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 2h88_1_N DATA FIRST_RESID 10 DATA SEQUENCE TQYPVVDHEF DAVVVGAGGA GLRAAFGLSE AGFNTACVTK LFPTRSHTVA DATA SEQUENCE AQGGINAALG NMEDDNWRWH FYDTVKGSDW LGDQDAIHYM TEQAPAAVIE DATA SEQUENCE LENYGMPFSR TEEGKIYQRA FGGQSLQFGK GGQAHRCCCV ADRTGHSLLH DATA SEQUENCE TLYGRSLRYD TSYFVEYFAL DLLMENGECR GVIALCIEDG TIHRFRAKNT DATA SEQUENCE VIATGGYGRT YFSCTSAHTS TGDGTAMVTR AGLPCQDLEF VQFHPTGIYG DATA SEQUENCE AGCLITEGCR GEGGILINSQ GERFMERYAP VAKDLASRDV VSRSMTIEIR DATA SEQUENCE EGRGCGPEKD HVYLQLHHLP PQQLATRLPG ISETAMIFAG VDVTKEPIPV DATA SEQUENCE LPTVHYNMGG IPTNYKGQVI THVNGEDKVV PGLYACGEAA SASVHGANRL DATA SEQUENCE GANSLLDLVV FGRACALTIA ETCKPGEPVP SIKPNAGEES VANLDKLRFA DATA SEQUENCE DGTIRTSEAR LNMQKTMQSH AAVFRTGSIL QEGCEKLSQI YRDLAHLKTF DATA SEQUENCE DRGIVWNTDL VETLELQNLM LCALQTIYGA EARKESRGAH AREDYKLRID DATA SEQUENCE EFDYSKPLQG QQKRPFEEHW RKHTLSYVDV KSGKVTLKYR PVIDRTLNEE DATA SEQUENCE DCSSVPPAIR SY 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.709 174.700 0.015 0.000 1.109 10 T CA 0.000 62.120 62.100 0.033 0.000 1.349 10 T CB 0.000 68.874 68.868 0.010 0.000 0.612 11 Q N 0.146 119.963 119.800 0.028 0.000 2.230 11 Q HA 0.136 4.476 4.340 -0.000 0.000 0.202 11 Q C -0.583 175.265 176.000 -0.253 0.000 0.963 11 Q CA 0.931 56.672 55.803 -0.104 0.000 0.866 11 Q CB 0.006 28.691 28.738 -0.089 0.000 0.931 11 Q HN 0.671 nan 8.270 nan 0.000 0.452 12 Y N 1.271 121.580 120.300 0.015 0.000 2.345 12 Y HA 0.286 4.835 4.550 -0.000 0.000 0.331 12 Y C -2.030 173.863 175.900 -0.011 0.000 0.959 12 Y CA -3.076 55.030 58.100 0.009 0.000 1.204 12 Y CB 0.978 39.447 38.460 0.016 0.000 1.135 12 Y HN 0.010 nan 8.280 nan 0.000 0.477 13 P HA 0.121 nan 4.420 nan 0.000 0.271 13 P C -0.651 176.650 177.300 0.001 0.000 1.220 13 P CA 0.022 63.138 63.100 0.025 0.000 0.768 13 P CB 1.714 33.414 31.700 -0.001 0.000 0.848 14 V N 4.392 124.286 119.914 -0.033 0.000 2.472 14 V HA 0.209 4.329 4.120 -0.000 0.000 0.290 14 V C 0.447 176.442 176.094 -0.165 0.000 1.037 14 V CA -0.665 61.581 62.300 -0.090 0.000 0.908 14 V CB 1.959 33.751 31.823 -0.051 0.000 0.985 14 V HN 0.310 nan 8.190 nan 0.000 0.454 15 V N 3.983 123.717 119.914 -0.300 0.000 2.398 15 V HA 0.441 4.561 4.120 -0.000 0.000 0.286 15 V C -0.477 175.396 176.094 -0.367 0.000 1.026 15 V CA -0.662 61.426 62.300 -0.353 0.000 0.868 15 V CB 1.672 33.209 31.823 -0.476 0.000 0.982 15 V HN 0.812 nan 8.190 nan 0.000 0.443 16 D N 2.756 122.951 120.400 -0.342 0.000 2.163 16 D HA 0.508 5.148 4.640 -0.000 0.000 0.248 16 D C -0.390 175.644 176.300 -0.444 0.000 1.035 16 D CA -0.175 53.652 54.000 -0.289 0.000 0.872 16 D CB 1.074 41.783 40.800 -0.152 0.000 1.183 16 D HN 0.554 nan 8.370 nan 0.000 0.445 17 H N 0.658 119.628 119.070 -0.167 0.000 2.690 17 H HA 0.401 4.957 4.556 -0.000 0.000 0.368 17 H C -0.481 174.820 175.328 -0.044 0.000 1.150 17 H CA -0.538 55.453 56.048 -0.095 0.000 1.174 17 H CB 2.117 31.858 29.762 -0.034 0.000 1.684 17 H HN 0.296 nan 8.280 nan 0.000 0.538 18 E N 1.985 122.145 120.200 -0.067 0.000 2.199 18 E HA 0.406 4.756 4.350 -0.000 0.000 0.265 18 E C -1.183 175.228 176.600 -0.316 0.000 0.882 18 E CA -0.399 55.956 56.400 -0.076 0.000 0.759 18 E CB 1.901 31.546 29.700 -0.092 0.000 1.148 18 E HN 0.269 nan 8.360 nan 0.000 0.412 19 F N 0.501 120.514 119.950 0.106 0.000 2.629 19 F HA 0.213 4.740 4.527 0.000 0.000 0.316 19 F C 1.031 176.886 175.800 0.091 0.000 1.081 19 F CA -0.722 57.340 58.000 0.104 0.000 0.954 19 F CB 1.660 40.723 39.000 0.105 0.000 1.337 19 F HN 0.361 nan 8.300 nan 0.000 0.474 20 D N 0.726 121.315 120.400 0.315 0.000 2.123 20 D HA 0.165 4.805 4.640 -0.000 0.000 0.200 20 D C 0.181 176.613 176.300 0.220 0.000 0.976 20 D CA 1.177 55.337 54.000 0.267 0.000 0.831 20 D CB 0.225 41.248 40.800 0.372 0.000 0.974 20 D HN 0.405 nan 8.370 nan 0.000 0.469 21 A N -0.135 122.801 122.820 0.192 0.000 2.549 21 A HA 0.553 4.873 4.320 -0.000 0.000 0.297 21 A C -1.453 176.101 177.584 -0.050 0.000 1.061 21 A CA -0.598 51.455 52.037 0.026 0.000 0.690 21 A CB 2.257 21.189 19.000 -0.114 0.000 1.287 21 A HN -0.055 nan 8.150 nan 0.000 0.402 22 V N 2.253 122.098 119.914 -0.115 0.000 2.588 22 V HA 0.733 4.853 4.120 -0.000 0.000 0.304 22 V C -1.257 174.689 176.094 -0.247 0.000 1.042 22 V CA -0.429 61.724 62.300 -0.246 0.000 0.877 22 V CB 1.675 33.358 31.823 -0.232 0.000 0.996 22 V HN 0.889 nan 8.190 nan 0.000 0.425 23 V N 6.906 126.638 119.914 -0.303 0.000 2.417 23 V HA 0.494 4.614 4.120 -0.000 0.000 0.291 23 V C -0.242 175.694 176.094 -0.263 0.000 1.024 23 V CA -0.549 61.604 62.300 -0.245 0.000 0.861 23 V CB 1.921 33.604 31.823 -0.233 0.000 0.985 23 V HN 0.706 nan 8.190 nan 0.000 0.436 24 V N 4.183 123.972 119.914 -0.208 0.000 2.311 24 V HA 0.903 5.023 4.120 -0.000 0.000 0.275 24 V C 0.524 176.527 176.094 -0.151 0.000 1.022 24 V CA 0.294 62.470 62.300 -0.207 0.000 0.830 24 V CB 0.617 32.325 31.823 -0.192 0.000 1.012 24 V HN 1.256 nan 8.190 nan 0.000 0.452 25 G N 3.882 112.601 108.800 -0.134 0.000 2.653 25 G HA2 0.446 4.406 3.960 -0.000 0.000 0.656 25 G HA3 0.446 4.406 3.960 -0.000 0.000 0.656 25 G C -0.400 174.466 174.900 -0.057 0.000 1.419 25 G CA -0.163 44.884 45.100 -0.087 0.000 0.862 25 G HN 1.306 nan 8.290 nan 0.000 0.639 26 A N 0.946 123.746 122.820 -0.034 0.000 2.643 26 A HA 0.802 5.122 4.320 -0.000 0.000 0.295 26 A C 1.194 178.760 177.584 -0.031 0.000 1.065 26 A CA 1.112 53.146 52.037 -0.006 0.000 0.986 26 A CB -0.082 18.923 19.000 0.007 0.000 1.212 26 A HN 2.081 nan 8.150 nan 0.000 0.516 27 G N -0.836 107.951 108.800 -0.021 0.000 2.494 27 G HA2 0.412 4.372 3.960 -0.000 0.000 0.270 27 G HA3 0.412 4.372 3.960 -0.000 0.000 0.270 27 G C 1.155 176.056 174.900 0.002 0.000 1.423 27 G CA 0.183 45.275 45.100 -0.013 0.000 1.055 27 G HN 0.554 nan 8.290 nan 0.000 0.536 28 G N -0.378 108.432 108.800 0.016 0.000 2.442 28 G HA2 0.044 4.004 3.960 -0.000 0.000 0.219 28 G HA3 0.044 4.004 3.960 -0.000 0.000 0.219 28 G C 1.893 176.806 174.900 0.020 0.000 1.141 28 G CA 1.881 47.000 45.100 0.032 0.000 0.763 28 G HN 0.870 nan 8.290 nan 0.000 0.554 29 A N 0.837 123.669 122.820 0.022 0.000 1.872 29 A HA 0.241 4.561 4.320 -0.000 0.000 0.214 29 A C 2.733 180.292 177.584 -0.041 0.000 1.187 29 A CA 1.956 53.998 52.037 0.008 0.000 0.614 29 A CB -1.118 17.905 19.000 0.039 0.000 0.826 29 A HN 0.501 nan 8.150 nan 0.000 0.442 30 G N -0.003 108.776 108.800 -0.036 0.000 2.446 30 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 30 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 30 G C 1.572 176.434 174.900 -0.064 0.000 1.168 30 G CA 1.125 46.188 45.100 -0.061 0.000 0.771 30 G HN 0.414 nan 8.290 nan 0.000 0.551 31 L N -0.314 120.904 121.223 -0.008 0.000 2.046 31 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 31 L C 2.929 179.681 176.870 -0.196 0.000 1.077 31 L CA 1.305 56.177 54.840 0.053 0.000 0.747 31 L CB -0.336 41.823 42.059 0.167 0.000 0.896 31 L HN 0.150 nan 8.230 nan 0.000 0.432 32 R N 0.625 120.950 120.500 -0.293 0.000 2.081 32 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 32 R C 2.195 178.126 176.300 -0.616 0.000 1.131 32 R CA 1.667 57.385 56.100 -0.638 0.000 0.960 32 R CB -0.603 29.518 30.300 -0.299 0.000 0.856 32 R HN 0.325 nan 8.270 nan 0.000 0.436 33 A N 0.019 122.634 122.820 -0.340 0.000 1.898 33 A HA 0.010 4.330 4.320 -0.000 0.000 0.216 33 A C 2.345 179.740 177.584 -0.315 0.000 1.181 33 A CA 1.666 53.525 52.037 -0.297 0.000 0.620 33 A CB -0.997 17.878 19.000 -0.208 0.000 0.819 33 A HN 0.466 nan 8.150 nan 0.000 0.442 34 A N -0.027 122.636 122.820 -0.260 0.000 1.873 34 A HA 0.035 4.355 4.320 -0.000 0.000 0.215 34 A C 1.982 179.479 177.584 -0.145 0.000 1.186 34 A CA 1.639 53.561 52.037 -0.191 0.000 0.616 34 A CB -0.900 18.020 19.000 -0.134 0.000 0.823 34 A HN 1.046 nan 8.150 nan 0.000 0.442 35 F N 0.137 119.985 119.950 -0.171 0.000 2.407 35 F HA 0.243 4.769 4.527 -0.000 0.000 0.299 35 F C 1.911 177.436 175.800 -0.459 0.000 1.097 35 F CA 0.428 58.206 58.000 -0.371 0.000 1.422 35 F CB -1.139 37.609 39.000 -0.421 0.000 1.067 35 F HN 0.082 nan 8.300 nan 0.000 0.539 36 G N 1.763 110.273 108.800 -0.483 0.000 2.418 36 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.217 36 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.217 36 G C 1.713 176.507 174.900 -0.177 0.000 1.158 36 G CA 1.143 46.054 45.100 -0.315 0.000 0.771 36 G HN 0.461 nan 8.290 nan 0.000 0.545 37 L N 0.702 121.813 121.223 -0.186 0.000 2.056 37 L HA -0.066 4.274 4.340 -0.000 0.000 0.207 37 L C 3.210 180.136 176.870 0.094 0.000 1.078 37 L CA 1.236 56.018 54.840 -0.096 0.000 0.749 37 L CB -0.306 41.635 42.059 -0.197 0.000 0.901 37 L HN 0.162 nan 8.230 nan 0.000 0.433 38 S N -0.194 115.515 115.700 0.016 0.000 2.382 38 S HA -0.208 4.262 4.470 -0.000 0.000 0.228 38 S C 1.747 176.401 174.600 0.089 0.000 1.027 38 S CA 1.593 59.840 58.200 0.079 0.000 0.991 38 S CB -0.320 62.929 63.200 0.080 0.000 0.823 38 S HN 0.604 nan 8.310 nan 0.000 0.469 39 E N 1.375 121.541 120.200 -0.057 0.000 2.338 39 E HA 0.036 4.386 4.350 -0.000 0.000 0.197 39 E C 1.478 178.155 176.600 0.128 0.000 1.007 39 E CA 0.892 57.338 56.400 0.077 0.000 0.849 39 E CB -0.165 29.537 29.700 0.003 0.000 0.774 39 E HN 0.462 nan 8.360 nan 0.000 0.506 40 A N 0.760 123.664 122.820 0.140 0.000 2.307 40 A HA 0.444 4.764 4.320 -0.000 0.000 0.218 40 A C 1.719 179.376 177.584 0.121 0.000 1.228 40 A CA 0.434 52.583 52.037 0.185 0.000 0.857 40 A CB -0.202 18.978 19.000 0.300 0.000 0.897 40 A HN 0.498 nan 8.150 nan 0.000 0.495 41 G N -1.680 107.173 108.800 0.089 0.000 2.175 41 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.244 41 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.244 41 G C -0.071 174.742 174.900 -0.145 0.000 0.982 41 G CA 0.059 45.131 45.100 -0.048 0.000 0.641 41 G HN 0.321 nan 8.290 nan 0.000 0.527 42 F N 1.160 121.122 119.950 0.020 0.000 2.412 42 F HA 0.493 5.020 4.527 -0.000 0.000 0.348 42 F C 0.758 176.593 175.800 0.059 0.000 1.102 42 F CA -1.094 56.922 58.000 0.026 0.000 1.196 42 F CB 0.934 39.929 39.000 -0.007 0.000 1.144 42 F HN 0.060 nan 8.300 nan 0.000 0.541 43 N N 2.222 121.058 118.700 0.227 0.000 2.399 43 N HA 0.126 4.866 4.740 -0.000 0.000 0.259 43 N C -1.029 174.708 175.510 0.378 0.000 1.160 43 N CA 0.167 53.374 53.050 0.262 0.000 0.946 43 N CB 0.281 38.889 38.487 0.201 0.000 1.156 43 N HN 0.558 nan 8.380 nan 0.000 0.489 44 T N 1.927 116.638 114.554 0.262 0.000 2.863 44 T HA 0.756 5.106 4.350 -0.000 0.000 0.285 44 T C -0.580 173.956 174.700 -0.275 0.000 1.009 44 T CA -0.672 61.453 62.100 0.042 0.000 0.989 44 T CB 1.531 70.376 68.868 -0.038 0.000 1.004 44 T HN 0.563 nan 8.240 nan 0.000 0.455 45 A N 0.952 123.395 122.820 -0.628 0.000 2.337 45 A HA 0.684 5.004 4.320 -0.000 0.000 0.329 45 A C -0.310 176.902 177.584 -0.621 0.000 1.146 45 A CA -0.705 50.830 52.037 -0.836 0.000 0.800 45 A CB 0.850 19.007 19.000 -1.406 0.000 1.220 45 A HN 0.966 nan 8.150 nan 0.000 0.472 46 C N 3.374 122.300 119.300 -0.623 0.000 2.316 46 C HA 0.641 5.101 4.460 -0.000 0.000 0.324 46 C C -0.601 174.149 174.990 -0.400 0.000 1.226 46 C CA -0.307 58.383 59.018 -0.547 0.000 1.450 46 C CB -0.699 26.600 27.740 -0.735 0.000 2.123 46 C HN 0.657 nan 8.230 nan 0.000 0.454 47 V N 6.143 125.800 119.914 -0.428 0.000 2.383 47 V HA 0.642 4.762 4.120 -0.000 0.000 0.275 47 V C 0.508 176.485 176.094 -0.195 0.000 1.036 47 V CA 0.168 62.229 62.300 -0.399 0.000 0.889 47 V CB 1.492 32.906 31.823 -0.682 0.000 0.985 47 V HN 0.931 nan 8.190 nan 0.000 0.459 48 T N 3.544 118.059 114.554 -0.065 0.000 2.912 48 T HA 0.357 4.707 4.350 -0.000 0.000 0.299 48 T C 0.691 175.426 174.700 0.058 0.000 1.052 48 T CA -0.639 61.448 62.100 -0.021 0.000 0.996 48 T CB 1.639 70.504 68.868 -0.006 0.000 1.070 48 T HN 0.815 nan 8.240 nan 0.000 0.465 49 K N 3.654 124.075 120.400 0.035 0.000 2.432 49 K HA 0.260 4.580 4.320 -0.000 0.000 0.196 49 K C 0.304 176.981 176.600 0.128 0.000 1.038 49 K CA 0.460 56.808 56.287 0.101 0.000 0.986 49 K CB -0.024 32.544 32.500 0.113 0.000 0.782 49 K HN 0.450 nan 8.250 nan 0.000 0.485 50 L N 0.811 122.099 121.223 0.108 0.000 2.323 50 L HA 0.409 4.749 4.340 -0.000 0.000 0.265 50 L C -0.322 176.622 176.870 0.122 0.000 1.012 50 L CA -1.615 53.312 54.840 0.144 0.000 0.820 50 L CB 1.081 43.205 42.059 0.108 0.000 1.334 50 L HN -0.098 nan 8.230 nan 0.000 0.427 51 F N 3.146 123.128 119.950 0.053 0.000 2.607 51 F HA 0.128 4.655 4.527 0.000 0.000 0.374 51 F C -1.527 174.209 175.800 -0.106 0.000 1.104 51 F CA -1.213 56.772 58.000 -0.026 0.000 1.296 51 F CB 0.677 39.652 39.000 -0.043 0.000 1.085 51 F HN 0.314 nan 8.300 nan 0.000 0.584 52 P HA -0.236 nan 4.420 nan 0.000 0.216 52 P C 1.370 178.356 177.300 -0.523 0.000 1.157 52 P CA 2.913 65.600 63.100 -0.688 0.000 0.880 52 P CB -0.293 30.971 31.700 -0.726 0.000 0.791 53 T N -3.934 110.222 114.554 -0.663 0.000 3.160 53 T HA 0.040 4.390 4.350 -0.000 0.000 0.257 53 T C 1.367 175.993 174.700 -0.124 0.000 1.147 53 T CA 0.293 62.145 62.100 -0.412 0.000 1.064 53 T CB -0.528 68.025 68.868 -0.524 0.000 0.949 53 T HN -0.032 nan 8.240 nan 0.000 0.526 54 R N 1.294 121.788 120.500 -0.010 0.000 2.317 54 R HA 0.336 4.676 4.340 -0.000 0.000 0.208 54 R C 0.725 177.054 176.300 0.048 0.000 0.914 54 R CA -0.085 56.058 56.100 0.072 0.000 1.060 54 R CB -0.397 29.986 30.300 0.140 0.000 1.015 54 R HN 0.377 nan 8.270 nan 0.000 0.498 55 S N 0.792 116.488 115.700 -0.006 0.000 2.576 55 S HA -0.054 4.416 4.470 -0.000 0.000 0.272 55 S C 1.166 175.802 174.600 0.059 0.000 1.352 55 S CA -0.235 57.980 58.200 0.024 0.000 1.021 55 S CB 0.663 63.854 63.200 -0.016 0.000 0.887 55 S HN 0.374 nan 8.310 nan 0.000 0.542 56 H N 1.821 120.891 119.070 0.000 0.000 2.457 56 H HA -0.077 4.479 4.556 -0.000 0.000 0.297 56 H C 1.875 177.208 175.328 0.009 0.000 1.092 56 H CA 2.191 58.241 56.048 0.002 0.000 1.309 56 H CB -0.511 29.241 29.762 -0.016 0.000 1.382 56 H HN 0.614 nan 8.280 nan 0.000 0.535 57 T N -0.769 113.765 114.554 -0.033 0.000 2.778 57 T HA -0.183 4.167 4.350 -0.000 0.000 0.269 57 T C 2.152 176.800 174.700 -0.087 0.000 1.050 57 T CA 1.241 63.307 62.100 -0.058 0.000 1.137 57 T CB -0.643 68.219 68.868 -0.011 0.000 0.860 57 T HN 0.242 nan 8.240 nan 0.000 0.468 58 V N 1.125 120.995 119.914 -0.073 0.000 2.720 58 V HA -0.049 4.071 4.120 -0.000 0.000 0.256 58 V C 2.319 178.416 176.094 0.005 0.000 1.082 58 V CA 1.616 63.910 62.300 -0.010 0.000 1.101 58 V CB -0.670 31.161 31.823 0.015 0.000 0.693 58 V HN 0.535 nan 8.190 nan 0.000 0.479 59 A N -0.564 122.170 122.820 -0.144 0.000 2.218 59 A HA 0.596 4.916 4.320 -0.000 0.000 0.209 59 A C 1.277 178.785 177.584 -0.127 0.000 1.168 59 A CA 0.629 52.571 52.037 -0.159 0.000 0.804 59 A CB -0.380 18.429 19.000 -0.319 0.000 0.834 59 A HN 0.692 nan 8.150 nan 0.000 0.482 60 A N -0.462 122.294 122.820 -0.108 0.000 2.445 60 A HA 0.436 4.756 4.320 -0.000 0.000 0.242 60 A C 0.749 178.352 177.584 0.032 0.000 1.075 60 A CA 0.162 52.183 52.037 -0.027 0.000 0.777 60 A CB 0.286 19.281 19.000 -0.009 0.000 1.013 60 A HN 0.571 nan 8.150 nan 0.000 0.493 61 Q N 1.810 121.652 119.800 0.070 0.000 2.642 61 Q HA 0.122 4.462 4.340 -0.000 0.000 0.202 61 Q C 2.153 178.228 176.000 0.124 0.000 0.845 61 Q CA 0.535 56.394 55.803 0.092 0.000 0.873 61 Q CB -0.071 28.724 28.738 0.095 0.000 1.190 61 Q HN 0.877 nan 8.270 nan 0.000 0.642 62 G N 0.600 109.519 108.800 0.198 0.000 2.446 62 G HA2 0.135 4.095 3.960 -0.000 0.000 0.217 62 G HA3 0.135 4.095 3.960 -0.000 0.000 0.217 62 G C 0.618 175.496 174.900 -0.037 0.000 1.168 62 G CA 1.028 46.284 45.100 0.260 0.000 0.771 62 G HN 0.532 nan 8.290 nan 0.000 0.551 63 G N -1.419 107.290 108.800 -0.152 0.000 2.352 63 G HA2 0.322 4.282 3.960 -0.000 0.000 0.283 63 G HA3 0.322 4.282 3.960 -0.000 0.000 0.283 63 G C -1.738 173.066 174.900 -0.160 0.000 1.308 63 G CA -0.268 44.748 45.100 -0.141 0.000 0.892 63 G HN 0.795 nan 8.290 nan 0.000 0.504 64 I N 0.461 120.982 120.570 -0.082 0.000 2.534 64 I HA 0.474 4.644 4.170 -0.000 0.000 0.288 64 I C -1.092 174.976 176.117 -0.081 0.000 1.077 64 I CA -1.104 60.170 61.300 -0.043 0.000 1.051 64 I CB 1.800 39.845 38.000 0.074 0.000 1.234 64 I HN 0.456 nan 8.210 nan 0.000 0.425 65 N N 6.193 124.841 118.700 -0.087 0.000 2.514 65 N HA 0.697 5.437 4.740 -0.000 0.000 0.277 65 N C -0.849 174.628 175.510 -0.055 0.000 1.126 65 N CA -0.195 52.769 53.050 -0.143 0.000 0.978 65 N CB 1.841 40.197 38.487 -0.220 0.000 1.106 65 N HN 0.702 nan 8.380 nan 0.000 0.461 66 A N 0.363 123.107 122.820 -0.127 0.000 2.532 66 A HA 0.603 4.923 4.320 -0.000 0.000 0.296 66 A C -0.666 176.880 177.584 -0.064 0.000 1.058 66 A CA -0.780 51.239 52.037 -0.030 0.000 0.729 66 A CB 0.688 19.656 19.000 -0.054 0.000 1.285 66 A HN 0.576 nan 8.150 nan 0.000 0.396 67 A N 2.507 125.343 122.820 0.025 0.000 3.048 67 A HA 0.462 4.782 4.320 -0.000 0.000 0.264 67 A C 0.845 178.414 177.584 -0.025 0.000 1.796 67 A CA -0.056 51.983 52.037 0.004 0.000 1.445 67 A CB -1.108 17.934 19.000 0.070 0.000 1.074 67 A HN 0.883 nan 8.150 nan 0.000 0.621 68 L N 0.695 121.881 121.223 -0.061 0.000 2.240 68 L HA 0.082 4.422 4.340 -0.000 0.000 0.211 68 L C 1.855 178.689 176.870 -0.061 0.000 1.106 68 L CA 0.822 55.619 54.840 -0.073 0.000 0.793 68 L CB -0.290 41.703 42.059 -0.110 0.000 0.927 68 L HN 0.780 nan 8.230 nan 0.000 0.446 69 G N 0.471 109.239 108.800 -0.053 0.000 2.198 69 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.257 69 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.257 69 G C 0.504 175.383 174.900 -0.034 0.000 1.042 69 G CA 0.449 45.527 45.100 -0.037 0.000 0.791 69 G HN 0.338 nan 8.290 nan 0.000 0.502 70 N N -0.427 118.245 118.700 -0.047 0.000 2.416 70 N HA 0.068 4.808 4.740 -0.000 0.000 0.177 70 N C 2.208 177.701 175.510 -0.027 0.000 1.036 70 N CA 1.258 54.284 53.050 -0.041 0.000 0.901 70 N CB -0.084 38.370 38.487 -0.056 0.000 0.976 70 N HN 0.475 nan 8.380 nan 0.000 0.444 71 M N -0.042 119.541 119.600 -0.029 0.000 2.615 71 M HA 0.181 4.661 4.480 -0.000 0.000 0.262 71 M C 0.513 176.800 176.300 -0.022 0.000 1.198 71 M CA 0.671 55.950 55.300 -0.035 0.000 1.165 71 M CB -0.095 32.466 32.600 -0.064 0.000 1.310 71 M HN 0.103 nan 8.290 nan 0.000 0.494 72 E N 0.005 120.212 120.200 0.012 0.000 2.429 72 E HA 0.260 4.610 4.350 -0.000 0.000 0.280 72 E C -1.768 174.863 176.600 0.051 0.000 1.068 72 E CA -0.538 55.884 56.400 0.036 0.000 0.837 72 E CB 1.029 30.769 29.700 0.066 0.000 1.357 72 E HN -0.124 nan 8.360 nan 0.000 0.455 73 D N 0.619 121.060 120.400 0.067 0.000 2.443 73 D HA 0.324 4.964 4.640 -0.000 0.000 0.239 73 D C -0.757 175.601 176.300 0.096 0.000 1.136 73 D CA 1.035 55.066 54.000 0.053 0.000 0.879 73 D CB 0.611 41.446 40.800 0.059 0.000 1.195 73 D HN 0.299 nan 8.370 nan 0.000 0.443 74 D N 0.472 120.833 120.400 -0.066 0.000 2.636 74 D HA 0.428 5.068 4.640 -0.000 0.000 0.275 74 D C -1.453 174.472 176.300 -0.624 0.000 1.130 74 D CA -0.671 53.227 54.000 -0.170 0.000 1.031 74 D CB 1.409 42.188 40.800 -0.034 0.000 1.451 74 D HN 0.211 nan 8.370 nan 0.000 0.505 75 N N 0.847 119.042 118.700 -0.840 0.000 2.406 75 N HA 0.057 4.797 4.740 -0.000 0.000 0.283 75 N C 0.771 175.964 175.510 -0.528 0.000 1.074 75 N CA -0.589 51.877 53.050 -0.974 0.000 0.916 75 N CB 0.932 38.229 38.487 -1.984 0.000 1.639 75 N HN 0.635 nan 8.380 nan 0.000 0.485 76 W N 4.211 125.351 121.300 -0.267 0.000 2.421 76 W HA -0.020 4.640 4.660 -0.000 0.000 0.270 76 W C 0.562 177.079 176.519 -0.003 0.000 1.233 76 W CA 0.253 57.559 57.345 -0.065 0.000 1.226 76 W CB -0.340 29.090 29.460 -0.050 0.000 1.121 76 W HN 0.439 nan 8.180 nan 0.000 0.579 77 R N -0.566 119.445 120.500 -0.816 0.000 2.235 77 R HA -0.103 4.237 4.340 -0.000 0.000 0.213 77 R C 1.925 178.233 176.300 0.013 0.000 1.059 77 R CA 1.600 57.368 56.100 -0.554 0.000 0.997 77 R CB -0.578 29.295 30.300 -0.711 0.000 0.884 77 R HN 0.103 nan 8.270 nan 0.000 0.462 78 W N 0.025 121.139 121.300 -0.309 0.000 2.476 78 W HA -0.019 4.641 4.660 -0.000 0.000 0.281 78 W C 2.017 178.597 176.519 0.102 0.000 1.230 78 W CA 0.467 57.624 57.345 -0.314 0.000 1.287 78 W CB -1.060 28.187 29.460 -0.356 0.000 1.108 78 W HN 0.305 nan 8.180 nan 0.000 0.567 79 H N -1.342 117.885 119.070 0.261 0.000 2.357 79 H HA -0.212 4.344 4.556 -0.000 0.000 0.301 79 H C 2.267 177.750 175.328 0.258 0.000 1.082 79 H CA 1.625 57.812 56.048 0.232 0.000 1.342 79 H CB -0.470 29.420 29.762 0.213 0.000 1.389 79 H HN -0.002 nan 8.280 nan 0.000 0.511 80 F N 0.876 120.967 119.950 0.234 0.000 2.065 80 F HA -0.328 4.199 4.527 0.000 0.000 0.298 80 F C 2.365 178.274 175.800 0.182 0.000 1.112 80 F CA 2.017 60.121 58.000 0.174 0.000 1.212 80 F CB -0.979 38.170 39.000 0.249 0.000 0.975 80 F HN 0.239 nan 8.300 nan 0.000 0.476 81 Y N 1.405 121.806 120.300 0.169 0.000 2.145 81 Y HA -0.228 4.322 4.550 -0.000 0.000 0.286 81 Y C 2.285 178.163 175.900 -0.038 0.000 1.145 81 Y CA 2.129 60.273 58.100 0.073 0.000 1.148 81 Y CB -0.829 37.874 38.460 0.406 0.000 0.981 81 Y HN 0.107 nan 8.280 nan 0.000 0.507 82 D N -0.656 119.803 120.400 0.099 0.000 2.149 82 D HA -0.174 4.466 4.640 -0.000 0.000 0.198 82 D C 2.085 178.309 176.300 -0.126 0.000 0.990 82 D CA 2.036 56.048 54.000 0.020 0.000 0.839 82 D CB -0.491 40.420 40.800 0.186 0.000 0.948 82 D HN 0.406 nan 8.370 nan 0.000 0.460 83 T N 0.461 114.943 114.554 -0.120 0.000 2.777 83 T HA -0.061 4.289 4.350 -0.000 0.000 0.266 83 T C 2.289 176.770 174.700 -0.365 0.000 1.040 83 T CA 0.584 62.585 62.100 -0.165 0.000 1.141 83 T CB -0.211 68.588 68.868 -0.114 0.000 0.868 83 T HN -0.025 nan 8.240 nan 0.000 0.444 84 V N 1.690 121.246 119.914 -0.597 0.000 2.307 84 V HA -0.153 3.967 4.120 -0.000 0.000 0.245 84 V C 2.518 177.956 176.094 -1.094 0.000 1.045 84 V CA 1.667 63.490 62.300 -0.796 0.000 1.024 84 V CB -0.523 30.773 31.823 -0.878 0.000 0.651 84 V HN 0.429 nan 8.190 nan 0.000 0.449 85 K N 0.354 120.093 120.400 -1.102 0.000 2.057 85 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 85 K C 2.157 178.409 176.600 -0.579 0.000 1.049 85 K CA 1.638 57.235 56.287 -1.150 0.000 0.931 85 K CB -0.617 31.440 32.500 -0.737 0.000 0.714 85 K HN 0.480 nan 8.250 nan 0.000 0.440 86 G N 0.541 109.151 108.800 -0.317 0.000 2.442 86 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.219 86 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.219 86 G C 1.439 176.250 174.900 -0.149 0.000 1.141 86 G CA 1.171 46.209 45.100 -0.103 0.000 0.763 86 G HN 0.513 nan 8.290 nan 0.000 0.554 87 S N -0.208 115.332 115.700 -0.268 0.000 2.603 87 S HA 0.022 4.492 4.470 -0.000 0.000 0.229 87 S C 1.035 175.508 174.600 -0.211 0.000 0.972 87 S CA 1.000 59.071 58.200 -0.215 0.000 0.935 87 S CB -0.057 63.003 63.200 -0.234 0.000 0.769 87 S HN 0.302 nan 8.310 nan 0.000 0.536 88 D N 0.578 120.830 120.400 -0.245 0.000 2.772 88 D HA -0.196 4.444 4.640 -0.000 0.000 0.233 88 D C -0.454 175.949 176.300 0.171 0.000 1.143 88 D CA 1.040 55.053 54.000 0.022 0.000 0.700 88 D CB -1.954 38.920 40.800 0.124 0.000 1.076 88 D HN 0.709 nan 8.370 nan 0.000 0.430 89 W N -2.388 118.858 121.300 -0.089 0.000 4.141 89 W HA -0.312 4.348 4.660 0.000 0.000 0.336 89 W C 1.137 177.604 176.519 -0.087 0.000 1.258 89 W CA 0.509 57.798 57.345 -0.093 0.000 0.747 89 W CB -2.000 27.394 29.460 -0.110 0.000 2.338 89 W HN 0.294 nan 8.180 nan 0.000 1.410 90 L N -0.120 121.072 121.223 -0.051 0.000 2.693 90 L HA 0.411 4.751 4.340 -0.000 0.000 0.235 90 L C 1.616 178.441 176.870 -0.075 0.000 1.127 90 L CA 1.286 56.054 54.840 -0.120 0.000 0.914 90 L CB 0.019 41.942 42.059 -0.227 0.000 1.193 90 L HN -0.040 nan 8.230 nan 0.000 0.502 91 G N -0.518 108.231 108.800 -0.085 0.000 2.467 91 G HA2 0.205 4.165 3.960 -0.000 0.000 0.257 91 G HA3 0.205 4.165 3.960 -0.000 0.000 0.257 91 G C -0.861 174.059 174.900 0.033 0.000 1.227 91 G CA -0.484 44.595 45.100 -0.035 0.000 0.835 91 G HN 0.090 nan 8.290 nan 0.000 0.556 92 D N 1.470 121.925 120.400 0.091 0.000 2.316 92 D HA 0.097 4.737 4.640 -0.000 0.000 0.245 92 D C 1.296 177.675 176.300 0.130 0.000 1.171 92 D CA 0.051 54.131 54.000 0.134 0.000 0.856 92 D CB 1.838 42.723 40.800 0.140 0.000 1.090 92 D HN 0.472 nan 8.370 nan 0.000 0.476 93 Q N 1.230 121.131 119.800 0.168 0.000 2.291 93 Q HA -0.140 4.200 4.340 -0.000 0.000 0.205 93 Q C 1.173 177.381 176.000 0.345 0.000 0.970 93 Q CA 0.890 56.862 55.803 0.282 0.000 0.876 93 Q CB 0.238 29.186 28.738 0.350 0.000 0.935 93 Q HN 0.503 nan 8.270 nan 0.000 0.455 94 D N 0.545 121.065 120.400 0.200 0.000 2.144 94 D HA -0.131 4.509 4.640 -0.000 0.000 0.200 94 D C 1.697 178.058 176.300 0.102 0.000 0.978 94 D CA 1.343 55.384 54.000 0.069 0.000 0.833 94 D CB -0.330 40.410 40.800 -0.100 0.000 0.961 94 D HN 0.159 nan 8.370 nan 0.000 0.470 95 A N 0.731 123.673 122.820 0.203 0.000 1.897 95 A HA 0.023 4.343 4.320 -0.000 0.000 0.215 95 A C 2.501 180.323 177.584 0.397 0.000 1.181 95 A CA 0.925 53.166 52.037 0.338 0.000 0.620 95 A CB -0.769 18.336 19.000 0.175 0.000 0.821 95 A HN 0.255 nan 8.150 nan 0.000 0.443 96 I N -1.202 119.548 120.570 0.299 0.000 2.286 96 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 96 I C 2.470 178.878 176.117 0.485 0.000 1.115 96 I CA 1.731 63.204 61.300 0.288 0.000 1.392 96 I CB -0.545 37.527 38.000 0.121 0.000 1.065 96 I HN 0.614 nan 8.210 nan 0.000 0.418 97 H N 0.011 119.365 119.070 0.473 0.000 2.319 97 H HA -0.308 4.248 4.556 -0.000 0.000 0.299 97 H C 2.423 177.778 175.328 0.046 0.000 1.092 97 H CA 2.031 58.252 56.048 0.289 0.000 1.302 97 H CB -0.152 29.665 29.762 0.091 0.000 1.373 97 H HN 0.341 nan 8.280 nan 0.000 0.497 98 Y N 0.617 120.947 120.300 0.049 0.000 2.145 98 Y HA -0.297 4.253 4.550 -0.000 0.000 0.286 98 Y C 2.879 178.698 175.900 -0.134 0.000 1.145 98 Y CA 2.001 60.035 58.100 -0.111 0.000 1.148 98 Y CB -0.199 38.257 38.460 -0.008 0.000 0.981 98 Y HN 0.271 nan 8.280 nan 0.000 0.507 99 M N -0.424 119.194 119.600 0.031 0.000 2.132 99 M HA -0.182 4.298 4.480 -0.000 0.000 0.263 99 M C 2.134 178.314 176.300 -0.200 0.000 1.065 99 M CA 2.372 57.585 55.300 -0.145 0.000 1.122 99 M CB -0.314 32.356 32.600 0.117 0.000 1.365 99 M HN 0.472 nan 8.290 nan 0.000 0.411 100 T N -2.441 112.041 114.554 -0.119 0.000 2.857 100 T HA -0.149 4.201 4.350 -0.000 0.000 0.266 100 T C 1.592 176.171 174.700 -0.202 0.000 1.048 100 T CA 1.463 63.482 62.100 -0.135 0.000 1.139 100 T CB -0.507 68.347 68.868 -0.023 0.000 0.874 100 T HN 0.601 nan 8.240 nan 0.000 0.455 101 E N 0.521 120.366 120.200 -0.592 0.000 2.106 101 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 101 E C 2.186 178.325 176.600 -0.768 0.000 0.984 101 E CA 0.751 56.359 56.400 -1.319 0.000 0.806 101 E CB -0.026 28.676 29.700 -1.665 0.000 0.750 101 E HN 0.370 nan 8.360 nan 0.000 0.458 102 Q N -0.320 119.097 119.800 -0.637 0.000 2.472 102 Q HA 0.044 4.384 4.340 -0.000 0.000 0.208 102 Q C 1.804 177.604 176.000 -0.334 0.000 0.958 102 Q CA 0.779 56.261 55.803 -0.535 0.000 0.932 102 Q CB 0.298 28.588 28.738 -0.747 0.000 1.007 102 Q HN 0.347 nan 8.270 nan 0.000 0.508 103 A N 1.885 124.559 122.820 -0.243 0.000 1.883 103 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 103 A C -0.408 177.120 177.584 -0.094 0.000 1.186 103 A CA 1.184 53.157 52.037 -0.106 0.000 0.624 103 A CB -1.419 17.614 19.000 0.055 0.000 0.822 103 A HN 0.257 nan 8.150 nan 0.000 0.444 104 P HA -0.125 nan 4.420 nan 0.000 0.215 104 P C 1.727 178.959 177.300 -0.114 0.000 1.153 104 P CA 1.988 65.032 63.100 -0.093 0.000 0.853 104 P CB -0.117 31.538 31.700 -0.076 0.000 0.788 105 A N -0.283 122.454 122.820 -0.137 0.000 1.969 105 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 105 A C 2.273 179.781 177.584 -0.126 0.000 1.169 105 A CA 1.875 53.834 52.037 -0.130 0.000 0.635 105 A CB -1.507 17.406 19.000 -0.145 0.000 0.810 105 A HN 0.189 nan 8.150 nan 0.000 0.445 106 A N -0.620 122.122 122.820 -0.130 0.000 1.898 106 A HA 0.053 4.373 4.320 -0.000 0.000 0.216 106 A C 2.184 179.725 177.584 -0.071 0.000 1.181 106 A CA 1.655 53.630 52.037 -0.103 0.000 0.620 106 A CB -0.763 18.175 19.000 -0.103 0.000 0.819 106 A HN 0.349 nan 8.150 nan 0.000 0.442 107 V N 0.073 119.948 119.914 -0.065 0.000 2.453 107 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 107 V C 2.378 178.429 176.094 -0.071 0.000 1.048 107 V CA 1.765 64.041 62.300 -0.040 0.000 1.049 107 V CB -0.617 31.136 31.823 -0.116 0.000 0.672 107 V HN 0.554 nan 8.190 nan 0.000 0.457 108 I N 0.128 120.632 120.570 -0.111 0.000 2.226 108 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 108 I C 2.597 178.637 176.117 -0.129 0.000 1.100 108 I CA 1.900 63.135 61.300 -0.108 0.000 1.374 108 I CB -0.291 37.648 38.000 -0.101 0.000 1.057 108 I HN 0.421 nan 8.210 nan 0.000 0.413 109 E N 1.261 121.349 120.200 -0.186 0.000 2.085 109 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 109 E C 2.327 178.548 176.600 -0.631 0.000 0.994 109 E CA 1.355 57.524 56.400 -0.385 0.000 0.801 109 E CB -0.042 29.450 29.700 -0.347 0.000 0.743 109 E HN 0.469 nan 8.360 nan 0.000 0.453 110 L N 0.800 121.852 121.223 -0.285 0.000 2.056 110 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 110 L C 2.858 179.793 176.870 0.109 0.000 1.078 110 L CA 1.061 55.864 54.840 -0.062 0.000 0.749 110 L CB -0.482 41.688 42.059 0.187 0.000 0.901 110 L HN 0.224 nan 8.230 nan 0.000 0.433 111 E N 0.990 121.311 120.200 0.203 0.000 2.072 111 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 111 E C 1.606 178.280 176.600 0.124 0.000 0.985 111 E CA 1.342 57.907 56.400 0.275 0.000 0.801 111 E CB -0.139 29.676 29.700 0.191 0.000 0.750 111 E HN 0.588 nan 8.360 nan 0.000 0.452 112 N N -0.776 117.934 118.700 0.016 0.000 2.520 112 N HA -0.109 4.631 4.740 -0.000 0.000 0.185 112 N C 1.253 176.844 175.510 0.135 0.000 1.068 112 N CA 0.263 53.332 53.050 0.032 0.000 0.911 112 N CB -0.037 38.438 38.487 -0.020 0.000 0.961 112 N HN 0.324 nan 8.380 nan 0.000 0.446 113 Y N -0.320 120.025 120.300 0.075 0.000 2.546 113 Y HA 0.089 4.639 4.550 -0.000 0.000 0.287 113 Y C 1.713 177.630 175.900 0.029 0.000 1.158 113 Y CA -0.213 57.913 58.100 0.044 0.000 1.307 113 Y CB 0.687 39.180 38.460 0.055 0.000 1.036 113 Y HN 0.119 nan 8.280 nan 0.000 0.532 114 G N 0.899 109.814 108.800 0.192 0.000 2.163 114 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.213 114 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.213 114 G C 0.164 175.115 174.900 0.085 0.000 0.991 114 G CA -0.222 44.948 45.100 0.118 0.000 0.653 114 G HN 0.263 nan 8.290 nan 0.000 0.518 115 M N 2.732 122.383 119.600 0.086 0.000 2.284 115 M HA 0.310 4.790 4.480 -0.000 0.000 0.351 115 M C -1.450 174.797 176.300 -0.090 0.000 1.443 115 M CA -0.802 54.455 55.300 -0.073 0.000 1.031 115 M CB 0.546 33.019 32.600 -0.212 0.000 1.893 115 M HN 0.021 nan 8.290 nan 0.000 0.456 116 P HA 0.083 nan 4.420 nan 0.000 0.220 116 P C -0.974 176.323 177.300 -0.005 0.000 1.806 116 P CA -0.053 63.036 63.100 -0.019 0.000 0.976 116 P CB -0.779 30.921 31.700 -0.001 0.000 1.952 117 F N 0.605 120.592 119.950 0.061 0.000 2.628 117 F HA -0.035 4.492 4.527 0.000 0.000 0.362 117 F C 1.703 177.546 175.800 0.071 0.000 1.148 117 F CA 0.883 58.925 58.000 0.069 0.000 1.352 117 F CB 0.019 39.056 39.000 0.061 0.000 1.081 117 F HN 0.078 nan 8.300 nan 0.000 0.605 118 S N 3.336 119.227 115.700 0.317 0.000 2.576 118 S HA 0.356 4.826 4.470 -0.000 0.000 0.272 118 S C 0.194 174.922 174.600 0.214 0.000 1.352 118 S CA -0.658 57.659 58.200 0.194 0.000 1.021 118 S CB 0.492 63.788 63.200 0.160 0.000 0.887 118 S HN 0.334 nan 8.310 nan 0.000 0.542 119 R N 0.771 121.341 120.500 0.116 0.000 2.854 119 R HA 0.524 4.864 4.340 -0.000 0.000 0.271 119 R C 0.157 176.516 176.300 0.097 0.000 0.994 119 R CA -0.663 55.505 56.100 0.114 0.000 0.945 119 R CB 1.259 31.603 30.300 0.073 0.000 1.194 119 R HN 0.823 nan 8.270 nan 0.000 0.476 120 T N -2.053 112.567 114.554 0.110 0.000 2.897 120 T HA 0.218 4.568 4.350 -0.000 0.000 0.278 120 T C 0.990 175.720 174.700 0.050 0.000 0.981 120 T CA -0.711 61.450 62.100 0.101 0.000 0.973 120 T CB 1.013 69.940 68.868 0.098 0.000 1.092 120 T HN 0.362 nan 8.240 nan 0.000 0.543 121 E N 0.364 120.587 120.200 0.039 0.000 2.265 121 E HA -0.111 4.239 4.350 -0.000 0.000 0.196 121 E C 1.544 178.156 176.600 0.019 0.000 0.996 121 E CA 1.047 57.460 56.400 0.022 0.000 0.832 121 E CB -0.052 29.659 29.700 0.017 0.000 0.756 121 E HN 0.782 nan 8.360 nan 0.000 0.491 122 E N -0.470 119.743 120.200 0.022 0.000 2.489 122 E HA 0.110 4.460 4.350 -0.000 0.000 0.193 122 E C 0.906 177.516 176.600 0.016 0.000 1.057 122 E CA 0.331 56.740 56.400 0.015 0.000 0.866 122 E CB 0.388 30.094 29.700 0.011 0.000 0.916 122 E HN 0.320 nan 8.360 nan 0.000 0.500 123 G N 1.890 110.705 108.800 0.024 0.000 2.157 123 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.248 123 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.248 123 G C 0.186 175.102 174.900 0.027 0.000 0.979 123 G CA 0.242 45.358 45.100 0.027 0.000 0.650 123 G HN 0.151 nan 8.290 nan 0.000 0.529 124 K N -0.558 119.855 120.400 0.022 0.000 2.240 124 K HA 0.688 5.008 4.320 -0.000 0.000 0.237 124 K C 0.736 177.342 176.600 0.011 0.000 1.027 124 K CA -1.013 55.275 56.287 0.002 0.000 0.937 124 K CB 1.073 33.564 32.500 -0.016 0.000 1.171 124 K HN 0.154 nan 8.250 nan 0.000 0.479 125 I N 2.252 122.789 120.570 -0.055 0.000 2.517 125 I HA -0.054 4.116 4.170 -0.000 0.000 0.285 125 I C -0.042 176.072 176.117 -0.004 0.000 1.106 125 I CA -0.094 61.155 61.300 -0.085 0.000 1.402 125 I CB -0.091 37.675 38.000 -0.389 0.000 1.399 125 I HN 0.429 nan 8.210 nan 0.000 0.535 126 Y N 7.711 128.001 120.300 -0.015 0.000 2.511 126 Y HA 0.144 4.694 4.550 0.000 0.000 0.332 126 Y C -0.222 175.685 175.900 0.011 0.000 1.177 126 Y CA -0.093 58.015 58.100 0.013 0.000 1.422 126 Y CB 0.411 38.901 38.460 0.051 0.000 1.271 126 Y HN 0.500 nan 8.280 nan 0.000 0.550 127 Q N 6.701 126.104 119.800 -0.661 0.000 2.356 127 Q HA 0.453 4.793 4.340 -0.000 0.000 0.270 127 Q C -1.006 174.573 176.000 -0.702 0.000 1.058 127 Q CA -1.153 54.336 55.803 -0.522 0.000 0.802 127 Q CB 2.504 31.090 28.738 -0.254 0.000 1.303 127 Q HN 0.765 nan 8.270 nan 0.000 0.444 128 R N 0.225 120.489 120.500 -0.393 0.000 2.782 128 R HA 0.857 5.197 4.340 -0.000 0.000 0.258 128 R C -0.562 175.763 176.300 0.043 0.000 1.055 128 R CA -0.846 55.188 56.100 -0.109 0.000 1.065 128 R CB 0.833 31.195 30.300 0.103 0.000 1.172 128 R HN 0.515 nan 8.270 nan 0.000 0.510 129 A N 0.835 123.715 122.820 0.101 0.000 2.366 129 A HA 0.544 4.864 4.320 -0.000 0.000 0.249 129 A C -0.971 176.714 177.584 0.169 0.000 1.084 129 A CA -0.045 51.952 52.037 -0.068 0.000 0.794 129 A CB 0.104 19.016 19.000 -0.146 0.000 1.034 129 A HN 0.546 nan 8.150 nan 0.000 0.491 130 F N -1.139 118.733 119.950 -0.129 0.000 2.668 130 F HA 0.530 5.057 4.527 -0.000 0.000 0.309 130 F C 0.720 176.459 175.800 -0.102 0.000 1.117 130 F CA -0.013 57.934 58.000 -0.089 0.000 0.951 130 F CB 1.579 40.535 39.000 -0.073 0.000 1.323 130 F HN 0.831 nan 8.300 nan 0.000 0.451 131 G N 0.836 109.543 108.800 -0.155 0.000 2.340 131 G HA2 0.413 4.373 3.960 -0.000 0.000 0.245 131 G HA3 0.413 4.373 3.960 -0.000 0.000 0.245 131 G C 0.792 175.641 174.900 -0.085 0.000 1.294 131 G CA 0.425 45.431 45.100 -0.158 0.000 0.896 131 G HN 1.733 nan 8.290 nan 0.000 0.522 132 G N 1.070 109.813 108.800 -0.095 0.000 2.143 132 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.248 132 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.248 132 G C 0.249 175.216 174.900 0.111 0.000 0.991 132 G CA 0.491 45.586 45.100 -0.009 0.000 0.689 132 G HN 0.848 nan 8.290 nan 0.000 0.522 133 Q N 0.116 119.959 119.800 0.072 0.000 2.337 133 Q HA 0.660 5.000 4.340 -0.000 0.000 0.266 133 Q C 0.039 176.067 176.000 0.047 0.000 1.023 133 Q CA 0.025 55.871 55.803 0.073 0.000 0.829 133 Q CB 2.127 30.882 28.738 0.028 0.000 1.306 133 Q HN 0.667 nan 8.270 nan 0.000 0.449 134 S N 1.798 117.538 115.700 0.067 0.000 2.697 134 S HA 0.700 5.170 4.470 -0.000 0.000 0.289 134 S C -0.760 173.804 174.600 -0.060 0.000 1.149 134 S CA -0.879 57.323 58.200 0.003 0.000 0.850 134 S CB 1.006 64.216 63.200 0.018 0.000 1.151 134 S HN 0.485 nan 8.310 nan 0.000 0.491 135 L N 1.207 122.308 121.223 -0.203 0.000 2.344 135 L HA 0.518 4.858 4.340 -0.000 0.000 0.272 135 L C 0.015 176.304 176.870 -0.968 0.000 1.035 135 L CA -0.838 53.694 54.840 -0.514 0.000 0.807 135 L CB 0.724 42.568 42.059 -0.359 0.000 1.237 135 L HN 0.803 nan 8.230 nan 0.000 0.442 136 Q N 2.759 121.234 119.800 -2.208 0.000 2.460 136 Q HA -0.244 4.096 4.340 -0.000 0.000 0.311 136 Q C -0.324 175.170 176.000 -0.844 0.000 1.396 136 Q CA 0.557 55.357 55.803 -1.672 0.000 0.838 136 Q CB -1.629 26.629 28.738 -0.800 0.000 1.140 136 Q HN 0.719 nan 8.270 nan 0.000 0.415 137 F N -1.159 118.299 119.950 -0.820 0.000 3.067 137 F HA -0.298 4.229 4.527 0.000 0.000 0.279 137 F C 1.468 176.778 175.800 -0.817 0.000 0.945 137 F CA 1.706 59.238 58.000 -0.779 0.000 0.948 137 F CB -1.892 36.710 39.000 -0.663 0.000 0.898 137 F HN 0.616 nan 8.300 nan 0.000 0.746 138 G N -0.721 107.917 108.800 -0.269 0.000 2.179 138 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.260 138 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.260 138 G C 1.008 175.854 174.900 -0.090 0.000 0.977 138 G CA 0.569 45.647 45.100 -0.037 0.000 0.641 138 G HN 0.519 nan 8.290 nan 0.000 0.533 139 K N -0.133 120.163 120.400 -0.175 0.000 2.354 139 K HA 0.299 4.619 4.320 -0.000 0.000 0.194 139 K C 2.052 178.566 176.600 -0.143 0.000 1.045 139 K CA 0.560 56.768 56.287 -0.132 0.000 1.026 139 K CB 0.529 32.952 32.500 -0.128 0.000 0.866 139 K HN 0.296 nan 8.250 nan 0.000 0.530 140 G N 1.089 109.760 108.800 -0.216 0.000 3.523 140 G HA2 0.423 4.383 3.960 -0.000 0.000 0.270 140 G HA3 0.423 4.383 3.960 -0.000 0.000 0.270 140 G C 0.264 175.086 174.900 -0.130 0.000 1.134 140 G CA 0.173 45.155 45.100 -0.197 0.000 0.825 140 G HN 0.354 nan 8.290 nan 0.000 0.534 141 G N -0.344 108.406 108.800 -0.084 0.000 2.661 141 G HA2 0.042 4.002 3.960 -0.000 0.000 0.685 141 G HA3 0.042 4.002 3.960 -0.000 0.000 0.685 141 G C -0.389 174.490 174.900 -0.035 0.000 1.298 141 G CA -0.456 44.622 45.100 -0.037 0.000 0.855 141 G HN 0.631 nan 8.290 nan 0.000 0.560 142 Q N 0.130 119.921 119.800 -0.015 0.000 2.274 142 Q HA 0.580 4.920 4.340 -0.000 0.000 0.280 142 Q C 0.632 176.551 176.000 -0.136 0.000 1.047 142 Q CA 1.172 56.930 55.803 -0.075 0.000 0.907 142 Q CB 0.644 29.327 28.738 -0.092 0.000 1.171 142 Q HN 1.809 nan 8.270 nan 0.000 0.381 143 A N 4.361 127.083 122.820 -0.163 0.000 2.286 143 A HA 0.485 4.805 4.320 -0.000 0.000 0.286 143 A C -1.085 176.254 177.584 -0.409 0.000 1.097 143 A CA -0.464 51.498 52.037 -0.125 0.000 0.821 143 A CB 0.422 19.412 19.000 -0.017 0.000 1.076 143 A HN 0.935 nan 8.150 nan 0.000 0.490 144 H N 0.154 119.217 119.070 -0.012 0.000 2.423 144 H HA 0.380 4.936 4.556 -0.000 0.000 0.237 144 H C 0.564 175.832 175.328 -0.100 0.000 1.391 144 H CA -0.174 55.840 56.048 -0.056 0.000 1.453 144 H CB 0.485 30.204 29.762 -0.072 0.000 1.484 144 H HN 0.687 nan 8.280 nan 0.000 0.505 145 R N -0.330 120.120 120.500 -0.083 0.000 2.535 145 R HA 0.241 4.581 4.340 -0.000 0.000 0.323 145 R C -0.352 175.837 176.300 -0.185 0.000 0.979 145 R CA -0.238 55.783 56.100 -0.131 0.000 1.120 145 R CB -0.236 29.971 30.300 -0.154 0.000 1.306 145 R HN 0.323 nan 8.270 nan 0.000 0.540 146 C N 2.993 122.181 119.300 -0.186 0.000 2.383 146 C HA 0.453 4.913 4.460 -0.000 0.000 0.350 146 C C 0.632 175.514 174.990 -0.180 0.000 1.173 146 C CA -0.794 58.075 59.018 -0.248 0.000 1.645 146 C CB -1.458 26.054 27.740 -0.380 0.000 2.221 146 C HN 0.660 nan 8.230 nan 0.000 0.528 147 C N 5.812 125.032 119.300 -0.132 0.000 2.637 147 C HA 0.580 5.040 4.460 -0.000 0.000 0.418 147 C C 0.913 176.008 174.990 0.175 0.000 1.319 147 C CA -0.475 58.507 59.018 -0.060 0.000 1.949 147 C CB -1.938 25.675 27.740 -0.212 0.000 2.639 147 C HN 1.032 nan 8.230 nan 0.000 0.594 148 C N 1.031 120.532 119.300 0.335 0.000 3.291 148 C HA 0.828 5.288 4.460 -0.000 0.000 0.316 148 C C -0.837 174.384 174.990 0.385 0.000 1.391 148 C CA -0.665 58.562 59.018 0.348 0.000 1.394 148 C CB 0.627 28.504 27.740 0.229 0.000 1.744 148 C HN 0.582 nan 8.230 nan 0.000 0.461 149 V N 2.740 122.760 119.914 0.178 0.000 2.250 149 V HA 0.654 4.774 4.120 -0.000 0.000 0.268 149 V C 1.122 177.275 176.094 0.098 0.000 1.043 149 V CA 1.095 63.449 62.300 0.091 0.000 0.814 149 V CB -0.193 31.603 31.823 -0.045 0.000 1.072 149 V HN 2.136 nan 8.190 nan 0.000 0.451 150 A N 4.781 127.673 122.820 0.119 0.000 5.395 150 A HA -0.287 4.033 4.320 -0.000 0.000 0.324 150 A C 0.985 178.637 177.584 0.113 0.000 1.813 150 A CA 1.899 53.991 52.037 0.092 0.000 0.714 150 A CB -1.233 17.793 19.000 0.043 0.000 1.374 150 A HN 1.093 nan 8.150 nan 0.000 0.390 151 D N -0.349 120.100 120.400 0.082 0.000 2.772 151 D HA 0.385 5.025 4.640 -0.000 0.000 0.272 151 D C 0.402 176.741 176.300 0.065 0.000 1.314 151 D CA -0.007 54.049 54.000 0.092 0.000 0.835 151 D CB -0.194 40.660 40.800 0.089 0.000 1.080 151 D HN 0.576 nan 8.370 nan 0.000 0.482 152 R N -0.240 120.295 120.500 0.059 0.000 2.698 152 R HA 0.211 4.551 4.340 -0.000 0.000 0.422 152 R C 0.423 176.777 176.300 0.090 0.000 1.073 152 R CA -0.174 55.961 56.100 0.058 0.000 1.054 152 R CB 0.410 30.716 30.300 0.010 0.000 1.373 152 R HN -0.024 nan 8.270 nan 0.000 0.593 153 T N -0.193 114.402 114.554 0.068 0.000 2.788 153 T HA -0.112 4.238 4.350 -0.000 0.000 0.268 153 T C 1.962 176.679 174.700 0.029 0.000 1.044 153 T CA 1.803 63.923 62.100 0.033 0.000 1.139 153 T CB 0.031 68.925 68.868 0.042 0.000 0.867 153 T HN 0.556 nan 8.240 nan 0.000 0.454 154 G N 0.596 109.426 108.800 0.051 0.000 2.402 154 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.216 154 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.216 154 G C 1.240 176.178 174.900 0.063 0.000 1.162 154 G CA 1.127 46.248 45.100 0.035 0.000 0.777 154 G HN 0.655 nan 8.290 nan 0.000 0.539 155 H N 0.953 120.038 119.070 0.025 0.000 2.290 155 H HA -0.044 4.512 4.556 0.000 0.000 0.298 155 H C 2.652 178.067 175.328 0.145 0.000 1.087 155 H CA 2.240 58.349 56.048 0.103 0.000 1.291 155 H CB -0.194 29.622 29.762 0.090 0.000 1.369 155 H HN 0.264 nan 8.280 nan 0.000 0.492 156 S N -0.013 115.726 115.700 0.065 0.000 2.383 156 S HA -0.086 4.384 4.470 -0.000 0.000 0.227 156 S C 2.180 176.744 174.600 -0.060 0.000 1.026 156 S CA 0.912 59.089 58.200 -0.038 0.000 0.981 156 S CB -0.375 62.802 63.200 -0.038 0.000 0.818 156 S HN 0.474 nan 8.310 nan 0.000 0.472 157 L N 0.954 122.146 121.223 -0.053 0.000 2.017 157 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 157 L C 2.195 179.071 176.870 0.010 0.000 1.073 157 L CA 1.306 56.134 54.840 -0.020 0.000 0.745 157 L CB -0.269 41.792 42.059 0.004 0.000 0.894 157 L HN 0.259 nan 8.230 nan 0.000 0.432 158 L N -0.811 120.391 121.223 -0.034 0.000 2.056 158 L HA -0.222 4.118 4.340 -0.000 0.000 0.207 158 L C 2.565 179.367 176.870 -0.113 0.000 1.078 158 L CA 1.758 56.550 54.840 -0.080 0.000 0.749 158 L CB -0.865 41.098 42.059 -0.160 0.000 0.901 158 L HN 0.351 nan 8.230 nan 0.000 0.433 159 H N -1.362 117.644 119.070 -0.105 0.000 2.423 159 H HA -0.068 4.488 4.556 -0.000 0.000 0.297 159 H C 1.956 177.286 175.328 0.004 0.000 1.075 159 H CA 1.758 57.767 56.048 -0.064 0.000 1.342 159 H CB -0.091 29.541 29.762 -0.216 0.000 1.395 159 H HN 0.382 nan 8.280 nan 0.000 0.530 160 T N 1.218 115.823 114.554 0.085 0.000 2.770 160 T HA -0.051 4.299 4.350 -0.000 0.000 0.263 160 T C 2.449 177.174 174.700 0.042 0.000 1.039 160 T CA 0.522 62.662 62.100 0.067 0.000 1.142 160 T CB -0.238 68.681 68.868 0.085 0.000 0.868 160 T HN 0.177 nan 8.240 nan 0.000 0.435 161 L N -0.235 121.049 121.223 0.102 0.000 2.046 161 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 161 L C 2.417 179.321 176.870 0.056 0.000 1.077 161 L CA 1.492 56.425 54.840 0.155 0.000 0.747 161 L CB -0.560 41.651 42.059 0.252 0.000 0.896 161 L HN 0.275 nan 8.230 nan 0.000 0.432 162 Y N 0.971 121.227 120.300 -0.074 0.000 2.145 162 Y HA -0.192 4.358 4.550 0.000 0.000 0.286 162 Y C 2.332 178.136 175.900 -0.159 0.000 1.145 162 Y CA 1.495 59.505 58.100 -0.150 0.000 1.148 162 Y CB -0.791 37.545 38.460 -0.206 0.000 0.981 162 Y HN 0.064 nan 8.280 nan 0.000 0.507 163 G N -0.193 108.464 108.800 -0.238 0.000 2.440 163 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.218 163 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.218 163 G C 1.754 176.426 174.900 -0.380 0.000 1.154 163 G CA 1.096 46.018 45.100 -0.297 0.000 0.767 163 G HN 0.352 nan 8.290 nan 0.000 0.552 164 R N 1.455 121.707 120.500 -0.414 0.000 2.096 164 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 164 R C 2.868 178.790 176.300 -0.630 0.000 1.127 164 R CA 1.957 57.686 56.100 -0.617 0.000 0.968 164 R CB -0.709 29.001 30.300 -0.984 0.000 0.861 164 R HN 0.408 nan 8.270 nan 0.000 0.440 165 S N -0.067 115.293 115.700 -0.566 0.000 2.442 165 S HA -0.106 4.364 4.470 -0.000 0.000 0.236 165 S C 1.836 176.321 174.600 -0.191 0.000 1.007 165 S CA 1.167 59.212 58.200 -0.257 0.000 0.965 165 S CB -0.466 62.691 63.200 -0.073 0.000 0.773 165 S HN 0.420 nan 8.310 nan 0.000 0.504 166 L N 0.334 121.327 121.223 -0.384 0.000 2.551 166 L HA 0.126 4.466 4.340 -0.000 0.000 0.228 166 L C 2.585 179.316 176.870 -0.232 0.000 1.153 166 L CA 0.593 55.245 54.840 -0.314 0.000 0.851 166 L CB -0.387 41.453 42.059 -0.366 0.000 0.959 166 L HN 0.306 nan 8.230 nan 0.000 0.451 167 R N -1.328 118.983 120.500 -0.316 0.000 2.310 167 R HA 0.101 4.441 4.340 -0.000 0.000 0.202 167 R C -0.362 175.595 176.300 -0.572 0.000 0.933 167 R CA 0.215 56.033 56.100 -0.470 0.000 1.054 167 R CB 0.187 30.076 30.300 -0.684 0.000 0.985 167 R HN 0.210 nan 8.270 nan 0.000 0.489 168 Y N -0.344 119.900 120.300 -0.092 0.000 2.650 168 Y HA 0.099 4.649 4.550 -0.000 0.000 0.331 168 Y C 0.931 176.850 175.900 0.031 0.000 1.082 168 Y CA -1.431 56.663 58.100 -0.012 0.000 1.171 168 Y CB 0.759 39.239 38.460 0.033 0.000 1.326 168 Y HN -0.048 nan 8.280 nan 0.000 0.513 169 D N -1.363 119.180 120.400 0.239 0.000 2.370 169 D HA 0.034 4.674 4.640 -0.000 0.000 0.230 169 D C -0.304 176.097 176.300 0.168 0.000 1.143 169 D CA -0.069 54.029 54.000 0.165 0.000 0.834 169 D CB -0.907 39.971 40.800 0.131 0.000 0.944 169 D HN 0.350 nan 8.370 nan 0.000 0.504 170 T N 0.604 115.272 114.554 0.191 0.000 2.934 170 T HA 0.095 4.445 4.350 -0.000 0.000 0.306 170 T C 0.335 175.030 174.700 -0.008 0.000 1.042 170 T CA 0.093 62.227 62.100 0.057 0.000 1.145 170 T CB 0.769 69.658 68.868 0.034 0.000 0.982 170 T HN 0.002 nan 8.240 nan 0.000 0.544 171 S N 2.453 118.077 115.700 -0.127 0.000 2.430 171 S HA 0.334 4.804 4.470 -0.000 0.000 0.289 171 S C -0.664 173.627 174.600 -0.515 0.000 1.143 171 S CA -0.575 57.526 58.200 -0.165 0.000 1.067 171 S CB -0.052 63.201 63.200 0.089 0.000 0.964 171 S HN 0.478 nan 8.310 nan 0.000 0.485 172 Y N 1.971 122.068 120.300 -0.340 0.000 2.320 172 Y HA 0.441 4.991 4.550 0.000 0.000 0.334 172 Y C -0.283 175.228 175.900 -0.647 0.000 1.055 172 Y CA -0.918 56.987 58.100 -0.325 0.000 1.143 172 Y CB 0.690 39.058 38.460 -0.153 0.000 1.193 172 Y HN 0.539 nan 8.280 nan 0.000 0.477 173 F N 2.702 122.467 119.950 -0.309 0.000 2.359 173 F HA 0.429 4.956 4.527 -0.000 0.000 0.370 173 F C -0.498 175.151 175.800 -0.250 0.000 1.077 173 F CA -0.942 56.712 58.000 -0.578 0.000 1.136 173 F CB 0.630 38.918 39.000 -1.187 0.000 1.387 173 F HN 0.085 nan 8.300 nan 0.000 0.468 174 V N 2.464 122.478 119.914 0.166 0.000 2.509 174 V HA 0.237 4.357 4.120 -0.000 0.000 0.284 174 V C 0.348 176.698 176.094 0.427 0.000 1.047 174 V CA -0.808 61.657 62.300 0.275 0.000 0.952 174 V CB 1.212 33.196 31.823 0.267 0.000 0.988 174 V HN 0.790 nan 8.190 nan 0.000 0.469 175 E N 2.004 122.399 120.200 0.325 0.000 2.358 175 E HA -0.215 4.135 4.350 -0.000 0.000 0.246 175 E C -1.364 175.365 176.600 0.215 0.000 1.127 175 E CA 0.401 56.942 56.400 0.235 0.000 0.726 175 E CB -0.910 28.938 29.700 0.245 0.000 1.272 175 E HN 0.620 nan 8.360 nan 0.000 0.390 176 Y N -0.144 120.196 120.300 0.065 0.000 2.364 176 Y HA 0.471 5.021 4.550 -0.000 0.000 0.340 176 Y C -0.215 175.729 175.900 0.073 0.000 0.975 176 Y CA -1.065 57.077 58.100 0.071 0.000 1.089 176 Y CB 1.101 39.597 38.460 0.061 0.000 1.192 176 Y HN 0.164 nan 8.280 nan 0.000 0.454 177 F N 3.529 123.512 119.950 0.056 0.000 2.361 177 F HA 0.723 5.250 4.527 -0.000 0.000 0.364 177 F C 0.131 175.949 175.800 0.030 0.000 1.120 177 F CA -0.940 57.066 58.000 0.009 0.000 1.102 177 F CB 0.410 39.377 39.000 -0.056 0.000 1.183 177 F HN 0.602 nan 8.300 nan 0.000 0.476 178 A N 6.970 129.627 122.820 -0.272 0.000 2.450 178 A HA 0.365 4.685 4.320 -0.000 0.000 0.255 178 A C 0.270 177.772 177.584 -0.136 0.000 1.096 178 A CA -0.206 51.739 52.037 -0.153 0.000 0.778 178 A CB 0.277 19.153 19.000 -0.206 0.000 1.031 178 A HN 1.044 nan 8.150 nan 0.000 0.494 179 L N 1.037 122.292 121.223 0.053 0.000 2.388 179 L HA 0.309 4.649 4.340 -0.000 0.000 0.209 179 L C 0.065 176.960 176.870 0.042 0.000 1.061 179 L CA 0.398 55.304 54.840 0.109 0.000 0.834 179 L CB 0.112 42.246 42.059 0.126 0.000 1.029 179 L HN 0.594 nan 8.230 nan 0.000 0.473 180 D N -1.229 119.185 120.400 0.023 0.000 2.694 180 D HA 0.378 5.018 4.640 -0.000 0.000 0.260 180 D C -1.219 175.085 176.300 0.006 0.000 1.250 180 D CA -0.499 53.506 54.000 0.008 0.000 0.763 180 D CB 2.399 43.209 40.800 0.016 0.000 1.311 180 D HN -0.184 nan 8.370 nan 0.000 0.420 181 L N 0.817 122.037 121.223 -0.004 0.000 2.395 181 L HA 0.387 4.727 4.340 -0.000 0.000 0.269 181 L C 0.133 177.010 176.870 0.011 0.000 1.133 181 L CA -0.571 54.268 54.840 -0.001 0.000 0.812 181 L CB 0.594 42.644 42.059 -0.014 0.000 1.125 181 L HN 0.153 nan 8.230 nan 0.000 0.452 182 L N 4.292 125.528 121.223 0.021 0.000 2.270 182 L HA 0.336 4.676 4.340 -0.000 0.000 0.286 182 L C -0.204 176.675 176.870 0.015 0.000 1.059 182 L CA -0.106 54.748 54.840 0.024 0.000 0.839 182 L CB 0.587 42.668 42.059 0.037 0.000 1.221 182 L HN 0.491 nan 8.230 nan 0.000 0.431 183 M N 3.219 122.824 119.600 0.008 0.000 2.363 183 M HA 0.476 4.956 4.480 -0.000 0.000 0.343 183 M C -0.371 175.932 176.300 0.004 0.000 1.165 183 M CA -0.384 54.918 55.300 0.003 0.000 1.046 183 M CB 1.893 34.492 32.600 -0.002 0.000 1.648 183 M HN 0.362 nan 8.290 nan 0.000 0.452 184 E N 2.606 122.807 120.200 0.002 0.000 2.287 184 E HA 0.283 4.633 4.350 -0.000 0.000 0.274 184 E C -0.682 175.917 176.600 -0.002 0.000 0.896 184 E CA -0.341 56.060 56.400 0.002 0.000 0.788 184 E CB 1.328 31.031 29.700 0.005 0.000 1.244 184 E HN 0.685 nan 8.360 nan 0.000 0.408 185 N N 1.617 120.315 118.700 -0.004 0.000 2.747 185 N HA -0.231 4.509 4.740 -0.000 0.000 0.249 185 N C 0.796 176.300 175.510 -0.010 0.000 1.107 185 N CA 1.298 54.344 53.050 -0.007 0.000 0.707 185 N CB -1.398 37.086 38.487 -0.005 0.000 1.054 185 N HN 0.979 nan 8.380 nan 0.000 0.555 186 G N -0.865 107.930 108.800 -0.010 0.000 2.148 186 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.254 186 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.254 186 G C -0.273 174.615 174.900 -0.019 0.000 0.981 186 G CA 0.821 45.913 45.100 -0.014 0.000 0.670 186 G HN 0.624 nan 8.290 nan 0.000 0.528 187 E N -0.755 119.437 120.200 -0.014 0.000 2.212 187 E HA 0.493 4.842 4.350 -0.000 0.000 0.268 187 E C -0.143 176.452 176.600 -0.007 0.000 0.902 187 E CA -0.749 55.642 56.400 -0.014 0.000 0.779 187 E CB 2.167 31.864 29.700 -0.006 0.000 1.172 187 E HN 0.243 nan 8.360 nan 0.000 0.409 188 C N 2.662 121.956 119.300 -0.009 0.000 2.435 188 C HA 0.303 4.763 4.460 -0.000 0.000 0.375 188 C C 0.858 175.858 174.990 0.017 0.000 1.281 188 C CA -0.256 58.763 59.018 0.001 0.000 1.963 188 C CB -0.665 27.071 27.740 -0.006 0.000 2.490 188 C HN 0.792 nan 8.230 nan 0.000 0.557 189 R N 3.451 123.966 120.500 0.025 0.000 2.596 189 R HA 0.403 4.743 4.340 -0.000 0.000 0.369 189 R C 0.590 176.923 176.300 0.055 0.000 1.042 189 R CA 0.434 56.557 56.100 0.039 0.000 1.120 189 R CB 0.660 30.981 30.300 0.034 0.000 1.353 189 R HN 1.035 nan 8.270 nan 0.000 0.564 190 G N 0.307 109.138 108.800 0.051 0.000 2.320 190 G HA2 0.118 4.078 3.960 -0.000 0.000 0.274 190 G HA3 0.118 4.078 3.960 -0.000 0.000 0.274 190 G C -1.552 173.386 174.900 0.062 0.000 1.324 190 G CA -0.317 44.828 45.100 0.074 0.000 0.957 190 G HN 0.180 nan 8.290 nan 0.000 0.481 191 V N -2.142 117.835 119.914 0.105 0.000 3.049 191 V HA 0.890 5.010 4.120 -0.000 0.000 0.309 191 V C -0.561 175.641 176.094 0.181 0.000 1.148 191 V CA -0.958 61.396 62.300 0.090 0.000 0.990 191 V CB 1.809 33.640 31.823 0.014 0.000 1.039 191 V HN 1.564 nan 8.190 nan 0.000 0.430 192 I N 2.702 123.356 120.570 0.139 0.000 2.441 192 I HA 0.928 5.098 4.170 -0.000 0.000 0.295 192 I C -0.011 176.220 176.117 0.190 0.000 0.994 192 I CA -0.413 60.989 61.300 0.170 0.000 1.144 192 I CB 1.557 39.614 38.000 0.095 0.000 1.314 192 I HN 1.266 nan 8.210 nan 0.000 0.445 193 A N 6.624 129.613 122.820 0.283 0.000 2.556 193 A HA 0.696 5.016 4.320 -0.000 0.000 0.294 193 A C -1.886 175.873 177.584 0.292 0.000 1.091 193 A CA -0.615 51.600 52.037 0.297 0.000 0.704 193 A CB 1.672 20.910 19.000 0.397 0.000 1.300 193 A HN 0.674 nan 8.150 nan 0.000 0.406 194 L N 1.163 122.522 121.223 0.226 0.000 2.282 194 L HA 0.601 4.941 4.340 -0.000 0.000 0.288 194 L C -0.148 176.705 176.870 -0.028 0.000 1.033 194 L CA -0.406 54.503 54.840 0.116 0.000 0.807 194 L CB 0.996 43.079 42.059 0.039 0.000 1.209 194 L HN 0.801 nan 8.230 nan 0.000 0.423 195 C N 6.560 125.762 119.300 -0.163 0.000 2.442 195 C HA 0.306 4.766 4.460 -0.000 0.000 0.362 195 C C 1.801 176.594 174.990 -0.328 0.000 1.242 195 C CA -0.522 58.101 59.018 -0.658 0.000 1.741 195 C CB -1.454 25.901 27.740 -0.642 0.000 2.378 195 C HN 0.973 nan 8.230 nan 0.000 0.549 196 I N 3.420 123.776 120.570 -0.356 0.000 2.394 196 I HA -0.131 4.039 4.170 -0.000 0.000 0.251 196 I C 2.503 178.426 176.117 -0.324 0.000 1.136 196 I CA 1.526 62.574 61.300 -0.421 0.000 1.425 196 I CB -0.327 37.244 38.000 -0.715 0.000 1.079 196 I HN 0.831 nan 8.210 nan 0.000 0.425 197 E N 1.304 121.433 120.200 -0.117 0.000 2.150 197 E HA -0.263 4.087 4.350 -0.000 0.000 0.193 197 E C 0.868 177.554 176.600 0.143 0.000 0.985 197 E CA 1.721 58.224 56.400 0.172 0.000 0.814 197 E CB 0.143 29.982 29.700 0.232 0.000 0.752 197 E HN 0.650 nan 8.360 nan 0.000 0.466 198 D N -2.425 118.013 120.400 0.062 0.000 2.539 198 D HA 0.140 4.780 4.640 -0.000 0.000 0.232 198 D C 0.997 177.345 176.300 0.079 0.000 1.256 198 D CA 0.448 54.503 54.000 0.091 0.000 0.810 198 D CB 0.377 41.246 40.800 0.115 0.000 1.090 198 D HN 0.234 nan 8.370 nan 0.000 0.519 199 G N 0.590 109.417 108.800 0.046 0.000 2.162 199 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.260 199 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.260 199 G C 0.497 175.475 174.900 0.130 0.000 0.976 199 G CA 0.733 45.877 45.100 0.073 0.000 0.655 199 G HN 0.824 nan 8.290 nan 0.000 0.533 200 T N -0.835 113.802 114.554 0.139 0.000 2.899 200 T HA 0.720 5.070 4.350 -0.000 0.000 0.284 200 T C 0.338 175.154 174.700 0.193 0.000 1.004 200 T CA -0.867 61.329 62.100 0.159 0.000 1.043 200 T CB 2.192 71.149 68.868 0.148 0.000 1.013 200 T HN 0.256 nan 8.240 nan 0.000 0.518 201 I N 2.380 123.003 120.570 0.087 0.000 2.359 201 I HA 0.325 4.495 4.170 -0.000 0.000 0.294 201 I C 0.406 176.476 176.117 -0.078 0.000 0.987 201 I CA -0.562 60.790 61.300 0.087 0.000 1.225 201 I CB 0.832 38.853 38.000 0.035 0.000 1.366 201 I HN 0.721 nan 8.210 nan 0.000 0.466 202 H N 6.034 125.166 119.070 0.103 0.000 2.600 202 H HA 0.487 5.043 4.556 -0.000 0.000 0.357 202 H C -0.544 174.757 175.328 -0.046 0.000 1.106 202 H CA -0.823 55.239 56.048 0.024 0.000 1.193 202 H CB 2.445 32.247 29.762 0.067 0.000 1.594 202 H HN 0.375 nan 8.280 nan 0.000 0.526 203 R N 2.611 123.074 120.500 -0.062 0.000 2.393 203 R HA 0.272 4.612 4.340 -0.000 0.000 0.315 203 R C -1.083 175.149 176.300 -0.112 0.000 0.952 203 R CA -0.677 55.415 56.100 -0.014 0.000 0.842 203 R CB 1.202 31.501 30.300 -0.002 0.000 1.163 203 R HN 0.328 nan 8.270 nan 0.000 0.450 204 F N 3.217 123.223 119.950 0.094 0.000 2.334 204 F HA 0.388 4.915 4.527 -0.000 0.000 0.367 204 F C 0.704 176.554 175.800 0.082 0.000 1.115 204 F CA -0.665 57.381 58.000 0.077 0.000 1.116 204 F CB 0.933 39.863 39.000 -0.117 0.000 1.230 204 F HN 0.170 nan 8.300 nan 0.000 0.484 205 R N 2.637 123.270 120.500 0.222 0.000 2.349 205 R HA 0.873 5.213 4.340 -0.000 0.000 0.299 205 R C -0.590 175.822 176.300 0.187 0.000 1.027 205 R CA -0.748 55.444 56.100 0.154 0.000 0.958 205 R CB 1.399 31.753 30.300 0.089 0.000 1.047 205 R HN 0.687 nan 8.270 nan 0.000 0.468 206 A N 1.420 124.324 122.820 0.140 0.000 2.608 206 A HA 0.223 4.543 4.320 -0.000 0.000 0.292 206 A C -0.088 177.554 177.584 0.095 0.000 1.066 206 A CA -0.808 51.313 52.037 0.140 0.000 0.676 206 A CB 1.574 20.665 19.000 0.151 0.000 1.277 206 A HN 0.785 nan 8.150 nan 0.000 0.413 207 K N 0.090 120.547 120.400 0.095 0.000 2.217 207 K HA -0.006 4.314 4.320 -0.000 0.000 0.202 207 K C -0.178 176.463 176.600 0.067 0.000 1.051 207 K CA 1.057 57.391 56.287 0.078 0.000 0.952 207 K CB -0.030 32.525 32.500 0.091 0.000 0.736 207 K HN 0.648 nan 8.250 nan 0.000 0.453 208 N N 0.011 118.741 118.700 0.050 0.000 2.260 208 N HA 0.176 4.916 4.740 -0.000 0.000 0.293 208 N C -1.595 173.921 175.510 0.009 0.000 1.058 208 N CA -0.352 52.725 53.050 0.044 0.000 0.824 208 N CB 2.413 40.872 38.487 -0.046 0.000 1.551 208 N HN -0.169 nan 8.380 nan 0.000 0.475 209 T N 0.691 115.276 114.554 0.052 0.000 2.848 209 T HA 0.444 4.794 4.350 -0.000 0.000 0.285 209 T C -0.415 174.302 174.700 0.029 0.000 0.995 209 T CA -0.426 61.674 62.100 -0.001 0.000 0.970 209 T CB 1.751 70.617 68.868 -0.002 0.000 0.976 209 T HN 0.070 nan 8.240 nan 0.000 0.441 210 V N 4.683 124.568 119.914 -0.048 0.000 2.409 210 V HA 0.482 4.602 4.120 -0.000 0.000 0.291 210 V C -0.145 175.911 176.094 -0.062 0.000 1.020 210 V CA -0.822 61.460 62.300 -0.030 0.000 0.848 210 V CB 1.433 33.191 31.823 -0.110 0.000 0.990 210 V HN 0.805 nan 8.190 nan 0.000 0.430 211 I N 4.288 124.833 120.570 -0.041 0.000 2.304 211 I HA 0.557 4.727 4.170 -0.000 0.000 0.291 211 I C 0.580 176.663 176.117 -0.056 0.000 1.018 211 I CA -0.114 61.147 61.300 -0.065 0.000 1.260 211 I CB 1.439 39.402 38.000 -0.063 0.000 1.390 211 I HN 0.725 nan 8.210 nan 0.000 0.475 212 A N 3.738 126.518 122.820 -0.068 0.000 3.176 212 A HA 0.263 4.583 4.320 -0.000 0.000 0.265 212 A C 0.805 178.359 177.584 -0.050 0.000 0.936 212 A CA -0.379 51.630 52.037 -0.047 0.000 1.033 212 A CB -0.345 18.627 19.000 -0.046 0.000 1.158 212 A HN 0.725 nan 8.150 nan 0.000 0.485 213 T N -2.685 111.834 114.554 -0.058 0.000 3.129 213 T HA 0.467 4.817 4.350 -0.000 0.000 0.251 213 T C 1.167 175.843 174.700 -0.040 0.000 1.117 213 T CA 0.744 62.805 62.100 -0.065 0.000 1.034 213 T CB -0.206 68.605 68.868 -0.095 0.000 0.968 213 T HN 2.055 nan 8.240 nan 0.000 0.526 214 G N 0.073 108.858 108.800 -0.025 0.000 2.681 214 G HA2 0.241 4.201 3.960 -0.000 0.000 0.220 214 G HA3 0.241 4.201 3.960 -0.000 0.000 0.220 214 G C 0.070 174.940 174.900 -0.050 0.000 1.353 214 G CA -0.567 44.518 45.100 -0.025 0.000 0.872 214 G HN 0.845 nan 8.290 nan 0.000 0.557 215 G N -1.950 106.785 108.800 -0.108 0.000 2.606 215 G HA2 0.723 4.683 3.960 -0.000 0.000 0.262 215 G HA3 0.723 4.683 3.960 -0.000 0.000 0.262 215 G C 0.084 174.955 174.900 -0.049 0.000 1.394 215 G CA 0.440 45.442 45.100 -0.162 0.000 1.044 215 G HN 1.984 nan 8.290 nan 0.000 0.553 216 Y N -2.420 117.797 120.300 -0.139 0.000 2.685 216 Y HA 0.497 5.047 4.550 -0.000 0.000 0.257 216 Y C 1.435 177.306 175.900 -0.049 0.000 1.053 216 Y CA -0.519 57.535 58.100 -0.078 0.000 1.106 216 Y CB 0.118 38.549 38.460 -0.048 0.000 1.193 216 Y HN 0.490 nan 8.280 nan 0.000 0.602 217 G N 1.158 109.824 108.800 -0.224 0.000 2.479 217 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.220 217 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.220 217 G C 1.614 176.523 174.900 0.016 0.000 1.115 217 G CA 0.228 45.228 45.100 -0.168 0.000 0.757 217 G HN 0.241 nan 8.290 nan 0.000 0.560 218 R N 0.706 121.220 120.500 0.024 0.000 2.357 218 R HA -0.028 4.312 4.340 -0.000 0.000 0.202 218 R C 2.494 178.872 176.300 0.129 0.000 1.047 218 R CA 1.190 57.327 56.100 0.061 0.000 1.034 218 R CB -0.880 29.446 30.300 0.043 0.000 0.875 218 R HN 0.567 nan 8.270 nan 0.000 0.473 219 T N -2.949 111.720 114.554 0.191 0.000 3.072 219 T HA -0.027 4.323 4.350 -0.000 0.000 0.266 219 T C 0.681 175.402 174.700 0.036 0.000 1.127 219 T CA 0.662 62.842 62.100 0.134 0.000 1.107 219 T CB -0.133 68.838 68.868 0.171 0.000 0.910 219 T HN -0.016 nan 8.240 nan 0.000 0.513 220 Y N -0.807 119.546 120.300 0.089 0.000 2.519 220 Y HA 0.522 5.072 4.550 -0.000 0.000 0.324 220 Y C 0.852 176.843 175.900 0.153 0.000 1.214 220 Y CA -2.219 55.957 58.100 0.127 0.000 1.260 220 Y CB 0.740 39.257 38.460 0.095 0.000 1.311 220 Y HN -0.064 nan 8.280 nan 0.000 0.505 221 F N 0.129 120.205 119.950 0.210 0.000 2.234 221 F HA 0.075 4.602 4.527 -0.000 0.000 0.296 221 F C 0.909 176.772 175.800 0.106 0.000 1.089 221 F CA 0.863 58.939 58.000 0.127 0.000 1.343 221 F CB 0.154 39.219 39.000 0.108 0.000 1.040 221 F HN 0.261 nan 8.300 nan 0.000 0.498 222 S N 0.648 116.415 115.700 0.113 0.000 2.552 222 S HA 0.643 5.113 4.470 -0.000 0.000 0.314 222 S C -0.767 173.835 174.600 0.003 0.000 1.099 222 S CA -0.387 57.790 58.200 -0.039 0.000 1.070 222 S CB 0.197 63.435 63.200 0.062 0.000 0.998 222 S HN 0.466 nan 8.310 nan 0.000 0.474 223 C N 2.127 121.382 119.300 -0.074 0.000 3.288 223 C HA 0.745 5.204 4.460 -0.000 0.000 0.318 223 C C 1.364 176.297 174.990 -0.095 0.000 1.356 223 C CA 0.007 58.978 59.018 -0.079 0.000 1.359 223 C CB 0.640 28.325 27.740 -0.092 0.000 1.688 223 C HN 0.838 nan 8.230 nan 0.000 0.467 224 T N -1.281 113.243 114.554 -0.051 0.000 3.065 224 T HA 0.175 4.525 4.350 -0.000 0.000 0.252 224 T C 0.651 175.329 174.700 -0.037 0.000 1.099 224 T CA 0.525 62.618 62.100 -0.012 0.000 1.063 224 T CB -0.417 68.538 68.868 0.146 0.000 0.948 224 T HN 0.830 nan 8.240 nan 0.000 0.506 225 S N 2.091 117.683 115.700 -0.179 0.000 2.573 225 S HA 0.560 5.030 4.470 -0.000 0.000 0.277 225 S C 0.796 175.211 174.600 -0.308 0.000 1.346 225 S CA -0.462 57.488 58.200 -0.416 0.000 1.034 225 S CB 0.416 63.387 63.200 -0.383 0.000 0.879 225 S HN 0.785 nan 8.310 nan 0.000 0.528 226 A N 1.635 124.253 122.820 -0.337 0.000 2.448 226 A HA 0.144 4.464 4.320 -0.000 0.000 0.239 226 A C 1.154 178.666 177.584 -0.120 0.000 1.080 226 A CA -0.177 51.814 52.037 -0.076 0.000 0.779 226 A CB -0.170 18.887 19.000 0.095 0.000 1.026 226 A HN 0.990 nan 8.150 nan 0.000 0.499 227 H N 0.699 119.776 119.070 0.011 0.000 2.489 227 H HA -0.102 4.454 4.556 -0.000 0.000 0.293 227 H C 1.906 177.254 175.328 0.034 0.000 1.066 227 H CA 2.033 58.093 56.048 0.020 0.000 1.305 227 H CB -0.200 29.585 29.762 0.038 0.000 1.386 227 H HN 0.829 nan 8.280 nan 0.000 0.551 228 T N -2.144 112.495 114.554 0.142 0.000 3.107 228 T HA 0.080 4.430 4.350 -0.000 0.000 0.249 228 T C 0.897 175.631 174.700 0.056 0.000 1.096 228 T CA -0.243 61.925 62.100 0.114 0.000 1.012 228 T CB -0.010 68.931 68.868 0.121 0.000 0.977 228 T HN -0.059 nan 8.240 nan 0.000 0.527 229 S N 3.023 118.721 115.700 -0.005 0.000 3.036 229 S HA 0.304 4.774 4.470 -0.000 0.000 0.301 229 S C 1.044 175.652 174.600 0.013 0.000 1.205 229 S CA -0.526 57.644 58.200 -0.049 0.000 0.999 229 S CB 0.078 63.167 63.200 -0.186 0.000 1.337 229 S HN 0.710 nan 8.310 nan 0.000 0.515 230 T N -1.704 112.882 114.554 0.053 0.000 3.182 230 T HA 0.416 4.766 4.350 -0.000 0.000 0.277 230 T C 1.201 175.957 174.700 0.093 0.000 1.013 230 T CA 0.061 62.216 62.100 0.092 0.000 0.900 230 T CB 0.207 69.142 68.868 0.112 0.000 1.098 230 T HN 0.721 nan 8.240 nan 0.000 0.543 231 G N 2.175 111.031 108.800 0.094 0.000 2.249 231 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.273 231 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.273 231 G C 0.436 175.329 174.900 -0.012 0.000 1.036 231 G CA 0.321 45.461 45.100 0.067 0.000 0.824 231 G HN 0.519 nan 8.290 nan 0.000 0.504 232 D N 0.084 120.465 120.400 -0.033 0.000 2.144 232 D HA -0.052 4.588 4.640 -0.000 0.000 0.199 232 D C 2.419 178.654 176.300 -0.108 0.000 0.984 232 D CA 1.640 55.588 54.000 -0.087 0.000 0.834 232 D CB -0.643 40.025 40.800 -0.220 0.000 0.955 232 D HN 0.562 nan 8.370 nan 0.000 0.465 233 G N 0.052 108.790 108.800 -0.104 0.000 2.430 233 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.216 233 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.216 233 G C 1.646 176.497 174.900 -0.082 0.000 1.146 233 G CA 1.078 46.119 45.100 -0.098 0.000 0.793 233 G HN 0.227 nan 8.290 nan 0.000 0.537 234 T N 1.713 116.222 114.554 -0.075 0.000 2.777 234 T HA 0.041 4.391 4.350 -0.000 0.000 0.266 234 T C 2.772 177.409 174.700 -0.106 0.000 1.040 234 T CA 1.332 63.376 62.100 -0.093 0.000 1.141 234 T CB -0.256 68.545 68.868 -0.112 0.000 0.868 234 T HN 0.330 nan 8.240 nan 0.000 0.444 235 A N 1.421 124.186 122.820 -0.092 0.000 1.968 235 A HA 0.071 4.391 4.320 -0.000 0.000 0.217 235 A C 2.341 179.893 177.584 -0.053 0.000 1.169 235 A CA 1.054 53.048 52.037 -0.072 0.000 0.638 235 A CB -0.649 18.328 19.000 -0.039 0.000 0.812 235 A HN 0.428 nan 8.150 nan 0.000 0.446 236 M N -0.782 118.784 119.600 -0.056 0.000 2.117 236 M HA -0.127 4.353 4.480 -0.000 0.000 0.262 236 M C 2.109 178.380 176.300 -0.049 0.000 1.065 236 M CA 1.317 56.589 55.300 -0.047 0.000 1.114 236 M CB -0.526 32.039 32.600 -0.058 0.000 1.361 236 M HN 0.256 nan 8.290 nan 0.000 0.408 237 V N 0.158 120.033 119.914 -0.065 0.000 2.295 237 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 237 V C 2.366 178.418 176.094 -0.070 0.000 1.049 237 V CA 2.266 64.524 62.300 -0.071 0.000 1.024 237 V CB -0.948 30.821 31.823 -0.090 0.000 0.648 237 V HN 0.495 nan 8.190 nan 0.000 0.447 238 T N -0.407 114.097 114.554 -0.083 0.000 2.684 238 T HA -0.233 4.117 4.350 -0.000 0.000 0.267 238 T C 2.032 176.710 174.700 -0.037 0.000 1.036 238 T CA 1.584 63.637 62.100 -0.079 0.000 1.148 238 T CB -0.287 68.523 68.868 -0.097 0.000 0.863 238 T HN 0.385 nan 8.240 nan 0.000 0.436 239 R N 0.763 121.246 120.500 -0.027 0.000 2.193 239 R HA 0.082 4.422 4.340 -0.000 0.000 0.229 239 R C 2.343 178.640 176.300 -0.004 0.000 1.110 239 R CA 0.974 57.070 56.100 -0.007 0.000 0.988 239 R CB -0.226 30.074 30.300 0.000 0.000 0.871 239 R HN 0.318 nan 8.270 nan 0.000 0.458 240 A N -0.061 122.752 122.820 -0.011 0.000 2.238 240 A HA 0.205 4.525 4.320 -0.000 0.000 0.208 240 A C 1.328 178.916 177.584 0.007 0.000 1.177 240 A CA 0.711 52.745 52.037 -0.006 0.000 0.804 240 A CB -0.053 18.938 19.000 -0.015 0.000 0.823 240 A HN 0.424 nan 8.150 nan 0.000 0.482 241 G N -1.285 107.526 108.800 0.018 0.000 2.143 241 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.249 241 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.249 241 G C 0.070 175.034 174.900 0.108 0.000 0.981 241 G CA 0.424 45.561 45.100 0.062 0.000 0.665 241 G HN 0.443 nan 8.290 nan 0.000 0.528 242 L N 1.475 122.716 121.223 0.030 0.000 2.399 242 L HA 0.542 4.882 4.340 -0.000 0.000 0.265 242 L C -1.431 175.339 176.870 -0.166 0.000 1.089 242 L CA -2.313 52.524 54.840 -0.006 0.000 0.802 242 L CB 1.267 43.298 42.059 -0.047 0.000 1.180 242 L HN -0.035 nan 8.230 nan 0.000 0.454 243 P HA 0.179 nan 4.420 nan 0.000 0.281 243 P C -1.057 176.015 177.300 -0.380 0.000 1.249 243 P CA -0.504 62.178 63.100 -0.697 0.000 0.810 243 P CB 1.376 32.621 31.700 -0.759 0.000 1.008 244 C N 1.209 120.291 119.300 -0.365 0.000 2.407 244 C HA 0.593 5.053 4.460 -0.000 0.000 0.366 244 C C 0.223 175.098 174.990 -0.192 0.000 1.213 244 C CA -0.001 58.884 59.018 -0.222 0.000 2.011 244 C CB 1.231 28.859 27.740 -0.186 0.000 2.306 244 C HN 0.612 nan 8.230 nan 0.000 0.527 245 Q N 0.531 120.265 119.800 -0.110 0.000 2.347 245 Q HA 0.292 4.632 4.340 -0.000 0.000 0.271 245 Q C -1.075 174.958 176.000 0.054 0.000 1.064 245 Q CA -0.266 55.503 55.803 -0.056 0.000 0.800 245 Q CB 1.066 29.735 28.738 -0.115 0.000 1.304 245 Q HN 0.795 nan 8.270 nan 0.000 0.438 246 D N 3.022 123.516 120.400 0.157 0.000 2.837 246 D HA -0.209 4.431 4.640 -0.000 0.000 0.230 246 D C 0.615 177.100 176.300 0.308 0.000 1.152 246 D CA 0.883 55.090 54.000 0.345 0.000 0.736 246 D CB -0.873 40.162 40.800 0.393 0.000 1.084 246 D HN 0.688 nan 8.370 nan 0.000 0.429 247 L N 0.314 121.635 121.223 0.164 0.000 2.362 247 L HA -0.144 4.196 4.340 -0.000 0.000 0.219 247 L C 2.529 179.497 176.870 0.162 0.000 1.134 247 L CA 1.151 56.102 54.840 0.185 0.000 0.807 247 L CB -0.284 41.824 42.059 0.082 0.000 0.927 247 L HN 0.209 nan 8.230 nan 0.000 0.447 248 E N 0.470 120.679 120.200 0.014 0.000 2.418 248 E HA -0.158 4.192 4.350 -0.000 0.000 0.197 248 E C 0.213 176.673 176.600 -0.233 0.000 1.026 248 E CA 0.344 56.644 56.400 -0.167 0.000 0.862 248 E CB -0.223 29.213 29.700 -0.441 0.000 0.799 248 E HN 0.331 nan 8.360 nan 0.000 0.518 249 F N 1.918 121.910 119.950 0.071 0.000 2.423 249 F HA 0.217 4.744 4.527 -0.000 0.000 0.356 249 F C -0.118 175.697 175.800 0.025 0.000 1.170 249 F CA -0.638 57.410 58.000 0.080 0.000 1.163 249 F CB 1.048 40.102 39.000 0.091 0.000 1.318 249 F HN -0.288 nan 8.300 nan 0.000 0.569 250 V N 3.599 123.575 119.914 0.104 0.000 2.370 250 V HA 0.230 4.350 4.120 -0.000 0.000 0.283 250 V C -0.045 175.908 176.094 -0.234 0.000 1.023 250 V CA -0.921 61.291 62.300 -0.147 0.000 0.857 250 V CB 1.479 33.117 31.823 -0.309 0.000 0.985 250 V HN 0.602 nan 8.190 nan 0.000 0.443 251 Q N 3.845 123.538 119.800 -0.178 0.000 2.288 251 Q HA 0.407 4.747 4.340 -0.000 0.000 0.258 251 Q C -1.459 174.372 176.000 -0.282 0.000 0.957 251 Q CA -0.267 55.485 55.803 -0.084 0.000 0.919 251 Q CB 0.601 29.412 28.738 0.122 0.000 1.185 251 Q HN 0.616 nan 8.270 nan 0.000 0.408 252 F N 3.359 123.303 119.950 -0.010 0.000 2.385 252 F HA 0.213 4.740 4.527 -0.000 0.000 0.360 252 F C 0.505 176.298 175.800 -0.012 0.000 1.122 252 F CA -0.739 57.244 58.000 -0.029 0.000 1.090 252 F CB 0.800 39.752 39.000 -0.081 0.000 1.150 252 F HN 0.549 nan 8.300 nan 0.000 0.472 253 H N 5.510 124.593 119.070 0.021 0.000 2.683 253 H HA 0.147 4.703 4.556 0.000 0.000 0.339 253 H C -1.864 173.427 175.328 -0.061 0.000 1.081 253 H CA -1.854 54.116 56.048 -0.131 0.000 1.432 253 H CB 1.859 31.357 29.762 -0.440 0.000 1.462 253 H HN 0.322 nan 8.280 nan 0.000 0.557 254 P HA -0.098 nan 4.420 nan 0.000 0.218 254 P C 0.205 177.579 177.300 0.123 0.000 1.148 254 P CA 1.683 64.776 63.100 -0.010 0.000 0.822 254 P CB 0.205 31.824 31.700 -0.135 0.000 0.784 255 T N -3.225 111.516 114.554 0.312 0.000 3.390 255 T HA 0.612 4.962 4.350 -0.000 0.000 0.351 255 T C 0.358 175.088 174.700 0.051 0.000 1.759 255 T CA -0.881 61.324 62.100 0.174 0.000 1.561 255 T CB 0.153 69.098 68.868 0.129 0.000 1.011 255 T HN -0.040 nan 8.240 nan 0.000 0.689 256 G N 1.660 110.483 108.800 0.038 0.000 2.400 256 G HA2 0.598 4.558 3.960 -0.000 0.000 0.301 256 G HA3 0.598 4.558 3.960 -0.000 0.000 0.301 256 G C -0.255 174.654 174.900 0.014 0.000 1.154 256 G CA -0.995 44.088 45.100 -0.028 0.000 0.852 256 G HN 0.813 nan 8.290 nan 0.000 0.511 257 I N 1.081 121.640 120.570 -0.018 0.000 2.648 257 I HA 0.086 4.256 4.170 -0.000 0.000 0.284 257 I C 0.041 176.182 176.117 0.039 0.000 1.153 257 I CA -0.665 60.650 61.300 0.025 0.000 1.426 257 I CB 0.504 38.507 38.000 0.005 0.000 1.381 257 I HN 0.524 nan 8.210 nan 0.000 0.571 258 Y N 7.481 127.744 120.300 -0.062 0.000 2.632 258 Y HA 0.318 4.867 4.550 -0.000 0.000 0.329 258 Y C 0.864 176.731 175.900 -0.054 0.000 1.174 258 Y CA 1.016 59.057 58.100 -0.098 0.000 1.469 258 Y CB 0.235 38.505 38.460 -0.318 0.000 1.242 258 Y HN 0.841 nan 8.280 nan 0.000 0.540 259 G N 3.962 112.376 108.800 -0.644 0.000 4.731 259 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.266 259 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.266 259 G C 1.150 175.916 174.900 -0.224 0.000 1.635 259 G CA 0.282 45.100 45.100 -0.470 0.000 1.229 259 G HN 1.352 nan 8.290 nan 0.000 0.663 260 A N 0.329 123.065 122.820 -0.139 0.000 1.969 260 A HA 0.440 4.760 4.320 -0.000 0.000 0.218 260 A C 3.103 180.564 177.584 -0.204 0.000 1.169 260 A CA 2.999 54.944 52.037 -0.154 0.000 0.635 260 A CB -0.884 18.005 19.000 -0.186 0.000 0.810 260 A HN 2.874 nan 8.150 nan 0.000 0.445 261 G N -2.401 106.297 108.800 -0.170 0.000 2.199 261 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.254 261 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.254 261 G C 0.371 175.174 174.900 -0.162 0.000 0.982 261 G CA 0.099 45.114 45.100 -0.142 0.000 0.632 261 G HN 0.773 nan 8.290 nan 0.000 0.529 262 C N 1.160 120.311 119.300 -0.249 0.000 2.597 262 C HA 0.424 4.884 4.460 -0.000 0.000 0.412 262 C C 1.295 176.185 174.990 -0.166 0.000 1.348 262 C CA -0.035 58.827 59.018 -0.260 0.000 1.769 262 C CB -0.336 27.139 27.740 -0.442 0.000 2.641 262 C HN 0.726 nan 8.230 nan 0.000 0.612 263 L N 4.998 126.137 121.223 -0.140 0.000 2.456 263 L HA 0.411 4.751 4.340 -0.000 0.000 0.272 263 L C -0.265 176.518 176.870 -0.144 0.000 1.189 263 L CA 0.784 55.511 54.840 -0.188 0.000 0.846 263 L CB 0.105 42.059 42.059 -0.176 0.000 1.111 263 L HN 0.472 nan 8.230 nan 0.000 0.475 264 I N 4.530 125.006 120.570 -0.157 0.000 2.411 264 I HA 0.131 4.301 4.170 -0.000 0.000 0.284 264 I C 0.368 176.455 176.117 -0.049 0.000 1.012 264 I CA -0.302 60.965 61.300 -0.056 0.000 1.119 264 I CB 1.038 39.036 38.000 -0.003 0.000 1.261 264 I HN 0.640 nan 8.210 nan 0.000 0.448 265 T N 4.193 118.746 114.554 -0.001 0.000 2.933 265 T HA -0.086 4.264 4.350 -0.000 0.000 0.306 265 T C 1.354 176.079 174.700 0.041 0.000 1.045 265 T CA 0.470 62.608 62.100 0.064 0.000 1.143 265 T CB 0.319 69.270 68.868 0.140 0.000 1.003 265 T HN 0.750 nan 8.240 nan 0.000 0.540 266 E N 2.740 122.938 120.200 -0.003 0.000 2.333 266 E HA -0.077 4.273 4.350 -0.000 0.000 0.198 266 E C 2.037 178.363 176.600 -0.457 0.000 1.007 266 E CA 1.140 57.334 56.400 -0.343 0.000 0.845 266 E CB -0.664 28.599 29.700 -0.730 0.000 0.766 266 E HN 0.915 nan 8.360 nan 0.000 0.507 267 G N 0.216 108.930 108.800 -0.142 0.000 2.479 267 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.220 267 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.220 267 G C 1.557 176.481 174.900 0.040 0.000 1.115 267 G CA 0.829 45.999 45.100 0.117 0.000 0.757 267 G HN 0.396 nan 8.290 nan 0.000 0.560 268 C N -0.050 119.252 119.300 0.002 0.000 2.429 268 C HA 0.011 4.471 4.460 -0.000 0.000 0.277 268 C C 2.971 177.949 174.990 -0.020 0.000 1.262 268 C CA 0.812 59.832 59.018 0.004 0.000 1.733 268 C CB -0.746 26.998 27.740 0.006 0.000 2.010 268 C HN 0.485 nan 8.230 nan 0.000 0.483 269 R N 0.324 120.781 120.500 -0.072 0.000 2.115 269 R HA -0.012 4.328 4.340 -0.000 0.000 0.226 269 R C 2.460 178.719 176.300 -0.068 0.000 1.100 269 R CA 1.350 57.401 56.100 -0.082 0.000 0.980 269 R CB -0.612 29.603 30.300 -0.143 0.000 0.875 269 R HN 0.617 nan 8.270 nan 0.000 0.445 270 G N 1.091 109.838 108.800 -0.089 0.000 2.432 270 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.219 270 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.219 270 G C 1.149 176.093 174.900 0.073 0.000 1.135 270 G CA 0.409 45.503 45.100 -0.010 0.000 0.767 270 G HN 0.198 nan 8.290 nan 0.000 0.550 271 E N 0.134 120.380 120.200 0.076 0.000 2.502 271 E HA 0.160 4.510 4.350 -0.000 0.000 0.194 271 E C 1.779 178.412 176.600 0.055 0.000 1.062 271 E CA 0.657 57.113 56.400 0.093 0.000 0.867 271 E CB 0.315 30.066 29.700 0.086 0.000 0.888 271 E HN 0.495 nan 8.360 nan 0.000 0.510 272 G N 0.561 109.389 108.800 0.047 0.000 2.227 272 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.168 272 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.168 272 G C 0.668 175.644 174.900 0.127 0.000 1.006 272 G CA -0.279 44.866 45.100 0.074 0.000 0.684 272 G HN 0.455 nan 8.290 nan 0.000 0.489 273 G N 0.363 109.199 108.800 0.059 0.000 2.594 273 G HA2 0.623 4.583 3.960 -0.000 0.000 0.243 273 G HA3 0.623 4.583 3.960 -0.000 0.000 0.243 273 G C 0.234 175.171 174.900 0.063 0.000 1.229 273 G CA 0.387 45.546 45.100 0.098 0.000 0.843 273 G HN 1.506 nan 8.290 nan 0.000 0.578 274 I N -1.685 118.910 120.570 0.042 0.000 2.865 274 I HA 0.627 4.797 4.170 -0.000 0.000 0.302 274 I C -0.793 175.274 176.117 -0.084 0.000 1.140 274 I CA -1.374 59.885 61.300 -0.068 0.000 1.021 274 I CB 2.223 40.142 38.000 -0.135 0.000 1.233 274 I HN 0.240 nan 8.210 nan 0.000 0.427 275 L N 5.222 126.338 121.223 -0.179 0.000 2.312 275 L HA 0.635 4.975 4.340 -0.000 0.000 0.281 275 L C -0.185 176.566 176.870 -0.197 0.000 1.070 275 L CA -0.664 54.077 54.840 -0.166 0.000 0.805 275 L CB 1.465 43.339 42.059 -0.309 0.000 1.174 275 L HN 0.614 nan 8.230 nan 0.000 0.434 276 I N -0.544 120.103 120.570 0.127 0.000 2.969 276 I HA 0.600 4.770 4.170 -0.000 0.000 0.307 276 I C -0.863 175.516 176.117 0.437 0.000 1.149 276 I CA -0.918 60.533 61.300 0.251 0.000 1.008 276 I CB 2.204 40.308 38.000 0.172 0.000 1.232 276 I HN 0.572 nan 8.210 nan 0.000 0.435 277 N N 1.598 120.537 118.700 0.398 0.000 2.566 277 N HA 0.293 5.033 4.740 -0.000 0.000 0.299 277 N C 0.755 176.320 175.510 0.092 0.000 1.277 277 N CA -0.116 53.028 53.050 0.157 0.000 0.965 277 N CB 0.354 38.862 38.487 0.035 0.000 1.142 277 N HN 0.737 nan 8.380 nan 0.000 0.596 278 S N -1.881 113.813 115.700 -0.010 0.000 2.474 278 S HA -0.127 4.343 4.470 -0.000 0.000 0.235 278 S C 1.070 175.701 174.600 0.052 0.000 0.997 278 S CA 0.695 58.898 58.200 0.005 0.000 0.949 278 S CB -0.577 62.586 63.200 -0.063 0.000 0.766 278 S HN 0.645 nan 8.310 nan 0.000 0.517 279 Q N 0.501 120.333 119.800 0.054 0.000 2.320 279 Q HA 0.319 4.659 4.340 -0.000 0.000 0.201 279 Q C 1.235 177.282 176.000 0.078 0.000 0.910 279 Q CA 0.203 56.039 55.803 0.056 0.000 0.946 279 Q CB 0.152 28.915 28.738 0.041 0.000 1.062 279 Q HN 0.766 nan 8.270 nan 0.000 0.503 280 G N 1.762 110.630 108.800 0.112 0.000 2.162 280 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.260 280 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.260 280 G C -0.063 174.896 174.900 0.098 0.000 0.976 280 G CA 0.360 45.526 45.100 0.110 0.000 0.655 280 G HN 0.423 nan 8.290 nan 0.000 0.533 281 E N 0.309 120.584 120.200 0.125 0.000 2.313 281 E HA 0.346 4.696 4.350 -0.000 0.000 0.276 281 E C 0.645 177.330 176.600 0.141 0.000 1.031 281 E CA -0.817 55.658 56.400 0.124 0.000 0.857 281 E CB 0.326 30.112 29.700 0.143 0.000 1.040 281 E HN 0.313 nan 8.360 nan 0.000 0.408 282 R N 5.428 125.948 120.500 0.034 0.000 2.893 282 R HA 0.041 4.381 4.340 -0.000 0.000 0.243 282 R C 0.670 176.926 176.300 -0.073 0.000 1.481 282 R CA -0.142 55.902 56.100 -0.094 0.000 1.250 282 R CB -0.438 29.799 30.300 -0.105 0.000 1.213 282 R HN 0.562 nan 8.270 nan 0.000 0.609 283 F N 1.618 121.616 119.950 0.080 0.000 2.333 283 F HA -0.118 4.409 4.527 -0.000 0.000 0.300 283 F C 1.281 177.225 175.800 0.239 0.000 1.083 283 F CA 0.370 58.461 58.000 0.151 0.000 1.395 283 F CB -0.238 38.895 39.000 0.222 0.000 1.056 283 F HN 0.269 nan 8.300 nan 0.000 0.529 284 M N 1.061 120.550 119.600 -0.184 0.000 2.460 284 M HA -0.111 4.369 4.480 -0.000 0.000 0.263 284 M C 1.816 178.169 176.300 0.089 0.000 1.071 284 M CA 1.026 56.351 55.300 0.041 0.000 1.096 284 M CB -1.240 31.262 32.600 -0.163 0.000 1.408 284 M HN 0.414 nan 8.290 nan 0.000 0.463 285 E N -0.328 119.889 120.200 0.028 0.000 2.204 285 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 285 E C 2.125 178.749 176.600 0.040 0.000 0.990 285 E CA 0.798 57.212 56.400 0.024 0.000 0.821 285 E CB -0.043 29.657 29.700 0.000 0.000 0.750 285 E HN 0.468 nan 8.360 nan 0.000 0.477 286 R N -0.390 120.142 120.500 0.052 0.000 2.112 286 R HA -0.046 4.294 4.340 -0.000 0.000 0.216 286 R C 1.580 177.828 176.300 -0.085 0.000 1.080 286 R CA 0.694 56.761 56.100 -0.055 0.000 0.996 286 R CB 0.095 30.314 30.300 -0.135 0.000 0.902 286 R HN 0.141 nan 8.270 nan 0.000 0.449 287 Y N -0.635 119.723 120.300 0.097 0.000 2.365 287 Y HA 0.242 4.792 4.550 -0.000 0.000 0.293 287 Y C 0.701 176.654 175.900 0.088 0.000 1.119 287 Y CA 0.636 58.797 58.100 0.101 0.000 1.203 287 Y CB 0.533 39.076 38.460 0.137 0.000 1.026 287 Y HN 0.095 nan 8.280 nan 0.000 0.549 288 A N -0.557 122.397 122.820 0.225 0.000 3.127 288 A HA 0.412 4.732 4.320 -0.000 0.000 0.319 288 A C -2.184 175.462 177.584 0.105 0.000 1.104 288 A CA -1.173 50.962 52.037 0.165 0.000 0.802 288 A CB 0.205 19.304 19.000 0.166 0.000 1.193 288 A HN -0.013 nan 8.150 nan 0.000 0.479 289 P HA -0.217 nan 4.420 nan 0.000 0.218 289 P C 1.560 178.885 177.300 0.042 0.000 1.154 289 P CA 1.650 64.778 63.100 0.046 0.000 0.872 289 P CB 0.301 32.021 31.700 0.034 0.000 0.790 290 V N -0.432 119.515 119.914 0.054 0.000 2.283 290 V HA -0.054 4.066 4.120 -0.000 0.000 0.239 290 V C 2.427 178.553 176.094 0.054 0.000 1.035 290 V CA 2.063 64.392 62.300 0.048 0.000 1.018 290 V CB -1.695 30.157 31.823 0.048 0.000 0.658 290 V HN 0.050 nan 8.190 nan 0.000 0.459 291 A N -1.410 121.462 122.820 0.087 0.000 2.066 291 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 291 A C 1.468 179.067 177.584 0.025 0.000 1.157 291 A CA 1.262 53.343 52.037 0.074 0.000 0.670 291 A CB -0.218 18.870 19.000 0.146 0.000 0.804 291 A HN 0.613 nan 8.150 nan 0.000 0.453 292 K N -1.607 118.811 120.400 0.030 0.000 1.699 292 K HA -0.296 4.024 4.320 -0.000 0.000 0.127 292 K C 0.418 176.985 176.600 -0.055 0.000 1.157 292 K CA 1.984 58.266 56.287 -0.008 0.000 0.341 292 K CB -1.391 31.092 32.500 -0.029 0.000 0.645 292 K HN 0.426 nan 8.250 nan 0.000 0.848 293 D N 0.972 121.314 120.400 -0.097 0.000 2.378 293 D HA 0.027 4.667 4.640 -0.000 0.000 0.227 293 D C 0.841 177.056 176.300 -0.142 0.000 1.012 293 D CA 0.744 54.662 54.000 -0.136 0.000 0.905 293 D CB -0.004 40.708 40.800 -0.146 0.000 0.895 293 D HN 0.188 nan 8.370 nan 0.000 0.532 294 L N 0.216 121.369 121.223 -0.117 0.000 3.017 294 L HA 0.400 4.740 4.340 -0.000 0.000 0.255 294 L C 0.764 177.541 176.870 -0.155 0.000 1.247 294 L CA -0.595 54.158 54.840 -0.144 0.000 1.038 294 L CB 0.158 42.153 42.059 -0.106 0.000 1.380 294 L HN -0.013 nan 8.230 nan 0.000 0.548 295 A N 0.132 122.851 122.820 -0.167 0.000 2.292 295 A HA 0.439 4.759 4.320 -0.000 0.000 0.265 295 A C 0.834 178.110 177.584 -0.513 0.000 1.133 295 A CA -0.060 51.803 52.037 -0.290 0.000 0.807 295 A CB 0.269 19.187 19.000 -0.136 0.000 1.102 295 A HN 0.372 nan 8.150 nan 0.000 0.502 296 S N -0.714 114.420 115.700 -0.945 0.000 2.584 296 S HA 0.165 4.635 4.470 -0.000 0.000 0.270 296 S C 0.954 175.343 174.600 -0.350 0.000 1.346 296 S CA 0.091 57.907 58.200 -0.641 0.000 1.018 296 S CB 0.461 63.242 63.200 -0.698 0.000 0.899 296 S HN 0.637 nan 8.310 nan 0.000 0.542 297 R N 1.113 121.456 120.500 -0.261 0.000 2.096 297 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 297 R C 1.924 178.145 176.300 -0.131 0.000 1.127 297 R CA 1.749 57.721 56.100 -0.212 0.000 0.968 297 R CB -0.521 29.657 30.300 -0.203 0.000 0.861 297 R HN 0.903 nan 8.270 nan 0.000 0.440 298 D N 0.171 120.520 120.400 -0.086 0.000 2.144 298 D HA -0.112 4.528 4.640 -0.000 0.000 0.200 298 D C 1.784 178.041 176.300 -0.072 0.000 0.978 298 D CA 0.958 54.936 54.000 -0.036 0.000 0.833 298 D CB -0.357 40.460 40.800 0.029 0.000 0.961 298 D HN 0.085 nan 8.370 nan 0.000 0.470 299 V N 0.864 120.733 119.914 -0.074 0.000 2.323 299 V HA -0.168 3.952 4.120 -0.000 0.000 0.244 299 V C 2.919 178.962 176.094 -0.085 0.000 1.041 299 V CA 0.982 63.258 62.300 -0.041 0.000 1.025 299 V CB -0.181 31.652 31.823 0.016 0.000 0.656 299 V HN 0.088 nan 8.190 nan 0.000 0.451 300 V N -0.257 119.586 119.914 -0.119 0.000 2.343 300 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 300 V C 2.577 178.609 176.094 -0.103 0.000 1.051 300 V CA 2.284 64.519 62.300 -0.108 0.000 1.036 300 V CB -0.689 31.051 31.823 -0.138 0.000 0.654 300 V HN 0.526 nan 8.190 nan 0.000 0.451 301 S N -0.603 115.026 115.700 -0.117 0.000 2.368 301 S HA -0.196 4.274 4.470 -0.000 0.000 0.225 301 S C 2.131 176.617 174.600 -0.190 0.000 1.030 301 S CA 1.490 59.618 58.200 -0.121 0.000 0.999 301 S CB -0.310 62.837 63.200 -0.088 0.000 0.844 301 S HN 0.505 nan 8.310 nan 0.000 0.459 302 R N 0.871 121.231 120.500 -0.234 0.000 2.081 302 R HA -0.018 4.322 4.340 -0.000 0.000 0.235 302 R C 2.612 178.828 176.300 -0.141 0.000 1.131 302 R CA 1.496 57.432 56.100 -0.273 0.000 0.960 302 R CB -0.423 29.725 30.300 -0.253 0.000 0.856 302 R HN 0.286 nan 8.270 nan 0.000 0.436 303 S N 0.992 116.529 115.700 -0.273 0.000 2.356 303 S HA -0.160 4.310 4.470 -0.000 0.000 0.223 303 S C 1.950 176.256 174.600 -0.490 0.000 1.032 303 S CA 1.449 59.241 58.200 -0.680 0.000 1.005 303 S CB -0.130 62.608 63.200 -0.771 0.000 0.867 303 S HN 0.254 nan 8.310 nan 0.000 0.449 304 M N 0.979 120.449 119.600 -0.216 0.000 2.108 304 M HA -0.114 4.366 4.480 -0.000 0.000 0.261 304 M C 2.346 178.523 176.300 -0.205 0.000 1.066 304 M CA 1.366 56.545 55.300 -0.201 0.000 1.107 304 M CB -1.093 31.497 32.600 -0.018 0.000 1.356 304 M HN 0.238 nan 8.290 nan 0.000 0.406 305 T N 1.107 115.590 114.554 -0.118 0.000 2.746 305 T HA -0.081 4.269 4.350 -0.000 0.000 0.267 305 T C 1.753 176.447 174.700 -0.010 0.000 1.039 305 T CA 1.275 63.356 62.100 -0.030 0.000 1.142 305 T CB -0.343 68.546 68.868 0.034 0.000 0.866 305 T HN 0.310 nan 8.240 nan 0.000 0.444 306 I N 0.884 121.452 120.570 -0.003 0.000 2.202 306 I HA -0.128 4.042 4.170 -0.000 0.000 0.242 306 I C 2.738 178.803 176.117 -0.086 0.000 1.091 306 I CA 1.048 62.335 61.300 -0.022 0.000 1.368 306 I CB -0.340 37.695 38.000 0.058 0.000 1.058 306 I HN 0.117 nan 8.210 nan 0.000 0.410 307 E N 0.888 120.967 120.200 -0.201 0.000 2.097 307 E HA -0.227 4.123 4.350 -0.000 0.000 0.196 307 E C 2.262 178.731 176.600 -0.219 0.000 1.000 307 E CA 1.523 57.757 56.400 -0.277 0.000 0.804 307 E CB -0.315 28.994 29.700 -0.651 0.000 0.740 307 E HN 0.553 nan 8.360 nan 0.000 0.454 308 I N 0.563 121.013 120.570 -0.199 0.000 2.252 308 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 308 I C 2.561 178.612 176.117 -0.110 0.000 1.102 308 I CA 0.868 62.075 61.300 -0.155 0.000 1.385 308 I CB -0.183 37.742 38.000 -0.125 0.000 1.064 308 I HN -0.014 nan 8.210 nan 0.000 0.414 309 R N 0.798 121.245 120.500 -0.089 0.000 2.127 309 R HA -0.158 4.182 4.340 -0.000 0.000 0.238 309 R C 1.482 177.734 176.300 -0.079 0.000 1.134 309 R CA 1.176 57.228 56.100 -0.079 0.000 0.975 309 R CB -0.314 29.932 30.300 -0.089 0.000 0.865 309 R HN 0.490 nan 8.270 nan 0.000 0.447 310 E N -0.485 119.667 120.200 -0.080 0.000 2.476 310 E HA 0.062 4.412 4.350 -0.000 0.000 0.191 310 E C 0.611 177.168 176.600 -0.071 0.000 1.064 310 E CA 0.305 56.664 56.400 -0.069 0.000 0.866 310 E CB 0.612 30.280 29.700 -0.053 0.000 0.952 310 E HN 0.539 nan 8.360 nan 0.000 0.492 311 G N 2.192 110.942 108.800 -0.084 0.000 2.141 311 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.242 311 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.242 311 G C 0.688 175.531 174.900 -0.095 0.000 0.982 311 G CA -0.085 44.965 45.100 -0.082 0.000 0.662 311 G HN 0.248 nan 8.290 nan 0.000 0.527 312 R N 0.451 120.880 120.500 -0.119 0.000 2.609 312 R HA 0.386 4.726 4.340 -0.000 0.000 0.326 312 R C 1.384 177.574 176.300 -0.183 0.000 1.090 312 R CA 0.219 56.243 56.100 -0.126 0.000 1.072 312 R CB 0.601 30.834 30.300 -0.112 0.000 1.330 312 R HN 0.343 nan 8.270 nan 0.000 0.572 313 G N 0.199 108.873 108.800 -0.210 0.000 2.539 313 G HA2 0.272 4.232 3.960 -0.000 0.000 0.258 313 G HA3 0.272 4.232 3.960 -0.000 0.000 0.258 313 G C -0.002 174.675 174.900 -0.372 0.000 1.202 313 G CA -0.418 44.502 45.100 -0.300 0.000 0.851 313 G HN 0.186 nan 8.290 nan 0.000 0.556 314 C N -0.672 118.255 119.300 -0.621 0.000 2.354 314 C HA 0.997 5.457 4.460 -0.000 0.000 0.381 314 C C 1.013 175.487 174.990 -0.861 0.000 1.240 314 C CA 0.502 59.100 59.018 -0.701 0.000 2.089 314 C CB 0.486 27.596 27.740 -1.050 0.000 2.234 314 C HN 1.668 nan 8.230 nan 0.000 0.544 315 G N 1.653 110.199 108.800 -0.423 0.000 2.781 315 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.683 315 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.683 315 G C -1.658 173.187 174.900 -0.092 0.000 1.390 315 G CA -0.090 44.912 45.100 -0.162 0.000 0.850 315 G HN 0.507 nan 8.290 nan 0.000 0.557 316 P HA -0.027 nan 4.420 nan 0.000 0.220 316 P C 0.868 178.168 177.300 0.001 0.000 1.148 316 P CA 1.555 64.666 63.100 0.019 0.000 0.803 316 P CB 0.180 31.916 31.700 0.061 0.000 0.782 317 E N -0.246 119.953 120.200 -0.002 0.000 2.481 317 E HA 0.072 4.422 4.350 -0.000 0.000 0.198 317 E C 0.355 176.911 176.600 -0.073 0.000 1.027 317 E CA -0.263 56.137 56.400 0.001 0.000 0.900 317 E CB -0.131 29.618 29.700 0.082 0.000 0.993 317 E HN 0.297 nan 8.360 nan 0.000 0.482 318 K N 1.725 122.024 120.400 -0.169 0.000 3.071 318 K HA -0.179 4.141 4.320 -0.000 0.000 0.262 318 K C -0.117 176.340 176.600 -0.239 0.000 0.977 318 K CA 1.099 57.244 56.287 -0.238 0.000 0.721 318 K CB -1.085 31.327 32.500 -0.147 0.000 1.293 318 K HN 0.234 nan 8.250 nan 0.000 0.475 319 D N -0.809 119.421 120.400 -0.283 0.000 2.469 319 D HA 0.005 4.645 4.640 -0.000 0.000 0.215 319 D C 0.573 176.793 176.300 -0.132 0.000 1.154 319 D CA 0.089 54.009 54.000 -0.134 0.000 0.832 319 D CB 0.131 40.965 40.800 0.055 0.000 1.008 319 D HN 0.599 nan 8.370 nan 0.000 0.506 320 H N -1.619 117.260 119.070 -0.319 0.000 2.943 320 H HA 0.664 5.220 4.556 -0.000 0.000 0.323 320 H C -0.558 174.583 175.328 -0.312 0.000 1.296 320 H CA -0.961 54.915 56.048 -0.287 0.000 1.155 320 H CB 1.341 30.835 29.762 -0.447 0.000 1.882 320 H HN -0.089 nan 8.280 nan 0.000 0.553 321 V N -2.139 117.729 119.914 -0.077 0.000 3.184 321 V HA 0.588 4.708 4.120 -0.000 0.000 0.308 321 V C -1.070 175.000 176.094 -0.041 0.000 1.243 321 V CA -1.097 61.117 62.300 -0.143 0.000 1.058 321 V CB 1.625 33.475 31.823 0.045 0.000 1.183 321 V HN 0.765 nan 8.190 nan 0.000 0.471 322 Y N 0.158 120.565 120.300 0.177 0.000 2.429 322 Y HA 0.736 5.286 4.550 -0.000 0.000 0.342 322 Y C -0.493 175.473 175.900 0.110 0.000 1.004 322 Y CA -0.959 57.229 58.100 0.148 0.000 1.075 322 Y CB 2.234 40.771 38.460 0.127 0.000 1.214 322 Y HN 0.604 nan 8.280 nan 0.000 0.455 323 L N 4.360 125.752 121.223 0.282 0.000 2.280 323 L HA 0.371 4.711 4.340 -0.000 0.000 0.287 323 L C -0.663 176.268 176.870 0.101 0.000 1.023 323 L CA -0.432 54.494 54.840 0.143 0.000 0.819 323 L CB 1.305 43.431 42.059 0.111 0.000 1.212 323 L HN 0.664 nan 8.230 nan 0.000 0.420 324 Q N 4.775 124.604 119.800 0.049 0.000 2.303 324 Q HA 0.415 4.755 4.340 -0.000 0.000 0.257 324 Q C -0.638 175.370 176.000 0.013 0.000 0.941 324 Q CA -0.331 55.448 55.803 -0.040 0.000 0.931 324 Q CB 1.060 29.709 28.738 -0.148 0.000 1.215 324 Q HN 0.942 nan 8.270 nan 0.000 0.437 325 L N 3.860 125.053 121.223 -0.051 0.000 2.920 325 L HA 0.106 4.446 4.340 -0.000 0.000 0.257 325 L C 1.713 178.479 176.870 -0.174 0.000 1.150 325 L CA -0.187 54.589 54.840 -0.106 0.000 0.959 325 L CB -0.041 41.988 42.059 -0.050 0.000 1.321 325 L HN 0.767 nan 8.230 nan 0.000 0.555 326 H N -0.181 118.915 119.070 0.045 0.000 2.561 326 H HA -0.094 4.462 4.556 0.000 0.000 0.278 326 H C 1.590 176.935 175.328 0.027 0.000 1.014 326 H CA 1.034 57.093 56.048 0.017 0.000 1.211 326 H CB -0.278 29.502 29.762 0.030 0.000 1.365 326 H HN 0.554 nan 8.280 nan 0.000 0.594 327 H N 0.420 119.477 119.070 -0.022 0.000 2.551 327 H HA 0.233 4.789 4.556 -0.000 0.000 0.266 327 H C 0.597 175.938 175.328 0.022 0.000 0.977 327 H CA -0.327 55.742 56.048 0.035 0.000 1.163 327 H CB -0.252 29.495 29.762 -0.025 0.000 1.381 327 H HN 0.249 nan 8.280 nan 0.000 0.581 328 L N 2.120 123.085 121.223 -0.430 0.000 2.399 328 L HA 0.314 4.654 4.340 -0.000 0.000 0.266 328 L C -2.071 174.738 176.870 -0.102 0.000 1.114 328 L CA -2.128 52.546 54.840 -0.276 0.000 0.804 328 L CB 0.728 42.603 42.059 -0.307 0.000 1.146 328 L HN -0.037 nan 8.230 nan 0.000 0.451 329 P HA 0.062 nan 4.420 nan 0.000 0.267 329 P C -1.989 175.294 177.300 -0.029 0.000 1.205 329 P CA -1.062 62.021 63.100 -0.028 0.000 0.765 329 P CB 0.160 31.849 31.700 -0.020 0.000 0.828 330 P HA -0.217 nan 4.420 nan 0.000 0.219 330 P C 1.357 178.647 177.300 -0.017 0.000 1.146 330 P CA 1.272 64.364 63.100 -0.014 0.000 0.808 330 P CB 0.256 31.952 31.700 -0.006 0.000 0.779 331 Q N 0.548 120.337 119.800 -0.018 0.000 2.167 331 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 331 Q C 2.414 178.396 176.000 -0.029 0.000 0.970 331 Q CA 1.565 57.355 55.803 -0.022 0.000 0.855 331 Q CB -0.941 27.784 28.738 -0.021 0.000 0.911 331 Q HN 0.265 nan 8.270 nan 0.000 0.438 332 Q N -0.627 119.155 119.800 -0.030 0.000 2.119 332 Q HA -0.108 4.232 4.340 -0.000 0.000 0.201 332 Q C 1.922 177.906 176.000 -0.027 0.000 0.972 332 Q CA 1.189 56.973 55.803 -0.033 0.000 0.847 332 Q CB -0.033 28.688 28.738 -0.030 0.000 0.903 332 Q HN 0.474 nan 8.270 nan 0.000 0.433 333 L N -0.004 121.204 121.223 -0.026 0.000 2.046 333 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 333 L C 2.537 179.401 176.870 -0.010 0.000 1.077 333 L CA 1.036 55.866 54.840 -0.016 0.000 0.747 333 L CB -0.580 41.468 42.059 -0.017 0.000 0.896 333 L HN 0.253 nan 8.230 nan 0.000 0.432 334 A N -0.723 122.088 122.820 -0.015 0.000 1.968 334 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 334 A C 2.334 179.906 177.584 -0.020 0.000 1.169 334 A CA 2.044 54.073 52.037 -0.014 0.000 0.638 334 A CB -0.609 18.381 19.000 -0.015 0.000 0.812 334 A HN 0.352 nan 8.150 nan 0.000 0.446 335 T N -0.869 113.666 114.554 -0.032 0.000 2.937 335 T HA 0.003 4.353 4.350 -0.000 0.000 0.260 335 T C 2.003 176.673 174.700 -0.050 0.000 1.051 335 T CA 0.929 62.999 62.100 -0.049 0.000 1.141 335 T CB -0.047 68.776 68.868 -0.076 0.000 0.879 335 T HN 0.323 nan 8.240 nan 0.000 0.459 336 R N 0.558 121.037 120.500 -0.035 0.000 2.206 336 R HA 0.325 4.665 4.340 -0.000 0.000 0.198 336 R C 0.852 177.179 176.300 0.045 0.000 0.986 336 R CA 0.470 56.571 56.100 0.002 0.000 1.029 336 R CB -0.087 30.228 30.300 0.025 0.000 0.966 336 R HN 0.347 nan 8.270 nan 0.000 0.487 337 L N 2.271 123.511 121.223 0.029 0.000 3.186 337 L HA 0.267 4.607 4.340 -0.000 0.000 0.292 337 L C -1.622 175.262 176.870 0.023 0.000 1.303 337 L CA -0.957 53.905 54.840 0.036 0.000 0.940 337 L CB 1.309 43.389 42.059 0.035 0.000 1.358 337 L HN -0.113 nan 8.230 nan 0.000 0.581 338 P HA -0.122 nan 4.420 nan 0.000 0.219 338 P C 1.536 178.842 177.300 0.009 0.000 1.150 338 P CA 1.444 64.548 63.100 0.006 0.000 0.814 338 P CB 0.421 32.119 31.700 -0.004 0.000 0.787 339 G N 1.416 110.223 108.800 0.012 0.000 2.404 339 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.215 339 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.215 339 G C 1.524 176.443 174.900 0.032 0.000 1.174 339 G CA 1.144 46.252 45.100 0.013 0.000 0.780 339 G HN 0.373 nan 8.290 nan 0.000 0.537 340 I N -0.698 119.895 120.570 0.037 0.000 2.493 340 I HA 0.064 4.234 4.170 -0.000 0.000 0.254 340 I C 2.422 178.568 176.117 0.049 0.000 1.160 340 I CA 1.450 62.777 61.300 0.046 0.000 1.445 340 I CB -0.542 37.483 38.000 0.041 0.000 1.086 340 I HN -0.030 nan 8.210 nan 0.000 0.433 341 S N 0.788 116.510 115.700 0.037 0.000 2.368 341 S HA -0.236 4.234 4.470 -0.000 0.000 0.225 341 S C 1.946 176.569 174.600 0.037 0.000 1.030 341 S CA 1.866 60.086 58.200 0.033 0.000 0.999 341 S CB -0.415 62.796 63.200 0.020 0.000 0.844 341 S HN 0.701 nan 8.310 nan 0.000 0.459 342 E N 1.140 121.361 120.200 0.035 0.000 2.072 342 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 342 E C 2.013 178.655 176.600 0.069 0.000 0.985 342 E CA 1.689 58.110 56.400 0.035 0.000 0.801 342 E CB -0.593 29.120 29.700 0.022 0.000 0.750 342 E HN 0.358 nan 8.360 nan 0.000 0.452 343 T N 0.285 114.906 114.554 0.112 0.000 2.746 343 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 343 T C 1.811 176.651 174.700 0.233 0.000 1.039 343 T CA 1.405 63.641 62.100 0.226 0.000 1.142 343 T CB -0.514 68.463 68.868 0.180 0.000 0.866 343 T HN 0.362 nan 8.240 nan 0.000 0.444 344 A N 1.232 124.135 122.820 0.138 0.000 1.933 344 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 344 A C 2.218 179.861 177.584 0.099 0.000 1.175 344 A CA 1.862 53.971 52.037 0.121 0.000 0.628 344 A CB -0.601 18.450 19.000 0.084 0.000 0.814 344 A HN 0.419 nan 8.150 nan 0.000 0.444 345 M N 0.069 119.706 119.600 0.061 0.000 2.123 345 M HA 0.038 4.518 4.480 -0.000 0.000 0.263 345 M C 1.821 178.109 176.300 -0.020 0.000 1.069 345 M CA 1.498 56.810 55.300 0.021 0.000 1.133 345 M CB -0.672 31.930 32.600 0.004 0.000 1.356 345 M HN 0.373 nan 8.290 nan 0.000 0.415 346 I N -1.018 119.516 120.570 -0.061 0.000 2.179 346 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 346 I C 1.504 177.395 176.117 -0.377 0.000 1.088 346 I CA 1.387 62.528 61.300 -0.265 0.000 1.357 346 I CB -0.397 37.344 38.000 -0.432 0.000 1.051 346 I HN 0.177 nan 8.210 nan 0.000 0.409 347 F N -0.253 119.704 119.950 0.011 0.000 2.746 347 F HA 0.254 4.781 4.527 0.000 0.000 0.297 347 F C 1.843 177.653 175.800 0.017 0.000 1.113 347 F CA 0.484 58.489 58.000 0.009 0.000 1.367 347 F CB 0.141 39.143 39.000 0.003 0.000 1.111 347 F HN -0.053 nan 8.300 nan 0.000 0.590 348 A N -0.836 122.079 122.820 0.158 0.000 2.600 348 A HA 0.521 4.841 4.320 -0.000 0.000 0.252 348 A C 1.587 179.221 177.584 0.083 0.000 1.200 348 A CA 0.395 52.508 52.037 0.126 0.000 0.981 348 A CB -0.497 18.585 19.000 0.137 0.000 1.207 348 A HN 0.370 nan 8.150 nan 0.000 0.577 349 G N -0.285 108.545 108.800 0.051 0.000 2.225 349 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.267 349 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.267 349 G C 0.104 175.024 174.900 0.034 0.000 1.024 349 G CA 0.512 45.628 45.100 0.028 0.000 0.784 349 G HN 0.953 nan 8.290 nan 0.000 0.507 350 V N 0.587 120.529 119.914 0.046 0.000 2.427 350 V HA 0.466 4.586 4.120 -0.000 0.000 0.286 350 V C 0.036 176.150 176.094 0.033 0.000 1.034 350 V CA -0.731 61.595 62.300 0.042 0.000 0.893 350 V CB 1.910 33.770 31.823 0.061 0.000 0.982 350 V HN 0.361 nan 8.190 nan 0.000 0.452 351 D N 3.647 124.060 120.400 0.022 0.000 2.359 351 D HA 0.153 4.793 4.640 -0.000 0.000 0.230 351 D C 0.979 177.297 176.300 0.031 0.000 1.118 351 D CA -0.373 53.638 54.000 0.018 0.000 0.844 351 D CB 1.876 42.678 40.800 0.005 0.000 1.059 351 D HN 0.366 nan 8.370 nan 0.000 0.493 352 V N 2.131 122.069 119.914 0.039 0.000 3.078 352 V HA -0.125 3.995 4.120 -0.000 0.000 0.265 352 V C 1.792 177.928 176.094 0.070 0.000 1.122 352 V CA 1.878 64.211 62.300 0.055 0.000 1.141 352 V CB -1.467 30.381 31.823 0.042 0.000 0.735 352 V HN 0.653 nan 8.190 nan 0.000 0.498 353 T N -2.855 111.727 114.554 0.047 0.000 3.088 353 T HA 0.109 4.459 4.350 -0.000 0.000 0.259 353 T C 1.526 176.259 174.700 0.054 0.000 1.122 353 T CA 1.028 63.159 62.100 0.052 0.000 1.095 353 T CB -0.117 68.763 68.868 0.020 0.000 0.930 353 T HN 0.604 nan 8.240 nan 0.000 0.508 354 K N -0.329 120.083 120.400 0.020 0.000 2.462 354 K HA 0.291 4.611 4.320 -0.000 0.000 0.201 354 K C 0.158 176.666 176.600 -0.155 0.000 1.268 354 K CA 0.111 56.348 56.287 -0.084 0.000 0.933 354 K CB 0.782 33.241 32.500 -0.069 0.000 1.162 354 K HN 0.188 nan 8.250 nan 0.000 0.527 355 E N 0.724 120.927 120.200 0.005 0.000 2.393 355 E HA 0.322 4.672 4.350 -0.000 0.000 0.273 355 E C -2.787 173.876 176.600 0.105 0.000 0.918 355 E CA -2.164 54.245 56.400 0.015 0.000 0.773 355 E CB 2.146 31.819 29.700 -0.045 0.000 1.275 355 E HN -0.119 nan 8.360 nan 0.000 0.451 356 P HA 0.341 nan 4.420 nan 0.000 0.276 356 P C -0.162 177.144 177.300 0.011 0.000 1.252 356 P CA -0.324 62.758 63.100 -0.030 0.000 0.802 356 P CB 0.906 32.476 31.700 -0.217 0.000 1.035 357 I N 2.671 123.312 120.570 0.119 0.000 2.353 357 I HA 0.254 4.424 4.170 -0.000 0.000 0.293 357 I C -1.931 174.364 176.117 0.295 0.000 0.992 357 I CA -2.682 58.718 61.300 0.165 0.000 1.268 357 I CB 1.535 39.610 38.000 0.125 0.000 1.387 357 I HN 0.148 nan 8.210 nan 0.000 0.478 358 P HA 0.192 nan 4.420 nan 0.000 0.282 358 P C -0.854 176.521 177.300 0.125 0.000 1.262 358 P CA -0.056 63.173 63.100 0.215 0.000 0.773 358 P CB 1.316 32.961 31.700 -0.092 0.000 0.879 359 V N 2.410 122.414 119.914 0.149 0.000 3.159 359 V HA 0.868 4.988 4.120 -0.000 0.000 0.308 359 V C -0.558 175.631 176.094 0.158 0.000 1.190 359 V CA -1.201 61.185 62.300 0.144 0.000 1.037 359 V CB 2.032 33.935 31.823 0.133 0.000 1.060 359 V HN 0.626 nan 8.190 nan 0.000 0.437 360 L N -2.264 119.048 121.223 0.149 0.000 2.710 360 L HA 0.837 5.177 4.340 -0.000 0.000 0.260 360 L C -3.206 173.731 176.870 0.112 0.000 0.993 360 L CA -1.981 52.939 54.840 0.133 0.000 0.877 360 L CB 1.993 44.158 42.059 0.177 0.000 1.461 360 L HN 0.441 nan 8.230 nan 0.000 0.413 361 P HA 0.238 nan 4.420 nan 0.000 0.265 361 P C -1.093 176.301 177.300 0.156 0.000 1.193 361 P CA 0.440 63.600 63.100 0.100 0.000 0.765 361 P CB 0.788 32.495 31.700 0.013 0.000 0.823 362 T N 2.055 116.727 114.554 0.197 0.000 2.971 362 T HA 0.217 4.567 4.350 -0.000 0.000 0.304 362 T C -0.328 174.442 174.700 0.117 0.000 1.038 362 T CA -0.577 61.620 62.100 0.161 0.000 1.007 362 T CB 0.932 69.841 68.868 0.068 0.000 1.055 362 T HN -0.031 nan 8.240 nan 0.000 0.451 363 V N 3.307 123.202 119.914 -0.030 0.000 2.681 363 V HA 0.028 4.148 4.120 -0.000 0.000 0.306 363 V C 1.022 177.033 176.094 -0.139 0.000 1.077 363 V CA 1.123 63.193 62.300 -0.384 0.000 1.224 363 V CB 0.312 31.740 31.823 -0.658 0.000 0.879 363 V HN 1.079 nan 8.190 nan 0.000 0.494 364 H N 3.510 122.431 119.070 -0.250 0.000 3.051 364 H HA 0.280 4.836 4.556 -0.000 0.000 0.218 364 H C -0.480 174.835 175.328 -0.022 0.000 0.898 364 H CA 0.150 56.148 56.048 -0.084 0.000 0.989 364 H CB 0.677 30.475 29.762 0.060 0.000 1.343 364 H HN 0.592 nan 8.280 nan 0.000 0.499 365 Y N 0.521 120.667 120.300 -0.256 0.000 2.558 365 Y HA 0.382 4.932 4.550 -0.000 0.000 0.333 365 Y C -1.906 173.827 175.900 -0.278 0.000 1.125 365 Y CA -1.173 56.746 58.100 -0.302 0.000 1.039 365 Y CB 1.325 39.653 38.460 -0.221 0.000 1.331 365 Y HN 0.101 nan 8.280 nan 0.000 0.456 366 N N 5.187 123.237 118.700 -1.085 0.000 2.457 366 N HA 0.271 5.011 4.740 -0.000 0.000 0.250 366 N C 0.251 175.401 175.510 -0.599 0.000 0.982 366 N CA -0.520 52.085 53.050 -0.741 0.000 0.941 366 N CB 1.265 39.267 38.487 -0.808 0.000 1.120 366 N HN 0.690 nan 8.380 nan 0.000 0.505 367 M N 0.840 120.390 119.600 -0.084 0.000 2.175 367 M HA 0.051 4.531 4.480 -0.000 0.000 0.264 367 M C 1.391 177.761 176.300 0.115 0.000 1.063 367 M CA 0.761 56.162 55.300 0.168 0.000 1.119 367 M CB -0.222 32.513 32.600 0.226 0.000 1.377 367 M HN 0.596 nan 8.290 nan 0.000 0.415 368 G N -1.033 107.837 108.800 0.116 0.000 2.634 368 G HA2 0.496 4.456 3.960 -0.000 0.000 0.255 368 G HA3 0.496 4.456 3.960 -0.000 0.000 0.255 368 G C 0.169 175.114 174.900 0.076 0.000 1.205 368 G CA -0.070 45.108 45.100 0.130 0.000 0.884 368 G HN 0.571 nan 8.290 nan 0.000 0.549 369 G N -1.335 107.491 108.800 0.043 0.000 2.399 369 G HA2 0.302 4.262 3.960 -0.000 0.000 0.256 369 G HA3 0.302 4.262 3.960 -0.000 0.000 0.256 369 G C -1.054 173.813 174.900 -0.054 0.000 1.236 369 G CA -0.872 44.233 45.100 0.008 0.000 0.914 369 G HN 0.722 nan 8.290 nan 0.000 0.482 370 I N 3.551 124.076 120.570 -0.074 0.000 2.396 370 I HA 0.279 4.449 4.170 -0.000 0.000 0.289 370 I C -1.749 174.294 176.117 -0.124 0.000 1.056 370 I CA -1.567 59.670 61.300 -0.104 0.000 1.365 370 I CB 1.556 39.499 38.000 -0.096 0.000 1.407 370 I HN 0.153 nan 8.210 nan 0.000 0.509 371 P HA 0.117 nan 4.420 nan 0.000 0.271 371 P C -0.523 176.681 177.300 -0.160 0.000 1.216 371 P CA -0.050 62.951 63.100 -0.165 0.000 0.771 371 P CB 1.004 32.602 31.700 -0.170 0.000 0.864 372 T N -0.422 114.026 114.554 -0.176 0.000 2.838 372 T HA 0.537 4.887 4.350 -0.000 0.000 0.292 372 T C -0.084 174.522 174.700 -0.158 0.000 1.113 372 T CA -0.846 61.148 62.100 -0.175 0.000 1.008 372 T CB 1.050 69.805 68.868 -0.189 0.000 1.259 372 T HN 0.424 nan 8.240 nan 0.000 0.520 373 N N -0.314 118.295 118.700 -0.152 0.000 2.538 373 N HA 0.216 4.956 4.740 -0.000 0.000 0.292 373 N C 0.760 176.205 175.510 -0.108 0.000 1.262 373 N CA -0.966 52.024 53.050 -0.100 0.000 0.976 373 N CB -0.224 38.190 38.487 -0.123 0.000 1.161 373 N HN 0.910 nan 8.380 nan 0.000 0.598 374 Y N -2.310 117.951 120.300 -0.067 0.000 2.616 374 Y HA 0.267 4.817 4.550 -0.000 0.000 0.296 374 Y C 0.763 176.645 175.900 -0.031 0.000 1.154 374 Y CA 0.582 58.671 58.100 -0.018 0.000 1.325 374 Y CB -0.120 38.350 38.460 0.016 0.000 1.007 374 Y HN 0.398 nan 8.280 nan 0.000 0.542 375 K N 0.382 120.427 120.400 -0.591 0.000 2.374 375 K HA 0.314 4.634 4.320 -0.000 0.000 0.196 375 K C 1.356 177.897 176.600 -0.099 0.000 1.023 375 K CA 0.470 56.489 56.287 -0.448 0.000 1.103 375 K CB 0.342 32.542 32.500 -0.499 0.000 0.848 375 K HN 0.552 nan 8.250 nan 0.000 0.528 376 G N 1.569 110.333 108.800 -0.060 0.000 2.175 376 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.244 376 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.244 376 G C -0.222 174.648 174.900 -0.050 0.000 0.982 376 G CA -0.255 44.869 45.100 0.039 0.000 0.641 376 G HN 0.338 nan 8.290 nan 0.000 0.527 377 Q N 0.332 119.976 119.800 -0.261 0.000 2.288 377 Q HA 0.541 4.881 4.340 -0.000 0.000 0.254 377 Q C 0.473 176.258 176.000 -0.358 0.000 0.932 377 Q CA -0.525 54.928 55.803 -0.584 0.000 0.902 377 Q CB 2.225 30.637 28.738 -0.544 0.000 1.203 377 Q HN 0.166 nan 8.270 nan 0.000 0.415 378 V N 4.534 124.237 119.914 -0.351 0.000 2.637 378 V HA 0.187 4.307 4.120 -0.000 0.000 0.296 378 V C 0.284 176.267 176.094 -0.185 0.000 1.046 378 V CA 0.103 62.271 62.300 -0.219 0.000 1.066 378 V CB 0.165 31.879 31.823 -0.181 0.000 0.968 378 V HN 0.606 nan 8.190 nan 0.000 0.483 379 I N 1.568 122.057 120.570 -0.135 0.000 2.892 379 I HA 0.824 4.994 4.170 -0.000 0.000 0.306 379 I C -0.283 175.804 176.117 -0.050 0.000 1.078 379 I CA -0.386 60.861 61.300 -0.088 0.000 1.032 379 I CB 2.396 40.358 38.000 -0.064 0.000 1.229 379 I HN 0.530 nan 8.210 nan 0.000 0.435 380 T N 0.484 115.034 114.554 -0.007 0.000 2.883 380 T HA 0.510 4.860 4.350 -0.000 0.000 0.284 380 T C -1.525 173.250 174.700 0.125 0.000 1.041 380 T CA -0.350 61.777 62.100 0.046 0.000 1.007 380 T CB 1.148 70.044 68.868 0.048 0.000 1.220 380 T HN 0.813 nan 8.240 nan 0.000 0.552 381 H N 0.183 119.276 119.070 0.037 0.000 2.924 381 H HA 0.643 5.199 4.556 0.000 0.000 0.333 381 H C -1.589 173.765 175.328 0.042 0.000 0.979 381 H CA -0.358 55.712 56.048 0.037 0.000 1.326 381 H CB 0.905 30.701 29.762 0.057 0.000 1.600 381 H HN 0.372 nan 8.280 nan 0.000 0.520 382 V N 5.303 125.105 119.914 -0.186 0.000 2.483 382 V HA 0.225 4.345 4.120 -0.000 0.000 0.297 382 V C -0.196 175.777 176.094 -0.202 0.000 1.027 382 V CA -1.164 61.057 62.300 -0.132 0.000 0.855 382 V CB 1.517 33.293 31.823 -0.078 0.000 0.995 382 V HN 1.058 nan 8.190 nan 0.000 0.424 383 N N 3.649 122.264 118.700 -0.141 0.000 2.725 383 N HA -0.202 4.538 4.740 -0.000 0.000 0.251 383 N C 1.168 176.566 175.510 -0.187 0.000 1.031 383 N CA 1.381 54.358 53.050 -0.122 0.000 0.720 383 N CB -0.997 37.434 38.487 -0.093 0.000 0.930 383 N HN 1.666 nan 8.380 nan 0.000 0.543 384 G N -0.867 107.768 108.800 -0.275 0.000 2.168 384 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.257 384 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.257 384 G C -0.207 174.422 174.900 -0.451 0.000 0.997 384 G CA 0.960 45.885 45.100 -0.292 0.000 0.708 384 G HN 0.629 nan 8.290 nan 0.000 0.520 385 E N 0.263 120.082 120.200 -0.636 0.000 2.266 385 E HA 0.398 4.748 4.350 -0.000 0.000 0.268 385 E C -1.178 175.230 176.600 -0.319 0.000 0.879 385 E CA -1.055 55.137 56.400 -0.346 0.000 0.762 385 E CB 1.356 30.952 29.700 -0.173 0.000 1.199 385 E HN 0.148 nan 8.360 nan 0.000 0.422 386 D N 2.157 122.559 120.400 0.003 0.000 2.345 386 D HA 0.197 4.837 4.640 -0.000 0.000 0.247 386 D C -0.447 175.858 176.300 0.009 0.000 1.108 386 D CA 0.296 54.369 54.000 0.121 0.000 0.894 386 D CB 1.058 41.943 40.800 0.143 0.000 1.203 386 D HN 0.166 nan 8.370 nan 0.000 0.430 387 K N 1.064 121.463 120.400 -0.002 0.000 2.513 387 K HA 0.340 4.660 4.320 -0.000 0.000 0.251 387 K C -1.159 175.413 176.600 -0.047 0.000 0.939 387 K CA -0.755 55.513 56.287 -0.031 0.000 0.793 387 K CB 1.837 34.314 32.500 -0.038 0.000 1.241 387 K HN 0.104 nan 8.250 nan 0.000 0.431 388 V N 3.533 123.405 119.914 -0.070 0.000 2.740 388 V HA 0.057 4.177 4.120 -0.000 0.000 0.303 388 V C -0.036 175.994 176.094 -0.107 0.000 1.054 388 V CA -0.413 61.820 62.300 -0.112 0.000 1.106 388 V CB 1.381 33.125 31.823 -0.131 0.000 0.957 388 V HN 0.470 nan 8.190 nan 0.000 0.486 389 V N 7.976 127.809 119.914 -0.134 0.000 2.368 389 V HA 0.217 4.337 4.120 -0.000 0.000 0.266 389 V C -2.101 173.913 176.094 -0.133 0.000 1.045 389 V CA -1.705 60.528 62.300 -0.112 0.000 0.899 389 V CB 0.919 32.677 31.823 -0.108 0.000 1.006 389 V HN 0.808 nan 8.190 nan 0.000 0.470 390 P HA 0.160 nan 4.420 nan 0.000 0.262 390 P C 1.023 178.292 177.300 -0.053 0.000 1.182 390 P CA 1.165 64.223 63.100 -0.071 0.000 0.761 390 P CB 0.519 32.197 31.700 -0.036 0.000 0.795 391 G N 1.522 110.306 108.800 -0.027 0.000 2.155 391 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.257 391 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.257 391 G C -0.352 174.578 174.900 0.051 0.000 0.983 391 G CA -0.047 45.083 45.100 0.050 0.000 0.676 391 G HN 0.572 nan 8.290 nan 0.000 0.528 392 L N 0.075 121.244 121.223 -0.090 0.000 2.381 392 L HA 0.868 5.208 4.340 -0.000 0.000 0.274 392 L C -0.748 175.945 176.870 -0.296 0.000 0.988 392 L CA -1.781 53.007 54.840 -0.087 0.000 0.824 392 L CB 1.288 43.285 42.059 -0.102 0.000 1.263 392 L HN 0.126 nan 8.230 nan 0.000 0.410 393 Y N 2.979 123.221 120.300 -0.096 0.000 2.570 393 Y HA 0.879 5.429 4.550 -0.000 0.000 0.345 393 Y C -0.076 175.764 175.900 -0.100 0.000 1.014 393 Y CA -0.633 57.404 58.100 -0.104 0.000 1.063 393 Y CB 2.428 40.819 38.460 -0.115 0.000 1.272 393 Y HN 0.712 nan 8.280 nan 0.000 0.477 394 A N 0.939 123.785 122.820 0.043 0.000 2.520 394 A HA 0.841 5.161 4.320 -0.000 0.000 0.298 394 A C -1.269 176.313 177.584 -0.003 0.000 1.051 394 A CA -0.638 51.394 52.037 -0.008 0.000 0.690 394 A CB 0.485 19.451 19.000 -0.056 0.000 1.281 394 A HN 1.045 nan 8.150 nan 0.000 0.402 395 C N -0.275 119.028 119.300 0.004 0.000 3.241 395 C HA 1.038 5.498 4.460 -0.000 0.000 0.312 395 C C 0.759 175.775 174.990 0.043 0.000 1.350 395 C CA -0.073 58.966 59.018 0.036 0.000 1.415 395 C CB 0.931 28.727 27.740 0.094 0.000 1.770 395 C HN 3.014 nan 8.230 nan 0.000 0.466 396 G N 0.606 109.462 108.800 0.093 0.000 2.632 396 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.224 396 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.224 396 G C 0.405 175.371 174.900 0.111 0.000 1.341 396 G CA 0.716 45.886 45.100 0.117 0.000 0.880 396 G HN 1.325 nan 8.290 nan 0.000 0.566 397 E N -0.020 120.245 120.200 0.109 0.000 2.204 397 E HA 0.042 4.392 4.350 -0.000 0.000 0.195 397 E C 2.740 179.312 176.600 -0.048 0.000 0.990 397 E CA 1.781 58.203 56.400 0.037 0.000 0.821 397 E CB -0.396 29.281 29.700 -0.038 0.000 0.750 397 E HN 1.019 nan 8.360 nan 0.000 0.477 398 A N 0.666 123.473 122.820 -0.021 0.000 2.067 398 A HA 0.154 4.474 4.320 -0.000 0.000 0.219 398 A C 1.188 178.753 177.584 -0.032 0.000 1.158 398 A CA 0.950 52.971 52.037 -0.026 0.000 0.661 398 A CB -0.254 18.728 19.000 -0.031 0.000 0.801 398 A HN 0.323 nan 8.150 nan 0.000 0.452 399 A N -0.812 121.988 122.820 -0.032 0.000 2.282 399 A HA 0.610 4.930 4.320 -0.000 0.000 0.319 399 A C 0.246 177.789 177.584 -0.068 0.000 1.121 399 A CA 0.073 52.070 52.037 -0.067 0.000 0.836 399 A CB 0.688 19.628 19.000 -0.099 0.000 1.146 399 A HN 0.447 nan 8.150 nan 0.000 0.494 400 S N 0.388 116.021 115.700 -0.111 0.000 2.542 400 S HA 0.478 4.948 4.470 -0.000 0.000 0.245 400 S C 0.779 175.257 174.600 -0.204 0.000 1.325 400 S CA 0.044 58.173 58.200 -0.118 0.000 1.176 400 S CB 0.358 63.496 63.200 -0.103 0.000 1.045 400 S HN 1.281 nan 8.310 nan 0.000 0.481 401 A N 3.129 125.786 122.820 -0.272 0.000 1.968 401 A HA 0.190 4.510 4.320 -0.000 0.000 0.217 401 A C 1.332 178.783 177.584 -0.221 0.000 1.169 401 A CA 0.819 52.647 52.037 -0.348 0.000 0.638 401 A CB -0.210 18.376 19.000 -0.690 0.000 0.812 401 A HN 0.751 nan 8.150 nan 0.000 0.446 402 S N -0.020 115.584 115.700 -0.159 0.000 2.448 402 S HA 0.379 4.849 4.470 -0.000 0.000 0.320 402 S C 0.763 175.271 174.600 -0.153 0.000 1.071 402 S CA -0.118 57.991 58.200 -0.151 0.000 1.113 402 S CB 1.142 64.311 63.200 -0.052 0.000 0.972 402 S HN 0.719 nan 8.310 nan 0.000 0.465 403 V N 3.043 122.765 119.914 -0.321 0.000 3.406 403 V HA 0.206 4.326 4.120 -0.000 0.000 0.263 403 V C 1.258 177.154 176.094 -0.329 0.000 1.172 403 V CA 0.656 62.762 62.300 -0.322 0.000 1.140 403 V CB -0.927 30.673 31.823 -0.373 0.000 0.784 403 V HN 0.912 nan 8.190 nan 0.000 0.467 404 H N 0.573 119.642 119.070 -0.002 0.000 2.740 404 H HA 0.435 4.991 4.556 0.000 0.000 0.265 404 H C 1.836 177.127 175.328 -0.062 0.000 0.978 404 H CA 0.440 56.478 56.048 -0.016 0.000 1.198 404 H CB 0.592 30.383 29.762 0.047 0.000 1.467 404 H HN 0.521 nan 8.280 nan 0.000 0.511 405 G N 1.535 110.349 108.800 0.024 0.000 2.622 405 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.307 405 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.307 405 G C 1.188 175.928 174.900 -0.266 0.000 1.226 405 G CA 1.376 46.417 45.100 -0.097 0.000 0.997 405 G HN 0.581 nan 8.290 nan 0.000 0.551 406 A N 0.419 123.012 122.820 -0.379 0.000 2.275 406 A HA 0.500 4.820 4.320 -0.000 0.000 0.212 406 A C 0.839 178.382 177.584 -0.069 0.000 1.201 406 A CA 1.425 53.140 52.037 -0.537 0.000 0.843 406 A CB -0.231 18.463 19.000 -0.511 0.000 0.873 406 A HN 1.473 nan 8.150 nan 0.000 0.492 407 N N -0.182 118.501 118.700 -0.027 0.000 2.777 407 N HA 0.066 4.806 4.740 -0.000 0.000 0.260 407 N C -1.414 174.098 175.510 0.003 0.000 1.113 407 N CA -0.390 52.676 53.050 0.027 0.000 0.996 407 N CB 1.100 39.602 38.487 0.026 0.000 1.584 407 N HN 0.312 nan 8.380 nan 0.000 0.573 408 R N 3.951 124.435 120.500 -0.026 0.000 2.410 408 R HA 0.433 4.773 4.340 -0.000 0.000 0.288 408 R C -0.180 176.051 176.300 -0.116 0.000 1.051 408 R CA -0.382 55.635 56.100 -0.137 0.000 1.021 408 R CB 0.815 30.797 30.300 -0.529 0.000 1.032 408 R HN 0.493 nan 8.270 nan 0.000 0.481 409 L N 3.227 124.417 121.223 -0.055 0.000 2.349 409 L HA 0.279 4.619 4.340 -0.000 0.000 0.275 409 L C 1.095 177.972 176.870 0.011 0.000 1.115 409 L CA -0.428 54.407 54.840 -0.008 0.000 0.820 409 L CB 1.177 43.273 42.059 0.061 0.000 1.135 409 L HN 0.852 nan 8.230 nan 0.000 0.445 410 G N 1.884 110.754 108.800 0.118 0.000 2.484 410 G HA2 0.261 4.221 3.960 -0.000 0.000 0.235 410 G HA3 0.261 4.221 3.960 -0.000 0.000 0.235 410 G C 0.858 175.834 174.900 0.127 0.000 1.282 410 G CA 0.353 45.644 45.100 0.318 0.000 0.857 410 G HN 1.141 nan 8.290 nan 0.000 0.571 411 A N 1.357 124.127 122.820 -0.085 0.000 3.153 411 A HA -0.204 4.116 4.320 -0.000 0.000 0.265 411 A C 1.705 179.245 177.584 -0.074 0.000 1.212 411 A CA 1.527 53.417 52.037 -0.244 0.000 1.018 411 A CB -1.740 16.890 19.000 -0.617 0.000 1.130 411 A HN 0.645 nan 8.150 nan 0.000 0.873 412 N N -0.739 117.959 118.700 -0.005 0.000 2.373 412 N HA 0.109 4.849 4.740 -0.000 0.000 0.181 412 N C 1.672 177.260 175.510 0.131 0.000 1.082 412 N CA 1.177 54.297 53.050 0.115 0.000 0.885 412 N CB 0.124 38.732 38.487 0.202 0.000 0.977 412 N HN 0.652 nan 8.380 nan 0.000 0.462 413 S N 0.218 115.898 115.700 -0.035 0.000 2.362 413 S HA 0.124 4.594 4.470 -0.000 0.000 0.221 413 S C 1.794 176.455 174.600 0.102 0.000 1.032 413 S CA 0.480 58.685 58.200 0.008 0.000 0.973 413 S CB -0.138 62.957 63.200 -0.176 0.000 0.849 413 S HN 0.208 nan 8.310 nan 0.000 0.465 414 L N 1.143 122.401 121.223 0.058 0.000 2.127 414 L HA -0.091 4.249 4.340 -0.000 0.000 0.211 414 L C 2.484 179.409 176.870 0.092 0.000 1.089 414 L CA 0.876 55.759 54.840 0.071 0.000 0.757 414 L CB -0.567 41.520 42.059 0.046 0.000 0.899 414 L HN 0.383 nan 8.230 nan 0.000 0.434 415 L N 0.383 121.665 121.223 0.099 0.000 2.027 415 L HA -0.217 4.123 4.340 -0.000 0.000 0.206 415 L C 2.194 179.140 176.870 0.126 0.000 1.074 415 L CA 2.028 56.928 54.840 0.099 0.000 0.745 415 L CB -0.686 41.444 42.059 0.119 0.000 0.898 415 L HN 0.223 nan 8.230 nan 0.000 0.433 416 D N -0.446 120.088 120.400 0.224 0.000 2.123 416 D HA -0.239 4.401 4.640 -0.000 0.000 0.196 416 D C 2.097 178.592 176.300 0.325 0.000 0.992 416 D CA 1.992 56.220 54.000 0.381 0.000 0.833 416 D CB -0.230 40.826 40.800 0.427 0.000 0.954 416 D HN 0.487 nan 8.370 nan 0.000 0.455 417 L N 0.172 121.521 121.223 0.210 0.000 2.012 417 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 417 L C 2.783 179.710 176.870 0.095 0.000 1.073 417 L CA 1.650 56.580 54.840 0.150 0.000 0.748 417 L CB -0.901 41.221 42.059 0.106 0.000 0.891 417 L HN 0.115 nan 8.230 nan 0.000 0.431 418 V N -4.357 115.596 119.914 0.064 0.000 2.649 418 V HA -0.047 4.073 4.120 -0.000 0.000 0.248 418 V C 2.229 178.301 176.094 -0.037 0.000 1.054 418 V CA 0.765 63.075 62.300 0.016 0.000 1.073 418 V CB -0.220 31.625 31.823 0.036 0.000 0.699 418 V HN 0.157 nan 8.190 nan 0.000 0.463 419 V N -0.167 119.701 119.914 -0.076 0.000 2.323 419 V HA -0.070 4.050 4.120 -0.000 0.000 0.244 419 V C 2.367 178.287 176.094 -0.289 0.000 1.041 419 V CA 2.232 64.388 62.300 -0.239 0.000 1.025 419 V CB -0.719 30.849 31.823 -0.425 0.000 0.656 419 V HN 0.503 nan 8.190 nan 0.000 0.451 420 F N 0.943 120.942 119.950 0.083 0.000 2.512 420 F HA 0.194 4.720 4.527 -0.000 0.000 0.296 420 F C 2.288 178.082 175.800 -0.010 0.000 1.110 420 F CA 0.851 58.883 58.000 0.055 0.000 1.446 420 F CB -1.057 37.971 39.000 0.046 0.000 1.092 420 F HN 0.165 nan 8.300 nan 0.000 0.554 421 G N -0.038 108.811 108.800 0.083 0.000 2.418 421 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 421 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 421 G C 1.828 176.667 174.900 -0.101 0.000 1.158 421 G CA 0.662 45.745 45.100 -0.029 0.000 0.771 421 G HN 0.251 nan 8.290 nan 0.000 0.545 422 R N 0.481 120.923 120.500 -0.097 0.000 2.092 422 R HA 0.089 4.429 4.340 -0.000 0.000 0.231 422 R C 2.838 179.088 176.300 -0.084 0.000 1.119 422 R CA 1.337 57.368 56.100 -0.114 0.000 0.970 422 R CB -0.348 29.902 30.300 -0.084 0.000 0.864 422 R HN 0.274 nan 8.270 nan 0.000 0.440 423 A N 0.419 123.217 122.820 -0.037 0.000 1.933 423 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 423 A C 2.434 179.969 177.584 -0.081 0.000 1.175 423 A CA 1.554 53.566 52.037 -0.040 0.000 0.628 423 A CB -0.905 18.070 19.000 -0.041 0.000 0.814 423 A HN 0.582 nan 8.150 nan 0.000 0.444 424 C N -1.056 118.199 119.300 -0.074 0.000 2.413 424 C HA 0.004 4.464 4.460 -0.000 0.000 0.276 424 C C 3.325 178.069 174.990 -0.410 0.000 1.248 424 C CA 0.882 59.774 59.018 -0.211 0.000 1.742 424 C CB -1.370 26.259 27.740 -0.186 0.000 2.017 424 C HN 0.710 nan 8.230 nan 0.000 0.481 425 A N 0.228 122.859 122.820 -0.315 0.000 1.902 425 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 425 A C 2.116 179.535 177.584 -0.275 0.000 1.181 425 A CA 1.453 53.285 52.037 -0.343 0.000 0.623 425 A CB -0.629 18.210 19.000 -0.269 0.000 0.818 425 A HN 0.610 nan 8.150 nan 0.000 0.443 426 L N -0.690 120.430 121.223 -0.171 0.000 2.046 426 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 426 L C 2.784 179.586 176.870 -0.112 0.000 1.077 426 L CA 1.800 56.579 54.840 -0.101 0.000 0.747 426 L CB -0.859 41.170 42.059 -0.051 0.000 0.896 426 L HN 0.359 nan 8.230 nan 0.000 0.432 427 T N -0.022 114.445 114.554 -0.145 0.000 2.777 427 T HA -0.112 4.238 4.350 -0.000 0.000 0.266 427 T C 1.914 176.539 174.700 -0.126 0.000 1.040 427 T CA 1.203 63.245 62.100 -0.097 0.000 1.141 427 T CB -0.156 68.708 68.868 -0.005 0.000 0.868 427 T HN 0.179 nan 8.240 nan 0.000 0.444 428 I N 1.398 121.769 120.570 -0.331 0.000 2.226 428 I HA -0.164 4.006 4.170 -0.000 0.000 0.245 428 I C 2.866 178.839 176.117 -0.241 0.000 1.100 428 I CA 1.079 62.144 61.300 -0.393 0.000 1.374 428 I CB -0.406 37.147 38.000 -0.745 0.000 1.057 428 I HN 0.184 nan 8.210 nan 0.000 0.413 429 A N 0.879 123.580 122.820 -0.199 0.000 2.019 429 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 429 A C 2.122 179.780 177.584 0.123 0.000 1.164 429 A CA 1.799 53.913 52.037 0.128 0.000 0.644 429 A CB -0.640 18.453 19.000 0.156 0.000 0.805 429 A HN 0.680 nan 8.150 nan 0.000 0.449 430 E N -1.833 118.389 120.200 0.037 0.000 2.474 430 E HA 0.029 4.379 4.350 -0.000 0.000 0.194 430 E C 1.064 177.690 176.600 0.044 0.000 1.041 430 E CA 0.995 57.419 56.400 0.041 0.000 0.874 430 E CB -0.141 29.569 29.700 0.016 0.000 0.914 430 E HN 0.354 nan 8.360 nan 0.000 0.498 431 T N -0.173 114.409 114.554 0.048 0.000 3.018 431 T HA 0.187 4.537 4.350 -0.000 0.000 0.246 431 T C 0.428 175.176 174.700 0.079 0.000 1.026 431 T CA 0.197 62.329 62.100 0.053 0.000 1.081 431 T CB 0.324 69.223 68.868 0.053 0.000 0.970 431 T HN 0.197 nan 8.240 nan 0.000 0.475 432 C N 1.088 120.466 119.300 0.129 0.000 3.044 432 C HA 0.701 5.161 4.460 -0.000 0.000 0.315 432 C C -0.831 174.317 174.990 0.263 0.000 1.320 432 C CA -1.399 57.730 59.018 0.184 0.000 1.582 432 C CB 2.180 30.048 27.740 0.214 0.000 2.039 432 C HN 0.307 nan 8.230 nan 0.000 0.466 433 K N 0.619 121.121 120.400 0.171 0.000 2.318 433 K HA 0.550 4.870 4.320 -0.000 0.000 0.249 433 K C -2.974 173.551 176.600 -0.126 0.000 0.942 433 K CA -1.353 54.936 56.287 0.004 0.000 0.808 433 K CB 1.369 33.857 32.500 -0.021 0.000 1.189 433 K HN 0.304 nan 8.250 nan 0.000 0.428 434 P HA 0.022 nan 4.420 nan 0.000 0.269 434 P C 0.525 177.727 177.300 -0.163 0.000 1.209 434 P CA 0.621 63.438 63.100 -0.471 0.000 0.776 434 P CB 0.624 31.954 31.700 -0.616 0.000 0.876 435 G N 0.628 109.388 108.800 -0.067 0.000 2.179 435 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.260 435 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.260 435 G C 0.157 175.054 174.900 -0.005 0.000 0.977 435 G CA -0.182 44.900 45.100 -0.030 0.000 0.641 435 G HN 0.568 nan 8.290 nan 0.000 0.533 436 E N 1.883 122.091 120.200 0.014 0.000 2.422 436 E HA 0.298 4.648 4.350 -0.000 0.000 0.260 436 E C -1.690 174.928 176.600 0.030 0.000 1.108 436 E CA -0.800 55.615 56.400 0.025 0.000 0.943 436 E CB 0.364 30.091 29.700 0.044 0.000 0.961 436 E HN 0.315 nan 8.360 nan 0.000 0.443 437 P HA -0.065 nan 4.420 nan 0.000 0.266 437 P C -0.419 176.901 177.300 0.032 0.000 1.195 437 P CA 0.082 63.195 63.100 0.021 0.000 0.768 437 P CB 0.602 32.311 31.700 0.015 0.000 0.838 438 V N 5.339 125.270 119.914 0.029 0.000 2.488 438 V HA 0.197 4.317 4.120 -0.000 0.000 0.277 438 V C -1.694 174.420 176.094 0.032 0.000 1.046 438 V CA -1.875 60.448 62.300 0.039 0.000 0.986 438 V CB 0.367 32.211 31.823 0.036 0.000 0.989 438 V HN 0.587 nan 8.190 nan 0.000 0.475 439 P HA 0.141 nan 4.420 nan 0.000 0.267 439 P C -0.428 176.886 177.300 0.024 0.000 1.200 439 P CA 0.021 63.138 63.100 0.029 0.000 0.772 439 P CB 0.680 32.400 31.700 0.032 0.000 0.855 440 S N 2.406 118.116 115.700 0.016 0.000 2.632 440 S HA 0.694 5.164 4.470 -0.000 0.000 0.271 440 S C 0.424 175.031 174.600 0.013 0.000 1.260 440 S CA -0.754 57.453 58.200 0.012 0.000 1.010 440 S CB 0.541 63.745 63.200 0.007 0.000 0.965 440 S HN 0.524 nan 8.310 nan 0.000 0.534 441 I N -2.508 118.068 120.570 0.010 0.000 2.865 441 I HA 0.594 4.764 4.170 -0.000 0.000 0.302 441 I C -0.783 175.337 176.117 0.005 0.000 1.140 441 I CA -1.463 59.843 61.300 0.010 0.000 1.021 441 I CB 1.817 39.826 38.000 0.015 0.000 1.233 441 I HN 0.487 nan 8.210 nan 0.000 0.427 442 K N 3.640 124.042 120.400 0.004 0.000 2.469 442 K HA 0.144 4.464 4.320 -0.000 0.000 0.274 442 K C -1.744 174.856 176.600 0.000 0.000 0.983 442 K CA -0.787 55.501 56.287 0.002 0.000 0.974 442 K CB 0.309 32.810 32.500 0.002 0.000 0.913 442 K HN 0.439 nan 8.250 nan 0.000 0.493 443 P HA -0.191 nan 4.420 nan 0.000 0.217 443 P C 0.180 177.479 177.300 -0.002 0.000 1.148 443 P CA 1.307 64.405 63.100 -0.004 0.000 0.828 443 P CB 0.095 31.792 31.700 -0.005 0.000 0.783 444 N N -1.284 117.416 118.700 0.001 0.000 2.251 444 N HA 0.158 4.898 4.740 -0.000 0.000 0.217 444 N C 0.104 175.617 175.510 0.004 0.000 1.124 444 N CA -0.280 52.772 53.050 0.003 0.000 0.843 444 N CB -0.261 38.228 38.487 0.004 0.000 1.024 444 N HN -0.086 nan 8.380 nan 0.000 0.501 445 A N 0.302 123.125 122.820 0.005 0.000 2.546 445 A HA 0.459 4.779 4.320 -0.000 0.000 0.243 445 A C 1.509 179.099 177.584 0.010 0.000 1.063 445 A CA 0.697 52.738 52.037 0.008 0.000 0.757 445 A CB -0.655 18.352 19.000 0.011 0.000 0.991 445 A HN 0.789 nan 8.150 nan 0.000 0.503 446 G N 1.597 110.403 108.800 0.010 0.000 2.175 446 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.244 446 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.244 446 G C 0.736 175.637 174.900 0.001 0.000 0.982 446 G CA 0.878 45.984 45.100 0.010 0.000 0.641 446 G HN 1.187 nan 8.290 nan 0.000 0.527 447 E N 0.494 120.694 120.200 0.001 0.000 2.110 447 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 447 E C 1.767 178.363 176.600 -0.008 0.000 0.988 447 E CA 1.312 57.711 56.400 -0.001 0.000 0.804 447 E CB -0.395 29.309 29.700 0.007 0.000 0.745 447 E HN 0.636 nan 8.360 nan 0.000 0.458 448 E N 0.771 120.968 120.200 -0.004 0.000 2.153 448 E HA -0.113 4.237 4.350 -0.000 0.000 0.194 448 E C 2.116 178.708 176.600 -0.014 0.000 0.988 448 E CA 1.204 57.600 56.400 -0.006 0.000 0.811 448 E CB 0.053 29.752 29.700 -0.001 0.000 0.746 448 E HN 0.247 nan 8.360 nan 0.000 0.466 449 S N 0.256 115.947 115.700 -0.015 0.000 2.371 449 S HA -0.095 4.375 4.470 -0.000 0.000 0.224 449 S C 2.191 176.756 174.600 -0.059 0.000 1.029 449 S CA 0.701 58.889 58.200 -0.019 0.000 0.978 449 S CB 0.002 63.202 63.200 -0.000 0.000 0.833 449 S HN 0.063 nan 8.310 nan 0.000 0.466 450 V N 2.166 122.030 119.914 -0.084 0.000 2.358 450 V HA -0.145 3.975 4.120 -0.000 0.000 0.246 450 V C 2.659 178.659 176.094 -0.156 0.000 1.047 450 V CA 1.582 63.771 62.300 -0.184 0.000 1.035 450 V CB -1.233 30.483 31.823 -0.178 0.000 0.658 450 V HN 0.522 nan 8.190 nan 0.000 0.452 451 A N 0.743 123.526 122.820 -0.062 0.000 1.902 451 A HA -0.296 4.024 4.320 -0.000 0.000 0.217 451 A C 2.081 179.653 177.584 -0.021 0.000 1.181 451 A CA 2.377 54.404 52.037 -0.017 0.000 0.623 451 A CB -0.857 18.144 19.000 0.002 0.000 0.818 451 A HN 0.642 nan 8.150 nan 0.000 0.443 452 N N -0.179 118.500 118.700 -0.035 0.000 2.142 452 N HA -0.112 4.628 4.740 -0.000 0.000 0.186 452 N C 1.649 177.126 175.510 -0.054 0.000 1.023 452 N CA 1.517 54.547 53.050 -0.033 0.000 0.852 452 N CB -0.375 38.096 38.487 -0.026 0.000 0.998 452 N HN 0.466 nan 8.380 nan 0.000 0.424 453 L N 0.068 121.236 121.223 -0.092 0.000 2.012 453 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 453 L C 1.791 178.596 176.870 -0.109 0.000 1.073 453 L CA 2.071 56.831 54.840 -0.133 0.000 0.748 453 L CB -0.564 41.368 42.059 -0.210 0.000 0.891 453 L HN 0.269 nan 8.230 nan 0.000 0.431 454 D N -0.565 119.798 120.400 -0.061 0.000 2.144 454 D HA -0.266 4.374 4.640 -0.000 0.000 0.199 454 D C 2.242 178.637 176.300 0.160 0.000 0.984 454 D CA 1.275 55.349 54.000 0.124 0.000 0.834 454 D CB 0.033 40.987 40.800 0.256 0.000 0.955 454 D HN 0.200 nan 8.370 nan 0.000 0.465 455 K N -0.136 120.315 120.400 0.084 0.000 2.063 455 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 455 K C 2.065 178.679 176.600 0.024 0.000 1.048 455 K CA 0.962 57.292 56.287 0.072 0.000 0.928 455 K CB -0.072 32.440 32.500 0.020 0.000 0.713 455 K HN 0.231 nan 8.250 nan 0.000 0.442 456 L N 0.130 121.330 121.223 -0.037 0.000 2.109 456 L HA -0.080 4.260 4.340 -0.000 0.000 0.207 456 L C 2.745 179.536 176.870 -0.132 0.000 1.086 456 L CA 0.856 55.650 54.840 -0.076 0.000 0.760 456 L CB -0.436 41.568 42.059 -0.092 0.000 0.910 456 L HN 0.249 nan 8.230 nan 0.000 0.437 457 R N 0.337 120.706 120.500 -0.218 0.000 2.105 457 R HA -0.175 4.165 4.340 -0.000 0.000 0.239 457 R C 1.432 177.360 176.300 -0.621 0.000 1.135 457 R CA 1.696 57.519 56.100 -0.462 0.000 0.967 457 R CB -0.028 29.886 30.300 -0.643 0.000 0.861 457 R HN 0.213 nan 8.270 nan 0.000 0.442 458 F N 0.310 120.258 119.950 -0.003 0.000 2.639 458 F HA 0.404 4.931 4.527 -0.000 0.000 0.302 458 F C 0.551 176.326 175.800 -0.042 0.000 1.097 458 F CA -0.468 57.523 58.000 -0.015 0.000 1.294 458 F CB 0.165 39.165 39.000 0.000 0.000 1.027 458 F HN -0.026 nan 8.300 nan 0.000 0.550 459 A N 0.525 123.362 122.820 0.030 0.000 2.546 459 A HA 0.124 4.444 4.320 -0.000 0.000 0.243 459 A C 0.424 177.974 177.584 -0.056 0.000 1.063 459 A CA 0.487 52.518 52.037 -0.010 0.000 0.757 459 A CB -0.171 18.803 19.000 -0.044 0.000 0.991 459 A HN 0.252 nan 8.150 nan 0.000 0.503 460 D N 1.622 121.995 120.400 -0.044 0.000 2.908 460 D HA 0.356 4.996 4.640 -0.000 0.000 0.361 460 D C 0.851 177.114 176.300 -0.063 0.000 1.416 460 D CA 0.637 54.587 54.000 -0.085 0.000 0.796 460 D CB -0.146 40.624 40.800 -0.051 0.000 1.185 460 D HN 0.633 nan 8.370 nan 0.000 0.451 461 G N -1.083 107.691 108.800 -0.043 0.000 2.735 461 G HA2 0.153 4.113 3.960 -0.000 0.000 0.192 461 G HA3 0.153 4.113 3.960 -0.000 0.000 0.192 461 G C 0.789 175.678 174.900 -0.017 0.000 1.547 461 G CA 0.254 45.358 45.100 0.006 0.000 1.080 461 G HN 0.174 nan 8.290 nan 0.000 0.569 462 T N -0.088 114.475 114.554 0.016 0.000 2.959 462 T HA 0.308 4.658 4.350 -0.000 0.000 0.254 462 T C 0.544 175.259 174.700 0.024 0.000 1.003 462 T CA -0.017 62.081 62.100 -0.003 0.000 0.950 462 T CB 0.006 68.845 68.868 -0.050 0.000 1.090 462 T HN 0.175 nan 8.240 nan 0.000 0.503 463 I N 4.002 124.601 120.570 0.050 0.000 2.382 463 I HA 0.381 4.551 4.170 -0.000 0.000 0.285 463 I C 0.230 176.386 176.117 0.064 0.000 1.007 463 I CA -1.029 60.307 61.300 0.060 0.000 1.142 463 I CB 1.247 39.290 38.000 0.072 0.000 1.289 463 I HN 0.117 nan 8.210 nan 0.000 0.453 464 R N 3.454 124.011 120.500 0.095 0.000 2.641 464 R HA 0.287 4.627 4.340 -0.000 0.000 0.269 464 R C 0.439 176.797 176.300 0.097 0.000 1.074 464 R CA -0.425 55.754 56.100 0.133 0.000 1.133 464 R CB 0.342 30.789 30.300 0.245 0.000 1.029 464 R HN 0.495 nan 8.270 nan 0.000 0.488 465 T N 1.256 115.866 114.554 0.092 0.000 2.653 465 T HA -0.262 4.088 4.350 -0.000 0.000 0.268 465 T C 1.926 176.666 174.700 0.067 0.000 1.035 465 T CA 2.424 64.562 62.100 0.063 0.000 1.154 465 T CB -0.405 68.495 68.868 0.054 0.000 0.862 465 T HN 0.838 nan 8.240 nan 0.000 0.441 466 S N 1.115 116.862 115.700 0.077 0.000 2.419 466 S HA -0.137 4.333 4.470 -0.000 0.000 0.233 466 S C 1.965 176.611 174.600 0.077 0.000 1.016 466 S CA 1.419 59.663 58.200 0.073 0.000 0.974 466 S CB -0.362 62.876 63.200 0.064 0.000 0.786 466 S HN 0.676 nan 8.310 nan 0.000 0.492 467 E N 1.550 121.795 120.200 0.075 0.000 2.046 467 E HA 0.011 4.361 4.350 -0.000 0.000 0.190 467 E C 2.208 178.846 176.600 0.063 0.000 0.982 467 E CA 0.792 57.233 56.400 0.068 0.000 0.800 467 E CB -0.440 29.300 29.700 0.066 0.000 0.756 467 E HN 0.642 nan 8.360 nan 0.000 0.449 468 A N 1.499 124.354 122.820 0.059 0.000 1.933 468 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 468 A C 2.182 179.801 177.584 0.058 0.000 1.175 468 A CA 1.528 53.595 52.037 0.051 0.000 0.628 468 A CB -0.524 18.498 19.000 0.037 0.000 0.814 468 A HN 0.214 nan 8.150 nan 0.000 0.444 469 R N -0.827 119.713 120.500 0.067 0.000 2.066 469 R HA -0.106 4.234 4.340 -0.000 0.000 0.232 469 R C 2.042 178.402 176.300 0.099 0.000 1.131 469 R CA 1.650 57.798 56.100 0.080 0.000 0.955 469 R CB -0.419 29.931 30.300 0.085 0.000 0.851 469 R HN 0.416 nan 8.270 nan 0.000 0.432 470 L N 1.619 122.907 121.223 0.109 0.000 2.083 470 L HA -0.153 4.186 4.340 -0.000 0.000 0.209 470 L C 1.518 178.443 176.870 0.091 0.000 1.083 470 L CA 1.780 56.702 54.840 0.137 0.000 0.752 470 L CB -0.615 41.523 42.059 0.131 0.000 0.899 470 L HN 0.214 nan 8.230 nan 0.000 0.433 471 N N -0.472 118.265 118.700 0.062 0.000 2.084 471 N HA -0.250 4.490 4.740 -0.000 0.000 0.190 471 N C 1.874 177.407 175.510 0.037 0.000 1.030 471 N CA 1.989 55.063 53.050 0.039 0.000 0.849 471 N CB -0.457 38.052 38.487 0.037 0.000 1.012 471 N HN 0.521 nan 8.380 nan 0.000 0.423 472 M N 0.899 120.526 119.600 0.046 0.000 2.086 472 M HA -0.218 4.262 4.480 -0.000 0.000 0.261 472 M C 1.805 178.118 176.300 0.021 0.000 1.067 472 M CA 1.600 56.920 55.300 0.032 0.000 1.116 472 M CB -0.120 32.507 32.600 0.044 0.000 1.348 472 M HN 0.089 nan 8.290 nan 0.000 0.407 473 Q N 0.246 120.088 119.800 0.070 0.000 2.084 473 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 473 Q C 2.013 178.082 176.000 0.115 0.000 0.978 473 Q CA 1.849 57.721 55.803 0.114 0.000 0.844 473 Q CB -0.122 28.765 28.738 0.250 0.000 0.898 473 Q HN 0.585 nan 8.270 nan 0.000 0.426 474 K N -0.309 120.127 120.400 0.060 0.000 2.148 474 K HA -0.067 4.253 4.320 -0.000 0.000 0.204 474 K C 2.142 178.760 176.600 0.031 0.000 1.050 474 K CA 1.410 57.675 56.287 -0.036 0.000 0.942 474 K CB 0.010 32.426 32.500 -0.138 0.000 0.724 474 K HN 0.157 nan 8.250 nan 0.000 0.446 475 T N 1.414 115.997 114.554 0.048 0.000 2.737 475 T HA -0.099 4.251 4.350 -0.000 0.000 0.265 475 T C 1.828 176.598 174.700 0.117 0.000 1.038 475 T CA 1.037 63.206 62.100 0.116 0.000 1.144 475 T CB -0.018 68.859 68.868 0.014 0.000 0.866 475 T HN 0.074 nan 8.240 nan 0.000 0.434 476 M N 1.016 120.589 119.600 -0.044 0.000 2.117 476 M HA -0.068 4.412 4.480 -0.000 0.000 0.262 476 M C 2.424 178.707 176.300 -0.028 0.000 1.065 476 M CA 1.509 56.679 55.300 -0.217 0.000 1.114 476 M CB -1.257 30.887 32.600 -0.759 0.000 1.361 476 M HN 0.184 nan 8.290 nan 0.000 0.408 477 Q N 0.571 120.426 119.800 0.092 0.000 2.124 477 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 477 Q C 2.005 178.116 176.000 0.186 0.000 0.977 477 Q CA 2.378 58.364 55.803 0.305 0.000 0.850 477 Q CB -0.115 28.803 28.738 0.300 0.000 0.901 477 Q HN 0.621 nan 8.270 nan 0.000 0.429 478 S N -1.925 113.822 115.700 0.078 0.000 2.524 478 S HA 0.031 4.501 4.470 -0.000 0.000 0.216 478 S C 1.164 175.622 174.600 -0.236 0.000 0.987 478 S CA 0.185 58.338 58.200 -0.079 0.000 0.909 478 S CB -0.090 63.013 63.200 -0.161 0.000 0.781 478 S HN 0.463 nan 8.310 nan 0.000 0.521 479 H N 0.484 119.585 119.070 0.051 0.000 2.827 479 H HA 0.535 5.091 4.556 -0.000 0.000 0.269 479 H C 0.475 175.845 175.328 0.070 0.000 1.031 479 H CA 0.548 56.618 56.048 0.038 0.000 1.202 479 H CB 0.901 30.661 29.762 -0.003 0.000 1.511 479 H HN 0.508 nan 8.280 nan 0.000 0.517 480 A N 1.043 123.999 122.820 0.226 0.000 3.234 480 A HA 0.632 4.952 4.320 -0.000 0.000 0.247 480 A C 0.485 178.325 177.584 0.426 0.000 0.938 480 A CA -0.031 52.171 52.037 0.275 0.000 1.039 480 A CB -0.203 18.955 19.000 0.264 0.000 1.197 480 A HN 0.255 nan 8.150 nan 0.000 0.498 481 A N -0.380 122.596 122.820 0.261 0.000 2.829 481 A HA 0.664 4.984 4.320 -0.000 0.000 0.248 481 A C 1.456 178.872 177.584 -0.281 0.000 1.654 481 A CA 0.431 52.538 52.037 0.117 0.000 0.860 481 A CB -0.452 18.560 19.000 0.020 0.000 1.696 481 A HN 0.659 nan 8.150 nan 0.000 0.576 482 V N -1.233 118.199 119.914 -0.803 0.000 2.332 482 V HA -0.135 3.985 4.120 -0.000 0.000 0.248 482 V C 0.423 176.148 176.094 -0.615 0.000 1.055 482 V CA 1.525 63.253 62.300 -0.954 0.000 1.038 482 V CB -0.920 30.361 31.823 -0.904 0.000 0.651 482 V HN 0.472 nan 8.190 nan 0.000 0.450 483 F N -0.588 119.239 119.950 -0.205 0.000 2.469 483 F HA 0.678 5.205 4.527 -0.000 0.000 0.332 483 F C 0.469 176.211 175.800 -0.096 0.000 1.103 483 F CA -0.745 57.177 58.000 -0.131 0.000 0.979 483 F CB 1.314 40.247 39.000 -0.112 0.000 1.137 483 F HN -0.143 nan 8.300 nan 0.000 0.463 484 R N 0.451 121.011 120.500 0.100 0.000 2.888 484 R HA 0.804 5.144 4.340 -0.000 0.000 0.266 484 R C -1.045 175.279 176.300 0.039 0.000 1.020 484 R CA -1.074 55.054 56.100 0.048 0.000 0.963 484 R CB 2.433 32.738 30.300 0.009 0.000 1.197 484 R HN 0.618 nan 8.270 nan 0.000 0.481 485 T N -1.297 113.282 114.554 0.042 0.000 2.889 485 T HA 0.303 4.653 4.350 -0.000 0.000 0.315 485 T C 0.947 175.682 174.700 0.059 0.000 1.291 485 T CA -0.062 62.064 62.100 0.043 0.000 1.028 485 T CB 1.630 70.508 68.868 0.017 0.000 1.235 485 T HN 0.661 nan 8.240 nan 0.000 0.491 486 G N 1.614 110.464 108.800 0.083 0.000 2.513 486 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.219 486 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.219 486 G C 1.788 176.720 174.900 0.054 0.000 1.160 486 G CA 1.856 47.006 45.100 0.083 0.000 0.767 486 G HN 0.989 nan 8.290 nan 0.000 0.571 487 S N 0.351 116.079 115.700 0.047 0.000 2.387 487 S HA 0.055 4.525 4.470 -0.000 0.000 0.226 487 S C 2.339 176.975 174.600 0.059 0.000 1.026 487 S CA 1.012 59.237 58.200 0.042 0.000 0.972 487 S CB -0.288 62.931 63.200 0.032 0.000 0.814 487 S HN 0.366 nan 8.310 nan 0.000 0.477 488 I N 1.257 121.871 120.570 0.074 0.000 2.353 488 I HA -0.076 4.094 4.170 -0.000 0.000 0.248 488 I C 2.378 178.610 176.117 0.192 0.000 1.119 488 I CA 0.918 62.304 61.300 0.143 0.000 1.417 488 I CB -0.356 37.687 38.000 0.072 0.000 1.078 488 I HN 0.258 nan 8.210 nan 0.000 0.421 489 L N 0.068 121.345 121.223 0.091 0.000 2.046 489 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 489 L C 2.622 179.457 176.870 -0.060 0.000 1.077 489 L CA 1.486 56.346 54.840 0.032 0.000 0.747 489 L CB -0.504 41.563 42.059 0.013 0.000 0.896 489 L HN 0.292 nan 8.230 nan 0.000 0.432 490 Q N -0.448 119.328 119.800 -0.041 0.000 2.084 490 Q HA -0.268 4.072 4.340 -0.000 0.000 0.202 490 Q C 2.129 178.069 176.000 -0.101 0.000 0.978 490 Q CA 1.743 57.498 55.803 -0.081 0.000 0.844 490 Q CB -0.060 28.663 28.738 -0.025 0.000 0.898 490 Q HN 0.461 nan 8.270 nan 0.000 0.426 491 E N -0.212 119.950 120.200 -0.062 0.000 2.150 491 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 491 E C 1.933 178.322 176.600 -0.353 0.000 0.985 491 E CA 1.057 57.385 56.400 -0.120 0.000 0.814 491 E CB -0.148 29.549 29.700 -0.006 0.000 0.752 491 E HN 0.401 nan 8.360 nan 0.000 0.466 492 G N 0.369 108.891 108.800 -0.463 0.000 2.408 492 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 492 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 492 G C 1.680 176.392 174.900 -0.314 0.000 1.150 492 G CA 0.829 45.587 45.100 -0.570 0.000 0.776 492 G HN 0.384 nan 8.290 nan 0.000 0.542 493 C N 0.285 119.395 119.300 -0.317 0.000 2.432 493 C HA 0.003 4.463 4.460 -0.000 0.000 0.277 493 C C 2.847 177.741 174.990 -0.160 0.000 1.249 493 C CA 0.955 59.717 59.018 -0.428 0.000 1.725 493 C CB -0.430 26.821 27.740 -0.815 0.000 2.028 493 C HN 0.422 nan 8.230 nan 0.000 0.477 494 E N 1.080 121.207 120.200 -0.122 0.000 2.072 494 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 494 E C 2.138 178.720 176.600 -0.030 0.000 0.985 494 E CA 1.045 57.428 56.400 -0.028 0.000 0.801 494 E CB -0.414 29.270 29.700 -0.027 0.000 0.750 494 E HN 0.629 nan 8.360 nan 0.000 0.452 495 K N 0.420 120.761 120.400 -0.097 0.000 2.026 495 K HA -0.064 4.256 4.320 -0.000 0.000 0.208 495 K C 2.360 178.945 176.600 -0.024 0.000 1.048 495 K CA 0.849 57.090 56.287 -0.077 0.000 0.929 495 K CB -0.199 32.208 32.500 -0.155 0.000 0.713 495 K HN 0.094 nan 8.250 nan 0.000 0.439 496 L N 0.685 121.891 121.223 -0.028 0.000 2.056 496 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 496 L C 2.382 179.315 176.870 0.105 0.000 1.078 496 L CA 1.036 55.898 54.840 0.036 0.000 0.749 496 L CB -0.310 41.767 42.059 0.031 0.000 0.901 496 L HN 0.151 nan 8.230 nan 0.000 0.433 497 S N -0.625 115.149 115.700 0.124 0.000 2.382 497 S HA -0.263 4.207 4.470 -0.000 0.000 0.228 497 S C 1.808 176.492 174.600 0.139 0.000 1.027 497 S CA 1.397 59.685 58.200 0.147 0.000 0.991 497 S CB -0.156 63.136 63.200 0.154 0.000 0.823 497 S HN 0.367 nan 8.310 nan 0.000 0.469 498 Q N 1.319 121.175 119.800 0.094 0.000 2.079 498 Q HA 0.074 4.414 4.340 -0.000 0.000 0.200 498 Q C 1.800 177.850 176.000 0.082 0.000 0.974 498 Q CA 1.420 57.270 55.803 0.078 0.000 0.840 498 Q CB -0.470 28.298 28.738 0.050 0.000 0.898 498 Q HN 0.579 nan 8.270 nan 0.000 0.430 499 I N -0.391 120.228 120.570 0.082 0.000 2.286 499 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 499 I C 1.854 178.020 176.117 0.080 0.000 1.115 499 I CA 1.149 62.493 61.300 0.072 0.000 1.392 499 I CB -0.319 37.721 38.000 0.066 0.000 1.065 499 I HN 0.256 nan 8.210 nan 0.000 0.418 500 Y N 1.784 122.089 120.300 0.009 0.000 2.145 500 Y HA -0.218 4.332 4.550 -0.000 0.000 0.286 500 Y C 2.715 178.605 175.900 -0.017 0.000 1.145 500 Y CA 1.589 59.687 58.100 -0.003 0.000 1.148 500 Y CB -0.172 38.286 38.460 -0.003 0.000 0.981 500 Y HN -0.045 nan 8.280 nan 0.000 0.507 501 R N -0.132 120.422 120.500 0.089 0.000 2.096 501 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 501 R C 1.364 177.603 176.300 -0.102 0.000 1.127 501 R CA 1.475 57.572 56.100 -0.006 0.000 0.968 501 R CB -0.344 29.988 30.300 0.053 0.000 0.861 501 R HN 0.354 nan 8.270 nan 0.000 0.440 502 D N 0.705 121.082 120.400 -0.038 0.000 2.378 502 D HA -0.054 4.586 4.640 -0.000 0.000 0.227 502 D C 1.611 177.852 176.300 -0.099 0.000 1.012 502 D CA 0.552 54.545 54.000 -0.012 0.000 0.905 502 D CB 0.032 40.890 40.800 0.098 0.000 0.895 502 D HN 0.231 nan 8.370 nan 0.000 0.532 503 L N 0.386 121.498 121.223 -0.185 0.000 2.265 503 L HA -0.107 4.233 4.340 -0.000 0.000 0.215 503 L C 2.358 179.096 176.870 -0.221 0.000 1.117 503 L CA 0.586 55.307 54.840 -0.200 0.000 0.782 503 L CB -0.326 41.544 42.059 -0.316 0.000 0.914 503 L HN -0.005 nan 8.230 nan 0.000 0.441 504 A N -0.945 121.686 122.820 -0.316 0.000 2.070 504 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 504 A C 1.627 178.982 177.584 -0.382 0.000 1.159 504 A CA 1.214 53.035 52.037 -0.361 0.000 0.656 504 A CB -0.572 18.167 19.000 -0.435 0.000 0.800 504 A HN 0.451 nan 8.150 nan 0.000 0.453 505 H N -0.796 118.244 119.070 -0.051 0.000 2.519 505 H HA 0.328 4.884 4.556 -0.000 0.000 0.289 505 H C 0.162 175.465 175.328 -0.042 0.000 1.040 505 H CA -0.412 55.612 56.048 -0.039 0.000 1.165 505 H CB -0.453 29.292 29.762 -0.028 0.000 1.462 505 H HN 0.342 nan 8.280 nan 0.000 0.555 506 L N 1.284 122.509 121.223 0.003 0.000 2.499 506 L HA 0.013 4.353 4.340 -0.000 0.000 0.281 506 L C 0.773 177.630 176.870 -0.022 0.000 1.234 506 L CA 0.701 55.537 54.840 -0.007 0.000 0.839 506 L CB 0.543 42.579 42.059 -0.038 0.000 1.104 506 L HN 0.053 nan 8.230 nan 0.000 0.500 507 K N 1.487 121.866 120.400 -0.036 0.000 2.507 507 K HA 0.455 4.775 4.320 -0.000 0.000 0.252 507 K C -0.850 175.668 176.600 -0.137 0.000 0.943 507 K CA -0.541 55.667 56.287 -0.132 0.000 0.808 507 K CB 1.562 33.960 32.500 -0.171 0.000 1.142 507 K HN 0.713 nan 8.250 nan 0.000 0.426 508 T N -0.293 114.143 114.554 -0.196 0.000 2.926 508 T HA 0.531 4.881 4.350 -0.000 0.000 0.289 508 T C 0.192 174.772 174.700 -0.201 0.000 1.054 508 T CA -0.604 61.459 62.100 -0.061 0.000 1.015 508 T CB 0.803 69.653 68.868 -0.030 0.000 1.167 508 T HN 0.410 nan 8.240 nan 0.000 0.526 509 F N -1.098 118.844 119.950 -0.014 0.000 2.699 509 F HA 0.368 4.895 4.527 0.000 0.000 0.295 509 F C 0.910 176.706 175.800 -0.007 0.000 1.052 509 F CA -0.571 57.429 58.000 0.000 0.000 1.239 509 F CB 0.233 39.237 39.000 0.006 0.000 1.018 509 F HN 0.483 nan 8.300 nan 0.000 0.627 510 D N 1.556 122.058 120.400 0.171 0.000 2.343 510 D HA 0.115 4.755 4.640 -0.000 0.000 0.255 510 D C 0.837 177.138 176.300 0.002 0.000 1.187 510 D CA 0.225 54.273 54.000 0.079 0.000 0.875 510 D CB 0.814 41.646 40.800 0.053 0.000 1.136 510 D HN -0.057 nan 8.370 nan 0.000 0.469 511 R N 2.598 123.107 120.500 0.016 0.000 2.393 511 R HA 0.242 4.582 4.340 -0.000 0.000 0.244 511 R C 0.938 177.223 176.300 -0.025 0.000 0.920 511 R CA -0.362 55.716 56.100 -0.037 0.000 1.076 511 R CB 0.329 30.701 30.300 0.121 0.000 1.119 511 R HN 0.375 nan 8.270 nan 0.000 0.524 512 G N 0.425 109.225 108.800 0.000 0.000 2.563 512 G HA2 0.265 4.225 3.960 -0.000 0.000 0.283 512 G HA3 0.265 4.225 3.960 -0.000 0.000 0.283 512 G C 0.392 175.291 174.900 -0.001 0.000 1.309 512 G CA -0.331 44.783 45.100 0.023 0.000 1.022 512 G HN 0.149 nan 8.290 nan 0.000 0.501 513 I N -1.787 118.802 120.570 0.030 0.000 4.624 513 I HA 0.252 4.422 4.170 -0.000 0.000 0.327 513 I C 0.459 176.595 176.117 0.032 0.000 1.295 513 I CA 0.025 61.343 61.300 0.030 0.000 1.267 513 I CB 0.894 38.939 38.000 0.075 0.000 1.249 513 I HN 0.123 nan 8.210 nan 0.000 0.440 514 V N 2.312 122.269 119.914 0.070 0.000 2.455 514 V HA 0.061 4.181 4.120 -0.000 0.000 0.273 514 V C -0.295 175.917 176.094 0.197 0.000 1.045 514 V CA -0.105 62.267 62.300 0.121 0.000 0.976 514 V CB -0.446 31.472 31.823 0.158 0.000 0.993 514 V HN 0.590 nan 8.190 nan 0.000 0.475 515 W N 3.820 125.119 121.300 -0.002 0.000 6.351 515 W HA -0.220 4.440 4.660 0.000 0.000 0.403 515 W C 0.900 177.408 176.519 -0.020 0.000 1.540 515 W CA 0.444 57.784 57.345 -0.007 0.000 1.055 515 W CB -0.785 28.677 29.460 0.004 0.000 2.721 515 W HN 0.721 nan 8.180 nan 0.000 1.542 516 N N 0.801 119.506 118.700 0.009 0.000 2.555 516 N HA 0.096 4.836 4.740 -0.000 0.000 0.244 516 N C 1.293 176.767 175.510 -0.060 0.000 1.114 516 N CA 0.989 54.035 53.050 -0.006 0.000 0.963 516 N CB 0.645 39.099 38.487 -0.055 0.000 1.276 516 N HN 0.232 nan 8.380 nan 0.000 0.510 517 T N -0.680 113.883 114.554 0.015 0.000 3.023 517 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 517 T C 1.322 176.002 174.700 -0.032 0.000 1.093 517 T CA 0.515 62.607 62.100 -0.013 0.000 1.129 517 T CB 0.105 69.029 68.868 0.093 0.000 0.899 517 T HN 0.236 nan 8.240 nan 0.000 0.491 518 D N 1.345 121.739 120.400 -0.011 0.000 2.097 518 D HA -0.086 4.554 4.640 -0.000 0.000 0.195 518 D C 1.925 178.196 176.300 -0.050 0.000 0.989 518 D CA 0.860 54.859 54.000 -0.002 0.000 0.827 518 D CB -0.440 40.383 40.800 0.037 0.000 0.966 518 D HN 0.352 nan 8.370 nan 0.000 0.456 519 L N 0.169 121.336 121.223 -0.094 0.000 2.027 519 L HA -0.084 4.256 4.340 -0.000 0.000 0.206 519 L C 2.405 179.139 176.870 -0.227 0.000 1.074 519 L CA 1.376 56.125 54.840 -0.152 0.000 0.745 519 L CB -0.758 41.195 42.059 -0.177 0.000 0.898 519 L HN -0.050 nan 8.230 nan 0.000 0.433 520 V N 0.028 119.769 119.914 -0.289 0.000 2.332 520 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 520 V C 2.533 178.442 176.094 -0.307 0.000 1.055 520 V CA 2.127 64.145 62.300 -0.470 0.000 1.038 520 V CB -0.720 30.820 31.823 -0.470 0.000 0.651 520 V HN 0.527 nan 8.190 nan 0.000 0.450 521 E N -0.395 119.718 120.200 -0.145 0.000 2.204 521 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 521 E C 2.234 178.810 176.600 -0.041 0.000 0.989 521 E CA 1.524 57.892 56.400 -0.054 0.000 0.824 521 E CB -0.160 29.535 29.700 -0.009 0.000 0.756 521 E HN 0.615 nan 8.360 nan 0.000 0.477 522 T N 1.240 115.753 114.554 -0.070 0.000 2.812 522 T HA -0.064 4.286 4.350 -0.000 0.000 0.264 522 T C 1.942 176.609 174.700 -0.056 0.000 1.042 522 T CA 0.603 62.672 62.100 -0.051 0.000 1.140 522 T CB -0.098 68.734 68.868 -0.060 0.000 0.870 522 T HN 0.078 nan 8.240 nan 0.000 0.445 523 L N 0.804 121.959 121.223 -0.113 0.000 2.046 523 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 523 L C 2.722 179.629 176.870 0.062 0.000 1.077 523 L CA 1.471 56.273 54.840 -0.064 0.000 0.747 523 L CB -0.575 41.357 42.059 -0.212 0.000 0.896 523 L HN 0.307 nan 8.230 nan 0.000 0.432 524 E N -0.122 120.118 120.200 0.066 0.000 2.110 524 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 524 E C 2.102 178.759 176.600 0.094 0.000 0.988 524 E CA 1.070 57.561 56.400 0.152 0.000 0.804 524 E CB -0.173 29.616 29.700 0.149 0.000 0.745 524 E HN 0.270 nan 8.360 nan 0.000 0.458 525 L N 1.375 122.631 121.223 0.056 0.000 2.083 525 L HA -0.229 4.111 4.340 -0.000 0.000 0.209 525 L C 2.056 178.956 176.870 0.050 0.000 1.083 525 L CA 1.778 56.649 54.840 0.051 0.000 0.752 525 L CB -0.258 41.820 42.059 0.032 0.000 0.899 525 L HN 0.060 nan 8.230 nan 0.000 0.433 526 Q N -0.692 119.131 119.800 0.038 0.000 2.124 526 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 526 Q C 1.919 177.965 176.000 0.077 0.000 0.977 526 Q CA 1.631 57.462 55.803 0.047 0.000 0.850 526 Q CB -0.249 28.505 28.738 0.028 0.000 0.901 526 Q HN 0.582 nan 8.270 nan 0.000 0.429 527 N N 0.664 119.407 118.700 0.071 0.000 2.106 527 N HA -0.097 4.643 4.740 -0.000 0.000 0.188 527 N C 1.848 177.367 175.510 0.015 0.000 1.029 527 N CA 0.923 54.001 53.050 0.046 0.000 0.848 527 N CB -0.285 38.243 38.487 0.069 0.000 1.007 527 N HN 0.179 nan 8.380 nan 0.000 0.423 528 L N 0.380 121.629 121.223 0.043 0.000 2.042 528 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 528 L C 2.324 179.203 176.870 0.016 0.000 1.076 528 L CA 0.956 55.818 54.840 0.037 0.000 0.749 528 L CB -0.302 41.802 42.059 0.075 0.000 0.893 528 L HN 0.153 nan 8.230 nan 0.000 0.432 529 M N -0.703 118.933 119.600 0.060 0.000 2.159 529 M HA -0.184 4.296 4.480 -0.000 0.000 0.263 529 M C 2.341 178.667 176.300 0.043 0.000 1.063 529 M CA 1.710 57.069 55.300 0.098 0.000 1.110 529 M CB -0.841 31.893 32.600 0.223 0.000 1.374 529 M HN 0.275 nan 8.290 nan 0.000 0.411 530 L N -1.094 120.141 121.223 0.019 0.000 2.093 530 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 530 L C 2.589 179.358 176.870 -0.168 0.000 1.085 530 L CA 0.905 55.696 54.840 -0.081 0.000 0.755 530 L CB -0.669 41.356 42.059 -0.056 0.000 0.904 530 L HN 0.333 nan 8.230 nan 0.000 0.435 531 C N -0.413 118.748 119.300 -0.233 0.000 2.453 531 C HA -0.068 4.392 4.460 -0.000 0.000 0.277 531 C C 3.150 177.945 174.990 -0.324 0.000 1.262 531 C CA 0.582 59.309 59.018 -0.485 0.000 1.718 531 C CB -0.957 26.250 27.740 -0.888 0.000 2.031 531 C HN 0.608 nan 8.230 nan 0.000 0.480 532 A N 0.600 123.334 122.820 -0.143 0.000 1.883 532 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 532 A C 2.124 179.701 177.584 -0.013 0.000 1.186 532 A CA 1.593 53.608 52.037 -0.037 0.000 0.624 532 A CB -0.724 18.267 19.000 -0.015 0.000 0.822 532 A HN 0.601 nan 8.150 nan 0.000 0.444 533 L N -0.911 120.302 121.223 -0.018 0.000 2.012 533 L HA -0.304 4.036 4.340 -0.000 0.000 0.210 533 L C 2.971 179.898 176.870 0.095 0.000 1.073 533 L CA 1.957 56.830 54.840 0.055 0.000 0.748 533 L CB -0.618 41.389 42.059 -0.088 0.000 0.891 533 L HN 0.500 nan 8.230 nan 0.000 0.431 534 Q N -1.014 118.767 119.800 -0.030 0.000 2.124 534 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 534 Q C 2.166 178.178 176.000 0.021 0.000 0.977 534 Q CA 1.999 57.786 55.803 -0.027 0.000 0.850 534 Q CB -0.232 28.438 28.738 -0.114 0.000 0.901 534 Q HN 0.497 nan 8.270 nan 0.000 0.429 535 T N 1.219 115.783 114.554 0.017 0.000 2.674 535 T HA -0.148 4.202 4.350 -0.000 0.000 0.265 535 T C 1.795 176.523 174.700 0.046 0.000 1.039 535 T CA 1.082 63.221 62.100 0.066 0.000 1.150 535 T CB -0.203 68.762 68.868 0.161 0.000 0.864 535 T HN 0.250 nan 8.240 nan 0.000 0.427 536 I N -0.566 120.027 120.570 0.039 0.000 2.439 536 I HA -0.105 4.065 4.170 -0.000 0.000 0.251 536 I C 1.907 177.969 176.117 -0.092 0.000 1.139 536 I CA 1.173 62.458 61.300 -0.026 0.000 1.438 536 I CB 0.006 37.961 38.000 -0.075 0.000 1.085 536 I HN 0.252 nan 8.210 nan 0.000 0.427 537 Y N 0.516 120.798 120.300 -0.030 0.000 2.263 537 Y HA -0.097 4.453 4.550 -0.000 0.000 0.292 537 Y C 2.523 178.408 175.900 -0.024 0.000 1.130 537 Y CA 1.599 59.684 58.100 -0.025 0.000 1.179 537 Y CB -0.849 37.590 38.460 -0.035 0.000 0.998 537 Y HN 0.176 nan 8.280 nan 0.000 0.532 538 G N -0.580 108.280 108.800 0.100 0.000 2.422 538 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 538 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 538 G C 1.880 176.717 174.900 -0.104 0.000 1.146 538 G CA 0.923 46.035 45.100 0.020 0.000 0.769 538 G HN 0.461 nan 8.290 nan 0.000 0.547 539 A N 0.521 123.263 122.820 -0.130 0.000 1.898 539 A HA -0.024 4.296 4.320 -0.000 0.000 0.216 539 A C 2.196 179.751 177.584 -0.048 0.000 1.181 539 A CA 1.977 53.918 52.037 -0.160 0.000 0.620 539 A CB -0.409 18.601 19.000 0.015 0.000 0.819 539 A HN 0.325 nan 8.150 nan 0.000 0.442 540 E N 0.454 120.626 120.200 -0.047 0.000 2.110 540 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 540 E C 2.080 178.651 176.600 -0.047 0.000 0.988 540 E CA 1.334 57.709 56.400 -0.041 0.000 0.804 540 E CB -0.279 29.364 29.700 -0.095 0.000 0.745 540 E HN 0.479 nan 8.360 nan 0.000 0.458 541 A N 1.039 123.843 122.820 -0.028 0.000 1.970 541 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 541 A C 1.830 179.254 177.584 -0.268 0.000 1.170 541 A CA 0.360 52.403 52.037 0.011 0.000 0.645 541 A CB -0.276 18.850 19.000 0.209 0.000 0.816 541 A HN 0.090 nan 8.150 nan 0.000 0.447 542 R N 1.166 121.381 120.500 -0.475 0.000 2.351 542 R HA 0.154 4.494 4.340 -0.000 0.000 0.321 542 R C -0.910 174.846 176.300 -0.906 0.000 1.182 542 R CA 0.020 55.472 56.100 -1.080 0.000 1.011 542 R CB -0.184 29.635 30.300 -0.802 0.000 1.048 542 R HN 0.183 nan 8.270 nan 0.000 0.490 543 K N 4.769 124.347 120.400 -1.370 0.000 2.363 543 K HA 0.066 4.386 4.320 -0.000 0.000 0.240 543 K C -0.810 175.306 176.600 -0.807 0.000 1.169 543 K CA -0.160 55.476 56.287 -1.086 0.000 1.131 543 K CB 0.354 32.046 32.500 -1.346 0.000 1.771 543 K HN 0.689 nan 8.250 nan 0.000 0.380 544 E N -1.605 118.359 120.200 -0.393 0.000 2.435 544 E HA 0.346 4.696 4.350 -0.000 0.000 0.277 544 E C -1.305 175.324 176.600 0.048 0.000 1.106 544 E CA -1.107 55.255 56.400 -0.064 0.000 0.868 544 E CB 0.899 30.573 29.700 -0.043 0.000 1.454 544 E HN -0.063 nan 8.360 nan 0.000 0.452 545 S N -0.096 115.674 115.700 0.118 0.000 2.519 545 S HA 0.668 5.138 4.470 -0.000 0.000 0.309 545 S C -1.086 173.640 174.600 0.210 0.000 1.100 545 S CA -0.762 57.511 58.200 0.120 0.000 1.059 545 S CB 1.105 64.362 63.200 0.096 0.000 1.008 545 S HN 0.490 nan 8.310 nan 0.000 0.478 546 R N 1.868 122.548 120.500 0.300 0.000 2.515 546 R HA 0.530 4.870 4.340 -0.000 0.000 0.278 546 R C 0.640 177.163 176.300 0.372 0.000 1.107 546 R CA 0.296 56.593 56.100 0.328 0.000 0.945 546 R CB 0.847 31.369 30.300 0.370 0.000 1.219 546 R HN 0.907 nan 8.270 nan 0.000 0.434 547 G N 2.486 111.435 108.800 0.247 0.000 2.634 547 G HA2 -0.465 3.495 3.960 -0.000 0.000 0.309 547 G HA3 -0.465 3.495 3.960 -0.000 0.000 0.309 547 G C 0.805 175.853 174.900 0.246 0.000 1.265 547 G CA 0.712 45.938 45.100 0.212 0.000 0.998 547 G HN 0.926 nan 8.290 nan 0.000 0.551 548 A N -0.568 122.439 122.820 0.313 0.000 2.172 548 A HA 0.229 4.549 4.320 -0.000 0.000 0.216 548 A C 1.228 178.989 177.584 0.296 0.000 1.154 548 A CA 2.100 54.312 52.037 0.292 0.000 0.701 548 A CB -0.365 18.827 19.000 0.319 0.000 0.789 548 A HN 1.450 nan 8.150 nan 0.000 0.465 549 H N -0.001 119.208 119.070 0.231 0.000 2.705 549 H HA 0.602 5.158 4.556 -0.000 0.000 0.291 549 H C -0.384 174.980 175.328 0.060 0.000 1.085 549 H CA -0.216 55.859 56.048 0.045 0.000 1.357 549 H CB 0.433 30.075 29.762 -0.200 0.000 1.419 549 H HN 0.175 nan 8.280 nan 0.000 0.462 550 A N 6.605 129.271 122.820 -0.256 0.000 2.310 550 A HA 0.511 4.831 4.320 -0.000 0.000 0.304 550 A C -0.489 176.986 177.584 -0.182 0.000 1.231 550 A CA -0.993 50.943 52.037 -0.168 0.000 0.799 550 A CB 0.568 19.488 19.000 -0.134 0.000 1.162 550 A HN 0.675 nan 8.150 nan 0.000 0.486 551 R N 2.235 122.641 120.500 -0.157 0.000 2.255 551 R HA 0.246 4.586 4.340 -0.000 0.000 0.326 551 R C 0.047 176.373 176.300 0.044 0.000 0.986 551 R CA -0.296 55.767 56.100 -0.061 0.000 0.847 551 R CB 1.379 31.668 30.300 -0.020 0.000 1.111 551 R HN 0.871 nan 8.270 nan 0.000 0.452 552 E N 0.994 121.218 120.200 0.040 0.000 2.418 552 E HA -0.135 4.215 4.350 -0.000 0.000 0.197 552 E C 0.350 176.913 176.600 -0.061 0.000 1.026 552 E CA 0.900 57.293 56.400 -0.012 0.000 0.862 552 E CB 0.387 30.048 29.700 -0.065 0.000 0.799 552 E HN 0.535 nan 8.360 nan 0.000 0.518 553 D N -0.868 119.490 120.400 -0.069 0.000 2.367 553 D HA -0.098 4.542 4.640 -0.000 0.000 0.207 553 D C -0.091 175.886 176.300 -0.539 0.000 1.034 553 D CA 0.195 54.048 54.000 -0.246 0.000 0.861 553 D CB -0.038 40.637 40.800 -0.208 0.000 0.943 553 D HN 0.157 nan 8.370 nan 0.000 0.515 554 Y N 0.497 120.786 120.300 -0.019 0.000 2.544 554 Y HA 0.328 4.878 4.550 -0.000 0.000 0.347 554 Y C 0.824 176.723 175.900 -0.001 0.000 1.089 554 Y CA -0.748 57.347 58.100 -0.009 0.000 1.230 554 Y CB 1.310 39.750 38.460 -0.034 0.000 1.101 554 Y HN -0.297 nan 8.280 nan 0.000 0.641 555 K N 0.997 121.448 120.400 0.085 0.000 2.365 555 K HA 0.106 4.426 4.320 -0.000 0.000 0.199 555 K C 0.078 176.745 176.600 0.111 0.000 1.045 555 K CA 0.669 57.007 56.287 0.086 0.000 0.962 555 K CB 0.395 32.926 32.500 0.052 0.000 0.759 555 K HN 0.422 nan 8.250 nan 0.000 0.469 556 L N 0.816 122.117 121.223 0.130 0.000 2.344 556 L HA 0.364 4.704 4.340 -0.000 0.000 0.272 556 L C 0.298 177.264 176.870 0.160 0.000 1.035 556 L CA -1.084 53.837 54.840 0.136 0.000 0.807 556 L CB 1.141 43.277 42.059 0.129 0.000 1.237 556 L HN -0.033 nan 8.230 nan 0.000 0.442 557 R N 1.841 122.439 120.500 0.163 0.000 2.340 557 R HA 0.469 4.809 4.340 -0.000 0.000 0.300 557 R C -1.000 175.421 176.300 0.201 0.000 1.069 557 R CA -0.268 55.946 56.100 0.190 0.000 0.984 557 R CB 0.501 30.913 30.300 0.187 0.000 1.003 557 R HN 0.548 nan 8.270 nan 0.000 0.459 558 I N 5.005 125.724 120.570 0.249 0.000 2.405 558 I HA 0.207 4.377 4.170 -0.000 0.000 0.280 558 I C -0.436 175.830 176.117 0.248 0.000 1.027 558 I CA -0.627 60.827 61.300 0.256 0.000 1.161 558 I CB 1.385 39.585 38.000 0.333 0.000 1.300 558 I HN 0.534 nan 8.210 nan 0.000 0.463 559 D N 4.835 125.332 120.400 0.162 0.000 2.549 559 D HA 0.107 4.747 4.640 -0.000 0.000 0.270 559 D C 1.199 177.369 176.300 -0.216 0.000 1.181 559 D CA -0.355 53.680 54.000 0.058 0.000 1.070 559 D CB 0.916 41.850 40.800 0.223 0.000 1.154 559 D HN 0.516 nan 8.370 nan 0.000 0.602 560 E N 0.066 119.929 120.200 -0.561 0.000 2.347 560 E HA -0.091 4.259 4.350 -0.000 0.000 0.196 560 E C -0.044 176.154 176.600 -0.670 0.000 1.008 560 E CA 0.849 56.776 56.400 -0.789 0.000 0.852 560 E CB 0.050 29.240 29.700 -0.851 0.000 0.783 560 E HN 0.350 nan 8.360 nan 0.000 0.505 561 F N 0.235 120.023 119.950 -0.270 0.000 2.629 561 F HA 0.247 4.774 4.527 -0.000 0.000 0.316 561 F C -0.227 175.356 175.800 -0.362 0.000 1.081 561 F CA -1.470 56.270 58.000 -0.433 0.000 0.954 561 F CB 1.588 40.059 39.000 -0.881 0.000 1.337 561 F HN -0.278 nan 8.300 nan 0.000 0.474 562 D N 0.952 121.324 120.400 -0.047 0.000 2.441 562 D HA 0.097 4.737 4.640 -0.000 0.000 0.221 562 D C -0.011 176.234 176.300 -0.091 0.000 1.156 562 D CA 0.044 54.034 54.000 -0.017 0.000 0.896 562 D CB 0.169 40.972 40.800 0.005 0.000 1.028 562 D HN 0.397 nan 8.370 nan 0.000 0.509 563 Y N 1.366 121.669 120.300 0.004 0.000 2.553 563 Y HA -0.060 4.490 4.550 -0.000 0.000 0.303 563 Y C 2.313 178.172 175.900 -0.069 0.000 1.194 563 Y CA 0.395 58.458 58.100 -0.061 0.000 1.305 563 Y CB 0.123 38.504 38.460 -0.132 0.000 1.045 563 Y HN 0.384 nan 8.280 nan 0.000 0.514 564 S N -1.469 114.274 115.700 0.072 0.000 2.575 564 S HA 0.184 4.654 4.470 -0.000 0.000 0.215 564 S C 0.373 174.977 174.600 0.007 0.000 0.966 564 S CA -0.307 57.915 58.200 0.038 0.000 0.911 564 S CB 0.072 63.296 63.200 0.039 0.000 0.780 564 S HN 0.173 nan 8.310 nan 0.000 0.514 565 K N 0.982 121.371 120.400 -0.018 0.000 2.395 565 K HA 0.587 4.907 4.320 -0.000 0.000 0.245 565 K C -3.195 173.358 176.600 -0.078 0.000 1.017 565 K CA -2.543 53.720 56.287 -0.041 0.000 0.852 565 K CB 0.737 33.212 32.500 -0.040 0.000 1.311 565 K HN -0.061 nan 8.250 nan 0.000 0.452 566 P HA 0.118 nan 4.420 nan 0.000 0.271 566 P C 0.196 177.390 177.300 -0.176 0.000 1.218 566 P CA -0.121 62.914 63.100 -0.108 0.000 0.780 566 P CB 0.530 32.182 31.700 -0.080 0.000 0.901 567 L N 0.190 121.264 121.223 -0.249 0.000 2.217 567 L HA -0.060 4.279 4.340 -0.000 0.000 0.211 567 L C 1.222 177.908 176.870 -0.307 0.000 1.107 567 L CA 0.572 55.162 54.840 -0.417 0.000 0.783 567 L CB -0.472 41.241 42.059 -0.577 0.000 0.919 567 L HN 0.441 nan 8.230 nan 0.000 0.442 568 Q N 1.222 120.908 119.800 -0.191 0.000 2.339 568 Q HA 0.080 4.420 4.340 -0.000 0.000 0.308 568 Q C 1.055 176.998 176.000 -0.095 0.000 1.097 568 Q CA 1.111 56.839 55.803 -0.125 0.000 1.007 568 Q CB 0.106 28.792 28.738 -0.087 0.000 1.051 568 Q HN 0.383 nan 8.270 nan 0.000 0.381 569 G N 3.031 111.788 108.800 -0.072 0.000 2.184 569 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.264 569 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.264 569 G C -0.039 174.850 174.900 -0.019 0.000 0.975 569 G CA 0.352 45.430 45.100 -0.036 0.000 0.642 569 G HN 0.625 nan 8.290 nan 0.000 0.536 570 Q N -0.334 119.443 119.800 -0.038 0.000 2.340 570 Q HA 0.447 4.787 4.340 -0.000 0.000 0.249 570 Q C 0.187 176.274 176.000 0.145 0.000 0.957 570 Q CA -0.283 55.539 55.803 0.032 0.000 0.882 570 Q CB 0.894 29.628 28.738 -0.006 0.000 1.235 570 Q HN 0.259 nan 8.270 nan 0.000 0.439 571 Q N 2.771 122.648 119.800 0.128 0.000 2.349 571 Q HA 0.103 4.443 4.340 -0.000 0.000 0.254 571 Q C -1.112 174.935 176.000 0.079 0.000 0.980 571 Q CA -0.019 55.847 55.803 0.105 0.000 0.924 571 Q CB 0.618 29.384 28.738 0.047 0.000 1.209 571 Q HN 0.300 nan 8.270 nan 0.000 0.445 572 K N 3.827 124.247 120.400 0.033 0.000 2.447 572 K HA 0.059 4.379 4.320 -0.000 0.000 0.281 572 K C -0.523 175.933 176.600 -0.240 0.000 1.031 572 K CA 0.003 56.060 56.287 -0.383 0.000 1.019 572 K CB 0.460 32.695 32.500 -0.441 0.000 0.918 572 K HN 0.613 nan 8.250 nan 0.000 0.476 573 R N 4.975 125.313 120.500 -0.271 0.000 2.491 573 R HA 0.136 4.476 4.340 -0.000 0.000 0.283 573 R C -2.164 174.136 176.300 -0.001 0.000 1.072 573 R CA -1.654 54.391 56.100 -0.092 0.000 1.048 573 R CB 0.255 30.529 30.300 -0.043 0.000 0.983 573 R HN 0.511 nan 8.270 nan 0.000 0.450 574 P HA -0.061 nan 4.420 nan 0.000 0.272 574 P C 0.136 177.476 177.300 0.067 0.000 1.223 574 P CA -0.207 62.920 63.100 0.046 0.000 0.784 574 P CB 0.386 32.090 31.700 0.006 0.000 0.923 575 F N 2.242 122.133 119.950 -0.099 0.000 2.115 575 F HA -0.270 4.257 4.527 -0.000 0.000 0.300 575 F C 1.591 177.091 175.800 -0.500 0.000 1.092 575 F CA 1.982 59.805 58.000 -0.294 0.000 1.245 575 F CB -0.412 38.496 39.000 -0.154 0.000 0.995 575 F HN 0.344 nan 8.300 nan 0.000 0.481 576 E N -0.188 119.856 120.200 -0.259 0.000 2.478 576 E HA -0.111 4.239 4.350 -0.000 0.000 0.198 576 E C 1.417 177.732 176.600 -0.476 0.000 1.046 576 E CA 0.990 57.152 56.400 -0.395 0.000 0.870 576 E CB -0.241 29.362 29.700 -0.161 0.000 0.818 576 E HN 0.567 nan 8.360 nan 0.000 0.527 577 E N -0.766 119.200 120.200 -0.391 0.000 2.538 577 E HA 0.084 4.434 4.350 -0.000 0.000 0.207 577 E C -0.226 176.201 176.600 -0.288 0.000 1.002 577 E CA -0.090 56.135 56.400 -0.290 0.000 0.952 577 E CB 0.294 29.923 29.700 -0.118 0.000 1.031 577 E HN 0.439 nan 8.360 nan 0.000 0.476 578 H N -4.334 114.436 119.070 -0.501 0.000 2.906 578 H HA 0.377 4.933 4.556 -0.000 0.000 0.337 578 H C -0.604 174.290 175.328 -0.724 0.000 1.257 578 H CA -1.146 54.651 56.048 -0.418 0.000 1.192 578 H CB 0.279 29.920 29.762 -0.202 0.000 1.912 578 H HN -0.049 nan 8.280 nan 0.000 0.573 579 W N -0.654 120.673 121.300 0.046 0.000 2.862 579 W HA 0.363 5.023 4.660 0.000 0.000 0.376 579 W C 0.522 177.081 176.519 0.067 0.000 1.028 579 W CA -0.515 56.788 57.345 -0.069 0.000 1.757 579 W CB 0.887 30.330 29.460 -0.027 0.000 1.128 579 W HN 0.367 nan 8.180 nan 0.000 0.566 580 R N 3.423 124.195 120.500 0.453 0.000 3.268 580 R HA 0.121 4.461 4.340 -0.000 0.000 0.217 580 R C -0.252 176.176 176.300 0.213 0.000 1.568 580 R CA 0.392 56.668 56.100 0.294 0.000 1.322 580 R CB -0.808 29.622 30.300 0.216 0.000 1.280 580 R HN 0.019 nan 8.270 nan 0.000 0.667 581 K N 0.718 121.173 120.400 0.092 0.000 2.587 581 K HA 0.228 4.548 4.320 -0.000 0.000 0.276 581 K C -1.335 175.346 176.600 0.136 0.000 0.956 581 K CA -1.039 55.287 56.287 0.065 0.000 0.857 581 K CB 0.970 33.387 32.500 -0.138 0.000 1.431 581 K HN 0.164 nan 8.250 nan 0.000 0.420 582 H N 1.069 120.296 119.070 0.262 0.000 2.610 582 H HA 0.159 4.715 4.556 -0.000 0.000 0.336 582 H C -0.273 175.240 175.328 0.310 0.000 1.087 582 H CA 0.012 56.204 56.048 0.240 0.000 1.405 582 H CB 1.415 31.248 29.762 0.119 0.000 1.460 582 H HN 0.499 nan 8.280 nan 0.000 0.538 583 T N 4.781 119.591 114.554 0.428 0.000 2.832 583 T HA 0.298 4.648 4.350 -0.000 0.000 0.296 583 T C 0.740 175.435 174.700 -0.008 0.000 0.968 583 T CA -0.493 61.721 62.100 0.191 0.000 1.107 583 T CB 0.282 69.279 68.868 0.214 0.000 0.916 583 T HN 0.233 nan 8.240 nan 0.000 0.517 584 L N 3.611 124.719 121.223 -0.192 0.000 2.313 584 L HA 0.545 4.885 4.340 -0.000 0.000 0.283 584 L C 0.325 177.053 176.870 -0.237 0.000 1.013 584 L CA -0.714 54.010 54.840 -0.194 0.000 0.816 584 L CB 1.635 43.618 42.059 -0.126 0.000 1.236 584 L HN 0.702 nan 8.230 nan 0.000 0.419 585 S N 1.618 117.127 115.700 -0.319 0.000 2.536 585 S HA 0.798 5.268 4.470 -0.000 0.000 0.298 585 S C -1.159 173.164 174.600 -0.463 0.000 1.083 585 S CA -0.738 57.316 58.200 -0.243 0.000 0.995 585 S CB 1.712 64.824 63.200 -0.147 0.000 1.058 585 S HN 0.357 nan 8.310 nan 0.000 0.488 586 Y N -0.229 120.003 120.300 -0.113 0.000 2.553 586 Y HA 0.703 5.253 4.550 0.000 0.000 0.347 586 Y C -0.561 175.256 175.900 -0.138 0.000 1.019 586 Y CA -1.069 56.965 58.100 -0.109 0.000 1.032 586 Y CB 2.253 40.657 38.460 -0.093 0.000 1.284 586 Y HN 0.627 nan 8.280 nan 0.000 0.466 587 V N 1.181 121.101 119.914 0.011 0.000 2.709 587 V HA 0.255 4.375 4.120 -0.000 0.000 0.308 587 V C -1.236 174.824 176.094 -0.057 0.000 1.062 587 V CA -1.025 61.223 62.300 -0.087 0.000 0.901 587 V CB 2.117 33.839 31.823 -0.168 0.000 1.003 587 V HN 0.772 nan 8.190 nan 0.000 0.425 588 D N 2.806 123.156 120.400 -0.084 0.000 2.365 588 D HA 0.301 4.941 4.640 -0.000 0.000 0.237 588 D C 0.806 177.082 176.300 -0.039 0.000 1.190 588 D CA -0.205 53.766 54.000 -0.049 0.000 0.867 588 D CB 1.718 42.486 40.800 -0.053 0.000 1.050 588 D HN 0.207 nan 8.370 nan 0.000 0.491 589 V N 4.486 124.403 119.914 0.006 0.000 2.594 589 V HA -0.191 3.929 4.120 -0.000 0.000 0.253 589 V C 2.238 178.430 176.094 0.163 0.000 1.069 589 V CA 1.458 63.807 62.300 0.081 0.000 1.082 589 V CB -0.463 31.402 31.823 0.070 0.000 0.680 589 V HN 0.611 nan 8.190 nan 0.000 0.469 590 K N 0.548 121.002 120.400 0.090 0.000 2.062 590 K HA -0.094 4.226 4.320 -0.000 0.000 0.205 590 K C 2.364 179.044 176.600 0.133 0.000 1.051 590 K CA 1.704 58.043 56.287 0.087 0.000 0.941 590 K CB -0.161 32.361 32.500 0.036 0.000 0.719 590 K HN 0.640 nan 8.250 nan 0.000 0.440 591 S N -1.386 114.371 115.700 0.095 0.000 2.483 591 S HA 0.131 4.601 4.470 -0.000 0.000 0.221 591 S C 1.446 176.096 174.600 0.084 0.000 1.030 591 S CA 0.491 58.742 58.200 0.085 0.000 0.925 591 S CB 0.740 63.946 63.200 0.011 0.000 0.795 591 S HN 0.405 nan 8.310 nan 0.000 0.511 592 G N 1.482 110.231 108.800 -0.084 0.000 2.157 592 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.239 592 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.239 592 G C -0.067 174.601 174.900 -0.386 0.000 0.982 592 G CA 0.207 44.981 45.100 -0.543 0.000 0.650 592 G HN 0.743 nan 8.290 nan 0.000 0.527 593 K N 0.842 121.099 120.400 -0.239 0.000 2.368 593 K HA 0.480 4.800 4.320 -0.000 0.000 0.282 593 K C 0.293 176.719 176.600 -0.290 0.000 1.035 593 K CA -0.374 55.760 56.287 -0.255 0.000 0.973 593 K CB 0.644 33.051 32.500 -0.154 0.000 0.957 593 K HN 0.031 nan 8.250 nan 0.000 0.474 594 V N 3.993 123.654 119.914 -0.422 0.000 2.439 594 V HA 0.230 4.350 4.120 -0.000 0.000 0.282 594 V C -0.126 175.847 176.094 -0.202 0.000 1.039 594 V CA -0.547 61.547 62.300 -0.342 0.000 0.913 594 V CB 1.676 33.186 31.823 -0.520 0.000 0.983 594 V HN 0.855 nan 8.190 nan 0.000 0.460 595 T N 6.366 120.878 114.554 -0.069 0.000 2.829 595 T HA 0.697 5.047 4.350 -0.000 0.000 0.280 595 T C -0.526 174.214 174.700 0.066 0.000 0.999 595 T CA -0.362 61.730 62.100 -0.013 0.000 0.983 595 T CB 1.150 69.996 68.868 -0.037 0.000 0.968 595 T HN 0.357 nan 8.240 nan 0.000 0.446 596 L N 2.972 124.211 121.223 0.026 0.000 2.346 596 L HA 0.674 5.014 4.340 -0.000 0.000 0.274 596 L C 0.122 176.919 176.870 -0.121 0.000 1.007 596 L CA -0.921 53.888 54.840 -0.051 0.000 0.818 596 L CB 1.722 43.741 42.059 -0.067 0.000 1.284 596 L HN 0.414 nan 8.230 nan 0.000 0.424 597 K N 1.530 121.780 120.400 -0.250 0.000 2.439 597 K HA 0.674 4.994 4.320 -0.000 0.000 0.260 597 K C -1.798 174.468 176.600 -0.557 0.000 1.032 597 K CA -0.978 55.197 56.287 -0.186 0.000 0.882 597 K CB 2.551 35.110 32.500 0.097 0.000 1.420 597 K HN 0.242 nan 8.250 nan 0.000 0.455 598 Y N 0.142 120.544 120.300 0.171 0.000 2.553 598 Y HA 0.431 4.981 4.550 -0.000 0.000 0.347 598 Y C -0.449 175.586 175.900 0.225 0.000 1.019 598 Y CA -1.078 57.122 58.100 0.168 0.000 1.032 598 Y CB 2.187 40.660 38.460 0.022 0.000 1.284 598 Y HN 0.498 nan 8.280 nan 0.000 0.466 599 R N 0.651 121.339 120.500 0.314 0.000 2.771 599 R HA 0.730 5.070 4.340 -0.000 0.000 0.274 599 R C -3.472 173.027 176.300 0.331 0.000 0.987 599 R CA -2.311 53.807 56.100 0.031 0.000 0.908 599 R CB 2.036 31.995 30.300 -0.568 0.000 1.213 599 R HN 0.211 nan 8.270 nan 0.000 0.468 600 P HA 0.024 nan 4.420 nan 0.000 0.272 600 P C -0.468 176.991 177.300 0.265 0.000 1.223 600 P CA -0.493 62.779 63.100 0.287 0.000 0.784 600 P CB 0.631 32.399 31.700 0.113 0.000 0.923 601 V N 3.660 123.682 119.914 0.180 0.000 2.649 601 V HA 0.128 4.248 4.120 -0.000 0.000 0.292 601 V C 0.715 176.918 176.094 0.181 0.000 1.055 601 V CA -0.122 62.246 62.300 0.114 0.000 1.023 601 V CB 0.407 32.229 31.823 -0.001 0.000 0.992 601 V HN 0.359 nan 8.190 nan 0.000 0.480 602 I N 4.097 124.788 120.570 0.202 0.000 2.301 602 I HA 0.216 4.386 4.170 -0.000 0.000 0.292 602 I C 0.645 176.863 176.117 0.168 0.000 1.046 602 I CA -0.078 61.323 61.300 0.169 0.000 1.282 602 I CB 0.880 38.976 38.000 0.159 0.000 1.409 602 I HN 0.630 nan 8.210 nan 0.000 0.484 603 D N 5.085 125.584 120.400 0.166 0.000 2.327 603 D HA -0.017 4.623 4.640 -0.000 0.000 0.205 603 D C 1.004 177.421 176.300 0.194 0.000 0.989 603 D CA 0.294 54.406 54.000 0.187 0.000 0.873 603 D CB 0.226 41.136 40.800 0.184 0.000 0.955 603 D HN 0.528 nan 8.370 nan 0.000 0.515 604 R N 1.577 122.174 120.500 0.162 0.000 2.643 604 R HA 0.215 4.555 4.340 -0.000 0.000 0.270 604 R C 0.520 176.922 176.300 0.170 0.000 1.061 604 R CA 0.027 56.217 56.100 0.149 0.000 1.107 604 R CB 0.315 30.681 30.300 0.110 0.000 0.999 604 R HN -0.094 nan 8.270 nan 0.000 0.460 605 T N -0.551 114.110 114.554 0.177 0.000 2.902 605 T HA 0.242 4.592 4.350 -0.000 0.000 0.287 605 T C 1.305 176.091 174.700 0.142 0.000 1.048 605 T CA -0.963 61.277 62.100 0.234 0.000 0.941 605 T CB 0.560 69.558 68.868 0.216 0.000 1.432 605 T HN 0.587 nan 8.240 nan 0.000 0.586 606 L N 0.327 121.641 121.223 0.152 0.000 2.558 606 L HA 0.343 4.683 4.340 -0.000 0.000 0.225 606 L C 0.764 177.649 176.870 0.026 0.000 1.128 606 L CA 0.303 55.052 54.840 -0.151 0.000 0.868 606 L CB -0.263 41.426 42.059 -0.617 0.000 1.006 606 L HN 0.662 nan 8.230 nan 0.000 0.454 607 N N -0.355 118.464 118.700 0.199 0.000 3.261 607 N HA -0.029 4.711 4.740 -0.000 0.000 0.227 607 N C 0.309 175.887 175.510 0.113 0.000 1.338 607 N CA -0.050 53.090 53.050 0.150 0.000 0.833 607 N CB 0.862 39.460 38.487 0.184 0.000 1.606 607 N HN -0.108 nan 8.380 nan 0.000 0.649 608 E N 1.934 122.178 120.200 0.073 0.000 2.130 608 E HA -0.184 4.166 4.350 -0.000 0.000 0.196 608 E C 0.674 177.284 176.600 0.018 0.000 0.998 608 E CA 1.990 58.416 56.400 0.044 0.000 0.806 608 E CB 0.376 30.104 29.700 0.048 0.000 0.738 608 E HN 0.626 nan 8.360 nan 0.000 0.459 609 E N 0.076 120.292 120.200 0.027 0.000 2.072 609 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 609 E C 1.640 178.242 176.600 0.004 0.000 0.985 609 E CA 1.516 57.925 56.400 0.016 0.000 0.801 609 E CB -0.272 29.444 29.700 0.026 0.000 0.750 609 E HN 0.320 nan 8.360 nan 0.000 0.452 610 D N -1.406 119.008 120.400 0.023 0.000 2.271 610 D HA -0.002 4.638 4.640 -0.000 0.000 0.206 610 D C -0.575 175.666 176.300 -0.099 0.000 0.967 610 D CA 0.279 54.288 54.000 0.014 0.000 0.867 610 D CB 0.424 41.295 40.800 0.119 0.000 0.960 610 D HN 0.139 nan 8.370 nan 0.000 0.509 611 C N 1.470 120.678 119.300 -0.152 0.000 2.789 611 C HA 0.574 5.034 4.460 -0.000 0.000 0.367 611 C C -0.466 174.383 174.990 -0.235 0.000 1.062 611 C CA -0.640 58.159 59.018 -0.364 0.000 1.297 611 C CB -0.521 26.761 27.740 -0.764 0.000 1.794 611 C HN 0.289 nan 8.230 nan 0.000 0.474 612 S N 4.080 119.710 115.700 -0.117 0.000 2.586 612 S HA 0.548 5.018 4.470 -0.000 0.000 0.274 612 S C 0.232 174.909 174.600 0.130 0.000 1.281 612 S CA -0.237 57.962 58.200 -0.003 0.000 1.035 612 S CB 1.577 64.776 63.200 -0.002 0.000 0.962 612 S HN 1.149 nan 8.310 nan 0.000 0.512 613 S N 1.064 116.869 115.700 0.176 0.000 2.563 613 S HA 0.226 4.696 4.470 -0.000 0.000 0.284 613 S C -0.297 174.484 174.600 0.302 0.000 1.331 613 S CA -0.627 57.747 58.200 0.290 0.000 1.047 613 S CB -0.209 63.121 63.200 0.217 0.000 0.859 613 S HN 0.658 nan 8.310 nan 0.000 0.514 614 V N 8.106 128.248 119.914 0.381 0.000 2.328 614 V HA 0.397 4.517 4.120 -0.000 0.000 0.278 614 V C -1.860 174.463 176.094 0.381 0.000 1.021 614 V CA -1.729 60.803 62.300 0.387 0.000 0.838 614 V CB 0.971 33.056 31.823 0.436 0.000 0.999 614 V HN 0.797 nan 8.190 nan 0.000 0.447 615 P HA 0.269 nan 4.420 nan 0.000 0.272 615 P C -2.777 174.147 177.300 -0.628 0.000 1.223 615 P CA -1.795 61.247 63.100 -0.097 0.000 0.784 615 P CB 0.054 31.720 31.700 -0.057 0.000 0.923 616 P HA 0.211 nan 4.420 nan 0.000 0.266 616 P C -0.587 175.727 177.300 -1.644 0.000 1.195 616 P CA 0.656 62.385 63.100 -2.286 0.000 0.768 616 P CB 0.209 30.835 31.700 -1.790 0.000 0.838 617 A N 3.084 124.934 122.820 -1.616 0.000 2.564 617 A HA 0.621 4.941 4.320 -0.000 0.000 0.288 617 A C -0.641 176.713 177.584 -0.384 0.000 1.164 617 A CA -0.844 50.800 52.037 -0.656 0.000 0.712 617 A CB 0.671 19.466 19.000 -0.341 0.000 1.303 617 A HN 0.411 nan 8.150 nan 0.000 0.418 618 I N 0.907 121.402 120.570 -0.126 0.000 2.692 618 I HA 0.192 4.362 4.170 -0.000 0.000 0.284 618 I C 0.893 177.030 176.117 0.033 0.000 1.159 618 I CA 0.366 61.655 61.300 -0.019 0.000 1.423 618 I CB 0.561 38.567 38.000 0.010 0.000 1.380 618 I HN 0.612 nan 8.210 nan 0.000 0.580 619 R N 5.500 126.055 120.500 0.091 0.000 2.275 619 R HA 0.456 4.796 4.340 -0.000 0.000 0.326 619 R C -1.169 175.137 176.300 0.010 0.000 0.973 619 R CA -0.264 55.893 56.100 0.096 0.000 0.854 619 R CB 0.917 31.364 30.300 0.244 0.000 1.156 619 R HN 0.823 nan 8.270 nan 0.000 0.487 620 S N 2.675 118.294 115.700 -0.135 0.000 2.564 620 S HA 0.546 5.016 4.470 -0.000 0.000 0.274 620 S C -1.193 173.209 174.600 -0.330 0.000 1.124 620 S CA -0.786 57.357 58.200 -0.095 0.000 0.869 620 S CB 1.278 64.478 63.200 -0.001 0.000 1.105 620 S HN 0.465 nan 8.310 nan 0.000 0.472 621 Y N 0.000 120.343 120.300 0.071 0.000 2.660 621 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 621 Y CA 0.000 58.133 58.100 0.055 0.000 1.940 621 Y CB 0.000 38.484 38.460 0.040 0.000 1.050 621 Y HN 0.000 nan 8.280 nan 0.000 0.758