB 0.071 29.706 29.700 -0.107 0.000 0.746 672 E HN 0.504 nan 8.360 nan 0.000 0.452 673 R N -0.777 119.629 120.500 -0.155 0.000 2.362 673 R HA 0.155 4.498 4.340 0.006 0.000 0.227 673 R C 0.489 176.852 176.300 0.104 0.000 0.905 673 R CA 0.437 56.477 56.100 -0.099 0.000 1.067 673 R CB 1.085 31.125 30.300 -0.433 0.000 1.078 673 R HN 0.182 nan 8.270 nan 0.000 0.516 674 G N 1.235 110.062 108.800 0.045 0.000 2.291 674 G HA2 -0.226 3.737 3.960 0.006 0.000 0.271 674 G HA3 -0.226 3.737 3.960 0.006 0.000 0.271 674 G C -0.237 174.735 174.900 0.121 0.000 1.099 674 G CA 0.157 45.287 45.100 0.050 0.000 0.919 674 G HN 0.475 nan 8.290 nan 0.000 0.496 675 A N -0.220 122.704 122.820 0.173 0.000 2.401 675 A HA 0.903 5.227 4.320 0.006 0.000 0.310 675 A C 0.335 177.959 177.584 0.066 0.000 1.075 675 A CA -0.761 51.365 52.037 0.148 0.000 0.746 675 A CB 1.193 20.365 19.000 0.286 0.000 1.277 675 A HN 0.465 nan 8.150 nan 0.000 0.425 676 R N 0.258 120.744 120.500 -0.024 0.000 2.390 676 R HA 0.353 4.697 4.340 0.006 0.000 0.291 676 R C -1.095 175.187 176.300 -0.030 0.000 1.070 676 R CA -0.521 55.531 56.100 -0.080 0.000 1.014 676 R CB 0.908 31.071 30.300 -0.227 0.000 1.007 676 R HN 0.529 nan 8.270 nan 0.000 0.466 677 L N 4.168 125.380 121.223 -0.018 0.000 2.272 677 L HA 0.330 4.673 4.340 0.006 0.000 0.289 677 L C -1.060 175.789 176.870 -0.035 0.000 1.032 677 L CA -0.367 54.470 54.840 -0.005 0.000 0.810 677 L CB 1.723 43.793 42.059 0.017 0.000 1.205 677 L HN 0.263 nan 8.230 nan 0.000 0.422 678 V N 5.880 125.772 119.914 -0.037 0.000 2.448 678 V HA 0.604 4.728 4.120 0.006 0.000 0.295 678 V C -0.519 175.437 176.094 -0.230 0.000 1.025 678 V CA -0.680 61.584 62.300 -0.060 0.000 0.859 678 V CB 1.854 33.731 31.823 0.089 0.000 0.988 678 V HN 0.497 nan 8.190 nan 0.000 0.431 679 V N 3.227 123.007 119.914 -0.222 0.000 2.483 679 V HA 0.399 4.523 4.120 0.006 0.000 0.297 679 V C -0.611 175.311 176.094 -0.286 0.000 1.027 679 V CA -0.589 61.541 62.300 -0.282 0.000 0.855 679 V CB 2.024 33.756 31.823 -0.151 0.000 0.995 679 V HN 0.903 nan 8.190 nan 0.000 0.424 680 D N 4.189 124.376 120.400 -0.354 0.000 2.365 680 D HA 0.439 5.082 4.640 0.006 0.000 0.237 680 D C 0.530 176.729 176.300 -0.169 0.000 1.190 680 D CA -0.148 53.720 54.000 -0.220 0.000 0.867 680 D CB 1.879 42.614 40.800 -0.108 0.000 1.050 680 D HN 0.650 nan 8.370 nan 0.000 0.491 681 A N 3.269 125.925 122.820 -0.273 0.000 2.460 681 A HA 0.117 4.441 4.320 0.006 0.000 0.258 681 A C 1.822 179.470 177.584 0.107 0.000 1.300 681 A CA -0.210 51.756 52.037 -0.118 0.000 0.913 681 A CB -0.065 18.870 19.000 -0.107 0.000 1.031 681 A HN 0.569 nan 8.150 nan 0.000 0.512 682 T N -0.114 114.520 114.554 0.134 0.000 2.653 682 T HA -0.205 4.149 4.350 0.006 0.000 0.268 682 T C 1.289 176.303 174.700 0.524 0.000 1.035 682 T CA 1.908 64.239 62.100 0.385 0.000 1.154 682 T CB -0.416 68.618 68.868 0.278 0.000 0.862 682 T HN 0.476 nan 8.240 nan 0.000 0.441 683 F N 1.269 121.347 119.950 0.214 0.000 2.502 683 F HA 0.031 4.563 4.527 0.007 0.000 0.298 683 F C 2.373 178.330 175.800 0.261 0.000 1.111 683 F CA 0.652 58.810 58.000 0.264 0.000 1.445 683 F CB -0.349 38.751 39.000 0.168 0.000 1.081 683 F HN 0.153 nan 8.300 nan 0.000 0.558 684 T N -1.841 112.918 114.554 0.341 0.000 2.955 684 T HA 0.166 4.519 4.350 0.006 0.000 0.251 684 T C 0.318 175.065 174.700 0.079 0.000 1.002 684 T CA 0.663 62.880 62.100 0.194 0.000 0.970 684 T CB -0.119 68.885 68.868 0.226 0.000 1.091 684 T HN 0.230 nan 8.240 nan 0.000 0.495 685 S N 1.406 117.196 115.700 0.151 0.000 3.493 685 S HA -0.073 4.401 4.470 0.006 0.000 0.825 685 S C -2.753 171.859 174.600 0.020 0.000 1.181 685 S CA -0.173 58.040 58.200 0.022 0.000 1.045 685 S CB -1.348 61.727 63.200 -0.208 0.000 0.630 685 S HN 0.169 nan 8.310 nan 0.000 0.345 686 P HA 0.234 nan 4.420 nan 0.000 0.241 686 P C 1.456 178.684 177.300 -0.120 0.000 1.191 686 P CA 0.869 63.939 63.100 -0.050 0.000 0.771 686 P CB -0.489 31.145 31.700 -0.111 0.000 0.929 687 C N -1.621 117.513 119.300 -0.275 0.000 2.425 687 C HA -0.039 4.424 4.460 0.006 0.000 0.277 687 C C 2.294 177.096 174.990 -0.312 0.000 1.280 687 C CA 0.922 59.683 59.018 -0.428 0.000 1.744 687 C CB -1.892 25.358 27.740 -0.816 0.000 1.989 687 C HN 0.203 nan 8.230 nan 0.000 0.491 688 F N -1.669 118.250 119.950 -0.052 0.000 2.712 688 F HA 0.354 4.883 4.527 0.004 0.000 0.297 688 F C 0.408 176.175 175.800 -0.054 0.000 1.114 688 F CA -0.429 57.526 58.000 -0.076 0.000 1.305 688 F CB 0.370 39.302 39.000 -0.114 0.000 1.086 688 F HN -0.000 nan 8.300 nan 0.000 0.599 689 L N 1.199 122.517 121.223 0.158 0.000 2.376 689 L HA 0.424 4.768 4.340 0.006 0.000 0.275 689 L C -0.891 176.036 176.870 0.095 0.000 0.987 689 L CA -0.500 54.407 54.840 0.112 0.000 0.828 689 L CB 1.450 43.582 42.059 0.122 0.000 1.249 689 L HN -0.099 nan 8.230 nan 0.000 0.409 690 K N 6.405 126.842 120.400 0.062 0.000 2.679 690 K HA 0.369 4.693 4.320 0.006 0.000 0.188 690 K C -2.029 174.590 176.600 0.032 0.000 1.055 690 K CA -1.420 54.896 56.287 0.049 0.000 1.006 690 K CB 1.192 33.711 32.500 0.031 0.000 1.317 690 K HN 0.369 nan 8.250 nan 0.000 0.584 691 P HA -0.183 nan 4.420 nan 0.000 0.216 691 P C 0.914 178.216 177.300 0.003 0.000 1.150 691 P CA 1.063 64.167 63.100 0.007 0.000 0.837 691 P CB 0.230 31.922 31.700 -0.014 0.000 0.786 692 L N -0.428 120.801 121.223 0.010 0.000 2.191 692 L HA -0.166 4.178 4.340 0.006 0.000 0.212 692 L C 2.113 178.984 176.870 0.001 0.000 1.103 692 L CA 1.448 56.292 54.840 0.006 0.000 0.769 692 L CB -0.971 41.096 42.059 0.012 0.000 0.908 692 L HN 0.107 nan 8.230 nan 0.000 0.438 693 E N 0.215 120.417 120.200 0.002 0.000 2.274 693 E HA -0.097 4.257 4.350 0.006 0.000 0.194 693 E C 2.002 178.596 176.600 -0.009 0.000 0.996 693 E CA 0.659 57.056 56.400 -0.004 0.000 0.840 693 E CB 0.076 29.776 29.700 -0.001 0.000 0.772 693 E HN 0.540 nan 8.360 nan 0.000 0.491 694 L N -0.639 120.580 121.223 -0.007 0.000 2.592 694 L HA 0.192 4.536 4.340 0.006 0.000 0.227 694 L C 1.408 178.269 176.870 -0.015 0.000 1.127 694 L CA 0.408 55.242 54.840 -0.010 0.000 0.884 694 L CB 0.396 42.453 42.059 -0.004 0.000 1.065 694 L HN 0.289 nan 8.230 nan 0.000 0.457 695 G N -0.390 108.401 108.800 -0.015 0.000 2.211 695 G HA2 -0.204 3.759 3.960 0.006 0.000 0.201 695 G HA3 -0.204 3.759 3.960 0.006 0.000 0.201 695 G C 0.447 175.346 174.900 -0.001 0.000 0.997 695 G CA -0.166 44.925 45.100 -0.016 0.000 0.652 695 G HN 0.406 nan 8.290 nan 0.000 0.500 696 A N 0.345 123.163 122.820 -0.004 0.000 2.448 696 A HA 0.523 4.847 4.320 0.006 0.000 0.239 696 A C 1.145 178.724 177.584 -0.007 0.000 1.080 696 A CA 1.017 53.050 52.037 -0.007 0.000 0.779 696 A CB 0.279 19.267 19.000 -0.020 0.000 1.026 696 A HN 0.208 nan 8.150 nan 0.000 0.499 697 D N -0.096 120.293 120.400 -0.019 0.000 2.277 697 D HA 0.175 4.819 4.640 0.006 0.000 0.209 697 D C -0.001 176.286 176.300 -0.022 0.000 0.970 697 D CA 1.206 55.188 54.000 -0.030 0.000 0.874 697 D CB 0.284 41.040 40.800 -0.074 0.000 0.982 697 D HN 0.482 nan 8.370 nan 0.000 0.504 698 I N 0.449 121.008 120.570 -0.019 0.000 2.619 698 I HA 0.411 4.584 4.170 0.006 0.000 0.292 698 I C -1.069 175.049 176.117 0.002 0.000 1.100 698 I CA -0.830 60.479 61.300 0.014 0.000 1.043 698 I CB 2.523 40.547 38.000 0.039 0.000 1.239 698 I HN -0.229 nan 8.210 nan 0.000 0.420 699 A N 6.814 129.646 122.820 0.021 0.000 2.343 699 A HA 0.939 5.263 4.320 0.006 0.000 0.316 699 A C -1.115 176.467 177.584 -0.005 0.000 1.104 699 A CA -0.432 51.596 52.037 -0.015 0.000 0.768 699 A CB 1.192 20.202 19.000 0.017 0.000 1.213 699 A HN 0.612 nan 8.150 nan 0.000 0.456 700 L N -0.248 120.898 121.223 -0.129 0.000 2.376 700 L HA 0.825 5.168 4.340 0.006 0.000 0.258 700 L C -0.753 175.919 176.870 -0.330 0.000 1.013 700 L CA -0.531 54.271 54.840 -0.064 0.000 0.822 700 L CB 1.774 43.860 42.059 0.046 0.000 1.388 700 L HN 0.649 nan 8.230 nan 0.000 0.413 701 H N -0.330 118.815 119.070 0.126 0.000 2.894 701 H HA 0.353 4.913 4.556 0.007 0.000 0.367 701 H C -1.099 174.308 175.328 0.132 0.000 1.144 701 H CA -0.765 55.362 56.048 0.131 0.000 1.180 701 H CB 2.363 32.210 29.762 0.142 0.000 1.758 701 H HN 0.823 nan 8.280 nan 0.000 0.541 702 S N 1.643 117.468 115.700 0.207 0.000 2.465 702 S HA 0.057 4.530 4.470 0.006 0.000 0.280 702 S C 1.201 175.908 174.600 0.179 0.000 1.232 702 S CA -0.514 57.774 58.200 0.146 0.000 1.066 702 S CB 0.029 63.255 63.200 0.043 0.000 0.929 702 S HN 0.422 nan 8.310 nan 0.000 0.494 703 V N 5.465 125.488 119.914 0.181 0.000 3.141 703 V HA -0.066 4.058 4.120 0.006 0.000 0.265 703 V C 2.193 178.331 176.094 0.073 0.000 1.126 703 V CA 1.652 64.050 62.300 0.164 0.000 1.141 703 V CB -0.639 31.307 31.823 0.204 0.000 0.743 703 V HN 0.918 nan 8.190 nan 0.000 0.492 704 S N -0.284 115.443 115.700 0.045 0.000 2.440 704 S HA -0.125 4.349 4.470 0.006 0.000 0.238 704 S C 1.568 176.143 174.600 -0.042 0.000 1.010 704 S CA 1.031 59.230 58.200 -0.003 0.000 0.972 704 S CB -0.076 63.116 63.200 -0.014 0.000 0.774 704 S HN 0.512 nan 8.310 nan 0.000 0.501 705 K N 0.942 121.312 120.400 -0.051 0.000 3.730 705 K HA 0.269 4.593 4.320 0.006 0.000 0.166 705 K C 1.524 178.026 176.600 -0.163 0.000 1.148 705 K CA 0.292 56.466 56.287 -0.189 0.000 1.638 705 K CB -1.187 31.176 32.500 -0.229 0.000 2.264 705 K HN 0.176 nan 8.250 nan 0.000 0.518 706 Y N 1.246 121.523 120.300 -0.038 0.000 2.242 706 Y HA -0.032 4.521 4.550 0.005 0.000 0.291 706 Y C 2.400 178.297 175.900 -0.005 0.000 1.137 706 Y CA 0.898 58.965 58.100 -0.054 0.000 1.181 706 Y CB -0.719 37.690 38.460 -0.086 0.000 0.989 706 Y HN 0.171 nan 8.280 nan 0.000 0.527 707 I N -0.008 120.656 120.570 0.156 0.000 2.127 707 I HA -0.375 3.798 4.170 0.006 0.000 0.241 707 I C 2.322 178.511 176.117 0.120 0.000 1.075 707 I CA 2.063 63.431 61.300 0.112 0.000 1.334 707 I CB -0.391 37.676 38.000 0.112 0.000 1.040 707 I HN 0.240 nan 8.210 nan 0.000 0.405 708 N N 0.617 119.370 118.700 0.089 0.000 2.135 708 N HA -0.107 4.637 4.740 0.006 0.000 0.186 708 N C 1.471 177.091 175.510 0.184 0.000 1.027 708 N CA 1.756 54.849 53.050 0.072 0.000 0.849 708 N CB -0.176 38.316 38.487 0.008 0.000 1.002 708 N HN 0.370 nan 8.380 nan 0.000 0.425 709 G N -1.267 107.599 108.800 0.111 0.000 2.186 709 G HA2 -0.317 3.647 3.960 0.006 0.000 0.266 709 G HA3 -0.317 3.647 3.960 0.006 0.000 0.266 709 G C 0.287 175.153 174.900 -0.058 0.000 0.982 709 G CA 1.228 46.362 45.100 0.057 0.000 0.670 709 G HN 0.641 nan 8.290 nan 0.000 0.533 710 H N -0.852 118.216 119.070 -0.005 0.000 2.672 710 H HA 0.438 4.996 4.556 0.004 0.000 0.277 710 H C 1.938 177.257 175.328 -0.015 0.000 1.074 710 H CA 0.510 56.556 56.048 -0.005 0.000 1.173 710 H CB 0.546 30.301 29.762 -0.011 0.000 1.558 710 H HN 1.049 nan 8.280 nan 0.000 0.539 711 G N 1.802 110.628 108.800 0.042 0.000 2.203 711 G HA2 -0.340 3.623 3.960 0.006 0.000 0.263 711 G HA3 -0.340 3.623 3.960 0.006 0.000 0.263 711 G C 0.450 175.364 174.900 0.024 0.000 1.012 711 G CA 0.951 46.057 45.100 0.010 0.000 0.749 711 G HN 0.610 nan 8.290 nan 0.000 0.512 712 D N -1.439 118.984 120.400 0.039 0.000 2.513 712 D HA 0.393 5.037 4.640 0.006 0.000 0.222 712 D C 0.344 176.651 176.300 0.010 0.000 1.210 712 D CA -0.049 53.967 54.000 0.027 0.000 0.825 712 D CB 0.559 41.381 40.800 0.037 0.000 1.037 712 D HN 0.427 nan 8.370 nan 0.000 0.506 713 V N 1.034 120.950 119.914 0.002 0.000 2.888 713 V HA 0.371 4.495 4.120 0.006 0.000 0.309 713 V C -0.758 175.332 176.094 -0.007 0.000 1.114 713 V CA -0.886 61.407 62.300 -0.011 0.000 0.940 713 V CB 2.612 34.410 31.823 -0.041 0.000 1.021 713 V HN 0.048 nan 8.190 nan 0.000 0.426 714 I N 3.086 123.657 120.570 0.002 0.000 2.377 714 I HA 0.870 5.044 4.170 0.006 0.000 0.293 714 I C 0.578 176.712 176.117 0.028 0.000 0.987 714 I CA 0.109 61.418 61.300 0.016 0.000 1.185 714 I CB 1.329 39.344 38.000 0.025 0.000 1.341 714 I HN 0.841 nan 8.210 nan 0.000 0.455 715 G N 3.251 112.082 108.800 0.051 0.000 2.523 715 G HA2 0.635 4.599 3.960 0.006 0.000 0.291 715 G HA3 0.635 4.599 3.960 0.006 0.000 0.291 715 G C -1.375 173.619 174.900 0.155 0.000 1.450 715 G CA -0.512 44.644 45.100 0.093 0.000 0.790 715 G HN 0.857 nan 8.290 nan 0.000 0.496 716 G N -1.827 107.127 108.800 0.256 0.000 2.642 716 G HA2 0.826 4.789 3.960 0.006 0.000 0.293 716 G HA3 0.826 4.789 3.960 0.006 0.000 0.293 716 G C -1.717 173.466 174.900 0.472 0.000 1.341 716 G CA -0.572 44.719 45.100 0.319 0.000 0.916 716 G HN 1.566 nan 8.290 nan 0.000 0.474 717 V N -0.331 119.850 119.914 0.446 0.000 2.932 717 V HA 0.822 4.946 4.120 0.006 0.000 0.307 717 V C -0.893 175.438 176.094 0.395 0.000 1.147 717 V CA -0.556 62.017 62.300 0.456 0.000 0.951 717 V CB 2.276 34.301 31.823 0.336 0.000 1.031 717 V HN 1.009 nan 8.190 nan 0.000 0.426 718 S N 3.516 119.475 115.700 0.431 0.000 2.538 718 S HA 0.821 5.294 4.470 0.006 0.000 0.288 718 S C -0.858 173.879 174.600 0.228 0.000 1.108 718 S CA -0.366 58.018 58.200 0.306 0.000 0.971 718 S CB 1.796 65.199 63.200 0.339 0.000 1.041 718 S HN 0.882 nan 8.310 nan 0.000 0.483 719 S N 2.455 118.250 115.700 0.159 0.000 2.502 719 S HA 0.834 5.307 4.470 0.006 0.000 0.304 719 S C -0.631 174.026 174.600 0.094 0.000 1.097 719 S CA -0.632 57.632 58.200 0.107 0.000 1.045 719 S CB 1.623 64.870 63.200 0.077 0.000 1.019 719 S HN 0.972 nan 8.310 nan 0.000 0.481 720 A N 1.889 124.761 122.820 0.087 0.000 2.355 720 A HA 0.617 4.941 4.320 0.006 0.000 0.324 720 A C 0.905 178.519 177.584 0.049 0.000 1.117 720 A CA -0.733 51.351 52.037 0.078 0.000 0.785 720 A CB 1.086 20.157 19.000 0.118 0.000 1.254 720 A HN 0.837 nan 8.150 nan 0.000 0.453 721 K N 0.189 120.609 120.400 0.032 0.000 2.097 721 K HA -0.057 4.266 4.320 0.006 0.000 0.205 721 K C 0.666 177.281 176.600 0.026 0.000 1.050 721 K CA 1.825 58.125 56.287 0.022 0.000 0.938 721 K CB -0.083 32.425 32.500 0.013 0.000 0.718 721 K HN 0.863 nan 8.250 nan 0.000 0.442 722 T N -3.432 111.143 114.554 0.035 0.000 2.888 722 T HA 0.530 4.884 4.350 0.006 0.000 0.284 722 T C 0.872 175.602 174.700 0.051 0.000 1.017 722 T CA -0.458 61.665 62.100 0.038 0.000 1.022 722 T CB 1.901 70.792 68.868 0.037 0.000 1.013 722 T HN 0.075 nan 8.240 nan 0.000 0.465 723 A N 1.592 124.436 122.820 0.039 0.000 1.972 723 A HA -0.077 4.246 4.320 0.006 0.000 0.219 723 A C 2.241 179.858 177.584 0.055 0.000 1.169 723 A CA 1.321 53.382 52.037 0.039 0.000 0.635 723 A CB -0.678 18.335 19.000 0.021 0.000 0.810 723 A HN 0.952 nan 8.150 nan 0.000 0.446 724 E N 0.433 120.669 120.200 0.060 0.000 2.072 724 E HA -0.209 4.145 4.350 0.006 0.000 0.191 724 E C 0.961 177.643 176.600 0.137 0.000 0.985 724 E CA 1.355 57.800 56.400 0.076 0.000 0.801 724 E CB -0.674 29.065 29.700 0.064 0.000 0.750 724 E HN 0.498 nan 8.360 nan 0.000 0.452 725 D N 1.062 121.564 120.400 0.171 0.000 2.117 725 D HA -0.100 4.543 4.640 0.006 0.000 0.197 725 D C 1.980 178.459 176.300 0.298 0.000 0.987 725 D CA 0.600 54.786 54.000 0.310 0.000 0.829 725 D CB -0.292 40.633 40.800 0.209 0.000 0.961 725 D HN 0.146 nan 8.370 nan 0.000 0.460 726 I N 0.611 121.294 120.570 0.187 0.000 2.394 726 I HA -0.145 4.029 4.170 0.006 0.000 0.251 726 I C 1.968 178.169 176.117 0.140 0.000 1.136 726 I CA 0.814 62.211 61.300 0.163 0.000 1.425 726 I CB -0.245 37.820 38.000 0.108 0.000 1.079 726 I HN -0.070 nan 8.210 nan 0.000 0.425 727 A N -0.921 121.967 122.820 0.113 0.000 1.930 727 A HA -0.176 4.147 4.320 0.006 0.000 0.217 727 A C 2.325 179.986 177.584 0.129 0.000 1.175 727 A CA 2.261 54.355 52.037 0.095 0.000 0.627 727 A CB -1.243 17.786 19.000 0.049 0.000 0.815 727 A HN 0.444 nan 8.150 nan 0.000 0.443 728 T N 0.277 114.905 114.554 0.122 0.000 2.777 728 T HA -0.065 4.289 4.350 0.006 0.000 0.266 728 T C 1.787 176.540 174.700 0.089 0.000 1.040 728 T CA 1.449 63.598 62.100 0.082 0.000 1.141 728 T CB -0.384 68.464 68.868 -0.034 0.000 0.868 728 T HN 0.420 nan 8.240 nan 0.000 0.444 729 I N 0.738 121.366 120.570 0.096 0.000 2.163 729 I HA -0.200 3.974 4.170 0.006 0.000 0.243 729 I C 2.531 178.807 176.117 0.264 0.000 1.085 729 I CA 1.435 62.836 61.300 0.168 0.000 1.347 729 I CB -0.244 37.919 38.000 0.272 0.000 1.044 729 I HN 0.169 nan 8.210 nan 0.000 0.408 730 K N -0.133 120.391 120.400 0.208 0.000 2.148 730 K HA -0.179 4.145 4.320 0.006 0.000 0.204 730 K C 2.069 178.781 176.600 0.188 0.000 1.050 730 K CA 1.304 57.686 56.287 0.159 0.000 0.942 730 K CB -0.203 32.355 32.500 0.097 0.000 0.724 730 K HN 0.170 nan 8.250 nan 0.000 0.446 731 F N 0.459 120.450 119.950 0.069 0.000 2.146 731 F HA -0.213 4.317 4.527 0.006 0.000 0.298 731 F C 2.125 177.963 175.800 0.062 0.000 1.096 731 F CA 1.139 59.168 58.000 0.048 0.000 1.275 731 F CB -0.412 38.606 39.000 0.030 0.000 1.008 731 F HN 0.015 nan 8.300 nan 0.000 0.480 732 Y N 1.063 121.337 120.300 -0.043 0.000 2.181 732 Y HA -0.201 4.352 4.550 0.006 0.000 0.288 732 Y C 2.826 178.685 175.900 -0.069 0.000 1.146 732 Y CA 2.206 60.232 58.100 -0.124 0.000 1.164 732 Y CB -0.564 37.859 38.460 -0.060 0.000 0.982 732 Y HN 0.046 nan 8.280 nan 0.000 0.515 733 R N 0.891 121.515 120.500 0.206 0.000 2.096 733 R HA -0.212 4.132 4.340 0.006 0.000 0.235 733 R C 2.425 178.713 176.300 -0.021 0.000 1.127 733 R CA 1.855 58.063 56.100 0.180 0.000 0.968 733 R CB -0.321 30.106 30.300 0.210 0.000 0.861 733 R HN 0.365 nan 8.270 nan 0.000 0.440 734 K N -0.122 120.231 120.400 -0.079 0.000 2.147 734 K HA -0.162 4.162 4.320 0.006 0.000 0.205 734 K C 0.695 177.190 176.600 -0.175 0.000 1.049 734 K CA 2.035 58.262 56.287 -0.100 0.000 0.936 734 K CB 0.111 32.551 32.500 -0.099 0.000 0.722 734 K HN 0.190 nan 8.250 nan 0.000 0.446 735 D N -0.399 119.807 120.400 -0.323 0.000 2.324 735 D HA 0.053 4.697 4.640 0.006 0.000 0.212 735 D C 1.623 177.720 176.300 -0.339 0.000 0.984 735 D CA 0.939 54.730 54.000 -0.348 0.000 0.885 735 D CB 0.163 40.678 40.800 -0.474 0.000 0.996 735 D HN 0.306 nan 8.370 nan 0.000 0.505 736 A N 0.190 122.746 122.820 -0.441 0.000 1.970 736 A HA 0.350 4.673 4.320 0.006 0.000 0.216 736 A C 1.845 179.352 177.584 -0.127 0.000 1.170 736 A CA 1.506 53.328 52.037 -0.358 0.000 0.645 736 A CB -0.385 18.303 19.000 -0.520 0.000 0.816 736 A HN 0.264 nan 8.150 nan 0.000 0.447 737 G N -0.839 107.926 108.800 -0.059 0.000 2.137 737 G HA2 -0.208 3.756 3.960 0.006 0.000 0.237 737 G HA3 -0.208 3.756 3.960 0.006 0.000 0.237 737 G C 0.375 175.313 174.900 0.062 0.000 1.002 737 G CA 0.632 45.735 45.100 0.005 0.000 0.702 737 G HN 1.136 nan 8.290 nan 0.000 0.515 738 S N 0.436 116.222 115.700 0.143 0.000 2.494 738 S HA 0.636 5.110 4.470 0.006 0.000 0.312 738 S C 0.598 175.331 174.600 0.221 0.000 1.121 738 S CA -0.531 57.798 58.200 0.215 0.000 1.068 738 S CB -0.225 63.157 63.200 0.303 0.000 1.141 738 S HN 0.459 nan 8.310 nan 0.000 0.527 739 L N 4.641 125.929 121.223 0.108 0.000 2.325 739 L HA 0.559 4.902 4.340 0.006 0.000 0.278 739 L C 0.318 177.220 176.870 0.052 0.000 1.023 739 L CA -0.728 54.137 54.840 0.041 0.000 0.811 739 L CB 1.727 43.795 42.059 0.014 0.000 1.249 739 L HN 0.520 nan 8.230 nan 0.000 0.431 740 M N 2.600 122.217 119.600 0.027 0.000 2.188 740 M HA 0.416 4.899 4.480 0.006 0.000 0.354 740 M C 0.164 176.473 176.300 0.015 0.000 1.342 740 M CA -0.164 55.154 55.300 0.030 0.000 1.117 740 M CB 1.050 33.668 32.600 0.030 0.000 1.670 740 M HN 0.769 nan 8.290 nan 0.000 0.466 741 A N 6.943 129.771 122.820 0.013 0.000 2.386 741 A HA 0.382 4.706 4.320 0.006 0.000 0.248 741 A C -2.062 175.535 177.584 0.023 0.000 1.082 741 A CA -1.329 50.714 52.037 0.011 0.000 0.789 741 A CB -0.359 18.645 19.000 0.007 0.000 1.025 741 A HN 0.749 nan 8.150 nan 0.000 0.490 742 P HA -0.191 nan 4.420 nan 0.000 0.215 742 P C 1.638 178.989 177.300 0.086 0.000 1.153 742 P CA 1.668 64.813 63.100 0.074 0.000 0.853 742 P CB -0.059 31.687 31.700 0.076 0.000 0.788 743 M N -0.137 119.492 119.600 0.048 0.000 2.117 743 M HA -0.154 4.330 4.480 0.006 0.000 0.262 743 M C 1.168 177.534 176.300 0.109 0.000 1.065 743 M CA 1.911 57.252 55.300 0.068 0.000 1.114 743 M CB -1.233 31.375 32.600 0.014 0.000 1.361 743 M HN -0.248 nan 8.290 nan 0.000 0.408 744 D N 0.151 120.573 120.400 0.037 0.000 2.144 744 D HA -0.047 4.597 4.640 0.006 0.000 0.199 744 D C 2.003 178.244 176.300 -0.098 0.000 0.984 744 D CA 1.664 55.653 54.000 -0.020 0.000 0.834 744 D CB -0.412 40.368 40.800 -0.033 0.000 0.955 744 D HN 0.514 nan 8.370 nan 0.000 0.465 745 A N 0.377 123.157 122.820 -0.067 0.000 1.898 745 A HA -0.148 4.176 4.320 0.006 0.000 0.216 745 A C 2.102 179.648 177.584 -0.063 0.000 1.181 745 A CA 0.987 52.938 52.037 -0.142 0.000 0.620 745 A CB -1.024 17.985 19.000 0.015 0.000 0.819 745 A HN 0.284 nan 8.150 nan 0.000 0.442 746 F N 0.740 120.655 119.950 -0.058 0.000 2.095 746 F HA -0.190 4.341 4.527 0.007 0.000 0.298 746 F C 1.822 177.576 175.800 -0.076 0.000 1.104 746 F CA 1.970 59.956 58.000 -0.023 0.000 1.232 746 F CB -0.283 38.721 39.000 0.007 0.000 0.987 746 F HN 0.143 nan 8.300 nan 0.000 0.475 747 L N -0.717 120.439 121.223 -0.112 0.000 2.093 747 L HA -0.243 4.101 4.340 0.006 0.000 0.208 747 L C 2.572 179.259 176.870 -0.306 0.000 1.085 747 L CA 1.088 55.776 54.840 -0.254 0.000 0.755 747 L CB -0.914 41.099 42.059 -0.077 0.000 0.904 747 L HN 0.323 nan 8.230 nan 0.000 0.435 748 C N -0.464 118.624 119.300 -0.354 0.000 2.466 748 C HA -0.049 4.415 4.460 0.006 0.000 0.278 748 C C 3.144 177.964 174.990 -0.283 0.000 1.288 748 C CA 0.510 59.253 59.018 -0.458 0.000 1.722 748 C CB -0.975 26.143 27.740 -1.037 0.000 2.017 748 C HN 0.604 nan 8.230 nan 0.000 0.488 749 A N 0.602 123.292 122.820 -0.217 0.000 1.908 749 A HA -0.248 4.076 4.320 0.006 0.000 0.218 749 A C 2.321 179.838 177.584 -0.111 0.000 1.181 749 A CA 1.873 53.922 52.037 0.020 0.000 0.627 749 A CB -0.670 18.340 19.000 0.018 0.000 0.818 749 A HN 0.639 nan 8.150 nan 0.000 0.445 750 R N -0.817 119.509 120.500 -0.290 0.000 2.073 750 R HA -0.121 4.222 4.340 0.006 0.000 0.234 750 R C 2.357 178.525 176.300 -0.219 0.000 1.134 750 R CA 1.530 57.432 56.100 -0.331 0.000 0.952 750 R CB -0.739 29.216 30.300 -0.575 0.000 0.850 750 R HN 0.494 nan 8.270 nan 0.000 0.433 751 G N 0.659 109.333 108.800 -0.209 0.000 2.442 751 G HA2 -0.295 3.669 3.960 0.006 0.000 0.219 751 G HA3 -0.295 3.669 3.960 0.006 0.000 0.219 751 G C 1.414 176.335 174.900 0.035 0.000 1.141 751 G CA 0.677 45.731 45.100 -0.077 0.000 0.763 751 G HN 0.299 nan 8.290 nan 0.000 0.554 752 M N 0.058 119.671 119.600 0.023 0.000 2.394 752 M HA 0.046 4.530 4.480 0.006 0.000 0.264 752 M C 2.139 178.447 176.300 0.014 0.000 1.073 752 M CA 0.807 56.140 55.300 0.054 0.000 1.111 752 M CB 0.057 32.727 32.600 0.118 0.000 1.401 752 M HN 0.005 nan 8.290 nan 0.000 0.448 753 K N -0.260 120.131 120.400 -0.016 0.000 2.218 753 K HA -0.128 4.196 4.320 0.006 0.000 0.205 753 K C 1.557 178.152 176.600 -0.008 0.000 1.046 753 K CA 1.887 58.156 56.287 -0.030 0.000 0.933 753 K CB -1.001 31.465 32.500 -0.057 0.000 0.728 753 K HN 0.504 nan 8.250 nan 0.000 0.454 754 T N -2.033 112.534 114.554 0.022 0.000 3.174 754 T HA 0.167 4.521 4.350 0.006 0.000 0.269 754 T C 1.471 176.194 174.700 0.038 0.000 1.017 754 T CA -0.381 61.740 62.100 0.036 0.000 0.899 754 T CB 0.044 68.953 68.868 0.068 0.000 1.077 754 T HN -0.076 nan 8.240 nan 0.000 0.552 755 L N 2.335 123.574 121.223 0.026 0.000 1.989 755 L HA 0.124 4.468 4.340 0.006 0.000 0.211 755 L C -0.924 175.922 176.870 -0.040 0.000 1.071 755 L CA 2.092 56.937 54.840 0.009 0.000 0.749 755 L CB -1.060 40.990 42.059 -0.015 0.000 0.890 755 L HN 0.112 nan 8.230 nan 0.000 0.431 756 P HA -0.189 nan 4.420 nan 0.000 0.214 756 P C 1.945 179.222 177.300 -0.038 0.000 1.163 756 P CA 1.425 64.472 63.100 -0.088 0.000 0.883 756 P CB -0.125 31.540 31.700 -0.058 0.000 0.788 757 I N -0.631 119.935 120.570 -0.007 0.000 2.394 757 I HA -0.166 4.008 4.170 0.006 0.000 0.251 757 I C 2.172 178.296 176.117 0.011 0.000 1.136 757 I CA 1.293 62.599 61.300 0.010 0.000 1.425 757 I CB -0.614 37.393 38.000 0.011 0.000 1.079 757 I HN -0.206 nan 8.210 nan 0.000 0.425 758 R N -0.824 119.685 120.500 0.016 0.000 2.073 758 R HA -0.144 4.200 4.340 0.006 0.000 0.234 758 R C 2.158 178.522 176.300 0.108 0.000 1.134 758 R CA 1.563 57.673 56.100 0.017 0.000 0.952 758 R CB -0.428 29.917 30.300 0.075 0.000 0.850 758 R HN 0.276 nan 8.270 nan 0.000 0.433 759 M N 0.805 120.470 119.600 0.109 0.000 2.108 759 M HA -0.210 4.274 4.480 0.006 0.000 0.261 759 M C 2.197 178.663 176.300 0.277 0.000 1.066 759 M CA 1.581 56.947 55.300 0.111 0.000 1.107 759 M CB -0.996 31.415 32.600 -0.315 0.000 1.356 759 M HN 0.232 nan 8.290 nan 0.000 0.406 760 Q N 0.095 120.015 119.800 0.200 0.000 2.061 760 Q HA -0.167 4.176 4.340 0.006 0.000 0.204 760 Q C 2.070 178.162 176.000 0.154 0.000 0.984 760 Q CA 1.524 57.463 55.803 0.226 0.000 0.846 760 Q CB -0.052 28.766 28.738 0.133 0.000 0.902 760 Q HN 0.515 nan 8.270 nan 0.000 0.421 761 I N -0.300 120.317 120.570 0.079 0.000 2.233 761 I HA -0.279 3.894 4.170 0.006 0.000 0.243 761 I C 2.289 178.442 176.117 0.060 0.000 1.093 761 I CA 0.844 62.156 61.300 0.021 0.000 1.380 761 I CB -0.585 37.373 38.000 -0.071 0.000 1.067 761 I HN 0.294 nan 8.210 nan 0.000 0.413 762 H N 0.415 119.553 119.070 0.113 0.000 2.321 762 H HA -0.276 4.286 4.556 0.009 0.000 0.295 762 H C 2.230 177.655 175.328 0.161 0.000 1.102 762 H CA 2.246 58.381 56.048 0.145 0.000 1.266 762 H CB -0.435 29.422 29.762 0.157 0.000 1.363 762 H HN 0.376 nan 8.280 nan 0.000 0.492 763 M N 0.463 120.248 119.600 0.308 0.000 2.067 763 M HA -0.153 4.331 4.480 0.006 0.000 0.260 763 M C 2.099 178.493 176.300 0.157 0.000 1.069 763 M CA 1.741 57.175 55.300 0.223 0.000 1.117 763 M CB 0.136 32.809 32.600 0.123 0.000 1.334 763 M HN 0.032 nan 8.290 nan 0.000 0.407 764 E N 0.648 120.918 120.200 0.117 0.000 2.047 764 E HA -0.152 4.202 4.350 0.006 0.000 0.191 764 E C 1.699 178.336 176.600 0.061 0.000 0.987 764 E CA 1.427 57.866 56.400 0.065 0.000 0.799 764 E CB -0.727 29.001 29.700 0.047 0.000 0.752 764 E HN 0.701 nan 8.360 nan 0.000 0.449 765 N N 0.111 118.861 118.700 0.084 0.000 2.043 765 N HA -0.162 4.582 4.740 0.006 0.000 0.193 765 N C 2.011 177.596 175.510 0.125 0.000 1.037 765 N CA 1.080 54.181 53.050 0.085 0.000 0.851 765 N CB -0.275 38.266 38.487 0.090 0.000 1.027 765 N HN 0.151 nan 8.380 nan 0.000 0.422 766 G N 1.541 110.465 108.800 0.207 0.000 2.440 766 G HA2 -0.227 3.737 3.960 0.006 0.000 0.218 766 G HA3 -0.227 3.737 3.960 0.006 0.000 0.218 766 G C 1.567 176.510 174.900 0.070 0.000 1.154 766 G CA 0.477 45.763 45.100 0.309 0.000 0.767 766 G HN 0.158 nan 8.290 nan 0.000 0.552 767 L N 0.017 121.201 121.223 -0.066 0.000 2.042 767 L HA -0.091 4.253 4.340 0.006 0.000 0.210 767 L C 3.044 179.776 176.870 -0.230 0.000 1.076 767 L CA 1.498 56.145 54.840 -0.323 0.000 0.749 767 L CB -0.157 41.783 42.059 -0.199 0.000 0.893 767 L HN 0.209 nan 8.230 nan 0.000 0.432 768 K N -0.971 119.379 120.400 -0.083 0.000 2.062 768 K HA -0.079 4.245 4.320 0.006 0.000 0.205 768 K C 2.005 178.612 176.600 0.010 0.000 1.051 768 K CA 1.036 57.299 56.287 -0.040 0.000 0.941 768 K CB -0.243 32.245 32.500 -0.019 0.000 0.719 768 K HN 0.128 nan 8.250 nan 0.000 0.440 769 V N 1.994 121.940 119.914 0.054 0.000 2.287 769 V HA -0.277 3.847 4.120 0.006 0.000 0.248 769 V C 2.498 178.682 176.094 0.150 0.000 1.053 769 V CA 2.129 64.516 62.300 0.146 0.000 1.027 769 V CB -0.778 31.177 31.823 0.220 0.000 0.646 769 V HN 0.351 nan 8.190 nan 0.000 0.447 770 A N -0.298 122.505 122.820 -0.029 0.000 1.908 770 A HA -0.254 4.069 4.320 0.006 0.000 0.218 770 A C 2.288 179.752 177.584 -0.200 0.000 1.181 770 A CA 2.054 53.902 52.037 -0.315 0.000 0.627 770 A CB -0.432 17.987 19.000 -0.967 0.000 0.818 770 A HN 0.575 nan 8.150 nan 0.000 0.445 771 K N -1.652 118.653 120.400 -0.159 0.000 2.097 771 K HA -0.058 4.265 4.320 0.006 0.000 0.205 771 K C 1.789 178.395 176.600 0.010 0.000 1.050 771 K CA 1.336 57.568 56.287 -0.091 0.000 0.938 771 K CB -0.321 32.127 32.500 -0.087 0.000 0.718 771 K HN 0.547 nan 8.250 nan 0.000 0.442 772 F N 2.013 121.921 119.950 -0.069 0.000 2.095 772 F HA -0.224 4.308 4.527 0.008 0.000 0.298 772 F C 1.845 177.641 175.800 -0.006 0.000 1.104 772 F CA 1.345 59.330 58.000 -0.025 0.000 1.232 772 F CB -0.062 38.929 39.000 -0.014 0.000 0.987 772 F HN -0.108 nan 8.300 nan 0.000 0.475 773 L N 0.055 121.219 121.223 -0.098 0.000 2.083 773 L HA -0.213 4.131 4.340 0.006 0.000 0.209 773 L C 2.424 179.208 176.870 -0.143 0.000 1.083 773 L CA 1.774 56.483 54.840 -0.218 0.000 0.752 773 L CB -0.844 41.065 42.059 -0.250 0.000 0.899 773 L HN 0.261 nan 8.230 nan 0.000 0.433 774 E N 0.550 120.690 120.200 -0.100 0.000 2.204 774 E HA -0.264 4.090 4.350 0.006 0.000 0.195 774 E C 1.823 178.383 176.600 -0.067 0.000 0.990 774 E CA 1.265 57.627 56.400 -0.063 0.000 0.821 774 E CB 0.227 29.884 29.700 -0.071 0.000 0.750 774 E HN 0.581 nan 8.360 nan 0.000 0.477 775 Q N -0.930 118.806 119.800 -0.107 0.000 2.282 775 Q HA 0.063 4.406 4.340 0.006 0.000 0.206 775 Q C 0.231 176.139 176.000 -0.154 0.000 0.878 775 Q CA 0.122 55.859 55.803 -0.110 0.000 0.944 775 Q CB 0.053 28.733 28.738 -0.097 0.000 1.100 775 Q HN 0.114 nan 8.270 nan 0.000 0.509 776 H N 2.272 121.166 119.070 -0.293 0.000 2.646 776 H HA 0.025 4.584 4.556 0.006 0.000 0.325 776 H C 0.828 176.067 175.328 -0.148 0.000 1.075 776 H CA 0.465 56.332 56.048 -0.301 0.000 1.421 776 H CB 1.278 30.769 29.762 -0.452 0.000 1.461 776 H HN 0.496 nan 8.280 nan 0.000 0.525 777 E N 4.737 124.902 120.200 -0.059 0.000 2.418 777 E HA -0.123 4.231 4.350 0.006 0.000 0.197 777 E C 0.231 176.905 176.600 0.124 0.000 1.026 777 E CA 0.774 57.185 56.400 0.018 0.000 0.862 777 E CB 0.058 29.726 29.700 -0.052 0.000 0.799 777 E HN 0.567 nan 8.360 nan 0.000 0.518 778 K N 0.472 121.046 120.400 0.291 0.000 2.444 778 K HA 0.157 4.480 4.320 0.006 0.000 0.193 778 K C 0.238 176.906 176.600 0.113 0.000 1.024 778 K CA 0.041 56.428 56.287 0.167 0.000 1.077 778 K CB 0.612 33.194 32.500 0.136 0.000 0.833 778 K HN 0.124 nan 8.250 nan 0.000 0.517 779 I N 1.510 122.148 120.570 0.114 0.000 2.330 779 I HA 0.050 4.223 4.170 0.006 0.000 0.289 779 I C 1.510 177.690 176.117 0.105 0.000 1.001 779 I CA -0.353 61.020 61.300 0.121 0.000 1.193 779 I CB 1.357 39.412 38.000 0.091 0.000 1.345 779 I HN -0.253 nan 8.210 nan 0.000 0.461 780 V N 6.091 126.073 119.914 0.113 0.000 2.270 780 V HA -0.146 3.978 4.120 0.006 0.000 0.245 780 V C 0.757 176.908 176.094 0.094 0.000 1.043 780 V CA 1.657 64.010 62.300 0.088 0.000 1.014 780 V CB -0.602 31.268 31.823 0.078 0.000 0.645 780 V HN 0.909 nan 8.190 nan 0.000 0.447 781 K N -1.602 118.878 120.400 0.133 0.000 2.568 781 K HA 0.671 4.995 4.320 0.006 0.000 0.273 781 K C -1.752 174.972 176.600 0.206 0.000 0.951 781 K CA -0.722 55.649 56.287 0.140 0.000 0.854 781 K CB 2.284 34.861 32.500 0.128 0.000 1.424 781 K HN -0.211 nan 8.250 nan 0.000 0.427 782 V N 1.604 121.623 119.914 0.175 0.000 2.448 782 V HA 0.324 4.447 4.120 0.006 0.000 0.295 782 V C -0.633 175.556 176.094 0.158 0.000 1.025 782 V CA -0.843 61.579 62.300 0.202 0.000 0.859 782 V CB 1.397 33.263 31.823 0.072 0.000 0.988 782 V HN 0.839 nan 8.190 nan 0.000 0.431 783 N N 3.582 122.393 118.700 0.186 0.000 3.229 783 N HA 0.186 4.930 4.740 0.006 0.000 0.275 783 N C -0.697 174.590 175.510 -0.372 0.000 1.225 783 N CA -0.240 52.804 53.050 -0.010 0.000 1.119 783 N CB 0.051 38.638 38.487 0.167 0.000 1.392 783 N HN 0.643 nan 8.380 nan 0.000 0.520 784 H N 2.248 120.914 119.070 -0.672 0.000 2.539 784 H HA 0.215 4.774 4.556 0.006 0.000 0.332 784 H C -2.011 172.806 175.328 -0.852 0.000 1.031 784 H CA -2.201 53.406 56.048 -0.736 0.000 1.206 784 H CB 1.974 31.222 29.762 -0.857 0.000 1.446 784 H HN 0.266 nan 8.280 nan 0.000 0.496 785 P HA -0.042 nan 4.420 nan 0.000 0.228 785 P C 1.082 178.288 177.300 -0.156 0.000 1.151 785 P CA 0.985 63.892 63.100 -0.320 0.000 0.770 785 P CB 0.093 31.727 31.700 -0.111 0.000 0.786 786 G N -0.727 107.845 108.800 -0.381 0.000 3.042 786 G HA2 0.159 4.123 3.960 0.006 0.000 0.212 786 G HA3 0.159 4.123 3.960 0.006 0.000 0.212 786 G C 0.453 175.116 174.900 -0.394 0.000 1.166 786 G CA -0.181 44.504 45.100 -0.692 0.000 0.767 786 G HN 0.200 nan 8.290 nan 0.000 0.546 787 L N 0.765 121.787 121.223 -0.335 0.000 2.290 787 L HA 0.273 4.616 4.340 0.006 0.000 0.284 787 L C 1.589 178.139 176.870 -0.533 0.000 1.078 787 L CA -0.532 54.082 54.840 -0.378 0.000 0.815 787 L CB 1.749 43.669 42.059 -0.232 0.000 1.162 787 L HN 0.146 nan 8.230 nan 0.000 0.435 788 E N 1.606 121.454 120.200 -0.587 0.000 2.219 788 E HA -0.248 4.106 4.350 0.006 0.000 0.198 788 E C 1.895 178.392 176.600 -0.171 0.000 0.998 788 E CA 1.869 57.983 56.400 -0.476 0.000 0.818 788 E CB 0.243 29.812 29.700 -0.218 0.000 0.741 788 E HN 0.776 nan 8.360 nan 0.000 0.477 789 S N -0.440 115.198 115.700 -0.104 0.000 2.371 789 S HA -0.136 4.337 4.470 0.006 0.000 0.224 789 S C 0.867 175.504 174.600 0.063 0.000 1.029 789 S CA 0.104 58.298 58.200 -0.009 0.000 0.978 789 S CB -0.622 62.579 63.200 0.001 0.000 0.833 789 S HN 0.298 nan 8.310 nan 0.000 0.466 790 F N 5.101 125.012 119.950 -0.066 0.000 2.608 790 F HA 0.327 4.858 4.527 0.007 0.000 0.380 790 F C -2.557 173.272 175.800 0.047 0.000 1.083 790 F CA -2.348 55.650 58.000 -0.003 0.000 1.266 790 F CB -0.075 38.924 39.000 -0.001 0.000 1.076 790 F HN 0.051 nan 8.300 nan 0.000 0.574 791 P HA 0.223 nan 4.420 nan 0.000 0.267 791 P C 0.223 177.272 177.300 -0.419 0.000 1.205 791 P CA 1.014 63.838 63.100 -0.459 0.000 0.765 791 P CB 0.669 32.081 31.700 -0.480 0.000 0.828 792 G N 2.120 110.862 108.800 -0.098 0.000 2.143 792 G HA2 -0.337 3.626 3.960 0.006 0.000 0.249 792 G HA3 -0.337 3.626 3.960 0.006 0.000 0.249 792 G C 1.147 176.156 174.900 0.181 0.000 0.981 792 G CA 0.433 45.548 45.100 0.025 0.000 0.665 792 G HN 0.754 nan 8.290 nan 0.000 0.528 793 H N 0.537 119.698 119.070 0.152 0.000 2.352 793 H HA -0.111 4.448 4.556 0.005 0.000 0.299 793 H C 2.099 177.515 175.328 0.147 0.000 1.097 793 H CA 2.004 58.170 56.048 0.196 0.000 1.311 793 H CB 0.151 30.009 29.762 0.160 0.000 1.377 793 H HN 0.437 nan 8.280 nan 0.000 0.504 794 D N 0.555 120.942 120.400 -0.022 0.000 2.123 794 D HA -0.123 4.521 4.640 0.006 0.000 0.196 794 D C 2.447 178.711 176.300 -0.060 0.000 0.992 794 D CA 1.170 55.121 54.000 -0.082 0.000 0.833 794 D CB -0.237 40.564 40.800 0.001 0.000 0.954 794 D HN 0.476 nan 8.370 nan 0.000 0.455 795 I N 0.578 121.146 120.570 -0.003 0.000 2.252 795 I HA -0.202 3.972 4.170 0.006 0.000 0.245 795 I C 2.353 178.484 176.117 0.024 0.000 1.102 795 I CA 0.922 62.230 61.300 0.013 0.000 1.385 795 I CB -0.149 37.872 38.000 0.034 0.000 1.064 795 I HN -0.060 nan 8.210 nan 0.000 0.414 796 A N 0.365 123.226 122.820 0.068 0.000 1.930 796 A HA -0.217 4.107 4.320 0.006 0.000 0.217 796 A C 2.391 180.012 177.584 0.062 0.000 1.175 796 A CA 1.457 53.573 52.037 0.132 0.000 0.627 796 A CB -0.428 18.754 19.000 0.303 0.000 0.815 796 A HN 0.287 nan 8.150 nan 0.000 0.443 797 K N -0.110 120.276 120.400 -0.023 0.000 2.097 797 K HA -0.112 4.212 4.320 0.006 0.000 0.205 797 K C 1.935 178.487 176.600 -0.080 0.000 1.050 797 K CA 1.460 57.700 56.287 -0.078 0.000 0.938 797 K CB -0.136 32.243 32.500 -0.201 0.000 0.718 797 K HN 0.444 nan 8.250 nan 0.000 0.442 798 K N 0.196 120.560 120.400 -0.059 0.000 2.062 798 K HA -0.112 4.212 4.320 0.006 0.000 0.205 798 K C 2.163 178.742 176.600 -0.034 0.000 1.051 798 K CA 1.291 57.553 56.287 -0.042 0.000 0.941 798 K CB 0.072 32.554 32.500 -0.030 0.000 0.719 798 K HN 0.177 nan 8.250 nan 0.000 0.440 799 Q N -0.508 119.278 119.800 -0.023 0.000 2.389 799 Q HA 0.113 4.457 4.340 0.006 0.000 0.204 799 Q C 0.227 176.215 176.000 -0.019 0.000 0.944 799 Q CA 0.510 56.306 55.803 -0.012 0.000 0.908 799 Q CB 0.446 29.188 28.738 0.007 0.000 1.002 799 Q HN 0.218 nan 8.270 nan 0.000 0.493 800 M N -0.810 118.756 119.600 -0.057 0.000 2.602 800 M HA 0.248 4.731 4.480 0.006 0.000 0.312 800 M C 0.387 176.586 176.300 -0.168 0.000 1.181 800 M CA -0.362 54.883 55.300 -0.091 0.000 0.910 800 M CB 1.971 34.496 32.600 -0.125 0.000 1.723 800 M HN -0.080 nan 8.290 nan 0.000 0.459 801 T N -2.376 112.117 114.554 -0.103 0.000 3.086 801 T HA 0.477 4.831 4.350 0.006 0.000 0.250 801 T C 0.566 175.053 174.700 -0.354 0.000 1.074 801 T CA 0.254 62.287 62.100 -0.111 0.000 0.988 801 T CB 0.072 68.970 68.868 0.050 0.000 0.988 801 T HN 0.900 nan 8.240 nan 0.000 0.530 802 G N -0.392 107.979 108.800 -0.715 0.000 2.561 802 G HA2 0.566 4.530 3.960 0.006 0.000 0.310 802 G HA3 0.566 4.530 3.960 0.006 0.000 0.310 802 G C -2.276 171.858 174.900 -1.277 0.000 1.292 802 G CA -1.119 43.057 45.100 -1.539 0.000 0.811 802 G HN 0.234 nan 8.290 nan 0.000 0.482 803 Y N -0.693 119.221 120.300 -0.643 0.000 2.524 803 Y HA 0.601 5.155 4.550 0.005 0.000 0.347 803 Y C 0.908 176.793 175.900 -0.025 0.000 1.005 803 Y CA -0.348 57.654 58.100 -0.163 0.000 1.025 803 Y CB 2.229 40.658 38.460 -0.051 0.000 1.275 803 Y HN 0.852 nan 8.280 nan 0.000 0.460 804 G N 0.077 108.982 108.800 0.175 0.000 2.653 804 G HA2 0.318 4.282 3.960 0.006 0.000 0.265 804 G HA3 0.318 4.282 3.960 0.006 0.000 0.265 804 G C 0.538 175.518 174.900 0.133 0.000 1.237 804 G CA -0.052 45.059 45.100 0.018 0.000 0.946 804 G HN 0.732 nan 8.290 nan 0.000 0.522 805 S N -1.883 113.925 115.700 0.180 0.000 2.554 805 S HA 0.228 4.701 4.470 0.006 0.000 0.226 805 S C 0.490 175.246 174.600 0.260 0.000 0.980 805 S CA -0.187 58.194 58.200 0.302 0.000 0.939 805 S CB 0.265 63.670 63.200 0.342 0.000 0.832 805 S HN 0.403 nan 8.310 nan 0.000 0.486 806 T N 3.491 118.103 114.554 0.096 0.000 2.767 806 T HA 0.684 5.037 4.350 0.006 0.000 0.284 806 T C -0.672 174.088 174.700 0.101 0.000 0.973 806 T CA -0.515 61.520 62.100 -0.109 0.000 0.996 806 T CB 0.486 69.027 68.868 -0.545 0.000 0.927 806 T HN 0.491 nan 8.240 nan 0.000 0.456 807 F N 1.302 121.271 119.950 0.033 0.000 2.985 807 F HA 0.845 5.375 4.527 0.005 0.000 0.322 807 F C -2.013 173.887 175.800 0.166 0.000 1.187 807 F CA -1.732 56.313 58.000 0.076 0.000 0.910 807 F CB 1.140 40.144 39.000 0.007 0.000 1.411 807 F HN 0.496 nan 8.300 nan 0.000 0.492 808 L N 1.518 122.990 121.223 0.414 0.000 2.354 808 L HA 0.878 5.222 4.340 0.006 0.000 0.264 808 L C -1.655 175.501 176.870 0.476 0.000 1.008 808 L CA -0.908 54.093 54.840 0.270 0.000 0.819 808 L CB 2.369 44.513 42.059 0.142 0.000 1.339 808 L HN 0.821 nan 8.230 nan 0.000 0.420 809 F N 0.178 120.203 119.950 0.125 0.000 2.678 809 F HA 0.538 5.069 4.527 0.007 0.000 0.308 809 F C -1.192 174.653 175.800 0.075 0.000 1.118 809 F CA -0.864 57.214 58.000 0.128 0.000 0.959 809 F CB 1.232 40.330 39.000 0.163 0.000 1.305 809 F HN 0.495 nan 8.300 nan 0.000 0.443 810 E N 3.582 123.864 120.200 0.138 0.000 2.197 810 E HA 0.398 4.752 4.350 0.006 0.000 0.281 810 E C -0.853 175.798 176.600 0.086 0.000 0.995 810 E CA -0.884 55.540 56.400 0.040 0.000 0.808 810 E CB 0.971 30.713 29.700 0.069 0.000 1.093 810 E HN 0.573 nan 8.360 nan 0.000 0.394 811 M N 3.208 122.819 119.600 0.019 0.000 2.471 811 M HA 0.220 4.704 4.480 0.006 0.000 0.309 811 M C 0.936 177.269 176.300 0.054 0.000 1.186 811 M CA -0.146 55.186 55.300 0.053 0.000 1.008 811 M CB 0.973 33.582 32.600 0.015 0.000 1.551 811 M HN 0.477 nan 8.290 nan 0.000 0.477 812 K N 0.469 120.904 120.400 0.058 0.000 2.097 812 K HA -0.082 4.242 4.320 0.006 0.000 0.206 812 K C 0.732 177.367 176.600 0.058 0.000 1.049 812 K CA 1.197 57.517 56.287 0.055 0.000 0.933 812 K CB 0.098 32.629 32.500 0.052 0.000 0.717 812 K HN 0.814 nan 8.250 nan 0.000 0.442 813 S N -2.173 113.564 115.700 0.060 0.000 2.705 813 S HA 0.210 4.683 4.470 0.006 0.000 0.280 813 S C 0.337 175.005 174.600 0.113 0.000 1.174 813 S CA -0.995 57.260 58.200 0.091 0.000 0.823 813 S CB 0.353 63.606 63.200 0.087 0.000 1.162 813 S HN 0.095 nan 8.310 nan 0.000 0.487 814 F N 1.347 121.307 119.950 0.015 0.000 2.186 814 F HA 0.072 4.603 4.527 0.006 0.000 0.299 814 F C 2.289 178.075 175.800 -0.023 0.000 1.090 814 F CA 2.175 60.179 58.000 0.007 0.000 1.307 814 F CB -0.210 38.793 39.000 0.005 0.000 1.019 814 F HN 0.784 nan 8.300 nan 0.000 0.489 815 E N 0.650 120.856 120.200 0.011 0.000 2.085 815 E HA -0.177 4.177 4.350 0.006 0.000 0.194 815 E C 2.228 178.744 176.600 -0.140 0.000 0.994 815 E CA 1.511 57.859 56.400 -0.087 0.000 0.801 815 E CB -0.557 29.161 29.700 0.031 0.000 0.743 815 E HN 0.446 nan 8.360 nan 0.000 0.453 816 A N 0.494 123.272 122.820 -0.070 0.000 1.898 816 A HA -0.054 4.269 4.320 0.006 0.000 0.216 816 A C 2.392 179.920 177.584 -0.094 0.000 1.181 816 A CA 1.958 53.964 52.037 -0.050 0.000 0.620 816 A CB -0.926 18.075 19.000 0.002 0.000 0.819 816 A HN 0.339 nan 8.150 nan 0.000 0.442 817 A N -0.125 122.612 122.820 -0.138 0.000 1.908 817 A HA -0.199 4.125 4.320 0.006 0.000 0.218 817 A C 2.167 179.588 177.584 -0.272 0.000 1.181 817 A CA 2.022 53.957 52.037 -0.170 0.000 0.627 817 A CB -0.491 18.429 19.000 -0.134 0.000 0.818 817 A HN 0.526 nan 8.150 nan 0.000 0.445 818 K N -0.238 119.882 120.400 -0.467 0.000 2.057 818 K HA -0.202 4.122 4.320 0.006 0.000 0.207 818 K C 2.132 178.536 176.600 -0.326 0.000 1.049 818 K CA 1.906 57.898 56.287 -0.491 0.000 0.931 818 K CB -0.186 31.924 32.500 -0.649 0.000 0.714 818 K HN 0.417 nan 8.250 nan 0.000 0.440 819 K N 0.885 121.137 120.400 -0.246 0.000 2.057 819 K HA -0.063 4.261 4.320 0.006 0.000 0.206 819 K C 2.222 178.729 176.600 -0.154 0.000 1.050 819 K CA 0.780 56.947 56.287 -0.200 0.000 0.935 819 K CB -0.094 32.376 32.500 -0.051 0.000 0.715 819 K HN 0.136 nan 8.250 nan 0.000 0.439 820 L N 0.514 121.687 121.223 -0.082 0.000 1.955 820 L HA -0.247 4.097 4.340 0.006 0.000 0.213 820 L C 2.267 179.114 176.870 -0.039 0.000 1.072 820 L CA 1.826 56.657 54.840 -0.014 0.000 0.755 820 L CB -0.233 41.847 42.059 0.034 0.000 0.888 820 L HN 0.395 nan 8.230 nan 0.000 0.432 821 M N -0.959 118.593 119.600 -0.081 0.000 2.358 821 M HA -0.221 4.263 4.480 0.006 0.000 0.264 821 M C 1.577 177.817 176.300 -0.101 0.000 1.064 821 M CA 1.545 56.803 55.300 -0.071 0.000 1.093 821 M CB -0.136 32.410 32.600 -0.090 0.000 1.401 821 M HN 0.307 nan 8.290 nan 0.000 0.440 822 E N -1.633 118.446 120.200 -0.202 0.000 2.472 822 E HA 0.003 4.356 4.350 0.006 0.000 0.196 822 E C 0.269 176.740 176.600 -0.215 0.000 1.033 822 E CA 0.326 56.575 56.400 -0.250 0.000 0.886 822 E CB 0.310 29.790 29.700 -0.367 0.000 0.944 822 E HN 0.648 nan 8.360 nan 0.000 0.492 823 H N -0.121 118.940 119.070 -0.014 0.000 2.467 823 H HA 0.260 4.820 4.556 0.006 0.000 0.275 823 H C -0.382 174.948 175.328 0.003 0.000 1.131 823 H CA -0.454 55.591 56.048 -0.005 0.000 0.989 823 H CB 0.451 30.211 29.762 -0.004 0.000 1.696 823 H HN -0.109 nan 8.280 nan 0.000 0.574 824 L N 1.048 122.326 121.223 0.093 0.000 2.325 824 L HA 0.241 4.585 4.340 0.006 0.000 0.279 824 L C 0.866 177.765 176.870 0.048 0.000 1.054 824 L CA -0.537 54.340 54.840 0.061 0.000 0.804 824 L CB 1.366 43.449 42.059 0.040 0.000 1.200 824 L HN 0.173 nan 8.230 nan 0.000 0.436 825 K N 1.585 122.007 120.400 0.035 0.000 2.335 825 K HA 0.135 4.459 4.320 0.006 0.000 0.195 825 K C 1.295 177.904 176.600 0.015 0.000 1.058 825 K CA 0.523 56.825 56.287 0.024 0.000 0.988 825 K CB 0.558 33.069 32.500 0.019 0.000 0.880 825 K HN 0.426 nan 8.250 nan 0.000 0.513 826 V N 1.011 120.932 119.914 0.012 0.000 2.627 826 V HA 0.008 4.131 4.120 0.006 0.000 0.239 826 V C 1.123 177.220 176.094 0.006 0.000 1.077 826 V CA 0.232 62.535 62.300 0.005 0.000 1.103 826 V CB 0.076 31.899 31.823 -0.001 0.000 0.802 826 V HN 0.102 nan 8.190 nan 0.000 0.482 827 C N 2.007 121.312 119.300 0.009 0.000 2.657 827 C HA 0.346 4.809 4.460 0.006 0.000 0.420 827 C C 0.917 175.912 174.990 0.008 0.000 1.323 827 C CA -0.078 58.945 59.018 0.008 0.000 1.894 827 C CB -0.725 27.024 27.740 0.014 0.000 2.681 827 C HN 0.478 nan 8.230 nan 0.000 0.613 828 T N 4.117 118.672 114.554 0.003 0.000 2.771 828 T HA 0.309 4.662 4.350 0.006 0.000 0.281 828 T C -0.069 174.631 174.700 0.001 0.000 0.982 828 T CA -0.382 61.720 62.100 0.002 0.000 0.978 828 T CB 0.740 69.608 68.868 -0.000 0.000 0.930 828 T HN 0.518 nan 8.240 nan 0.000 0.447 829 L N 3.703 124.927 121.223 0.001 0.000 2.530 829 L HA 0.488 4.831 4.340 0.006 0.000 0.273 829 L C 0.189 177.063 176.870 0.006 0.000 1.141 829 L CA 0.153 54.994 54.840 0.001 0.000 0.905 829 L CB -0.330 41.725 42.059 -0.007 0.000 1.202 829 L HN 0.918 nan 8.230 nan 0.000 0.473 830 A N 3.720 126.546 122.820 0.009 0.000 2.590 830 A HA 0.510 4.834 4.320 0.006 0.000 0.294 830 A C -0.765 176.829 177.584 0.017 0.000 1.046 830 A CA -0.427 51.617 52.037 0.012 0.000 0.684 830 A CB 0.957 19.958 19.000 0.003 0.000 1.279 830 A HN 0.463 nan 8.150 nan 0.000 0.415 831 V N -0.302 119.628 119.914 0.027 0.000 3.441 831 V HA 0.908 5.031 4.120 0.006 0.000 0.300 831 V C 0.655 176.753 176.094 0.006 0.000 1.062 831 V CA 0.552 62.874 62.300 0.037 0.000 1.064 831 V CB 0.832 32.695 31.823 0.068 0.000 1.197 831 V HN 2.930 nan 8.190 nan 0.000 0.451 832 S N 0.007 115.707 115.700 -0.001 0.000 4.040 832 S HA 0.011 4.485 4.470 0.006 0.000 0.642 832 S C -0.972 173.567 174.600 -0.102 0.000 1.461 832 S CA 0.643 58.811 58.200 -0.055 0.000 1.622 832 S CB -1.236 61.928 63.200 -0.060 0.000 0.325 832 S HN 2.604 nan 8.310 nan 0.000 1.782 833 L N -1.883 119.227 121.223 -0.188 0.000 2.999 833 L HA 0.804 5.147 4.340 0.006 0.000 0.274 833 L C 0.915 177.481 176.870 -0.506 0.000 1.044 833 L CA -0.057 54.595 54.840 -0.314 0.000 0.943 833 L CB 0.721 42.552 42.059 -0.380 0.000 1.522 833 L HN 2.303 nan 8.230 nan 0.000 0.400 834 G N -0.573 107.764 108.800 -0.771 0.000 2.179 834 G HA2 -0.211 3.752 3.960 0.006 0.000 0.257 834 G HA3 -0.211 3.752 3.960 0.006 0.000 0.257 834 G C 0.262 174.831 174.900 -0.551 0.000 1.010 834 G CA 0.290 44.597 45.100 -1.321 0.000 0.736 834 G HN 0.822 nan 8.290 nan 0.000 0.513 835 C N -0.803 118.336 119.300 -0.269 0.000 2.403 835 C HA 0.501 4.965 4.460 0.006 0.000 0.361 835 C C 2.511 177.517 174.990 0.028 0.000 1.274 835 C CA -0.114 58.841 59.018 -0.105 0.000 2.433 835 C CB 1.126 28.815 27.740 -0.086 0.000 2.323 835 C HN 0.848 nan 8.230 nan 0.000 0.614 836 V N -0.222 119.668 119.914 -0.040 0.000 2.626 836 V HA -0.026 4.098 4.120 0.006 0.000 0.252 836 V C 0.728 176.818 176.094 -0.007 0.000 1.067 836 V CA 1.718 63.991 62.300 -0.045 0.000 1.081 836 V CB -1.087 30.622 31.823 -0.189 0.000 0.686 836 V HN 0.934 nan 8.190 nan 0.000 0.468 837 D N -0.240 120.158 120.400 -0.004 0.000 2.442 837 D HA 0.246 4.890 4.640 0.006 0.000 0.254 837 D C -0.447 175.862 176.300 0.014 0.000 1.069 837 D CA -0.459 53.542 54.000 0.002 0.000 1.017 837 D CB 1.394 42.188 40.800 -0.009 0.000 1.172 837 D HN 0.141 nan 8.370 nan 0.000 0.561 838 T N 0.903 115.463 114.554 0.010 0.000 2.749 838 T HA 0.390 4.743 4.350 0.006 0.000 0.295 838 T C -0.074 174.619 174.700 -0.010 0.000 0.936 838 T CA -0.488 61.615 62.100 0.006 0.000 1.060 838 T CB 0.204 69.077 68.868 0.009 0.000 0.904 838 T HN 0.143 nan 8.240 nan 0.000 0.500 839 L N 3.731 124.938 121.223 -0.028 0.000 2.331 839 L HA 0.705 5.048 4.340 0.006 0.000 0.275 839 L C -0.187 176.666 176.870 -0.029 0.000 1.022 839 L CA -0.633 54.189 54.840 -0.031 0.000 0.812 839 L CB 1.485 43.515 42.059 -0.049 0.000 1.257 839 L HN 0.620 nan 8.230 nan 0.000 0.435 840 I N 0.995 121.559 120.570 -0.011 0.000 2.769 840 I HA 0.568 4.742 4.170 0.006 0.000 0.298 840 I C -1.176 174.947 176.117 0.010 0.000 1.128 840 I CA -0.163 61.138 61.300 0.001 0.000 1.031 840 I CB 1.968 39.981 38.000 0.022 0.000 1.235 840 I HN 0.629 nan 8.210 nan 0.000 0.423 841 E N 4.065 124.274 120.200 0.016 0.000 2.407 841 E HA 0.243 4.596 4.350 0.006 0.000 0.279 841 E C -1.964 174.674 176.600 0.063 0.000 1.012 841 E CA -0.715 55.711 56.400 0.044 0.000 0.800 841 E CB 2.047 31.774 29.700 0.045 0.000 1.276 841 E HN 0.706 nan 8.360 nan 0.000 0.452 842 H N 3.650 122.718 119.070 -0.005 0.000 2.786 842 H HA 0.386 4.945 4.556 0.006 0.000 0.284 842 H C -2.150 173.202 175.328 0.040 0.000 1.104 842 H CA -1.881 54.164 56.048 -0.006 0.000 1.339 842 H CB 1.521 31.283 29.762 0.000 0.000 1.427 842 H HN 0.191 nan 8.280 nan 0.000 0.497 843 P HA -0.169 nan 4.420 nan 0.000 0.215 843 P C 1.321 178.583 177.300 -0.063 0.000 1.153 843 P CA 1.917 64.975 63.100 -0.069 0.000 0.853 843 P CB 0.188 31.794 31.700 -0.157 0.000 0.788 844 A N 0.028 122.687 122.820 -0.267 0.000 1.940 844 A HA -0.186 4.138 4.320 0.006 0.000 0.219 844 A C 2.133 179.768 177.584 0.086 0.000 1.176 844 A CA 2.461 54.441 52.037 -0.093 0.000 0.631 844 A CB -1.360 17.572 19.000 -0.113 0.000 0.814 844 A HN 0.376 nan 8.150 nan 0.000 0.446 845 S N -3.000 112.846 115.700 0.244 0.000 2.578 845 S HA 0.512 4.986 4.470 0.006 0.000 0.231 845 S C 0.929 175.630 174.600 0.169 0.000 0.994 845 S CA 0.183 58.526 58.200 0.239 0.000 0.956 845 S CB 0.020 63.404 63.200 0.306 0.000 0.870 845 S HN 0.447 nan 8.310 nan 0.000 0.494 846 M N 1.016 120.709 119.600 0.155 0.000 2.784 846 M HA 0.193 4.677 4.480 0.006 0.000 0.189 846 M C 2.196 178.557 176.300 0.102 0.000 1.961 846 M CA 0.716 56.088 55.300 0.121 0.000 1.722 846 M CB -0.661 32.020 32.600 0.134 0.000 1.182 846 M HN 0.212 nan 8.290 nan 0.000 0.783 847 T N -1.285 113.358 114.554 0.149 0.000 2.760 847 T HA -0.197 4.157 4.350 0.006 0.000 0.269 847 T C 0.909 175.566 174.700 -0.072 0.000 1.047 847 T CA 1.932 64.119 62.100 0.145 0.000 1.139 847 T CB -0.593 68.477 68.868 0.336 0.000 0.855 847 T HN 0.457 nan 8.240 nan 0.000 0.471 848 H N -0.260 118.803 119.070 -0.012 0.000 2.512 848 H HA 0.750 5.310 4.556 0.006 0.000 0.276 848 H C 1.826 177.126 175.328 -0.047 0.000 1.126 848 H CA -0.143 55.873 56.048 -0.053 0.000 1.060 848 H CB 0.041 29.777 29.762 -0.043 0.000 1.646 848 H HN 0.450 nan 8.280 nan 0.000 0.571 849 A N 0.737 123.579 122.820 0.037 0.000 1.930 849 A HA -0.014 4.309 4.320 0.006 0.000 0.217 849 A C 2.326 179.901 177.584 -0.016 0.000 1.175 849 A CA 1.497 53.547 52.037 0.023 0.000 0.627 849 A CB -0.537 18.481 19.000 0.029 0.000 0.815 849 A HN 0.443 nan 8.150 nan 0.000 0.443 850 A N -0.553 122.234 122.820 -0.055 0.000 2.119 850 A HA 0.331 4.654 4.320 0.006 0.000 0.216 850 A C 0.959 178.494 177.584 -0.082 0.000 1.152 850 A CA 0.343 52.332 52.037 -0.079 0.000 0.708 850 A CB -0.592 18.341 19.000 -0.111 0.000 0.805 850 A HN 0.272 nan 8.150 nan 0.000 0.460 851 V N 3.122 122.994 119.914 -0.071 0.000 2.557 851 V HA 0.074 4.198 4.120 0.006 0.000 0.301 851 V C -1.995 174.081 176.094 -0.031 0.000 1.026 851 V CA -1.053 61.217 62.300 -0.049 0.000 1.137 851 V CB 0.128 31.953 31.823 0.003 0.000 0.917 851 V HN 0.350 nan 8.190 nan 0.000 0.484 852 P HA 0.038 nan 4.420 nan 0.000 0.264 852 P C 0.923 178.213 177.300 -0.017 0.000 1.193 852 P CA 0.059 63.142 63.100 -0.029 0.000 0.763 852 P CB 0.674 32.356 31.700 -0.030 0.000 0.810 853 E N 3.025 123.215 120.200 -0.017 0.000 2.136 853 E HA -0.253 4.100 4.350 0.006 0.000 0.202 853 E C 1.469 178.064 176.600 -0.009 0.000 1.019 853 E CA 1.488 57.880 56.400 -0.013 0.000 0.819 853 E CB -0.252 29.439 29.700 -0.016 0.000 0.739 853 E HN 0.544 nan 8.360 nan 0.000 0.458 854 N N 0.662 119.357 118.700 -0.009 0.000 2.043 854 N HA -0.199 4.545 4.740 0.006 0.000 0.193 854 N C 2.271 177.781 175.510 0.000 0.000 1.037 854 N CA 1.735 54.782 53.050 -0.005 0.000 0.851 854 N CB -0.455 38.027 38.487 -0.007 0.000 1.027 854 N HN 0.298 nan 8.380 nan 0.000 0.422 855 I N -0.661 119.910 120.570 0.002 0.000 2.928 855 I HA -0.002 4.171 4.170 0.006 0.000 0.266 855 I C 2.346 178.472 176.117 0.015 0.000 1.234 855 I CA 0.767 62.074 61.300 0.011 0.000 1.483 855 I CB -0.156 37.853 38.000 0.014 0.000 1.097 855 I HN -0.007 nan 8.210 nan 0.000 0.455 856 M N 0.386 119.992 119.600 0.009 0.000 2.156 856 M HA -0.082 4.402 4.480 0.006 0.000 0.264 856 M C 2.431 178.731 176.300 -0.000 0.000 1.067 856 M CA 1.446 56.751 55.300 0.009 0.000 1.131 856 M CB -0.352 32.252 32.600 0.006 0.000 1.368 856 M HN 0.151 nan 8.290 nan 0.000 0.416 857 R N 1.010 121.509 120.500 -0.001 0.000 2.097 857 R HA -0.162 4.182 4.340 0.006 0.000 0.236 857 R C 1.837 178.138 176.300 0.002 0.000 1.135 857 R CA 1.889 57.988 56.100 -0.002 0.000 0.934 857 R CB -0.596 29.703 30.300 -0.001 0.000 0.846 857 R HN 0.443 nan 8.270 nan 0.000 0.431 858 K N 0.842 121.246 120.400 0.006 0.000 2.486 858 K HA -0.089 4.235 4.320 0.006 0.000 0.194 858 K C 1.718 178.325 176.600 0.013 0.000 1.033 858 K CA 0.684 56.977 56.287 0.010 0.000 1.004 858 K CB 0.159 32.668 32.500 0.013 0.000 0.798 858 K HN 0.515 nan 8.250 nan 0.000 0.495 859 Q N -0.388 119.419 119.800 0.011 0.000 2.403 859 Q HA 0.089 4.433 4.340 0.006 0.000 0.203 859 Q C 0.647 176.644 176.000 -0.004 0.000 0.932 859 Q CA 0.521 56.329 55.803 0.008 0.000 0.945 859 Q CB 0.123 28.867 28.738 0.011 0.000 1.045 859 Q HN 0.141 nan 8.270 nan 0.000 0.511 860 G N 1.910 110.708 108.800 -0.004 0.000 2.295 860 G HA2 -0.250 3.713 3.960 0.006 0.000 0.287 860 G HA3 -0.250 3.713 3.960 0.006 0.000 0.287 860 G C -0.234 174.653 174.900 -0.022 0.000 1.055 860 G CA 0.209 45.306 45.100 -0.005 0.000 0.922 860 G HN 0.454 nan 8.290 nan 0.000 0.503 861 I N 1.367 121.913 120.570 -0.041 0.000 2.354 861 I HA 0.547 4.721 4.170 0.006 0.000 0.292 861 I C 0.781 176.865 176.117 -0.055 0.000 0.989 861 I CA -0.172 61.084 61.300 -0.073 0.000 1.188 861 I CB 1.721 39.651 38.000 -0.118 0.000 1.342 861 I HN 0.327 nan 8.210 nan 0.000 0.457 862 T N 2.128 116.647 114.554 -0.058 0.000 2.916 862 T HA 0.453 4.807 4.350 0.006 0.000 0.292 862 T C -2.367 172.322 174.700 -0.018 0.000 1.064 862 T CA -1.994 60.090 62.100 -0.025 0.000 1.011 862 T CB 1.977 70.845 68.868 -0.000 0.000 1.152 862 T HN 0.187 nan 8.240 nan 0.000 0.510 863 P HA 0.073 nan 4.420 nan 0.000 0.228 863 P C 0.559 178.075 177.300 0.361 0.000 1.151 863 P CA 0.685 63.937 63.100 0.253 0.000 0.770 863 P CB -0.005 31.804 31.700 0.182 0.000 0.786 864 E N -1.123 119.169 120.200 0.153 0.000 2.478 864 E HA 0.093 4.447 4.350 0.006 0.000 0.194 864 E C 0.370 176.961 176.600 -0.015 0.000 1.045 864 E CA 0.076 56.536 56.400 0.101 0.000 0.868 864 E CB -0.236 29.506 29.700 0.069 0.000 0.885 864 E HN 0.269 nan 8.360 nan 0.000 0.505 865 L N 1.030 122.204 121.223 -0.081 0.000 2.326 865 L HA 0.350 4.693 4.340 0.006 0.000 0.278 865 L C -0.407 176.295 176.870 -0.280 0.000 1.092 865 L CA -0.749 53.977 54.840 -0.191 0.000 0.810 865 L CB 1.115 43.078 42.059 -0.161 0.000 1.153 865 L HN -0.152 nan 8.230 nan 0.000 0.439 866 V N 3.813 123.452 119.914 -0.458 0.000 2.588 866 V HA 0.436 4.560 4.120 0.006 0.000 0.304 866 V C -0.141 175.700 176.094 -0.422 0.000 1.042 866 V CA -0.689 61.323 62.300 -0.480 0.000 0.877 866 V CB 2.108 33.507 31.823 -0.708 0.000 0.996 866 V HN 0.686 nan 8.190 nan 0.000 0.425 867 R N 3.968 124.364 120.500 -0.173 0.000 2.346 867 R HA 0.680 5.024 4.340 0.006 0.000 0.311 867 R C -1.210 175.057 176.300 -0.056 0.000 0.983 867 R CA -0.501 55.553 56.100 -0.076 0.000 0.880 867 R CB 1.463 31.758 30.300 -0.009 0.000 1.100 867 R HN 0.766 nan 8.270 nan 0.000 0.453 868 I N 2.049 122.546 120.570 -0.122 0.000 2.530 868 I HA 0.239 4.413 4.170 0.006 0.000 0.297 868 I C -0.916 175.032 176.117 -0.281 0.000 1.011 868 I CA -0.325 60.867 61.300 -0.180 0.000 1.107 868 I CB 2.111 40.000 38.000 -0.185 0.000 1.285 868 I HN 0.532 nan 8.210 nan 0.000 0.436 869 S N 6.754 122.353 115.700 -0.169 0.000 2.577 869 S HA 0.415 4.888 4.470 0.006 0.000 0.294 869 S C -0.732 173.840 174.600 -0.046 0.000 1.161 869 S CA -0.570 57.543 58.200 -0.145 0.000 1.143 869 S CB 0.460 63.552 63.200 -0.180 0.000 0.991 869 S HN 0.400 nan 8.310 nan 0.000 0.475 870 V N 5.574 125.509 119.914 0.035 0.000 2.479 870 V HA 0.388 4.512 4.120 0.006 0.000 0.281 870 V C 1.519 177.764 176.094 0.252 0.000 1.031 870 V CA 0.272 62.650 62.300 0.131 0.000 1.038 870 V CB 0.491 32.433 31.823 0.199 0.000 0.981 870 V HN 0.892 nan 8.190 nan 0.000 0.478 871 G N 3.958 112.860 108.800 0.169 0.000 2.494 871 G HA2 0.433 4.396 3.960 0.006 0.000 0.270 871 G HA3 0.433 4.396 3.960 0.006 0.000 0.270 871 G C 0.574 175.474 174.900 0.001 0.000 1.423 871 G CA -0.339 44.865 45.100 0.173 0.000 1.055 871 G HN 0.933 nan 8.290 nan 0.000 0.536 872 I N -2.150 118.335 120.570 -0.143 0.000 3.891 872 I HA 0.392 4.565 4.170 0.006 0.000 0.331 872 I C -0.122 175.940 176.117 -0.091 0.000 1.406 872 I CA -0.383 60.799 61.300 -0.196 0.000 1.139 872 I CB -0.068 37.751 38.000 -0.302 0.000 1.056 872 I HN 0.116 nan 8.210 nan 0.000 0.399 873 E N 2.253 122.423 120.200 -0.051 0.000 2.442 873 E HA -0.030 4.324 4.350 0.006 0.000 0.260 873 E C 0.288 176.870 176.600 -0.031 0.000 1.148 873 E CA -0.044 56.336 56.400 -0.033 0.000 0.976 873 E CB 0.161 29.849 29.700 -0.021 0.000 0.967 873 E HN 0.289 nan 8.360 nan 0.000 0.454 874 N N 0.919 119.602 118.700 -0.029 0.000 2.365 874 N HA -0.097 4.646 4.740 0.006 0.000 0.265 874 N C 0.556 176.047 175.510 -0.032 0.000 1.288 874 N CA 0.073 53.106 53.050 -0.028 0.000 0.869 874 N CB 0.716 39.187 38.487 -0.027 0.000 1.071 874 N HN 0.354 nan 8.380 nan 0.000 0.480 875 V N 2.024 121.919 119.914 -0.031 0.000 2.392 875 V HA -0.233 3.891 4.120 0.006 0.000 0.249 875 V C 1.595 177.647 176.094 -0.071 0.000 1.059 875 V CA 1.763 64.040 62.300 -0.038 0.000 1.051 875 V CB -0.541 31.263 31.823 -0.033 0.000 0.658 875 V HN 0.565 nan 8.190 nan 0.000 0.455 876 D N 0.663 121.020 120.400 -0.072 0.000 2.123 876 D HA -0.178 4.465 4.640 0.006 0.000 0.196 876 D C 1.930 178.172 176.300 -0.097 0.000 0.992 876 D CA 1.754 55.697 54.000 -0.095 0.000 0.833 876 D CB -0.363 40.396 40.800 -0.069 0.000 0.954 876 D HN 0.475 nan 8.370 nan 0.000 0.455 877 D N 0.173 120.533 120.400 -0.066 0.000 2.178 877 D HA -0.056 4.588 4.640 0.006 0.000 0.202 877 D C 2.314 178.579 176.300 -0.059 0.000 0.974 877 D CA 0.338 54.306 54.000 -0.054 0.000 0.841 877 D CB -0.080 40.698 40.800 -0.036 0.000 0.953 877 D HN 0.315 nan 8.370 nan 0.000 0.478 878 I N 0.511 121.044 120.570 -0.062 0.000 2.286 878 I HA -0.169 4.005 4.170 0.006 0.000 0.245 878 I C 2.390 178.451 176.117 -0.094 0.000 1.104 878 I CA 0.549 61.818 61.300 -0.052 0.000 1.397 878 I CB -0.076 37.908 38.000 -0.027 0.000 1.072 878 I HN -0.091 nan 8.210 nan 0.000 0.417 879 I N 0.989 121.451 120.570 -0.179 0.000 2.179 879 I HA -0.304 3.870 4.170 0.006 0.000 0.242 879 I C 2.841 178.773 176.117 -0.308 0.000 1.088 879 I CA 1.470 62.538 61.300 -0.385 0.000 1.357 879 I CB -0.483 37.159 38.000 -0.597 0.000 1.051 879 I HN 0.185 nan 8.210 nan 0.000 0.409 880 A N 0.355 123.059 122.820 -0.194 0.000 1.883 880 A HA -0.319 4.004 4.320 0.006 0.000 0.217 880 A C 2.008 179.568 177.584 -0.040 0.000 1.186 880 A CA 2.376 54.352 52.037 -0.102 0.000 0.624 880 A CB -0.788 18.169 19.000 -0.072 0.000 0.822 880 A HN 0.452 nan 8.150 nan 0.000 0.444 881 D N -0.052 120.327 120.400 -0.034 0.000 2.106 881 D HA -0.160 4.484 4.640 0.006 0.000 0.191 881 D C 1.848 178.163 176.300 0.025 0.000 0.997 881 D CA 1.652 55.651 54.000 -0.001 0.000 0.834 881 D CB -0.292 40.507 40.800 -0.002 0.000 0.956 881 D HN 0.425 nan 8.370 nan 0.000 0.448 882 L N 0.120 121.358 121.223 0.025 0.000 2.012 882 L HA -0.165 4.178 4.340 0.006 0.000 0.210 882 L C 2.673 179.621 176.870 0.129 0.000 1.073 882 L CA 1.423 56.308 54.840 0.075 0.000 0.748 882 L CB -0.574 41.547 42.059 0.104 0.000 0.891 882 L HN 0.070 nan 8.230 nan 0.000 0.431 883 K N -0.001 120.497 120.400 0.162 0.000 2.032 883 K HA -0.272 4.051 4.320 0.006 0.000 0.209 883 K C 2.287 178.986 176.600 0.166 0.000 1.048 883 K CA 1.703 58.148 56.287 0.263 0.000 0.927 883 K CB -0.217 32.410 32.500 0.213 0.000 0.712 883 K HN 0.261 nan 8.250 nan 0.000 0.441 884 Q N 0.629 120.486 119.800 0.094 0.000 2.135 884 Q HA -0.172 4.172 4.340 0.006 0.000 0.204 884 Q C 1.667 177.711 176.000 0.072 0.000 0.981 884 Q CA 1.979 57.824 55.803 0.069 0.000 0.856 884 Q CB -0.187 28.575 28.738 0.039 0.000 0.902 884 Q HN 0.423 nan 8.270 nan 0.000 0.425 885 A N 0.534 123.402 122.820 0.079 0.000 2.067 885 A HA 0.071 4.394 4.320 0.006 0.000 0.217 885 A C 1.841 179.476 177.584 0.085 0.000 1.156 885 A CA 0.276 52.367 52.037 0.090 0.000 0.683 885 A CB -0.203 18.854 19.000 0.095 0.000 0.808 885 A HN 0.384 nan 8.150 nan 0.000 0.455 886 L N -0.512 120.757 121.223 0.076 0.000 2.715 886 L HA 0.145 4.489 4.340 0.006 0.000 0.238 886 L C 1.023 177.967 176.870 0.124 0.000 1.212 886 L CA 0.309 55.185 54.840 0.059 0.000 1.017 886 L CB -0.139 41.860 42.059 -0.100 0.000 1.269 886 L HN 0.384 nan 8.230 nan 0.000 0.452 887 E N -1.235 119.026 120.200 0.102 0.000 2.639 887 E HA 0.222 4.575 4.350 0.006 0.000 0.225 887 E C 0.367 177.002 176.600 0.059 0.000 0.921 887 E CA -0.191 56.261 56.400 0.087 0.000 1.184 887 E CB 0.754 30.504 29.700 0.083 0.000 1.160 887 E HN 0.286 nan 8.360 nan 0.000 0.547 888 L N 0.000 121.257 121.223 0.057 0.000 2.949 888 L HA 0.000 4.344 4.340 0.006 0.000 0.249 888 L CA 0.000 54.863 54.840 0.039 0.000 0.813 888 L CB 0.000 42.074 42.059 0.025 0.000 0.961 888 L HN 0.000 nan 8.230 nan 0.000 0.502