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 1qo8_1_D DATA FIRST_RESID 2 DATA SEQUENCE TPDMGSFHAD MGSCQSCHAK PIKVTDSETH ENAQCKSCHG EYAELANDKL DATA SEQUENCE QFDPHNSHLG DINCTSCHKG HEEPKFYCNE CHSFDIKPMP FSDAKKKKSW DATA SEQUENCE DDGWDQDKIQ KAIAAGPSET TQVLVVGAGS AGFNASLAAK KAGANVILVD DATA SEQUENCE KAPFSGGNSM ISAGGMNAVG TKQQTAHGVE DKVEWFIEDA MKGGRQQNDI DATA SEQUENCE KLVTILAEQS ADGVQWLESL GANLDDLKRS GGARVDRTHR PHGGKSSGPE DATA SEQUENCE IIDTLRKAAK EQGIDTRLNS RVVKLVVNDD HSVVGAVVHG KHTGYYMIGA DATA SEQUENCE KSVVLATGGY GMNKEMIAYY RPTMKDMTSS NNITATGDGV LMAKEIGASM DATA SEQUENCE TDIDWVQAHP TVGKDSRILI SETVRGVGAV MVNKDGNRFI SELTTRDKAS DATA SEQUENCE DAILKQPGQF AWIIFDNQLY KKAKMVRGYD HLEMLYKGDT VEQLAKSTGM DATA SEQUENCE KVADLAKTVS DYNGYVASGK DTAFGRADMP LNMTQSPYYA VKVAPGIHHT DATA SEQUENCE MGGVAINTTA SVLDLQSKPI DGLFAAGEVT GGVHGYNRLG GNAIADTVVF DATA SEQUENCE GRIAGDNAAK HALD 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.766 174.700 0.110 0.000 1.109 2 T CA 0.000 62.151 62.100 0.086 0.000 1.349 2 T CB 0.000 68.916 68.868 0.080 0.000 0.612 3 P HA 0.069 nan 4.420 nan 0.000 0.252 3 P C -0.846 176.557 177.300 0.172 0.000 1.084 3 P CA 0.991 64.187 63.100 0.161 0.000 0.762 3 P CB 0.088 31.897 31.700 0.182 0.000 0.657 4 D N 1.231 121.724 120.400 0.154 0.000 2.340 4 D HA 0.224 4.865 4.640 0.000 0.000 0.240 4 D C 0.946 177.198 176.300 -0.080 0.000 1.001 4 D CA -0.704 53.350 54.000 0.091 0.000 0.888 4 D CB 1.319 42.218 40.800 0.165 0.000 1.310 4 D HN 0.254 nan 8.370 nan 0.000 0.474 5 M N 1.344 120.708 119.600 -0.393 0.000 2.149 5 M HA -0.070 4.410 4.480 0.000 0.000 0.261 5 M C 1.541 177.631 176.300 -0.350 0.000 1.064 5 M CA 1.967 56.736 55.300 -0.884 0.000 1.102 5 M CB -0.156 31.832 32.600 -1.020 0.000 1.369 5 M HN 0.512 nan 8.290 nan 0.000 0.408 6 G N -0.601 108.025 108.800 -0.289 0.000 2.408 6 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 6 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 6 G C 1.490 176.457 174.900 0.112 0.000 1.150 6 G CA 1.064 46.094 45.100 -0.117 0.000 0.776 6 G HN 0.627 nan 8.290 nan 0.000 0.542 7 S N 0.065 115.847 115.700 0.137 0.000 2.414 7 S HA 0.016 4.486 4.470 0.000 0.000 0.227 7 S C 2.068 176.761 174.600 0.156 0.000 1.022 7 S CA 0.878 59.165 58.200 0.144 0.000 0.958 7 S CB -0.443 62.839 63.200 0.136 0.000 0.797 7 S HN 0.302 nan 8.310 nan 0.000 0.493 8 F N 2.970 122.940 119.950 0.034 0.000 2.095 8 F HA -0.106 4.421 4.527 -0.000 0.000 0.298 8 F C 2.212 178.026 175.800 0.024 0.000 1.104 8 F CA 1.950 59.987 58.000 0.062 0.000 1.232 8 F CB -0.689 38.390 39.000 0.131 0.000 0.987 8 F HN 0.203 nan 8.300 nan 0.000 0.475 9 H N -0.391 118.804 119.070 0.209 0.000 2.462 9 H HA 0.121 4.677 4.556 0.000 0.000 0.292 9 H C 2.207 177.531 175.328 -0.007 0.000 1.049 9 H CA 1.091 57.194 56.048 0.092 0.000 1.334 9 H CB -0.492 29.319 29.762 0.081 0.000 1.404 9 H HN 0.369 nan 8.280 nan 0.000 0.544 10 A N 0.631 123.527 122.820 0.126 0.000 1.854 10 A HA -0.142 4.178 4.320 0.000 0.000 0.214 10 A C 1.834 179.424 177.584 0.010 0.000 1.192 10 A CA 1.527 53.607 52.037 0.073 0.000 0.611 10 A CB -0.383 18.671 19.000 0.090 0.000 0.832 10 A HN 0.274 nan 8.150 nan 0.000 0.442 11 D N 0.212 120.601 120.400 -0.020 0.000 2.170 11 D HA -0.212 4.428 4.640 0.000 0.000 0.193 11 D C 1.688 177.922 176.300 -0.110 0.000 1.004 11 D CA 1.860 55.819 54.000 -0.069 0.000 0.860 11 D CB -0.389 40.352 40.800 -0.098 0.000 0.931 11 D HN 0.545 nan 8.370 nan 0.000 0.448 12 M N -1.194 118.306 119.600 -0.168 0.000 2.628 12 M HA 0.273 4.753 4.480 0.000 0.000 0.232 12 M C 1.249 177.502 176.300 -0.079 0.000 1.128 12 M CA 0.318 55.524 55.300 -0.156 0.000 1.040 12 M CB 0.841 33.297 32.600 -0.240 0.000 1.608 12 M HN 0.079 nan 8.290 nan 0.000 0.507 13 G N -0.206 108.572 108.800 -0.038 0.000 3.432 13 G HA2 0.336 4.296 3.960 0.000 0.000 0.124 13 G HA3 0.336 4.296 3.960 0.000 0.000 0.124 13 G C -0.333 174.573 174.900 0.010 0.000 1.237 13 G CA 0.450 45.546 45.100 -0.008 0.000 1.347 13 G HN 0.441 nan 8.290 nan 0.000 0.654 14 S N -2.231 113.488 115.700 0.031 0.000 2.636 14 S HA 0.232 4.702 4.470 0.000 0.000 0.266 14 S C 0.511 175.152 174.600 0.067 0.000 1.116 14 S CA 0.335 58.560 58.200 0.043 0.000 0.893 14 S CB 0.454 63.676 63.200 0.037 0.000 1.171 14 S HN 0.977 nan 8.310 nan 0.000 0.482 15 C N 0.528 119.880 119.300 0.086 0.000 2.485 15 C HA 0.200 4.660 4.460 0.000 0.000 0.277 15 C C 2.469 177.534 174.990 0.126 0.000 1.376 15 C CA 0.659 59.762 59.018 0.142 0.000 1.759 15 C CB -1.484 26.366 27.740 0.183 0.000 1.970 15 C HN 0.836 nan 8.230 nan 0.000 0.509 16 Q N 2.082 121.939 119.800 0.096 0.000 2.369 16 Q HA -0.058 4.282 4.340 0.000 0.000 0.206 16 Q C 2.338 178.380 176.000 0.070 0.000 0.963 16 Q CA 1.437 57.299 55.803 0.097 0.000 0.894 16 Q CB -0.461 28.320 28.738 0.072 0.000 0.965 16 Q HN 0.837 nan 8.270 nan 0.000 0.475 17 S N -1.777 113.944 115.700 0.034 0.000 2.440 17 S HA -0.184 4.286 4.470 0.000 0.000 0.240 17 S C 1.782 176.348 174.600 -0.056 0.000 1.014 17 S CA 1.244 59.448 58.200 0.006 0.000 0.980 17 S CB -0.404 62.813 63.200 0.029 0.000 0.775 17 S HN 0.425 nan 8.310 nan 0.000 0.499 18 C N -0.461 118.763 119.300 -0.127 0.000 2.683 18 C HA 0.387 4.847 4.460 0.000 0.000 0.491 18 C C 0.871 175.765 174.990 -0.159 0.000 1.342 18 C CA -0.459 58.402 59.018 -0.262 0.000 2.476 18 C CB -0.464 26.987 27.740 -0.481 0.000 3.150 18 C HN 0.550 nan 8.230 nan 0.000 0.551 19 H N 0.653 119.789 119.070 0.111 0.000 2.488 19 H HA 0.567 5.124 4.556 0.000 0.000 0.347 19 H C 0.469 175.864 175.328 0.112 0.000 1.174 19 H CA 0.327 56.451 56.048 0.126 0.000 1.307 19 H CB 0.574 30.364 29.762 0.047 0.000 1.517 19 H HN 0.387 nan 8.280 nan 0.000 0.554 20 A N 1.553 124.445 122.820 0.120 0.000 2.387 20 A HA 0.036 4.356 4.320 0.000 0.000 0.251 20 A C 1.751 179.334 177.584 -0.001 0.000 1.113 20 A CA 0.112 52.101 52.037 -0.080 0.000 0.794 20 A CB 0.340 19.224 19.000 -0.192 0.000 1.069 20 A HN 0.768 nan 8.150 nan 0.000 0.506 21 K N 0.149 120.530 120.400 -0.032 0.000 1.964 21 K HA -0.013 4.307 4.320 0.000 0.000 0.218 21 K C -1.740 174.852 176.600 -0.013 0.000 1.043 21 K CA 1.298 57.580 56.287 -0.008 0.000 0.966 21 K CB -1.252 31.239 32.500 -0.015 0.000 0.739 21 K HN 0.582 nan 8.250 nan 0.000 0.443 22 P HA 0.049 nan 4.420 nan 0.000 0.265 22 P C -0.470 176.794 177.300 -0.060 0.000 1.222 22 P CA 0.397 63.472 63.100 -0.042 0.000 0.767 22 P CB 0.039 31.714 31.700 -0.042 0.000 0.801 23 I N 3.575 124.096 120.570 -0.081 0.000 2.752 23 I HA -0.017 4.153 4.170 0.000 0.000 0.289 23 I C 1.199 177.219 176.117 -0.162 0.000 1.197 23 I CA 0.756 61.961 61.300 -0.159 0.000 1.432 23 I CB -0.032 37.798 38.000 -0.284 0.000 1.359 23 I HN 0.418 nan 8.210 nan 0.000 0.571 24 K N 5.993 126.295 120.400 -0.164 0.000 2.800 24 K HA 0.231 4.551 4.320 0.000 0.000 0.275 24 K C -1.733 174.789 176.600 -0.129 0.000 1.294 24 K CA -0.451 55.755 56.287 -0.133 0.000 1.014 24 K CB 0.845 33.288 32.500 -0.095 0.000 1.380 24 K HN 0.357 nan 8.250 nan 0.000 0.543 25 V N 3.808 123.597 119.914 -0.208 0.000 2.421 25 V HA 0.038 4.158 4.120 0.000 0.000 0.271 25 V C 0.999 176.995 176.094 -0.163 0.000 1.031 25 V CA 0.108 62.264 62.300 -0.239 0.000 1.032 25 V CB 0.178 31.663 31.823 -0.562 0.000 1.009 25 V HN 0.800 nan 8.190 nan 0.000 0.477 26 T N 1.069 115.590 114.554 -0.055 0.000 2.855 26 T HA 0.021 4.371 4.350 0.000 0.000 0.314 26 T C 0.927 175.662 174.700 0.058 0.000 1.077 26 T CA -0.364 61.731 62.100 -0.008 0.000 1.095 26 T CB 0.686 69.555 68.868 0.002 0.000 0.987 26 T HN 0.606 nan 8.240 nan 0.000 0.546 27 D N 1.116 121.541 120.400 0.041 0.000 2.144 27 D HA -0.070 4.570 4.640 0.000 0.000 0.199 27 D C 2.253 178.556 176.300 0.005 0.000 0.984 27 D CA 1.324 55.328 54.000 0.006 0.000 0.834 27 D CB -0.372 40.378 40.800 -0.084 0.000 0.955 27 D HN 0.623 nan 8.370 nan 0.000 0.465 28 S N 0.009 115.722 115.700 0.021 0.000 2.515 28 S HA -0.082 4.388 4.470 0.000 0.000 0.231 28 S C 0.451 175.086 174.600 0.058 0.000 0.987 28 S CA 0.205 58.425 58.200 0.035 0.000 0.936 28 S CB -0.028 63.200 63.200 0.046 0.000 0.766 28 S HN 0.309 nan 8.310 nan 0.000 0.528 29 E N -0.042 120.200 120.200 0.071 0.000 2.539 29 E HA -0.211 4.139 4.350 0.000 0.000 0.253 29 E C 0.690 177.328 176.600 0.063 0.000 1.145 29 E CA 0.608 57.048 56.400 0.067 0.000 0.738 29 E CB -2.109 27.641 29.700 0.083 0.000 1.308 29 E HN 0.421 nan 8.360 nan 0.000 0.409 30 T N -0.898 113.698 114.554 0.070 0.000 2.570 30 T HA -0.288 4.062 4.350 0.000 0.000 0.266 30 T C 1.466 176.209 174.700 0.072 0.000 1.071 30 T CA 1.858 64.000 62.100 0.071 0.000 1.172 30 T CB -0.386 68.528 68.868 0.078 0.000 0.864 30 T HN 0.480 nan 8.240 nan 0.000 0.421 31 H N 1.203 120.278 119.070 0.008 0.000 2.319 31 H HA -0.093 4.463 4.556 0.000 0.000 0.297 31 H C 2.263 177.582 175.328 -0.015 0.000 1.097 31 H CA 2.041 58.090 56.048 0.002 0.000 1.285 31 H CB -0.192 29.576 29.762 0.010 0.000 1.368 31 H HN 0.336 nan 8.280 nan 0.000 0.495 32 E N -0.086 120.109 120.200 -0.009 0.000 2.077 32 E HA -0.120 4.230 4.350 0.000 0.000 0.193 32 E C 2.130 178.652 176.600 -0.130 0.000 0.989 32 E CA 1.037 57.372 56.400 -0.108 0.000 0.800 32 E CB -0.126 29.537 29.700 -0.063 0.000 0.746 32 E HN 0.503 nan 8.360 nan 0.000 0.452 33 N N 0.140 118.801 118.700 -0.065 0.000 2.166 33 N HA -0.115 4.625 4.740 0.000 0.000 0.186 33 N C 1.665 177.124 175.510 -0.085 0.000 1.019 33 N CA 1.240 54.259 53.050 -0.052 0.000 0.856 33 N CB -0.100 38.390 38.487 0.005 0.000 0.993 33 N HN 0.163 nan 8.380 nan 0.000 0.426 34 A N 1.457 124.209 122.820 -0.113 0.000 1.930 34 A HA -0.147 4.173 4.320 0.000 0.000 0.217 34 A C 2.146 179.638 177.584 -0.154 0.000 1.175 34 A CA 1.009 52.975 52.037 -0.119 0.000 0.627 34 A CB -0.285 18.647 19.000 -0.114 0.000 0.815 34 A HN 0.137 nan 8.150 nan 0.000 0.443 35 Q N 0.335 119.995 119.800 -0.233 0.000 2.029 35 Q HA -0.252 4.088 4.340 0.000 0.000 0.209 35 Q C 2.478 178.418 176.000 -0.100 0.000 0.999 35 Q CA 2.094 57.782 55.803 -0.192 0.000 0.857 35 Q CB -1.730 26.869 28.738 -0.232 0.000 0.926 35 Q HN 0.824 nan 8.270 nan 0.000 0.415 36 C N 1.032 120.283 119.300 -0.083 0.000 2.398 36 C HA -0.165 4.295 4.460 0.000 0.000 0.276 36 C C 2.513 177.509 174.990 0.010 0.000 1.222 36 C CA 0.859 59.882 59.018 0.007 0.000 1.746 36 C CB -1.115 26.591 27.740 -0.055 0.000 2.039 36 C HN 0.490 nan 8.230 nan 0.000 0.470 37 K N 1.407 121.769 120.400 -0.063 0.000 2.009 37 K HA -0.157 4.163 4.320 0.000 0.000 0.210 37 K C 2.429 178.997 176.600 -0.054 0.000 1.049 37 K CA 1.856 58.097 56.287 -0.076 0.000 0.929 37 K CB -0.510 31.939 32.500 -0.086 0.000 0.714 37 K HN 0.405 nan 8.250 nan 0.000 0.440 38 S N 0.517 116.180 115.700 -0.061 0.000 2.393 38 S HA -0.237 4.233 4.470 0.000 0.000 0.234 38 S C 2.074 176.633 174.600 -0.069 0.000 1.064 38 S CA 1.671 59.834 58.200 -0.061 0.000 1.088 38 S CB -0.310 62.849 63.200 -0.070 0.000 0.939 38 S HN 0.422 nan 8.310 nan 0.000 0.448 39 C N -0.740 118.509 119.300 -0.086 0.000 2.674 39 C HA 0.230 4.690 4.460 0.000 0.000 0.276 39 C C 1.773 176.598 174.990 -0.275 0.000 1.300 39 C CA -0.360 58.552 59.018 -0.177 0.000 1.732 39 C CB -0.900 26.718 27.740 -0.203 0.000 2.076 39 C HN 0.634 nan 8.230 nan 0.000 0.548 40 H N 0.148 119.174 119.070 -0.073 0.000 2.755 40 H HA 0.311 4.867 4.556 -0.000 0.000 0.273 40 H C 1.406 176.664 175.328 -0.117 0.000 1.055 40 H CA 1.000 56.992 56.048 -0.094 0.000 1.191 40 H CB 0.510 30.197 29.762 -0.124 0.000 1.536 40 H HN 0.516 nan 8.280 nan 0.000 0.529 41 G N 1.743 110.535 108.800 -0.014 0.000 2.796 41 G HA2 -0.211 3.749 3.960 0.000 0.000 0.571 41 G HA3 -0.211 3.749 3.960 0.000 0.000 0.571 41 G C -0.170 174.671 174.900 -0.098 0.000 1.370 41 G CA -0.648 44.423 45.100 -0.048 0.000 0.856 41 G HN 0.204 nan 8.290 nan 0.000 0.538 42 E N -0.866 119.283 120.200 -0.085 0.000 2.435 42 E HA 0.205 4.555 4.350 0.000 0.000 0.254 42 E C 1.280 177.795 176.600 -0.142 0.000 1.289 42 E CA -0.031 56.303 56.400 -0.110 0.000 0.983 42 E CB 0.233 29.929 29.700 -0.007 0.000 1.010 42 E HN 0.456 nan 8.360 nan 0.000 0.509 43 Y N 0.510 120.810 120.300 -0.000 0.000 2.114 43 Y HA -0.275 4.275 4.550 0.000 0.000 0.282 43 Y C 2.397 178.308 175.900 0.019 0.000 1.165 43 Y CA 1.905 60.016 58.100 0.018 0.000 1.148 43 Y CB -0.882 37.605 38.460 0.044 0.000 0.972 43 Y HN 0.624 nan 8.280 nan 0.000 0.504 44 A N 0.079 122.995 122.820 0.161 0.000 1.883 44 A HA -0.318 4.002 4.320 0.000 0.000 0.217 44 A C 2.142 179.760 177.584 0.057 0.000 1.186 44 A CA 2.024 54.118 52.037 0.095 0.000 0.624 44 A CB -0.973 18.065 19.000 0.063 0.000 0.822 44 A HN 0.506 nan 8.150 nan 0.000 0.444 45 E N -0.026 120.191 120.200 0.028 0.000 2.086 45 E HA -0.231 4.119 4.350 0.000 0.000 0.205 45 E C 1.669 178.269 176.600 0.000 0.000 1.027 45 E CA 2.019 58.421 56.400 0.003 0.000 0.830 45 E CB -0.412 29.277 29.700 -0.018 0.000 0.751 45 E HN 0.585 nan 8.360 nan 0.000 0.456 46 L N 0.357 121.569 121.223 -0.019 0.000 2.341 46 L HA 0.203 4.543 4.340 0.000 0.000 0.214 46 L C 1.036 177.957 176.870 0.086 0.000 1.115 46 L CA 0.116 54.928 54.840 -0.047 0.000 0.820 46 L CB -0.394 41.486 42.059 -0.299 0.000 0.944 46 L HN 0.133 nan 8.230 nan 0.000 0.452 47 A N 0.839 123.743 122.820 0.141 0.000 2.584 47 A HA -0.072 4.248 4.320 0.000 0.000 0.239 47 A C 0.677 178.321 177.584 0.100 0.000 1.043 47 A CA 0.417 52.545 52.037 0.152 0.000 0.756 47 A CB 0.003 19.067 19.000 0.106 0.000 0.963 47 A HN 0.331 nan 8.150 nan 0.000 0.511 48 N N 0.505 119.262 118.700 0.095 0.000 1.784 48 N HA 0.142 4.882 4.740 0.000 0.000 0.206 48 N C 0.645 176.165 175.510 0.017 0.000 1.201 48 N CA 1.072 54.152 53.050 0.050 0.000 1.029 48 N CB 0.507 39.026 38.487 0.054 0.000 1.344 48 N HN 0.834 nan 8.380 nan 0.000 0.412 49 D N -1.966 118.428 120.400 -0.010 0.000 4.400 49 D HA -0.117 4.523 4.640 0.000 0.000 0.125 49 D C 0.453 176.720 176.300 -0.054 0.000 0.397 49 D CA 0.442 54.423 54.000 -0.032 0.000 0.588 49 D CB -1.081 39.706 40.800 -0.022 0.000 1.635 49 D HN 0.406 nan 8.370 nan 0.000 0.088 50 K N 0.276 120.649 120.400 -0.044 0.000 2.097 50 K HA 0.074 4.394 4.320 0.000 0.000 0.205 50 K C 0.814 177.360 176.600 -0.089 0.000 1.050 50 K CA 0.399 56.651 56.287 -0.058 0.000 0.938 50 K CB 0.070 32.546 32.500 -0.040 0.000 0.718 50 K HN 0.074 nan 8.250 nan 0.000 0.442 51 L N 2.403 123.577 121.223 -0.083 0.000 2.540 51 L HA -0.077 4.263 4.340 0.000 0.000 0.276 51 L C 1.739 178.475 176.870 -0.224 0.000 1.212 51 L CA 0.703 55.468 54.840 -0.124 0.000 0.893 51 L CB 0.529 42.545 42.059 -0.071 0.000 1.138 51 L HN 0.162 nan 8.230 nan 0.000 0.491 52 Q N 2.774 122.353 119.800 -0.368 0.000 2.002 52 Q HA -0.206 4.134 4.340 0.000 0.000 0.204 52 Q C 1.120 176.607 176.000 -0.855 0.000 0.988 52 Q CA 2.318 57.705 55.803 -0.694 0.000 0.843 52 Q CB 0.035 28.156 28.738 -1.029 0.000 0.908 52 Q HN 0.653 nan 8.270 nan 0.000 0.420 53 F N -0.465 119.329 119.950 -0.260 0.000 2.298 53 F HA 0.192 4.719 4.527 0.000 0.000 0.282 53 F C 0.181 175.874 175.800 -0.179 0.000 1.045 53 F CA 0.450 58.237 58.000 -0.354 0.000 1.280 53 F CB 0.226 38.808 39.000 -0.697 0.000 1.114 53 F HN 0.018 nan 8.300 nan 0.000 0.546 54 D N -0.122 120.293 120.400 0.025 0.000 4.260 54 D HA -0.090 4.550 4.640 0.000 0.000 0.245 54 D C -1.846 174.442 176.300 -0.020 0.000 1.060 54 D CA 0.133 54.129 54.000 -0.006 0.000 1.146 54 D CB -0.276 40.518 40.800 -0.011 0.000 0.837 54 D HN 0.126 nan 8.370 nan 0.000 0.390 55 P HA -0.176 nan 4.420 nan 0.000 0.218 55 P C 0.861 177.987 177.300 -0.290 0.000 1.146 55 P CA 1.512 64.509 63.100 -0.172 0.000 0.813 55 P CB -0.087 31.483 31.700 -0.216 0.000 0.778 56 H N -2.286 116.868 119.070 0.139 0.000 2.551 56 H HA 0.219 4.775 4.556 0.000 0.000 0.271 56 H C 0.362 175.722 175.328 0.052 0.000 0.984 56 H CA -0.153 56.031 56.048 0.227 0.000 1.164 56 H CB -0.008 29.955 29.762 0.335 0.000 1.437 56 H HN 0.050 nan 8.280 nan 0.000 0.550 57 N N 1.046 119.754 118.700 0.014 0.000 2.710 57 N HA 0.070 4.810 4.740 0.000 0.000 0.244 57 N C -1.334 174.131 175.510 -0.075 0.000 1.321 57 N CA -0.282 52.751 53.050 -0.029 0.000 0.758 57 N CB 0.786 39.293 38.487 0.034 0.000 1.284 57 N HN 0.214 nan 8.380 nan 0.000 0.530 58 S N 0.628 116.234 115.700 -0.157 0.000 2.667 58 S HA 0.320 4.790 4.470 0.000 0.000 0.292 58 S C 1.193 175.704 174.600 -0.148 0.000 1.126 58 S CA -0.476 57.621 58.200 -0.172 0.000 0.881 58 S CB 0.803 63.827 63.200 -0.294 0.000 1.132 58 S HN 0.526 nan 8.310 nan 0.000 0.492 59 H N 0.790 119.848 119.070 -0.021 0.000 2.489 59 H HA 0.120 4.676 4.556 0.000 0.000 0.293 59 H C 1.422 176.714 175.328 -0.059 0.000 1.066 59 H CA 1.655 57.695 56.048 -0.014 0.000 1.305 59 H CB -0.696 29.090 29.762 0.040 0.000 1.386 59 H HN 0.476 nan 8.280 nan 0.000 0.551 60 L N 0.007 120.989 121.223 -0.402 0.000 2.261 60 L HA -0.056 4.284 4.340 0.000 0.000 0.216 60 L C 1.700 178.405 176.870 -0.274 0.000 1.114 60 L CA 0.771 55.407 54.840 -0.340 0.000 0.777 60 L CB -1.037 40.662 42.059 -0.600 0.000 0.910 60 L HN 0.806 nan 8.230 nan 0.000 0.440 61 G N 0.281 108.934 108.800 -0.245 0.000 2.593 61 G HA2 -0.334 3.626 3.960 0.000 0.000 0.237 61 G HA3 -0.334 3.626 3.960 0.000 0.000 0.237 61 G C -0.386 174.333 174.900 -0.301 0.000 1.312 61 G CA 0.049 45.026 45.100 -0.205 0.000 0.896 61 G HN 0.293 nan 8.290 nan 0.000 0.574 62 D N 1.257 121.559 120.400 -0.163 0.000 2.483 62 D HA 0.463 5.103 4.640 0.000 0.000 0.220 62 D C 1.129 177.431 176.300 0.004 0.000 1.173 62 D CA 0.166 54.123 54.000 -0.072 0.000 0.964 62 D CB -0.762 40.079 40.800 0.068 0.000 1.046 62 D HN 0.739 nan 8.370 nan 0.000 0.517 63 I N -0.676 119.859 120.570 -0.058 0.000 3.474 63 I HA 0.528 4.698 4.170 0.000 0.000 0.294 63 I C 0.290 176.510 176.117 0.172 0.000 1.185 63 I CA -1.227 60.082 61.300 0.016 0.000 1.003 63 I CB 0.677 38.534 38.000 -0.238 0.000 1.327 63 I HN -0.145 nan 8.210 nan 0.000 0.541 64 N N 0.963 119.758 118.700 0.158 0.000 2.492 64 N HA 0.096 4.836 4.740 0.000 0.000 0.262 64 N C 0.829 176.449 175.510 0.184 0.000 1.202 64 N CA -0.314 52.829 53.050 0.156 0.000 0.926 64 N CB 0.916 39.481 38.487 0.129 0.000 1.078 64 N HN 0.730 nan 8.380 nan 0.000 0.454 65 C N -0.037 119.363 119.300 0.167 0.000 2.413 65 C HA -0.150 4.310 4.460 0.000 0.000 0.277 65 C C 2.430 177.537 174.990 0.195 0.000 1.265 65 C CA 1.243 60.379 59.018 0.197 0.000 1.752 65 C CB -1.536 26.265 27.740 0.102 0.000 1.998 65 C HN 0.849 nan 8.230 nan 0.000 0.489 66 T N -0.688 113.949 114.554 0.139 0.000 3.163 66 T HA -0.049 4.301 4.350 0.000 0.000 0.260 66 T C 1.476 176.260 174.700 0.141 0.000 1.156 66 T CA 1.317 63.497 62.100 0.134 0.000 1.072 66 T CB -0.497 68.429 68.868 0.096 0.000 0.937 66 T HN 0.523 nan 8.240 nan 0.000 0.528 67 S N 0.643 116.425 115.700 0.138 0.000 2.374 67 S HA -0.135 4.335 4.470 0.000 0.000 0.227 67 S C 2.089 176.788 174.600 0.165 0.000 1.037 67 S CA 1.508 59.783 58.200 0.124 0.000 1.024 67 S CB -0.580 62.677 63.200 0.095 0.000 0.861 67 S HN 0.805 nan 8.310 nan 0.000 0.456 68 C N -0.766 118.608 119.300 0.124 0.000 2.341 68 C HA 0.275 4.735 4.460 0.000 0.000 0.372 68 C C 0.867 175.891 174.990 0.057 0.000 1.430 68 C CA -0.671 58.399 59.018 0.087 0.000 2.316 68 C CB -0.796 26.927 27.740 -0.028 0.000 2.416 68 C HN 0.516 nan 8.230 nan 0.000 0.583 69 H N 2.686 121.847 119.070 0.152 0.000 2.767 69 H HA 0.286 4.842 4.556 -0.000 0.000 0.316 69 H C -0.222 175.146 175.328 0.067 0.000 1.059 69 H CA 0.640 56.757 56.048 0.115 0.000 1.461 69 H CB 0.520 30.331 29.762 0.081 0.000 1.475 69 H HN 0.267 nan 8.280 nan 0.000 0.531 70 K N 1.734 122.235 120.400 0.168 0.000 2.123 70 K HA 0.194 4.514 4.320 0.000 0.000 0.259 70 K C 1.432 177.991 176.600 -0.069 0.000 0.960 70 K CA -0.522 55.810 56.287 0.074 0.000 0.872 70 K CB 1.704 34.266 32.500 0.102 0.000 1.079 70 K HN 0.775 nan 8.250 nan 0.000 0.440 71 G N 1.417 110.127 108.800 -0.149 0.000 2.476 71 G HA2 -0.216 3.744 3.960 0.000 0.000 0.218 71 G HA3 -0.216 3.744 3.960 0.000 0.000 0.218 71 G C 0.582 175.053 174.900 -0.715 0.000 1.164 71 G CA 1.005 45.820 45.100 -0.475 0.000 0.768 71 G HN 0.654 nan 8.290 nan 0.000 0.560 72 H N -0.406 118.693 119.070 0.048 0.000 3.124 72 H HA 0.236 4.792 4.556 0.000 0.000 0.250 72 H C -0.095 175.279 175.328 0.076 0.000 1.184 72 H CA 0.340 56.422 56.048 0.058 0.000 1.013 72 H CB 0.487 30.291 29.762 0.071 0.000 1.891 72 H HN 0.693 nan 8.280 nan 0.000 0.687 73 E N -0.122 120.156 120.200 0.131 0.000 2.447 73 E HA 0.217 4.567 4.350 0.000 0.000 0.279 73 E C -0.656 176.019 176.600 0.126 0.000 1.053 73 E CA -0.993 55.488 56.400 0.135 0.000 0.840 73 E CB 1.732 31.517 29.700 0.142 0.000 1.409 73 E HN 0.049 nan 8.360 nan 0.000 0.461 74 E N 1.901 122.175 120.200 0.124 0.000 2.608 74 E HA -0.002 4.348 4.350 0.000 0.000 0.259 74 E C -1.725 174.955 176.600 0.134 0.000 0.951 74 E CA -1.033 55.442 56.400 0.125 0.000 0.945 74 E CB 0.328 30.090 29.700 0.104 0.000 0.916 74 E HN 0.225 nan 8.360 nan 0.000 0.477 75 P HA 0.082 nan 4.420 nan 0.000 0.272 75 P C -1.134 176.254 177.300 0.146 0.000 1.230 75 P CA 0.050 63.246 63.100 0.161 0.000 0.788 75 P CB 0.756 32.567 31.700 0.184 0.000 0.949 76 K N 1.035 121.530 120.400 0.158 0.000 2.292 76 K HA 0.351 4.671 4.320 0.000 0.000 0.257 76 K C -0.951 175.787 176.600 0.230 0.000 0.940 76 K CA -0.672 55.720 56.287 0.175 0.000 0.811 76 K CB 1.145 33.764 32.500 0.198 0.000 1.120 76 K HN 0.333 nan 8.250 nan 0.000 0.428 77 F N 4.269 124.251 119.950 0.052 0.000 2.351 77 F HA 0.138 4.665 4.527 -0.000 0.000 0.362 77 F C 0.571 176.424 175.800 0.087 0.000 1.131 77 F CA -0.705 57.329 58.000 0.057 0.000 1.187 77 F CB -0.125 38.901 39.000 0.042 0.000 1.434 77 F HN 0.640 nan 8.300 nan 0.000 0.553 78 Y N 3.145 123.353 120.300 -0.154 0.000 2.298 78 Y HA -0.315 4.235 4.550 0.000 0.000 0.287 78 Y C 2.345 178.091 175.900 -0.256 0.000 1.164 78 Y CA 1.896 59.925 58.100 -0.118 0.000 1.229 78 Y CB -0.213 38.269 38.460 0.037 0.000 0.977 78 Y HN 0.630 nan 8.280 nan 0.000 0.538 79 C N -0.318 118.695 119.300 -0.477 0.000 2.403 79 C HA -0.261 4.199 4.460 0.000 0.000 0.277 79 C C 2.043 176.831 174.990 -0.336 0.000 1.248 79 C CA 1.561 60.325 59.018 -0.425 0.000 1.762 79 C CB -1.568 25.739 27.740 -0.721 0.000 2.014 79 C HN 0.564 nan 8.230 nan 0.000 0.486 80 N N 0.353 118.838 118.700 -0.358 0.000 2.370 80 N HA -0.029 4.711 4.740 0.000 0.000 0.198 80 N C 1.341 176.724 175.510 -0.212 0.000 1.156 80 N CA -0.191 52.746 53.050 -0.188 0.000 0.839 80 N CB 0.002 38.501 38.487 0.021 0.000 0.989 80 N HN 0.553 nan 8.380 nan 0.000 0.468 81 E N 0.125 120.142 120.200 -0.305 0.000 2.110 81 E HA -0.145 4.205 4.350 0.000 0.000 0.193 81 E C 1.532 177.982 176.600 -0.250 0.000 0.988 81 E CA 1.091 57.295 56.400 -0.327 0.000 0.804 81 E CB 0.061 29.448 29.700 -0.523 0.000 0.745 81 E HN 0.500 nan 8.360 nan 0.000 0.458 82 C N -0.826 118.309 119.300 -0.274 0.000 2.628 82 C HA 0.207 4.667 4.460 0.000 0.000 0.393 82 C C 1.421 176.140 174.990 -0.453 0.000 1.328 82 C CA -0.559 58.258 59.018 -0.334 0.000 2.079 82 C CB -0.370 27.149 27.740 -0.368 0.000 2.663 82 C HN 0.320 nan 8.230 nan 0.000 0.557 83 H N 0.690 119.517 119.070 -0.405 0.000 2.509 83 H HA 0.242 4.798 4.556 0.000 0.000 0.360 83 H C 0.101 175.148 175.328 -0.468 0.000 1.398 83 H CA 0.623 56.288 56.048 -0.639 0.000 1.429 83 H CB 0.755 29.599 29.762 -1.530 0.000 1.611 83 H HN 0.177 nan 8.280 nan 0.000 0.606 84 S N 1.415 116.942 115.700 -0.288 0.000 2.272 84 S HA 0.208 4.678 4.470 0.000 0.000 0.207 84 S C -1.057 173.543 174.600 -0.000 0.000 1.336 84 S CA -0.618 57.515 58.200 -0.112 0.000 1.259 84 S CB -0.961 62.212 63.200 -0.045 0.000 1.130 84 S HN 0.251 nan 8.310 nan 0.000 0.444 85 F N 2.365 122.307 119.950 -0.014 0.000 2.541 85 F HA 0.243 4.770 4.527 -0.000 0.000 0.378 85 F C 0.907 176.743 175.800 0.059 0.000 1.068 85 F CA -1.401 56.544 58.000 -0.092 0.000 1.199 85 F CB 0.040 38.892 39.000 -0.248 0.000 1.091 85 F HN 0.307 nan 8.300 nan 0.000 0.555 86 D N 3.785 124.338 120.400 0.253 0.000 2.342 86 D HA 0.286 4.927 4.640 0.000 0.000 0.260 86 D C -0.780 175.590 176.300 0.117 0.000 1.278 86 D CA 0.227 54.319 54.000 0.153 0.000 0.910 86 D CB 0.135 41.010 40.800 0.125 0.000 1.079 86 D HN 0.331 nan 8.370 nan 0.000 0.496 87 I N 2.541 123.128 120.570 0.029 0.000 2.785 87 I HA 0.345 4.515 4.170 0.000 0.000 0.302 87 I C -0.576 175.487 176.117 -0.091 0.000 1.069 87 I CA -1.010 60.232 61.300 -0.097 0.000 1.045 87 I CB 1.741 39.511 38.000 -0.384 0.000 1.236 87 I HN 0.310 nan 8.210 nan 0.000 0.429 88 K N 5.693 126.030 120.400 -0.105 0.000 2.118 88 K HA 0.674 4.994 4.320 0.000 0.000 0.267 88 K C -2.565 173.974 176.600 -0.102 0.000 0.991 88 K CA -1.495 54.746 56.287 -0.077 0.000 0.916 88 K CB 0.145 32.610 32.500 -0.057 0.000 1.041 88 K HN 0.196 nan 8.250 nan 0.000 0.455 89 P HA -0.159 nan 4.420 nan 0.000 0.259 89 P C -0.482 176.780 177.300 -0.065 0.000 1.155 89 P CA 0.776 63.846 63.100 -0.051 0.000 0.759 89 P CB 0.255 31.939 31.700 -0.026 0.000 0.753 90 M N 4.929 124.500 119.600 -0.048 0.000 2.240 90 M HA 0.112 4.592 4.480 0.000 0.000 0.317 90 M C -1.647 174.637 176.300 -0.027 0.000 1.087 90 M CA -1.284 54.009 55.300 -0.011 0.000 1.176 90 M CB -0.644 31.991 32.600 0.059 0.000 1.439 90 M HN 0.234 nan 8.290 nan 0.000 0.452 91 P HA -0.097 nan 4.420 nan 0.000 0.269 91 P C -0.476 176.728 177.300 -0.160 0.000 1.200 91 P CA 0.217 63.114 63.100 -0.339 0.000 0.779 91 P CB -0.012 31.383 31.700 -0.509 0.000 0.841 92 F N -1.151 118.799 119.950 -0.000 0.000 3.048 92 F HA -0.214 4.313 4.527 0.000 0.000 0.269 92 F C 1.168 176.997 175.800 0.050 0.000 0.960 92 F CA 1.128 59.142 58.000 0.023 0.000 0.909 92 F CB -3.027 35.984 39.000 0.018 0.000 0.837 92 F HN 0.297 nan 8.300 nan 0.000 0.768 93 S N -1.149 114.629 115.700 0.131 0.000 2.634 93 S HA 0.059 4.529 4.470 0.000 0.000 0.221 93 S C 1.270 175.930 174.600 0.099 0.000 0.952 93 S CA 0.244 58.512 58.200 0.112 0.000 0.930 93 S CB -0.023 63.217 63.200 0.067 0.000 0.780 93 S HN 0.587 nan 8.310 nan 0.000 0.498 94 D N 1.064 121.533 120.400 0.115 0.000 2.379 94 D HA 0.277 4.917 4.640 0.000 0.000 0.208 94 D C 0.794 177.166 176.300 0.120 0.000 1.065 94 D CA -0.082 53.980 54.000 0.103 0.000 0.848 94 D CB -0.199 40.658 40.800 0.094 0.000 0.949 94 D HN 0.428 nan 8.370 nan 0.000 0.509 95 A N 1.060 123.969 122.820 0.149 0.000 2.429 95 A HA 0.135 4.455 4.320 0.000 0.000 0.242 95 A C 0.531 178.184 177.584 0.114 0.000 1.088 95 A CA -0.307 51.813 52.037 0.139 0.000 0.784 95 A CB 0.200 19.288 19.000 0.147 0.000 1.038 95 A HN 0.202 nan 8.150 nan 0.000 0.501 96 K N 0.623 121.089 120.400 0.109 0.000 2.436 96 K HA 0.067 4.387 4.320 0.000 0.000 0.275 96 K C -0.009 176.648 176.600 0.094 0.000 0.999 96 K CA 0.017 56.361 56.287 0.095 0.000 0.980 96 K CB 0.341 32.898 32.500 0.094 0.000 0.919 96 K HN 0.686 nan 8.250 nan 0.000 0.484 97 K N 4.153 124.601 120.400 0.080 0.000 2.201 97 K HA 0.252 4.572 4.320 0.000 0.000 0.278 97 K C -0.738 175.906 176.600 0.073 0.000 1.027 97 K CA -0.677 55.655 56.287 0.076 0.000 0.909 97 K CB 1.244 33.781 32.500 0.062 0.000 1.062 97 K HN 0.349 nan 8.250 nan 0.000 0.465 98 K N 2.624 123.072 120.400 0.081 0.000 2.267 98 K HA 0.335 4.655 4.320 0.000 0.000 0.246 98 K C -0.285 176.355 176.600 0.066 0.000 0.954 98 K CA -1.111 55.224 56.287 0.080 0.000 0.824 98 K CB 1.561 34.123 32.500 0.103 0.000 1.167 98 K HN 0.424 nan 8.250 nan 0.000 0.431 99 K N 0.929 121.361 120.400 0.054 0.000 2.219 99 K HA 0.071 4.391 4.320 0.000 0.000 0.258 99 K C 0.553 177.174 176.600 0.034 0.000 1.008 99 K CA -0.127 56.177 56.287 0.029 0.000 0.928 99 K CB 0.721 33.230 32.500 0.015 0.000 0.983 99 K HN 0.646 nan 8.250 nan 0.000 0.484 100 S N 1.875 117.565 115.700 -0.015 0.000 2.558 100 S HA -0.061 4.409 4.470 0.000 0.000 0.287 100 S C 1.637 176.216 174.600 -0.034 0.000 1.321 100 S CA -0.352 57.816 58.200 -0.054 0.000 1.048 100 S CB 0.132 63.214 63.200 -0.197 0.000 0.844 100 S HN 0.705 nan 8.310 nan 0.000 0.512 101 W N 3.351 124.618 121.300 -0.054 0.000 2.363 101 W HA -0.021 4.639 4.660 0.000 0.000 0.296 101 W C 0.371 176.831 176.519 -0.097 0.000 1.212 101 W CA 0.795 58.093 57.345 -0.080 0.000 1.260 101 W CB -0.899 28.460 29.460 -0.169 0.000 1.131 101 W HN 0.595 nan 8.180 nan 0.000 0.530 102 D N 2.990 122.716 120.400 -1.123 0.000 2.483 102 D HA 0.003 4.643 4.640 0.000 0.000 0.220 102 D C 0.057 176.035 176.300 -0.537 0.000 1.173 102 D CA 0.027 53.287 54.000 -1.233 0.000 0.964 102 D CB 0.052 39.695 40.800 -1.929 0.000 1.046 102 D HN 0.156 nan 8.370 nan 0.000 0.517 103 D N 2.161 122.428 120.400 -0.222 0.000 2.342 103 D HA 0.302 4.942 4.640 0.000 0.000 0.221 103 D C 1.159 177.372 176.300 -0.146 0.000 1.101 103 D CA -0.109 53.815 54.000 -0.127 0.000 0.837 103 D CB 0.193 40.996 40.800 0.005 0.000 0.938 103 D HN 0.470 nan 8.370 nan 0.000 0.508 104 G N 0.034 108.669 108.800 -0.275 0.000 2.341 104 G HA2 -0.015 3.945 3.960 0.000 0.000 0.196 104 G HA3 -0.015 3.945 3.960 0.000 0.000 0.196 104 G C -1.795 172.879 174.900 -0.376 0.000 1.231 104 G CA -0.632 44.210 45.100 -0.430 0.000 1.155 104 G HN 0.112 nan 8.290 nan 0.000 0.529 105 W N 1.117 122.456 121.300 0.066 0.000 2.413 105 W HA 0.596 5.256 4.660 -0.000 0.000 0.308 105 W C -0.466 176.080 176.519 0.044 0.000 0.997 105 W CA -1.457 55.946 57.345 0.098 0.000 1.447 105 W CB 0.935 30.428 29.460 0.055 0.000 1.263 105 W HN 0.482 nan 8.180 nan 0.000 0.416 106 D N 3.939 124.453 120.400 0.190 0.000 2.346 106 D HA -0.087 4.553 4.640 0.000 0.000 0.267 106 D C 1.447 177.682 176.300 -0.109 0.000 1.320 106 D CA 0.475 54.459 54.000 -0.027 0.000 0.951 106 D CB 0.805 41.481 40.800 -0.206 0.000 1.079 106 D HN 0.729 nan 8.370 nan 0.000 0.509 107 Q N 2.698 122.479 119.800 -0.032 0.000 2.167 107 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 107 Q C 1.211 177.151 176.000 -0.101 0.000 0.970 107 Q CA 1.070 56.843 55.803 -0.050 0.000 0.855 107 Q CB 0.027 28.743 28.738 -0.036 0.000 0.911 107 Q HN 0.326 nan 8.270 nan 0.000 0.438 108 D N 1.136 121.466 120.400 -0.117 0.000 2.149 108 D HA -0.132 4.508 4.640 0.000 0.000 0.201 108 D C 1.479 177.673 176.300 -0.178 0.000 0.972 108 D CA 1.157 55.087 54.000 -0.118 0.000 0.835 108 D CB 0.065 40.813 40.800 -0.087 0.000 0.966 108 D HN 0.325 nan 8.370 nan 0.000 0.476 109 K N 0.007 120.213 120.400 -0.324 0.000 2.155 109 K HA 0.018 4.338 4.320 0.000 0.000 0.203 109 K C 2.354 178.708 176.600 -0.410 0.000 1.052 109 K CA 0.570 56.578 56.287 -0.465 0.000 0.948 109 K CB 0.181 32.154 32.500 -0.879 0.000 0.728 109 K HN 0.252 nan 8.250 nan 0.000 0.448 110 I N 1.433 121.784 120.570 -0.365 0.000 2.127 110 I HA -0.357 3.813 4.170 0.000 0.000 0.241 110 I C 2.431 178.524 176.117 -0.041 0.000 1.075 110 I CA 1.572 62.825 61.300 -0.078 0.000 1.334 110 I CB -0.443 37.557 38.000 -0.001 0.000 1.040 110 I HN 0.281 nan 8.210 nan 0.000 0.405 111 Q N 0.670 120.431 119.800 -0.065 0.000 2.061 111 Q HA -0.264 4.076 4.340 0.000 0.000 0.204 111 Q C 2.262 178.245 176.000 -0.028 0.000 0.984 111 Q CA 1.702 57.481 55.803 -0.041 0.000 0.846 111 Q CB -0.105 28.606 28.738 -0.046 0.000 0.902 111 Q HN 0.280 nan 8.270 nan 0.000 0.421 112 K N 0.571 120.945 120.400 -0.042 0.000 2.044 112 K HA -0.189 4.131 4.320 0.000 0.000 0.210 112 K C 1.880 178.490 176.600 0.015 0.000 1.049 112 K CA 1.536 57.811 56.287 -0.019 0.000 0.927 112 K CB -0.540 31.942 32.500 -0.030 0.000 0.713 112 K HN 0.264 nan 8.250 nan 0.000 0.443 113 A N 0.607 123.447 122.820 0.034 0.000 1.883 113 A HA -0.170 4.150 4.320 0.000 0.000 0.217 113 A C 2.215 179.835 177.584 0.060 0.000 1.186 113 A CA 1.735 53.821 52.037 0.083 0.000 0.624 113 A CB -0.732 18.348 19.000 0.134 0.000 0.822 113 A HN 0.265 nan 8.150 nan 0.000 0.444 114 I N -0.340 120.252 120.570 0.037 0.000 2.163 114 I HA -0.295 3.875 4.170 0.000 0.000 0.243 114 I C 2.928 179.058 176.117 0.021 0.000 1.085 114 I CA 1.234 62.549 61.300 0.025 0.000 1.347 114 I CB -0.340 37.666 38.000 0.009 0.000 1.044 114 I HN 0.367 nan 8.210 nan 0.000 0.408 115 A N 0.563 123.391 122.820 0.014 0.000 1.929 115 A HA -0.003 4.317 4.320 0.000 0.000 0.216 115 A C 2.534 180.129 177.584 0.018 0.000 1.176 115 A CA 1.331 53.374 52.037 0.010 0.000 0.628 115 A CB -0.703 18.298 19.000 0.002 0.000 0.816 115 A HN 0.406 nan 8.150 nan 0.000 0.444 116 A N -1.007 121.829 122.820 0.027 0.000 2.024 116 A HA 0.354 4.674 4.320 0.000 0.000 0.220 116 A C 1.695 179.303 177.584 0.039 0.000 1.164 116 A CA 1.786 53.844 52.037 0.035 0.000 0.643 116 A CB -1.191 17.838 19.000 0.049 0.000 0.806 116 A HN 2.217 nan 8.150 nan 0.000 0.451 117 G N -1.980 106.845 108.800 0.042 0.000 2.707 117 G HA2 0.019 3.979 3.960 0.000 0.000 0.686 117 G HA3 0.019 3.979 3.960 0.000 0.000 0.686 117 G C -2.933 172.004 174.900 0.061 0.000 1.315 117 G CA -0.499 44.627 45.100 0.043 0.000 0.832 117 G HN 0.392 nan 8.290 nan 0.000 0.573 118 P HA 0.165 nan 4.420 nan 0.000 0.260 118 P C 1.015 178.368 177.300 0.088 0.000 1.185 118 P CA 0.934 64.082 63.100 0.079 0.000 0.763 118 P CB 1.014 32.754 31.700 0.066 0.000 0.776 119 S N 2.075 117.853 115.700 0.129 0.000 2.501 119 S HA 0.007 4.477 4.470 0.000 0.000 0.220 119 S C 0.519 175.172 174.600 0.088 0.000 0.997 119 S CA 0.015 58.280 58.200 0.109 0.000 0.919 119 S CB -0.288 62.993 63.200 0.135 0.000 0.778 119 S HN 0.663 nan 8.310 nan 0.000 0.523 120 E N -1.112 119.157 120.200 0.115 0.000 2.454 120 E HA 0.535 4.885 4.350 0.000 0.000 0.279 120 E C -1.681 174.972 176.600 0.089 0.000 1.029 120 E CA -1.024 55.427 56.400 0.086 0.000 0.831 120 E CB 1.207 30.955 29.700 0.080 0.000 1.405 120 E HN -0.100 nan 8.360 nan 0.000 0.463 121 T N 1.135 115.730 114.554 0.069 0.000 2.928 121 T HA 0.485 4.835 4.350 0.000 0.000 0.296 121 T C -0.826 173.909 174.700 0.058 0.000 1.000 121 T CA -0.323 61.815 62.100 0.062 0.000 0.989 121 T CB 1.493 70.390 68.868 0.049 0.000 1.005 121 T HN 0.610 nan 8.240 nan 0.000 0.442 122 T N 1.741 116.332 114.554 0.061 0.000 2.844 122 T HA 0.492 4.842 4.350 0.000 0.000 0.274 122 T C 1.048 175.778 174.700 0.051 0.000 0.991 122 T CA -0.783 61.350 62.100 0.055 0.000 0.983 122 T CB 1.592 70.495 68.868 0.058 0.000 1.310 122 T HN 0.437 nan 8.240 nan 0.000 0.596 123 Q N -0.697 119.130 119.800 0.045 0.000 2.159 123 Q HA 0.288 4.628 4.340 0.000 0.000 0.194 123 Q C -0.048 175.987 176.000 0.057 0.000 0.968 123 Q CA 0.473 56.303 55.803 0.045 0.000 0.837 123 Q CB 0.344 29.099 28.738 0.028 0.000 0.920 123 Q HN 0.422 nan 8.270 nan 0.000 0.485 124 V N 1.937 121.878 119.914 0.046 0.000 2.378 124 V HA 0.292 4.413 4.120 0.000 0.000 0.288 124 V C -0.773 175.351 176.094 0.050 0.000 1.016 124 V CA -0.459 61.867 62.300 0.042 0.000 0.840 124 V CB 1.687 33.512 31.823 0.005 0.000 0.994 124 V HN 0.255 nan 8.190 nan 0.000 0.431 125 L N 6.117 127.378 121.223 0.063 0.000 2.265 125 L HA 0.588 4.928 4.340 0.000 0.000 0.289 125 L C -0.749 176.153 176.870 0.054 0.000 1.033 125 L CA -0.381 54.494 54.840 0.058 0.000 0.814 125 L CB 1.645 43.741 42.059 0.061 0.000 1.203 125 L HN 0.439 nan 8.230 nan 0.000 0.423 126 V N 5.848 125.786 119.914 0.039 0.000 2.370 126 V HA 0.242 4.362 4.120 0.000 0.000 0.279 126 V C 0.124 176.226 176.094 0.014 0.000 1.029 126 V CA -0.611 61.706 62.300 0.029 0.000 0.870 126 V CB 1.706 33.539 31.823 0.016 0.000 0.984 126 V HN 0.462 nan 8.190 nan 0.000 0.451 127 V N 4.502 124.429 119.914 0.022 0.000 2.304 127 V HA 0.823 4.943 4.120 0.000 0.000 0.262 127 V C 0.645 176.737 176.094 -0.004 0.000 1.061 127 V CA 0.302 62.610 62.300 0.015 0.000 0.872 127 V CB 0.300 32.144 31.823 0.035 0.000 1.077 127 V HN 1.253 nan 8.190 nan 0.000 0.480 128 G N 3.940 112.715 108.800 -0.041 0.000 3.326 128 G HA2 0.351 4.311 3.960 0.000 0.000 0.681 128 G HA3 0.351 4.311 3.960 0.000 0.000 0.681 128 G C -0.382 174.425 174.900 -0.154 0.000 1.255 128 G CA -0.352 44.709 45.100 -0.064 0.000 0.976 128 G HN 1.302 nan 8.290 nan 0.000 0.563 129 A N 1.679 124.353 122.820 -0.244 0.000 3.257 129 A HA 0.813 5.133 4.320 0.000 0.000 0.308 129 A C 1.205 178.553 177.584 -0.394 0.000 1.175 129 A CA 0.953 52.639 52.037 -0.585 0.000 1.018 129 A CB -0.140 18.383 19.000 -0.794 0.000 1.088 129 A HN 2.031 nan 8.150 nan 0.000 0.567 130 G N -0.509 108.217 108.800 -0.123 0.000 2.509 130 G HA2 0.345 4.305 3.960 0.000 0.000 0.269 130 G HA3 0.345 4.305 3.960 0.000 0.000 0.269 130 G C 1.286 176.312 174.900 0.210 0.000 1.416 130 G CA 0.574 45.724 45.100 0.082 0.000 1.052 130 G HN 0.514 nan 8.290 nan 0.000 0.542 131 S N -0.913 114.932 115.700 0.242 0.000 2.368 131 S HA -0.045 4.425 4.470 0.000 0.000 0.224 131 S C 2.622 177.369 174.600 0.245 0.000 1.029 131 S CA 1.848 60.220 58.200 0.286 0.000 0.988 131 S CB -0.661 62.671 63.200 0.220 0.000 0.838 131 S HN 0.895 nan 8.310 nan 0.000 0.462 132 A N 0.916 123.840 122.820 0.175 0.000 1.908 132 A HA 0.113 4.433 4.320 0.000 0.000 0.218 132 A C 2.378 180.039 177.584 0.128 0.000 1.181 132 A CA 1.857 53.985 52.037 0.152 0.000 0.627 132 A CB -1.707 17.372 19.000 0.132 0.000 0.818 132 A HN 0.667 nan 8.150 nan 0.000 0.445 133 G N -1.630 107.213 108.800 0.071 0.000 2.408 133 G HA2 -0.066 3.894 3.960 0.000 0.000 0.217 133 G HA3 -0.066 3.894 3.960 0.000 0.000 0.217 133 G C 1.328 176.249 174.900 0.034 0.000 1.150 133 G CA 0.952 46.050 45.100 -0.003 0.000 0.776 133 G HN 0.368 nan 8.290 nan 0.000 0.542 134 F N 1.705 121.718 119.950 0.104 0.000 2.084 134 F HA -0.018 4.509 4.527 0.000 0.000 0.296 134 F C 2.637 178.528 175.800 0.152 0.000 1.111 134 F CA 0.956 59.028 58.000 0.119 0.000 1.224 134 F CB -0.552 38.520 39.000 0.119 0.000 0.991 134 F HN 0.071 nan 8.300 nan 0.000 0.471 135 N N 0.343 119.265 118.700 0.369 0.000 2.061 135 N HA -0.213 4.527 4.740 0.000 0.000 0.193 135 N C 2.020 177.622 175.510 0.152 0.000 1.030 135 N CA 1.565 54.783 53.050 0.279 0.000 0.856 135 N CB -0.615 38.001 38.487 0.214 0.000 1.023 135 N HN 0.279 nan 8.380 nan 0.000 0.424 136 A N 0.967 123.855 122.820 0.113 0.000 1.883 136 A HA -0.116 4.204 4.320 0.000 0.000 0.217 136 A C 2.526 180.145 177.584 0.060 0.000 1.186 136 A CA 1.890 53.959 52.037 0.053 0.000 0.624 136 A CB -0.703 18.326 19.000 0.048 0.000 0.822 136 A HN 0.307 nan 8.150 nan 0.000 0.444 137 S N -0.160 115.604 115.700 0.108 0.000 2.382 137 S HA -0.076 4.394 4.470 0.000 0.000 0.228 137 S C 1.799 176.479 174.600 0.135 0.000 1.027 137 S CA 1.444 59.711 58.200 0.112 0.000 0.991 137 S CB -0.402 62.884 63.200 0.144 0.000 0.823 137 S HN 0.473 nan 8.310 nan 0.000 0.469 138 L N 1.004 122.346 121.223 0.199 0.000 2.072 138 L HA -0.008 4.332 4.340 0.000 0.000 0.205 138 L C 2.802 179.764 176.870 0.153 0.000 1.079 138 L CA 1.041 56.027 54.840 0.244 0.000 0.752 138 L CB -0.646 41.673 42.059 0.434 0.000 0.906 138 L HN 0.318 nan 8.230 nan 0.000 0.436 139 A N 0.059 122.897 122.820 0.030 0.000 1.908 139 A HA -0.211 4.109 4.320 0.000 0.000 0.218 139 A C 2.505 180.059 177.584 -0.050 0.000 1.181 139 A CA 1.833 53.807 52.037 -0.105 0.000 0.627 139 A CB -0.754 18.126 19.000 -0.200 0.000 0.818 139 A HN 0.408 nan 8.150 nan 0.000 0.445 140 A N -0.212 122.594 122.820 -0.023 0.000 1.877 140 A HA -0.173 4.147 4.320 0.000 0.000 0.216 140 A C 2.066 179.652 177.584 0.003 0.000 1.186 140 A CA 2.390 54.412 52.037 -0.026 0.000 0.620 140 A CB -0.505 18.482 19.000 -0.021 0.000 0.822 140 A HN 0.445 nan 8.150 nan 0.000 0.443 141 K N 0.259 120.681 120.400 0.037 0.000 2.034 141 K HA -0.204 4.116 4.320 0.000 0.000 0.214 141 K C 2.069 178.697 176.600 0.045 0.000 1.051 141 K CA 2.212 58.530 56.287 0.052 0.000 0.931 141 K CB -0.274 32.276 32.500 0.083 0.000 0.715 141 K HN 0.424 nan 8.250 nan 0.000 0.446 142 K N -0.718 119.714 120.400 0.053 0.000 2.209 142 K HA -0.071 4.249 4.320 0.000 0.000 0.204 142 K C 1.377 177.987 176.600 0.017 0.000 1.048 142 K CA 1.307 57.623 56.287 0.048 0.000 0.940 142 K CB -0.074 32.461 32.500 0.059 0.000 0.729 142 K HN 0.260 nan 8.250 nan 0.000 0.451 143 A N -0.469 122.350 122.820 -0.002 0.000 2.275 143 A HA 0.233 4.553 4.320 0.000 0.000 0.212 143 A C 1.180 178.761 177.584 -0.005 0.000 1.201 143 A CA 0.843 52.873 52.037 -0.013 0.000 0.843 143 A CB 0.168 19.149 19.000 -0.033 0.000 0.873 143 A HN 0.462 nan 8.150 nan 0.000 0.492 144 G N -2.341 106.462 108.800 0.005 0.000 2.192 144 G HA2 0.194 4.154 3.960 0.000 0.000 0.193 144 G HA3 0.194 4.154 3.960 0.000 0.000 0.193 144 G C 0.322 175.227 174.900 0.009 0.000 0.999 144 G CA 0.013 45.117 45.100 0.008 0.000 0.659 144 G HN 1.438 nan 8.290 nan 0.000 0.503 145 A N 0.279 123.103 122.820 0.007 0.000 2.304 145 A HA 0.696 5.016 4.320 0.000 0.000 0.301 145 A C 0.340 177.935 177.584 0.019 0.000 1.132 145 A CA -0.434 51.607 52.037 0.008 0.000 0.819 145 A CB 0.416 19.413 19.000 -0.003 0.000 1.094 145 A HN 0.295 nan 8.150 nan 0.000 0.492 146 N N 0.175 118.889 118.700 0.023 0.000 2.492 146 N HA 0.365 5.105 4.740 0.000 0.000 0.260 146 N C -0.650 174.881 175.510 0.035 0.000 1.215 146 N CA 0.139 53.207 53.050 0.031 0.000 0.923 146 N CB 1.050 39.556 38.487 0.031 0.000 1.092 146 N HN 0.314 nan 8.380 nan 0.000 0.448 147 V N 2.362 122.302 119.914 0.043 0.000 2.709 147 V HA 0.495 4.615 4.120 0.000 0.000 0.308 147 V C 0.055 176.182 176.094 0.055 0.000 1.062 147 V CA -0.725 61.604 62.300 0.048 0.000 0.901 147 V CB 1.967 33.822 31.823 0.053 0.000 1.003 147 V HN 0.461 nan 8.190 nan 0.000 0.425 148 I N 4.810 125.414 120.570 0.056 0.000 2.433 148 I HA 0.479 4.650 4.170 0.000 0.000 0.292 148 I C -1.154 174.992 176.117 0.049 0.000 1.001 148 I CA -0.763 60.573 61.300 0.060 0.000 1.119 148 I CB 1.946 39.989 38.000 0.071 0.000 1.289 148 I HN 0.389 nan 8.210 nan 0.000 0.438 149 L N 9.154 130.403 121.223 0.043 0.000 2.325 149 L HA 0.710 5.050 4.340 0.000 0.000 0.281 149 L C -0.649 176.222 176.870 0.002 0.000 1.004 149 L CA -0.507 54.339 54.840 0.010 0.000 0.823 149 L CB 1.562 43.625 42.059 0.006 0.000 1.236 149 L HN 0.390 nan 8.230 nan 0.000 0.415 150 V N 1.440 121.346 119.914 -0.014 0.000 2.823 150 V HA 0.788 4.908 4.120 0.000 0.000 0.312 150 V C -1.161 174.915 176.094 -0.030 0.000 1.072 150 V CA -0.581 61.717 62.300 -0.002 0.000 0.937 150 V CB 1.950 33.784 31.823 0.018 0.000 1.013 150 V HN 0.850 nan 8.190 nan 0.000 0.430 151 D N 1.724 122.112 120.400 -0.019 0.000 2.859 151 D HA 0.330 4.970 4.640 0.000 0.000 0.223 151 D C 0.205 176.510 176.300 0.008 0.000 1.218 151 D CA -0.354 53.628 54.000 -0.029 0.000 0.850 151 D CB 2.904 43.667 40.800 -0.062 0.000 1.656 151 D HN 0.861 nan 8.370 nan 0.000 0.484 152 K N 1.026 121.436 120.400 0.018 0.000 2.400 152 K HA 0.364 4.684 4.320 0.000 0.000 0.194 152 K C 0.781 177.444 176.600 0.105 0.000 1.033 152 K CA -0.138 56.206 56.287 0.095 0.000 1.021 152 K CB 0.444 32.960 32.500 0.027 0.000 0.808 152 K HN 0.207 nan 8.250 nan 0.000 0.505 153 A N 2.450 125.258 122.820 -0.021 0.000 2.296 153 A HA 0.281 4.601 4.320 0.000 0.000 0.264 153 A C -1.706 175.801 177.584 -0.129 0.000 1.097 153 A CA -1.500 50.465 52.037 -0.119 0.000 0.811 153 A CB 0.163 19.004 19.000 -0.265 0.000 1.072 153 A HN 0.015 nan 8.150 nan 0.000 0.495 154 P HA 0.032 nan 4.420 nan 0.000 0.221 154 P C -0.283 176.964 177.300 -0.089 0.000 1.150 154 P CA 1.190 64.190 63.100 -0.166 0.000 0.800 154 P CB -0.062 31.509 31.700 -0.214 0.000 0.787 155 F N -4.652 115.247 119.950 -0.085 0.000 2.650 155 F HA 0.647 5.174 4.527 0.000 0.000 0.320 155 F C 0.217 176.023 175.800 0.010 0.000 1.091 155 F CA -1.772 56.206 58.000 -0.036 0.000 0.962 155 F CB 0.128 39.085 39.000 -0.072 0.000 1.363 155 F HN -0.531 nan 8.300 nan 0.000 0.482 156 S N -0.186 115.687 115.700 0.287 0.000 2.576 156 S HA 0.435 4.905 4.470 0.000 0.000 0.272 156 S C 0.971 175.773 174.600 0.338 0.000 1.352 156 S CA 0.895 59.253 58.200 0.264 0.000 1.021 156 S CB 0.562 64.014 63.200 0.419 0.000 0.887 156 S HN 1.627 nan 8.310 nan 0.000 0.542 157 G N 0.472 109.423 108.800 0.251 0.000 2.278 157 G HA2 0.043 4.003 3.960 0.000 0.000 0.210 157 G HA3 0.043 4.003 3.960 0.000 0.000 0.210 157 G C 0.837 175.847 174.900 0.184 0.000 1.000 157 G CA 0.211 45.472 45.100 0.268 0.000 0.635 157 G HN 1.733 nan 8.290 nan 0.000 0.495 158 G N 0.850 109.726 108.800 0.127 0.000 2.594 158 G HA2 -0.363 3.597 3.960 0.000 0.000 0.297 158 G HA3 -0.363 3.597 3.960 0.000 0.000 0.297 158 G C 0.841 175.800 174.900 0.098 0.000 1.273 158 G CA 0.985 46.131 45.100 0.077 0.000 0.974 158 G HN 1.012 nan 8.290 nan 0.000 0.552 159 N N 0.353 119.092 118.700 0.065 0.000 2.331 159 N HA -0.014 4.726 4.740 0.000 0.000 0.180 159 N C 2.622 178.176 175.510 0.074 0.000 1.019 159 N CA 1.428 54.508 53.050 0.052 0.000 0.881 159 N CB -0.371 38.121 38.487 0.009 0.000 0.972 159 N HN 0.439 nan 8.380 nan 0.000 0.435 160 S N 1.484 117.243 115.700 0.098 0.000 2.370 160 S HA -0.155 4.316 4.470 0.000 0.000 0.226 160 S C 1.938 176.607 174.600 0.115 0.000 1.033 160 S CA 1.311 59.580 58.200 0.114 0.000 1.011 160 S CB -0.250 63.038 63.200 0.147 0.000 0.852 160 S HN 0.558 nan 8.310 nan 0.000 0.457 161 M N 0.967 120.651 119.600 0.140 0.000 2.549 161 M HA 0.094 4.574 4.480 0.000 0.000 0.260 161 M C 1.328 177.696 176.300 0.113 0.000 1.076 161 M CA 1.406 56.794 55.300 0.148 0.000 1.090 161 M CB -0.734 31.988 32.600 0.202 0.000 1.418 161 M HN 0.399 nan 8.290 nan 0.000 0.486 162 I N -0.751 119.866 120.570 0.078 0.000 3.927 162 I HA 0.345 4.515 4.170 0.000 0.000 0.332 162 I C 0.166 176.280 176.117 -0.006 0.000 1.485 162 I CA -0.753 60.550 61.300 0.004 0.000 1.131 162 I CB -0.096 37.914 38.000 0.016 0.000 1.092 162 I HN 0.157 nan 8.210 nan 0.000 0.410 163 S N 0.719 116.437 115.700 0.029 0.000 2.592 163 S HA 0.748 5.218 4.470 0.000 0.000 0.271 163 S C 0.700 175.316 174.600 0.027 0.000 1.326 163 S CA -0.034 58.188 58.200 0.037 0.000 1.024 163 S CB 2.376 65.610 63.200 0.056 0.000 0.921 163 S HN 0.376 nan 8.310 nan 0.000 0.527 164 A N 1.892 124.731 122.820 0.032 0.000 2.042 164 A HA 0.608 4.928 4.320 0.000 0.000 0.204 164 A C 1.523 179.127 177.584 0.032 0.000 1.712 164 A CA 0.267 52.319 52.037 0.024 0.000 0.890 164 A CB -0.687 18.327 19.000 0.023 0.000 1.176 164 A HN 1.115 nan 8.150 nan 0.000 0.573 165 G N 0.160 108.983 108.800 0.038 0.000 3.882 165 G HA2 0.511 4.471 3.960 0.000 0.000 0.283 165 G HA3 0.511 4.471 3.960 0.000 0.000 0.283 165 G C 0.910 175.843 174.900 0.055 0.000 1.283 165 G CA 0.606 45.729 45.100 0.039 0.000 1.402 165 G HN 1.429 nan 8.290 nan 0.000 0.618 166 G N 0.607 109.445 108.800 0.063 0.000 2.578 166 G HA2 -0.252 3.708 3.960 0.000 0.000 0.284 166 G HA3 -0.252 3.708 3.960 0.000 0.000 0.284 166 G C 0.084 175.043 174.900 0.098 0.000 1.283 166 G CA 0.526 45.676 45.100 0.085 0.000 0.944 166 G HN 1.069 nan 8.290 nan 0.000 0.558 167 M N 0.195 119.869 119.600 0.122 0.000 2.326 167 M HA 0.523 5.003 4.480 0.000 0.000 0.306 167 M C -0.829 175.560 176.300 0.148 0.000 1.054 167 M CA -0.892 54.476 55.300 0.113 0.000 0.922 167 M CB 1.536 34.175 32.600 0.064 0.000 1.632 167 M HN 0.560 nan 8.290 nan 0.000 0.436 168 N N 3.115 121.927 118.700 0.186 0.000 2.499 168 N HA 0.746 5.486 4.740 0.000 0.000 0.281 168 N C -1.226 174.405 175.510 0.202 0.000 1.098 168 N CA -0.026 53.195 53.050 0.286 0.000 0.979 168 N CB 1.646 40.390 38.487 0.429 0.000 1.121 168 N HN 0.760 nan 8.380 nan 0.000 0.466 169 A N 0.699 123.627 122.820 0.179 0.000 2.606 169 A HA 0.665 4.985 4.320 0.000 0.000 0.293 169 A C -1.213 176.419 177.584 0.080 0.000 1.082 169 A CA -0.703 51.316 52.037 -0.031 0.000 0.685 169 A CB 1.095 19.940 19.000 -0.259 0.000 1.284 169 A HN 0.328 nan 8.150 nan 0.000 0.408 170 V N -1.151 118.722 119.914 -0.068 0.000 2.483 170 V HA 0.832 4.952 4.120 0.000 0.000 0.297 170 V C 0.608 176.676 176.094 -0.044 0.000 1.027 170 V CA 0.053 62.346 62.300 -0.012 0.000 0.855 170 V CB 0.437 32.223 31.823 -0.062 0.000 0.995 170 V HN 2.654 nan 8.190 nan 0.000 0.424 171 G N 2.739 111.540 108.800 0.003 0.000 2.288 171 G HA2 -0.083 3.877 3.960 0.000 0.000 0.205 171 G HA3 -0.083 3.877 3.960 0.000 0.000 0.205 171 G C -0.068 174.836 174.900 0.006 0.000 1.071 171 G CA -0.093 44.997 45.100 -0.018 0.000 0.788 171 G HN 1.441 nan 8.290 nan 0.000 0.491 172 T N -2.214 112.374 114.554 0.057 0.000 2.944 172 T HA 0.688 5.038 4.350 0.000 0.000 0.284 172 T C 1.390 176.141 174.700 0.086 0.000 1.010 172 T CA -0.250 61.904 62.100 0.091 0.000 1.025 172 T CB 2.005 71.018 68.868 0.241 0.000 1.079 172 T HN 0.006 nan 8.240 nan 0.000 0.516 173 K N 0.611 121.059 120.400 0.081 0.000 2.034 173 K HA -0.173 4.147 4.320 0.000 0.000 0.214 173 K C 2.487 179.144 176.600 0.095 0.000 1.051 173 K CA 1.705 58.037 56.287 0.076 0.000 0.931 173 K CB -0.615 31.925 32.500 0.066 0.000 0.715 173 K HN 0.570 nan 8.250 nan 0.000 0.446 174 Q N 0.539 120.411 119.800 0.120 0.000 2.061 174 Q HA -0.156 4.184 4.340 0.000 0.000 0.204 174 Q C 2.185 178.251 176.000 0.109 0.000 0.984 174 Q CA 1.726 57.583 55.803 0.089 0.000 0.846 174 Q CB -0.190 28.511 28.738 -0.061 0.000 0.902 174 Q HN 0.383 nan 8.270 nan 0.000 0.421 175 Q N -0.514 119.306 119.800 0.034 0.000 2.077 175 Q HA -0.226 4.114 4.340 0.000 0.000 0.206 175 Q C 2.260 178.312 176.000 0.085 0.000 0.989 175 Q CA 1.997 57.820 55.803 0.033 0.000 0.853 175 Q CB -0.500 28.265 28.738 0.045 0.000 0.907 175 Q HN 0.667 nan 8.270 nan 0.000 0.418 176 T N -0.799 113.799 114.554 0.073 0.000 2.652 176 T HA -0.178 4.172 4.350 0.000 0.000 0.267 176 T C 1.996 176.733 174.700 0.061 0.000 1.039 176 T CA 1.531 63.664 62.100 0.055 0.000 1.153 176 T CB -0.447 68.443 68.868 0.037 0.000 0.863 176 T HN 0.308 nan 8.240 nan 0.000 0.428 177 A N 1.535 124.399 122.820 0.072 0.000 1.958 177 A HA -0.191 4.129 4.320 0.000 0.000 0.221 177 A C 2.100 179.677 177.584 -0.012 0.000 1.178 177 A CA 2.220 54.272 52.037 0.024 0.000 0.642 177 A CB -1.209 17.801 19.000 0.016 0.000 0.816 177 A HN 0.824 nan 8.150 nan 0.000 0.453 178 H N -1.989 117.067 119.070 -0.023 0.000 2.539 178 H HA 0.360 4.916 4.556 0.000 0.000 0.267 178 H C 1.618 176.941 175.328 -0.008 0.000 0.982 178 H CA 0.666 56.700 56.048 -0.024 0.000 1.146 178 H CB 0.252 29.990 29.762 -0.040 0.000 1.382 178 H HN 0.654 nan 8.280 nan 0.000 0.577 179 G N -0.097 108.761 108.800 0.097 0.000 2.217 179 G HA2 -0.300 3.660 3.960 0.000 0.000 0.246 179 G HA3 -0.300 3.660 3.960 0.000 0.000 0.246 179 G C 0.183 175.123 174.900 0.066 0.000 0.990 179 G CA 0.209 45.347 45.100 0.063 0.000 0.627 179 G HN 0.246 nan 8.290 nan 0.000 0.522 180 V N 1.537 121.499 119.914 0.079 0.000 2.572 180 V HA 0.423 4.543 4.120 0.000 0.000 0.291 180 V C 0.742 176.875 176.094 0.066 0.000 1.039 180 V CA 0.077 62.423 62.300 0.076 0.000 1.055 180 V CB 1.603 33.465 31.823 0.065 0.000 0.969 180 V HN 0.428 nan 8.190 nan 0.000 0.482 181 E N 3.287 123.538 120.200 0.084 0.000 2.216 181 E HA 0.440 4.790 4.350 0.000 0.000 0.279 181 E C -1.214 175.410 176.600 0.040 0.000 0.997 181 E CA -0.482 55.942 56.400 0.039 0.000 0.817 181 E CB 1.326 31.051 29.700 0.042 0.000 1.096 181 E HN 0.806 nan 8.360 nan 0.000 0.393 182 D N 2.622 122.937 120.400 -0.141 0.000 2.717 182 D HA 0.278 4.918 4.640 0.000 0.000 0.223 182 D C -1.664 174.391 176.300 -0.408 0.000 1.240 182 D CA -0.497 53.392 54.000 -0.185 0.000 0.801 182 D CB 1.252 42.079 40.800 0.044 0.000 1.556 182 D HN 0.363 nan 8.370 nan 0.000 0.462 183 K N 1.670 121.715 120.400 -0.592 0.000 2.375 183 K HA 0.422 4.742 4.320 0.000 0.000 0.249 183 K C 0.890 177.376 176.600 -0.190 0.000 0.942 183 K CA -0.931 55.050 56.287 -0.510 0.000 0.806 183 K CB 2.442 34.418 32.500 -0.873 0.000 1.227 183 K HN 0.035 nan 8.250 nan 0.000 0.430 184 V N 1.790 121.636 119.914 -0.113 0.000 2.278 184 V HA -0.342 3.778 4.120 0.000 0.000 0.251 184 V C 2.506 178.657 176.094 0.095 0.000 1.062 184 V CA 2.483 64.773 62.300 -0.017 0.000 1.038 184 V CB -0.868 30.922 31.823 -0.054 0.000 0.646 184 V HN 0.994 nan 8.190 nan 0.000 0.447 185 E N -0.808 119.433 120.200 0.068 0.000 2.118 185 E HA -0.285 4.065 4.350 0.000 0.000 0.195 185 E C 1.973 178.768 176.600 0.325 0.000 0.992 185 E CA 1.959 58.459 56.400 0.166 0.000 0.804 185 E CB -0.450 29.339 29.700 0.150 0.000 0.741 185 E HN 0.676 nan 8.360 nan 0.000 0.458 186 W N 0.209 121.564 121.300 0.092 0.000 2.467 186 W HA 0.036 4.696 4.660 0.000 0.000 0.275 186 W C 2.048 178.630 176.519 0.106 0.000 1.239 186 W CA 0.013 57.404 57.345 0.078 0.000 1.266 186 W CB -1.042 28.458 29.460 0.068 0.000 1.112 186 W HN 0.150 nan 8.180 nan 0.000 0.576 187 F N 0.629 120.717 119.950 0.229 0.000 2.128 187 F HA -0.089 4.438 4.527 0.000 0.000 0.295 187 F C 2.136 177.999 175.800 0.105 0.000 1.100 187 F CA 1.561 59.645 58.000 0.140 0.000 1.260 187 F CB -0.595 38.462 39.000 0.096 0.000 1.009 187 F HN -0.291 nan 8.300 nan 0.000 0.476 188 I N 0.396 121.203 120.570 0.396 0.000 2.142 188 I HA -0.304 3.866 4.170 0.000 0.000 0.240 188 I C 2.269 178.449 176.117 0.104 0.000 1.078 188 I CA 1.862 63.307 61.300 0.241 0.000 1.343 188 I CB -0.735 37.381 38.000 0.192 0.000 1.046 188 I HN 0.190 nan 8.210 nan 0.000 0.405 189 E N 0.885 121.153 120.200 0.114 0.000 2.058 189 E HA -0.260 4.090 4.350 0.000 0.000 0.194 189 E C 1.785 178.380 176.600 -0.008 0.000 0.997 189 E CA 1.649 58.079 56.400 0.051 0.000 0.801 189 E CB -0.194 29.541 29.700 0.059 0.000 0.746 189 E HN 0.452 nan 8.360 nan 0.000 0.450 190 D N 0.221 120.607 120.400 -0.025 0.000 2.149 190 D HA -0.141 4.499 4.640 0.000 0.000 0.198 190 D C 1.771 177.989 176.300 -0.136 0.000 0.990 190 D CA 1.412 55.353 54.000 -0.098 0.000 0.839 190 D CB -0.196 40.523 40.800 -0.135 0.000 0.948 190 D HN 0.213 nan 8.370 nan 0.000 0.460 191 A N 0.089 122.812 122.820 -0.161 0.000 1.935 191 A HA -0.041 4.279 4.320 0.000 0.000 0.214 191 A C 2.070 179.617 177.584 -0.063 0.000 1.178 191 A CA 0.718 52.677 52.037 -0.129 0.000 0.640 191 A CB -0.201 18.729 19.000 -0.117 0.000 0.825 191 A HN 0.046 nan 8.150 nan 0.000 0.447 192 M N 0.029 119.602 119.600 -0.045 0.000 2.132 192 M HA -0.088 4.392 4.480 0.000 0.000 0.263 192 M C 2.061 178.318 176.300 -0.072 0.000 1.065 192 M CA 1.792 57.061 55.300 -0.052 0.000 1.122 192 M CB -1.105 31.474 32.600 -0.034 0.000 1.365 192 M HN 0.573 nan 8.290 nan 0.000 0.411 193 K N 0.174 120.536 120.400 -0.064 0.000 2.002 193 K HA -0.120 4.200 4.320 0.000 0.000 0.209 193 K C 2.007 178.567 176.600 -0.067 0.000 1.048 193 K CA 1.783 58.030 56.287 -0.066 0.000 0.930 193 K CB -0.497 31.966 32.500 -0.062 0.000 0.714 193 K HN 0.351 nan 8.250 nan 0.000 0.438 194 G N -0.244 108.517 108.800 -0.065 0.000 2.448 194 G HA2 -0.177 3.783 3.960 0.000 0.000 0.219 194 G HA3 -0.177 3.783 3.960 0.000 0.000 0.219 194 G C 1.271 176.144 174.900 -0.045 0.000 1.127 194 G CA 0.801 45.870 45.100 -0.052 0.000 0.766 194 G HN 0.493 nan 8.290 nan 0.000 0.552 195 G N -0.462 108.301 108.800 -0.062 0.000 3.233 195 G HA2 0.276 4.236 3.960 0.000 0.000 0.227 195 G HA3 0.276 4.236 3.960 0.000 0.000 0.227 195 G C 0.793 175.586 174.900 -0.178 0.000 1.175 195 G CA -0.200 44.850 45.100 -0.083 0.000 0.781 195 G HN 0.422 nan 8.290 nan 0.000 0.542 196 R N -0.545 119.868 120.500 -0.146 0.000 3.516 196 R HA -0.197 4.143 4.340 0.000 0.000 0.271 196 R C 0.451 176.601 176.300 -0.251 0.000 1.098 196 R CA 0.660 56.654 56.100 -0.177 0.000 0.732 196 R CB -1.598 28.594 30.300 -0.180 0.000 1.152 196 R HN 0.421 nan 8.270 nan 0.000 0.455 197 Q N -2.003 117.673 119.800 -0.207 0.000 2.489 197 Q HA -0.254 4.086 4.340 0.000 0.000 0.259 197 Q C 0.486 176.322 176.000 -0.274 0.000 0.934 197 Q CA 1.510 57.198 55.803 -0.191 0.000 1.131 197 Q CB -1.079 27.572 28.738 -0.145 0.000 1.472 197 Q HN 0.603 nan 8.270 nan 0.000 0.560 198 Q N -0.123 119.431 119.800 -0.410 0.000 2.319 198 Q HA 0.179 4.519 4.340 0.000 0.000 0.209 198 Q C 0.310 176.128 176.000 -0.304 0.000 0.884 198 Q CA 0.213 55.701 55.803 -0.525 0.000 0.938 198 Q CB 0.371 28.364 28.738 -1.243 0.000 1.098 198 Q HN 0.581 nan 8.270 nan 0.000 0.517 199 N N 1.818 120.391 118.700 -0.212 0.000 2.508 199 N HA -0.010 4.730 4.740 0.000 0.000 0.264 199 N C -0.265 175.185 175.510 -0.099 0.000 1.216 199 N CA -0.267 52.705 53.050 -0.130 0.000 0.943 199 N CB 0.577 39.011 38.487 -0.088 0.000 1.113 199 N HN -0.093 nan 8.380 nan 0.000 0.447 200 D N 1.870 122.221 120.400 -0.082 0.000 2.346 200 D HA -0.017 4.623 4.640 0.000 0.000 0.267 200 D C 0.927 177.210 176.300 -0.028 0.000 1.320 200 D CA -0.293 53.673 54.000 -0.057 0.000 0.951 200 D CB 0.295 41.058 40.800 -0.062 0.000 1.079 200 D HN 0.416 nan 8.370 nan 0.000 0.509 201 I N 4.926 125.485 120.570 -0.018 0.000 2.236 201 I HA -0.319 3.851 4.170 0.000 0.000 0.249 201 I C 1.909 178.044 176.117 0.030 0.000 1.102 201 I CA 1.739 63.044 61.300 0.008 0.000 1.365 201 I CB 0.052 38.054 38.000 0.003 0.000 1.051 201 I HN 0.366 nan 8.210 nan 0.000 0.420 202 K N -0.211 120.203 120.400 0.024 0.000 2.103 202 K HA -0.163 4.157 4.320 0.000 0.000 0.207 202 K C 2.033 178.687 176.600 0.089 0.000 1.048 202 K CA 1.733 58.047 56.287 0.046 0.000 0.930 202 K CB -0.341 32.180 32.500 0.035 0.000 0.716 202 K HN 0.388 nan 8.250 nan 0.000 0.444 203 L N 0.153 121.420 121.223 0.073 0.000 2.095 203 L HA -0.093 4.247 4.340 0.000 0.000 0.204 203 L C 2.280 179.284 176.870 0.223 0.000 1.080 203 L CA 0.481 55.407 54.840 0.142 0.000 0.759 203 L CB -0.358 41.639 42.059 -0.103 0.000 0.914 203 L HN -0.041 nan 8.230 nan 0.000 0.439 204 V N -0.233 119.757 119.914 0.127 0.000 2.490 204 V HA -0.261 3.859 4.120 0.000 0.000 0.250 204 V C 2.562 178.765 176.094 0.181 0.000 1.061 204 V CA 2.208 64.608 62.300 0.166 0.000 1.064 204 V CB -0.626 31.267 31.823 0.117 0.000 0.670 204 V HN 0.473 nan 8.190 nan 0.000 0.461 205 T N 0.138 114.767 114.554 0.125 0.000 2.701 205 T HA -0.087 4.263 4.350 0.000 0.000 0.263 205 T C 1.842 176.565 174.700 0.039 0.000 1.040 205 T CA 1.648 63.797 62.100 0.081 0.000 1.147 205 T CB -0.225 68.676 68.868 0.056 0.000 0.865 205 T HN 0.325 nan 8.240 nan 0.000 0.426 206 I N 0.769 121.374 120.570 0.059 0.000 2.208 206 I HA -0.168 4.002 4.170 0.000 0.000 0.245 206 I C 2.355 178.400 176.117 -0.121 0.000 1.097 206 I CA 0.928 62.207 61.300 -0.036 0.000 1.363 206 I CB -0.387 37.604 38.000 -0.016 0.000 1.051 206 I HN 0.182 nan 8.210 nan 0.000 0.413 207 L N 1.210 122.450 121.223 0.029 0.000 1.989 207 L HA -0.218 4.122 4.340 0.000 0.000 0.211 207 L C 2.594 179.335 176.870 -0.215 0.000 1.071 207 L CA 2.338 57.182 54.840 0.007 0.000 0.749 207 L CB -0.778 41.448 42.059 0.279 0.000 0.890 207 L HN 0.199 nan 8.230 nan 0.000 0.431 208 A N -0.768 121.911 122.820 -0.235 0.000 1.851 208 A HA -0.265 4.055 4.320 0.000 0.000 0.216 208 A C 2.111 179.433 177.584 -0.437 0.000 1.195 208 A CA 1.917 53.568 52.037 -0.643 0.000 0.622 208 A CB -0.930 17.944 19.000 -0.210 0.000 0.831 208 A HN 0.611 nan 8.150 nan 0.000 0.444 209 E N -0.577 119.486 120.200 -0.228 0.000 2.037 209 E HA -0.278 4.072 4.350 0.000 0.000 0.214 209 E C 2.133 178.608 176.600 -0.208 0.000 1.041 209 E CA 1.866 58.158 56.400 -0.180 0.000 0.872 209 E CB -0.245 29.380 29.700 -0.125 0.000 0.785 209 E HN 0.673 nan 8.360 nan 0.000 0.476 210 Q N 0.049 119.718 119.800 -0.218 0.000 2.515 210 Q HA -0.065 4.275 4.340 0.000 0.000 0.212 210 Q C 2.070 177.949 176.000 -0.202 0.000 0.970 210 Q CA 0.748 56.425 55.803 -0.209 0.000 0.941 210 Q CB 0.150 28.734 28.738 -0.256 0.000 0.998 210 Q HN 0.270 nan 8.270 nan 0.000 0.518 211 S N -0.214 115.338 115.700 -0.246 0.000 2.371 211 S HA -0.090 4.380 4.470 0.000 0.000 0.224 211 S C 2.129 176.624 174.600 -0.174 0.000 1.029 211 S CA 0.673 58.739 58.200 -0.222 0.000 0.978 211 S CB -0.207 62.794 63.200 -0.333 0.000 0.833 211 S HN 0.377 nan 8.310 nan 0.000 0.466 212 A N 2.673 125.394 122.820 -0.166 0.000 1.859 212 A HA -0.219 4.101 4.320 0.000 0.000 0.217 212 A C 2.037 179.578 177.584 -0.071 0.000 1.198 212 A CA 2.138 54.107 52.037 -0.112 0.000 0.629 212 A CB -1.418 17.532 19.000 -0.083 0.000 0.830 212 A HN 0.543 nan 8.150 nan 0.000 0.446 213 D N -0.638 119.722 120.400 -0.066 0.000 2.221 213 D HA -0.048 4.592 4.640 0.000 0.000 0.204 213 D C 1.900 178.212 176.300 0.019 0.000 0.982 213 D CA 1.523 55.508 54.000 -0.026 0.000 0.857 213 D CB -0.527 40.239 40.800 -0.057 0.000 0.934 213 D HN 0.332 nan 8.370 nan 0.000 0.475 214 G N 0.010 108.797 108.800 -0.021 0.000 2.421 214 G HA2 -0.210 3.750 3.960 0.000 0.000 0.216 214 G HA3 -0.210 3.750 3.960 0.000 0.000 0.216 214 G C 1.876 176.846 174.900 0.117 0.000 1.171 214 G CA 1.088 46.214 45.100 0.043 0.000 0.775 214 G HN 0.301 nan 8.290 nan 0.000 0.543 215 V N 0.861 120.775 119.914 0.001 0.000 2.255 215 V HA -0.292 3.828 4.120 0.000 0.000 0.247 215 V C 2.935 179.046 176.094 0.029 0.000 1.051 215 V CA 2.405 64.688 62.300 -0.028 0.000 1.018 215 V CB -0.875 30.848 31.823 -0.168 0.000 0.641 215 V HN 0.460 nan 8.190 nan 0.000 0.445 216 Q N -0.868 118.956 119.800 0.039 0.000 2.096 216 Q HA -0.305 4.035 4.340 0.000 0.000 0.208 216 Q C 2.169 178.234 176.000 0.108 0.000 0.993 216 Q CA 2.413 58.252 55.803 0.060 0.000 0.862 216 Q CB -0.445 28.327 28.738 0.057 0.000 0.915 216 Q HN 0.870 nan 8.270 nan 0.000 0.416 217 W N 1.581 122.860 121.300 -0.035 0.000 2.318 217 W HA -0.232 4.428 4.660 -0.000 0.000 0.313 217 W C 1.493 178.001 176.519 -0.019 0.000 1.221 217 W CA 1.213 58.542 57.345 -0.027 0.000 1.266 217 W CB -0.252 29.189 29.460 -0.031 0.000 1.150 217 W HN 0.169 nan 8.180 nan 0.000 0.496 218 L N 0.685 121.845 121.223 -0.104 0.000 2.027 218 L HA -0.214 4.126 4.340 0.000 0.000 0.206 218 L C 2.643 179.372 176.870 -0.234 0.000 1.074 218 L CA 1.728 56.409 54.840 -0.264 0.000 0.745 218 L CB -1.046 40.989 42.059 -0.039 0.000 0.898 218 L HN -0.020 nan 8.230 nan 0.000 0.433 219 E N 0.098 120.232 120.200 -0.109 0.000 2.086 219 E HA -0.323 4.027 4.350 0.000 0.000 0.205 219 E C 2.235 178.763 176.600 -0.120 0.000 1.027 219 E CA 1.999 58.352 56.400 -0.078 0.000 0.830 219 E CB -0.255 29.435 29.700 -0.018 0.000 0.751 219 E HN 0.518 nan 8.360 nan 0.000 0.456 220 S N 1.258 116.873 115.700 -0.142 0.000 2.372 220 S HA -0.206 4.264 4.470 0.000 0.000 0.227 220 S C 2.001 176.447 174.600 -0.256 0.000 1.044 220 S CA 1.427 59.524 58.200 -0.171 0.000 1.050 220 S CB -0.629 62.489 63.200 -0.135 0.000 0.901 220 S HN 0.279 nan 8.310 nan 0.000 0.447 221 L N 0.782 121.761 121.223 -0.408 0.000 2.551 221 L HA 0.277 4.617 4.340 0.000 0.000 0.228 221 L C 1.800 178.539 176.870 -0.217 0.000 1.153 221 L CA 0.408 55.034 54.840 -0.357 0.000 0.851 221 L CB -0.977 40.787 42.059 -0.492 0.000 0.959 221 L HN 0.697 nan 8.230 nan 0.000 0.451 222 G N -0.033 108.667 108.800 -0.167 0.000 2.151 222 G HA2 -0.070 3.890 3.960 0.000 0.000 0.156 222 G HA3 -0.070 3.890 3.960 0.000 0.000 0.156 222 G C 0.087 174.939 174.900 -0.080 0.000 1.017 222 G CA -0.242 44.796 45.100 -0.104 0.000 0.686 222 G HN 0.445 nan 8.290 nan 0.000 0.503 223 A N 0.025 122.795 122.820 -0.083 0.000 2.304 223 A HA 0.735 5.055 4.320 0.000 0.000 0.301 223 A C 0.293 177.871 177.584 -0.009 0.000 1.132 223 A CA -0.312 51.698 52.037 -0.045 0.000 0.819 223 A CB 0.766 19.736 19.000 -0.050 0.000 1.094 223 A HN 0.536 nan 8.150 nan 0.000 0.492 224 N N 1.979 120.690 118.700 0.018 0.000 2.426 224 N HA 0.390 5.130 4.740 0.000 0.000 0.275 224 N C -1.174 174.377 175.510 0.069 0.000 1.019 224 N CA -0.196 52.884 53.050 0.051 0.000 0.941 224 N CB 0.906 39.436 38.487 0.072 0.000 1.123 224 N HN 0.565 nan 8.380 nan 0.000 0.486 225 L N 3.134 124.410 121.223 0.088 0.000 2.913 225 L HA 0.257 4.597 4.340 0.000 0.000 0.283 225 L C 0.190 177.140 176.870 0.132 0.000 1.336 225 L CA -0.308 54.605 54.840 0.122 0.000 0.815 225 L CB 0.749 42.891 42.059 0.139 0.000 1.188 225 L HN 0.408 nan 8.230 nan 0.000 0.551 226 D N -0.191 120.255 120.400 0.075 0.000 2.240 226 D HA -0.043 4.597 4.640 0.000 0.000 0.206 226 D C 0.536 176.788 176.300 -0.080 0.000 0.963 226 D CA 0.707 54.719 54.000 0.021 0.000 0.863 226 D CB 0.404 41.228 40.800 0.040 0.000 0.973 226 D HN 0.301 nan 8.370 nan 0.000 0.501 227 D N 0.369 120.712 120.400 -0.095 0.000 2.412 227 D HA 0.106 4.746 4.640 0.000 0.000 0.257 227 D C -0.690 175.487 176.300 -0.205 0.000 1.217 227 D CA 0.024 53.947 54.000 -0.129 0.000 0.897 227 D CB 0.394 41.154 40.800 -0.065 0.000 1.132 227 D HN -0.108 nan 8.370 nan 0.000 0.493 228 L N 4.304 125.308 121.223 -0.366 0.000 2.313 228 L HA 0.538 4.878 4.340 0.000 0.000 0.283 228 L C -0.551 176.085 176.870 -0.390 0.000 1.013 228 L CA -0.200 54.302 54.840 -0.563 0.000 0.816 228 L CB 0.937 42.419 42.059 -0.962 0.000 1.236 228 L HN 0.353 nan 8.230 nan 0.000 0.419 229 K N 3.159 123.416 120.400 -0.238 0.000 2.428 229 K HA 0.537 4.858 4.320 0.000 0.000 0.279 229 K C -1.462 175.098 176.600 -0.067 0.000 1.041 229 K CA -1.090 55.121 56.287 -0.126 0.000 0.887 229 K CB 1.925 34.377 32.500 -0.079 0.000 1.535 229 K HN 0.629 nan 8.250 nan 0.000 0.417 230 R N 0.696 121.175 120.500 -0.035 0.000 2.514 230 R HA 0.449 4.789 4.340 0.000 0.000 0.301 230 R C -1.394 174.902 176.300 -0.007 0.000 0.962 230 R CA -0.233 55.858 56.100 -0.014 0.000 0.882 230 R CB 1.678 31.971 30.300 -0.010 0.000 1.143 230 R HN 0.513 nan 8.270 nan 0.000 0.452 231 S N 1.406 117.106 115.700 -0.001 0.000 2.566 231 S HA 0.478 4.949 4.470 0.000 0.000 0.298 231 S C -0.602 173.990 174.600 -0.014 0.000 1.083 231 S CA -0.571 57.626 58.200 -0.004 0.000 0.978 231 S CB 1.884 65.087 63.200 0.004 0.000 1.073 231 S HN 0.889 nan 8.310 nan 0.000 0.491 232 G N 0.296 109.087 108.800 -0.014 0.000 2.227 232 G HA2 0.294 4.254 3.960 0.000 0.000 0.250 232 G HA3 0.294 4.254 3.960 0.000 0.000 0.250 232 G C 1.218 176.098 174.900 -0.033 0.000 0.910 232 G CA 0.493 45.581 45.100 -0.020 0.000 0.922 232 G HN 1.707 nan 8.290 nan 0.000 0.385 233 G N 0.763 109.540 108.800 -0.039 0.000 2.179 233 G HA2 0.155 4.115 3.960 0.000 0.000 0.260 233 G HA3 0.155 4.115 3.960 0.000 0.000 0.260 233 G C 0.595 175.455 174.900 -0.066 0.000 0.977 233 G CA 0.931 45.999 45.100 -0.054 0.000 0.641 233 G HN 2.146 nan 8.290 nan 0.000 0.533 234 A N -0.036 122.753 122.820 -0.052 0.000 2.324 234 A HA 0.799 5.119 4.320 0.000 0.000 0.330 234 A C 1.139 178.706 177.584 -0.029 0.000 1.165 234 A CA 0.361 52.372 52.037 -0.044 0.000 0.813 234 A CB 0.665 19.651 19.000 -0.023 0.000 1.197 234 A HN 0.908 nan 8.150 nan 0.000 0.484 235 R N 0.911 121.397 120.500 -0.023 0.000 2.280 235 R HA 0.383 4.723 4.340 0.000 0.000 0.195 235 R C -0.451 175.848 176.300 -0.002 0.000 0.935 235 R CA 0.375 56.441 56.100 -0.056 0.000 1.033 235 R CB -0.017 30.187 30.300 -0.160 0.000 0.964 235 R HN 0.345 nan 8.270 nan 0.000 0.489 236 V N 1.239 121.189 119.914 0.060 0.000 3.120 236 V HA 0.115 4.235 4.120 0.000 0.000 0.303 236 V C -1.581 174.563 176.094 0.083 0.000 1.238 236 V CA -1.021 61.343 62.300 0.107 0.000 1.008 236 V CB 2.592 34.557 31.823 0.236 0.000 1.064 236 V HN 0.114 nan 8.190 nan 0.000 0.434 237 D N 3.006 123.437 120.400 0.052 0.000 2.412 237 D HA 0.366 5.006 4.640 0.000 0.000 0.257 237 D C 0.824 177.136 176.300 0.020 0.000 1.217 237 D CA 0.374 54.376 54.000 0.004 0.000 0.897 237 D CB 0.279 41.045 40.800 -0.058 0.000 1.132 237 D HN 0.603 nan 8.370 nan 0.000 0.493 238 R N -0.118 120.411 120.500 0.049 0.000 2.468 238 R HA 0.066 4.406 4.340 0.000 0.000 0.352 238 R C -0.205 176.244 176.300 0.248 0.000 0.858 238 R CA -0.503 55.688 56.100 0.151 0.000 1.108 238 R CB -0.159 30.290 30.300 0.248 0.000 1.741 238 R HN 0.290 nan 8.270 nan 0.000 0.504 239 T N 0.422 115.057 114.554 0.135 0.000 2.728 239 T HA 0.321 4.671 4.350 0.000 0.000 0.296 239 T C -0.634 174.133 174.700 0.113 0.000 0.940 239 T CA -0.464 61.749 62.100 0.188 0.000 1.013 239 T CB 0.474 69.404 68.868 0.103 0.000 0.912 239 T HN 0.268 nan 8.240 nan 0.000 0.484 240 H N 3.254 122.330 119.070 0.010 0.000 2.562 240 H HA 0.726 5.282 4.556 0.000 0.000 0.352 240 H C 0.597 175.931 175.328 0.010 0.000 1.125 240 H CA -0.486 55.561 56.048 -0.002 0.000 1.379 240 H CB 0.660 30.430 29.762 0.014 0.000 1.464 240 H HN 0.576 nan 8.280 nan 0.000 0.563 241 R N 1.632 122.193 120.500 0.101 0.000 2.710 241 R HA 0.276 4.617 4.340 0.000 0.000 0.270 241 R C -2.996 173.341 176.300 0.063 0.000 1.021 241 R CA -2.123 54.018 56.100 0.068 0.000 0.889 241 R CB 2.083 32.404 30.300 0.034 0.000 1.243 241 R HN 0.442 nan 8.270 nan 0.000 0.464 242 P HA -0.113 nan 4.420 nan 0.000 0.262 242 P C 0.178 177.546 177.300 0.114 0.000 1.182 242 P CA 0.420 63.570 63.100 0.083 0.000 0.761 242 P CB 0.305 32.045 31.700 0.067 0.000 0.795 243 H N 3.776 122.863 119.070 0.029 0.000 2.292 243 H HA -0.192 4.364 4.556 0.000 0.000 0.292 243 H C 1.458 176.798 175.328 0.020 0.000 1.100 243 H CA 2.744 58.808 56.048 0.027 0.000 1.238 243 H CB -0.279 29.497 29.762 0.025 0.000 1.355 243 H HN 0.567 nan 8.280 nan 0.000 0.484 244 G N -2.526 106.408 108.800 0.225 0.000 3.934 244 G HA2 0.184 4.144 3.960 0.000 0.000 0.212 244 G HA3 0.184 4.144 3.960 0.000 0.000 0.212 244 G C 1.060 175.993 174.900 0.056 0.000 1.126 244 G CA 0.506 45.686 45.100 0.133 0.000 0.877 244 G HN 0.735 nan 8.290 nan 0.000 0.556 245 G N 1.069 109.900 108.800 0.051 0.000 3.226 245 G HA2 0.360 4.320 3.960 0.000 0.000 0.190 245 G HA3 0.360 4.320 3.960 0.000 0.000 0.190 245 G C 0.247 175.170 174.900 0.038 0.000 1.988 245 G CA -0.401 44.718 45.100 0.032 0.000 0.859 245 G HN 0.335 nan 8.290 nan 0.000 0.631 246 K N 1.286 121.708 120.400 0.038 0.000 2.319 246 K HA 0.309 4.629 4.320 0.000 0.000 0.265 246 K C 0.160 176.783 176.600 0.038 0.000 1.000 246 K CA -0.080 56.231 56.287 0.039 0.000 0.943 246 K CB 0.606 33.129 32.500 0.038 0.000 0.950 246 K HN 0.208 nan 8.250 nan 0.000 0.485 247 S N 1.498 117.217 115.700 0.031 0.000 2.553 247 S HA -0.121 4.349 4.470 0.000 0.000 0.293 247 S C 1.590 176.211 174.600 0.035 0.000 1.296 247 S CA 0.125 58.339 58.200 0.024 0.000 1.046 247 S CB 0.449 63.650 63.200 0.001 0.000 0.810 247 S HN 0.792 nan 8.310 nan 0.000 0.505 248 S N 2.757 118.481 115.700 0.040 0.000 2.383 248 S HA -0.141 4.329 4.470 0.000 0.000 0.229 248 S C 2.051 176.682 174.600 0.052 0.000 1.030 248 S CA 1.108 59.338 58.200 0.050 0.000 1.002 248 S CB -1.145 62.090 63.200 0.059 0.000 0.829 248 S HN 0.885 nan 8.310 nan 0.000 0.467 249 G N 3.017 111.845 108.800 0.048 0.000 2.433 249 G HA2 -0.063 3.897 3.960 0.000 0.000 0.216 249 G HA3 -0.063 3.897 3.960 0.000 0.000 0.216 249 G C -0.629 174.314 174.900 0.070 0.000 1.186 249 G CA 0.977 46.114 45.100 0.062 0.000 0.779 249 G HN 0.531 nan 8.290 nan 0.000 0.543 250 P HA -0.061 nan 4.420 nan 0.000 0.215 250 P C 1.563 178.889 177.300 0.043 0.000 1.157 250 P CA 1.564 64.706 63.100 0.069 0.000 0.868 250 P CB 0.060 31.811 31.700 0.084 0.000 0.788 251 E N 0.041 120.263 120.200 0.036 0.000 2.049 251 E HA -0.205 4.145 4.350 0.000 0.000 0.198 251 E C 1.824 178.429 176.600 0.008 0.000 1.007 251 E CA 1.574 57.986 56.400 0.021 0.000 0.809 251 E CB -1.190 28.527 29.700 0.029 0.000 0.749 251 E HN 0.134 nan 8.360 nan 0.000 0.450 252 I N 0.134 120.720 120.570 0.027 0.000 2.252 252 I HA -0.220 3.950 4.170 0.000 0.000 0.245 252 I C 2.066 178.188 176.117 0.008 0.000 1.102 252 I CA 0.554 61.868 61.300 0.024 0.000 1.385 252 I CB -0.194 37.844 38.000 0.063 0.000 1.064 252 I HN 0.220 nan 8.210 nan 0.000 0.414 253 I N 0.429 121.022 120.570 0.039 0.000 2.202 253 I HA -0.243 3.927 4.170 0.000 0.000 0.242 253 I C 2.171 178.252 176.117 -0.059 0.000 1.091 253 I CA 1.502 62.823 61.300 0.034 0.000 1.368 253 I CB -1.345 36.732 38.000 0.128 0.000 1.058 253 I HN 0.254 nan 8.210 nan 0.000 0.410 254 D N 0.971 121.352 120.400 -0.032 0.000 2.126 254 D HA -0.194 4.446 4.640 0.000 0.000 0.190 254 D C 2.106 178.338 176.300 -0.113 0.000 1.001 254 D CA 2.189 56.152 54.000 -0.062 0.000 0.841 254 D CB -0.529 40.250 40.800 -0.034 0.000 0.949 254 D HN 0.288 nan 8.370 nan 0.000 0.446 255 T N 1.163 115.651 114.554 -0.110 0.000 2.759 255 T HA -0.097 4.253 4.350 0.000 0.000 0.269 255 T C 2.271 176.836 174.700 -0.224 0.000 1.042 255 T CA 0.710 62.723 62.100 -0.146 0.000 1.140 255 T CB -0.275 68.515 68.868 -0.129 0.000 0.864 255 T HN 0.137 nan 8.240 nan 0.000 0.455 256 L N 0.073 121.120 121.223 -0.293 0.000 2.109 256 L HA 0.044 4.384 4.340 0.000 0.000 0.207 256 L C 2.826 179.239 176.870 -0.762 0.000 1.086 256 L CA 1.056 55.616 54.840 -0.467 0.000 0.760 256 L CB -0.452 41.337 42.059 -0.450 0.000 0.910 256 L HN 0.102 nan 8.230 nan 0.000 0.437 257 R N 0.480 120.533 120.500 -0.745 0.000 2.070 257 R HA -0.153 4.187 4.340 0.000 0.000 0.233 257 R C 2.336 178.490 176.300 -0.244 0.000 1.137 257 R CA 1.449 57.221 56.100 -0.546 0.000 0.945 257 R CB -0.308 29.860 30.300 -0.220 0.000 0.845 257 R HN 0.275 nan 8.270 nan 0.000 0.430 258 K N 0.422 120.714 120.400 -0.179 0.000 2.032 258 K HA -0.143 4.177 4.320 0.000 0.000 0.209 258 K C 2.246 178.784 176.600 -0.104 0.000 1.048 258 K CA 1.478 57.702 56.287 -0.105 0.000 0.927 258 K CB -0.270 32.177 32.500 -0.088 0.000 0.712 258 K HN 0.182 nan 8.250 nan 0.000 0.441 259 A N 1.621 124.351 122.820 -0.150 0.000 1.917 259 A HA -0.204 4.116 4.320 0.000 0.000 0.219 259 A C 2.395 179.947 177.584 -0.054 0.000 1.182 259 A CA 2.136 54.103 52.037 -0.118 0.000 0.633 259 A CB -0.761 18.138 19.000 -0.169 0.000 0.819 259 A HN 0.378 nan 8.150 nan 0.000 0.448 260 A N -0.214 122.572 122.820 -0.057 0.000 1.898 260 A HA -0.140 4.180 4.320 0.000 0.000 0.216 260 A C 2.150 179.775 177.584 0.070 0.000 1.181 260 A CA 1.935 54.012 52.037 0.066 0.000 0.620 260 A CB -0.461 18.651 19.000 0.185 0.000 0.819 260 A HN 0.601 nan 8.150 nan 0.000 0.442 261 K N -0.071 120.352 120.400 0.038 0.000 2.032 261 K HA -0.233 4.087 4.320 0.000 0.000 0.209 261 K C 1.868 178.485 176.600 0.028 0.000 1.048 261 K CA 1.933 58.245 56.287 0.041 0.000 0.927 261 K CB -0.239 32.277 32.500 0.027 0.000 0.712 261 K HN 0.478 nan 8.250 nan 0.000 0.441 262 E N 0.189 120.393 120.200 0.008 0.000 2.160 262 E HA -0.151 4.199 4.350 0.000 0.000 0.195 262 E C 1.479 178.089 176.600 0.018 0.000 0.991 262 E CA 1.326 57.729 56.400 0.004 0.000 0.810 262 E CB 0.248 29.937 29.700 -0.019 0.000 0.742 262 E HN 0.390 nan 8.360 nan 0.000 0.466 263 Q N -1.128 118.691 119.800 0.032 0.000 2.246 263 Q HA 0.151 4.491 4.340 0.000 0.000 0.202 263 Q C 0.873 176.904 176.000 0.052 0.000 0.883 263 Q CA 0.618 56.448 55.803 0.045 0.000 0.952 263 Q CB 1.184 29.960 28.738 0.064 0.000 1.078 263 Q HN 0.356 nan 8.270 nan 0.000 0.493 264 G N 2.031 110.861 108.800 0.051 0.000 2.160 264 G HA2 -0.283 3.677 3.960 0.000 0.000 0.251 264 G HA3 -0.283 3.677 3.960 0.000 0.000 0.251 264 G C 0.147 175.087 174.900 0.066 0.000 1.008 264 G CA -0.060 45.072 45.100 0.053 0.000 0.724 264 G HN 0.423 nan 8.290 nan 0.000 0.514 265 I N 1.373 121.994 120.570 0.084 0.000 2.406 265 I HA 0.151 4.321 4.170 0.000 0.000 0.293 265 I C -0.281 175.900 176.117 0.106 0.000 1.101 265 I CA -0.285 61.076 61.300 0.102 0.000 1.334 265 I CB 0.469 38.552 38.000 0.138 0.000 1.421 265 I HN -0.063 nan 8.210 nan 0.000 0.513 266 D N 5.020 125.472 120.400 0.087 0.000 2.347 266 D HA 0.074 4.714 4.640 0.000 0.000 0.235 266 D C 0.551 176.904 176.300 0.089 0.000 1.149 266 D CA -0.034 54.019 54.000 0.088 0.000 0.850 266 D CB 1.060 41.902 40.800 0.069 0.000 1.061 266 D HN 0.449 nan 8.370 nan 0.000 0.487 267 T N 2.301 116.921 114.554 0.111 0.000 2.946 267 T HA 0.116 4.466 4.350 0.000 0.000 0.311 267 T C 0.261 175.001 174.700 0.066 0.000 1.063 267 T CA -0.232 61.917 62.100 0.082 0.000 1.139 267 T CB 0.377 69.300 68.868 0.091 0.000 0.994 267 T HN 0.255 nan 8.240 nan 0.000 0.547 268 R N 3.935 124.463 120.500 0.048 0.000 2.343 268 R HA 0.513 4.853 4.340 0.000 0.000 0.320 268 R C -0.239 176.076 176.300 0.024 0.000 0.956 268 R CA -0.731 55.395 56.100 0.043 0.000 0.836 268 R CB 1.313 31.647 30.300 0.057 0.000 1.151 268 R HN 0.587 nan 8.270 nan 0.000 0.450 269 L N 2.012 123.246 121.223 0.019 0.000 2.448 269 L HA 0.262 4.602 4.340 0.000 0.000 0.258 269 L C 0.467 177.313 176.870 -0.040 0.000 1.104 269 L CA -0.832 54.012 54.840 0.007 0.000 0.800 269 L CB 0.530 42.607 42.059 0.031 0.000 1.241 269 L HN 0.736 nan 8.230 nan 0.000 0.472 270 N N 0.351 119.033 118.700 -0.030 0.000 2.714 270 N HA -0.170 4.570 4.740 0.000 0.000 0.252 270 N C -0.908 174.445 175.510 -0.262 0.000 1.014 270 N CA 0.734 53.709 53.050 -0.124 0.000 0.735 270 N CB -1.114 37.122 38.487 -0.418 0.000 0.924 270 N HN 0.485 nan 8.380 nan 0.000 0.540 271 S N 0.264 115.961 115.700 -0.006 0.000 2.789 271 S HA 0.305 4.775 4.470 0.000 0.000 0.286 271 S C 0.054 174.709 174.600 0.091 0.000 1.153 271 S CA -0.807 57.397 58.200 0.006 0.000 1.084 271 S CB 2.383 65.591 63.200 0.013 0.000 1.036 271 S HN 0.334 nan 8.310 nan 0.000 0.484 272 R N 3.143 123.733 120.500 0.150 0.000 2.215 272 R HA 0.460 4.800 4.340 0.000 0.000 0.336 272 R C -0.863 175.473 176.300 0.060 0.000 0.996 272 R CA -0.411 55.745 56.100 0.092 0.000 0.847 272 R CB 0.554 30.884 30.300 0.049 0.000 1.127 272 R HN 0.442 nan 8.270 nan 0.000 0.465 273 V N 6.522 126.466 119.914 0.050 0.000 2.450 273 V HA -0.040 4.080 4.120 0.000 0.000 0.281 273 V C 1.218 177.408 176.094 0.160 0.000 1.019 273 V CA 0.312 62.650 62.300 0.063 0.000 1.062 273 V CB 1.069 32.922 31.823 0.050 0.000 0.979 273 V HN 0.778 nan 8.190 nan 0.000 0.477 274 V N 1.872 121.918 119.914 0.220 0.000 3.605 274 V HA 0.475 4.595 4.120 0.000 0.000 0.284 274 V C 0.389 176.652 176.094 0.282 0.000 1.386 274 V CA 0.220 62.782 62.300 0.436 0.000 1.053 274 V CB -0.123 32.008 31.823 0.514 0.000 0.857 274 V HN 0.726 nan 8.190 nan 0.000 0.436 275 K N 0.699 121.186 120.400 0.144 0.000 2.543 275 K HA 0.591 4.911 4.320 0.000 0.000 0.255 275 K C -1.492 175.127 176.600 0.032 0.000 0.934 275 K CA -0.761 55.560 56.287 0.056 0.000 0.810 275 K CB 2.473 34.998 32.500 0.043 0.000 1.315 275 K HN 0.285 nan 8.250 nan 0.000 0.433 276 L N 3.381 124.609 121.223 0.008 0.000 2.350 276 L HA 0.427 4.767 4.340 0.000 0.000 0.275 276 L C -0.392 176.476 176.870 -0.003 0.000 1.099 276 L CA -1.026 53.818 54.840 0.006 0.000 0.808 276 L CB 1.543 43.602 42.059 0.001 0.000 1.149 276 L HN 0.293 nan 8.230 nan 0.000 0.442 277 V N 4.056 123.972 119.914 0.002 0.000 2.370 277 V HA 0.381 4.501 4.120 0.000 0.000 0.283 277 V C -0.001 176.087 176.094 -0.011 0.000 1.023 277 V CA -0.560 61.738 62.300 -0.003 0.000 0.857 277 V CB 1.823 33.651 31.823 0.007 0.000 0.985 277 V HN 0.409 nan 8.190 nan 0.000 0.443 278 V N 5.416 125.312 119.914 -0.031 0.000 2.555 278 V HA 0.491 4.611 4.120 0.000 0.000 0.302 278 V C 0.131 176.186 176.094 -0.064 0.000 1.038 278 V CA -0.776 61.494 62.300 -0.050 0.000 0.887 278 V CB 2.056 33.834 31.823 -0.076 0.000 0.991 278 V HN 1.044 nan 8.190 nan 0.000 0.434 279 N N 2.087 120.750 118.700 -0.060 0.000 2.531 279 N HA 0.161 4.901 4.740 0.000 0.000 0.301 279 N C 0.389 175.833 175.510 -0.109 0.000 1.310 279 N CA -0.574 52.441 53.050 -0.059 0.000 0.949 279 N CB 0.294 38.766 38.487 -0.024 0.000 1.111 279 N HN 0.519 nan 8.380 nan 0.000 0.565 280 D N -1.499 118.850 120.400 -0.084 0.000 2.336 280 D HA 0.038 4.678 4.640 0.000 0.000 0.229 280 D C -0.584 175.657 176.300 -0.099 0.000 1.061 280 D CA 0.488 54.425 54.000 -0.105 0.000 0.875 280 D CB -0.001 40.766 40.800 -0.054 0.000 0.904 280 D HN 0.396 nan 8.370 nan 0.000 0.525 281 D N -0.669 119.686 120.400 -0.076 0.000 2.720 281 D HA 0.068 4.708 4.640 0.000 0.000 0.285 281 D C -0.292 176.063 176.300 0.091 0.000 1.359 281 D CA -0.445 53.576 54.000 0.035 0.000 0.818 281 D CB 0.032 40.864 40.800 0.052 0.000 1.108 281 D HN 0.147 nan 8.370 nan 0.000 0.474 282 H N -1.058 118.006 119.070 -0.010 0.000 2.862 282 H HA -0.145 4.411 4.556 0.000 0.000 0.290 282 H C -0.410 174.906 175.328 -0.020 0.000 1.211 282 H CA 0.903 56.940 56.048 -0.019 0.000 1.140 282 H CB -1.802 27.945 29.762 -0.024 0.000 1.341 282 H HN -0.063 nan 8.280 nan 0.000 0.392 283 S N 0.270 115.984 115.700 0.022 0.000 2.437 283 S HA 0.438 4.908 4.470 0.000 0.000 0.305 283 S C 0.393 175.000 174.600 0.011 0.000 1.109 283 S CA -0.803 57.414 58.200 0.028 0.000 1.099 283 S CB 1.854 65.082 63.200 0.048 0.000 1.004 283 S HN 0.229 nan 8.310 nan 0.000 0.475 284 V N 4.425 124.341 119.914 0.004 0.000 2.529 284 V HA 0.046 4.166 4.120 0.000 0.000 0.292 284 V C 1.099 177.218 176.094 0.041 0.000 1.028 284 V CA 0.283 62.590 62.300 0.011 0.000 1.074 284 V CB 0.859 32.683 31.823 0.003 0.000 0.958 284 V HN 0.840 nan 8.190 nan 0.000 0.481 285 V N 1.837 121.774 119.914 0.038 0.000 3.380 285 V HA 0.836 4.956 4.120 0.000 0.000 0.307 285 V C 0.582 176.706 176.094 0.051 0.000 1.434 285 V CA 0.642 62.973 62.300 0.051 0.000 1.075 285 V CB -0.150 31.696 31.823 0.038 0.000 0.954 285 V HN 1.143 nan 8.190 nan 0.000 0.444 286 G N -0.727 108.101 108.800 0.046 0.000 2.327 286 G HA2 0.702 4.662 3.960 0.000 0.000 0.291 286 G HA3 0.702 4.662 3.960 0.000 0.000 0.291 286 G C -1.342 173.576 174.900 0.030 0.000 1.290 286 G CA 0.182 45.308 45.100 0.043 0.000 0.857 286 G HN 1.351 nan 8.290 nan 0.000 0.520 287 A N -1.349 121.482 122.820 0.018 0.000 2.594 287 A HA 0.803 5.123 4.320 0.000 0.000 0.295 287 A C -0.985 176.583 177.584 -0.025 0.000 1.071 287 A CA -0.402 51.638 52.037 0.005 0.000 0.685 287 A CB 1.745 20.751 19.000 0.010 0.000 1.285 287 A HN 1.734 nan 8.150 nan 0.000 0.405 288 V N 1.585 121.492 119.914 -0.010 0.000 2.432 288 V HA 0.404 4.524 4.120 0.000 0.000 0.275 288 V C -0.048 175.992 176.094 -0.089 0.000 1.043 288 V CA -0.357 61.927 62.300 -0.027 0.000 0.925 288 V CB 1.234 33.108 31.823 0.084 0.000 0.985 288 V HN 0.615 nan 8.190 nan 0.000 0.466 289 V N 4.628 124.353 119.914 -0.315 0.000 2.427 289 V HA 0.279 4.399 4.120 0.000 0.000 0.286 289 V C 0.164 176.105 176.094 -0.255 0.000 1.034 289 V CA -0.634 61.459 62.300 -0.344 0.000 0.893 289 V CB 1.214 32.620 31.823 -0.694 0.000 0.982 289 V HN 0.911 nan 8.190 nan 0.000 0.452 290 H N 3.789 122.689 119.070 -0.284 0.000 2.820 290 H HA 0.456 5.012 4.556 0.000 0.000 0.278 290 H C 0.494 175.739 175.328 -0.138 0.000 1.142 290 H CA -0.534 55.253 56.048 -0.435 0.000 1.346 290 H CB 0.657 30.124 29.762 -0.492 0.000 1.438 290 H HN 0.838 nan 8.280 nan 0.000 0.473 291 G N 4.200 113.006 108.800 0.010 0.000 2.370 291 G HA2 -0.016 3.944 3.960 0.000 0.000 0.272 291 G HA3 -0.016 3.944 3.960 0.000 0.000 0.272 291 G C 0.869 175.474 174.900 -0.492 0.000 1.208 291 G CA -0.682 44.331 45.100 -0.145 0.000 0.856 291 G HN 0.808 nan 8.290 nan 0.000 0.500 292 K N 0.904 120.636 120.400 -1.114 0.000 2.063 292 K HA -0.190 4.130 4.320 0.000 0.000 0.208 292 K C 1.322 177.423 176.600 -0.832 0.000 1.048 292 K CA 1.573 56.947 56.287 -1.521 0.000 0.928 292 K CB -0.072 31.211 32.500 -2.028 0.000 0.713 292 K HN 0.653 nan 8.250 nan 0.000 0.442 293 H N -1.146 117.740 119.070 -0.306 0.000 2.545 293 H HA 0.044 4.600 4.556 -0.000 0.000 0.283 293 H C 2.140 177.428 175.328 -0.068 0.000 0.997 293 H CA 1.571 57.533 56.048 -0.144 0.000 1.269 293 H CB 0.166 29.853 29.762 -0.126 0.000 1.451 293 H HN 0.456 nan 8.280 nan 0.000 0.508 294 T N -1.439 113.133 114.554 0.030 0.000 3.023 294 T HA 0.229 4.579 4.350 0.000 0.000 0.266 294 T C 1.394 176.156 174.700 0.105 0.000 1.093 294 T CA 0.879 62.995 62.100 0.027 0.000 1.129 294 T CB 0.046 68.867 68.868 -0.079 0.000 0.899 294 T HN 0.571 nan 8.240 nan 0.000 0.491 295 G N 1.044 109.932 108.800 0.147 0.000 2.525 295 G HA2 -0.218 3.742 3.960 0.000 0.000 0.248 295 G HA3 -0.218 3.742 3.960 0.000 0.000 0.248 295 G C -0.760 174.295 174.900 0.259 0.000 1.238 295 G CA -0.217 45.028 45.100 0.242 0.000 0.926 295 G HN 0.519 nan 8.290 nan 0.000 0.574 296 Y N 1.565 121.995 120.300 0.218 0.000 2.383 296 Y HA 0.604 5.154 4.550 -0.000 0.000 0.344 296 Y C 0.685 176.730 175.900 0.243 0.000 0.986 296 Y CA 0.528 58.730 58.100 0.170 0.000 1.175 296 Y CB 0.749 39.237 38.460 0.047 0.000 1.152 296 Y HN 0.745 nan 8.280 nan 0.000 0.511 297 Y N 0.931 121.328 120.300 0.162 0.000 2.615 297 Y HA 0.668 5.218 4.550 0.000 0.000 0.341 297 Y C -1.098 174.866 175.900 0.105 0.000 1.089 297 Y CA -2.423 55.746 58.100 0.116 0.000 1.049 297 Y CB 1.379 39.883 38.460 0.075 0.000 1.296 297 Y HN 0.488 nan 8.280 nan 0.000 0.470 298 M N 3.498 123.172 119.600 0.125 0.000 2.268 298 M HA 0.648 5.128 4.480 0.000 0.000 0.344 298 M C -2.037 174.326 176.300 0.105 0.000 1.106 298 M CA -0.465 54.857 55.300 0.037 0.000 1.010 298 M CB 1.020 33.657 32.600 0.062 0.000 1.649 298 M HN 0.727 nan 8.290 nan 0.000 0.443 299 I N 4.703 125.294 120.570 0.035 0.000 2.307 299 I HA 0.372 4.542 4.170 0.000 0.000 0.289 299 I C 0.764 176.921 176.117 0.066 0.000 1.021 299 I CA -0.688 60.666 61.300 0.091 0.000 1.224 299 I CB 1.214 39.262 38.000 0.081 0.000 1.376 299 I HN 0.914 nan 8.210 nan 0.000 0.470 300 G N 4.886 113.730 108.800 0.073 0.000 2.442 300 G HA2 0.594 4.554 3.960 0.000 0.000 0.249 300 G HA3 0.594 4.554 3.960 0.000 0.000 0.249 300 G C -0.500 174.439 174.900 0.066 0.000 1.263 300 G CA -0.097 45.041 45.100 0.062 0.000 0.846 300 G HN 0.783 nan 8.290 nan 0.000 0.555 301 A N 2.046 124.908 122.820 0.069 0.000 2.594 301 A HA 0.650 4.970 4.320 0.000 0.000 0.295 301 A C 0.607 178.250 177.584 0.098 0.000 1.071 301 A CA -0.691 51.394 52.037 0.080 0.000 0.685 301 A CB 1.458 20.509 19.000 0.085 0.000 1.285 301 A HN 0.579 nan 8.150 nan 0.000 0.405 302 K N 0.142 120.608 120.400 0.110 0.000 2.262 302 K HA 0.184 4.504 4.320 0.000 0.000 0.200 302 K C -0.039 176.722 176.600 0.269 0.000 1.049 302 K CA 1.004 57.380 56.287 0.149 0.000 0.979 302 K CB 0.225 32.777 32.500 0.088 0.000 0.773 302 K HN 0.527 nan 8.250 nan 0.000 0.474 303 S N 0.579 116.421 115.700 0.237 0.000 2.547 303 S HA 0.395 4.865 4.470 0.000 0.000 0.281 303 S C -0.943 173.786 174.600 0.215 0.000 1.118 303 S CA -0.798 57.587 58.200 0.309 0.000 0.947 303 S CB 2.654 66.018 63.200 0.273 0.000 1.053 303 S HN -0.161 nan 8.310 nan 0.000 0.482 304 V N 3.075 123.144 119.914 0.259 0.000 2.487 304 V HA 0.529 4.649 4.120 0.000 0.000 0.298 304 V C -0.658 175.585 176.094 0.249 0.000 1.028 304 V CA -0.672 61.737 62.300 0.183 0.000 0.860 304 V CB 1.813 33.704 31.823 0.113 0.000 0.991 304 V HN 0.683 nan 8.190 nan 0.000 0.427 305 V N 6.215 126.238 119.914 0.181 0.000 2.384 305 V HA 0.436 4.556 4.120 0.000 0.000 0.287 305 V C -0.084 176.080 176.094 0.116 0.000 1.020 305 V CA -0.499 61.910 62.300 0.181 0.000 0.850 305 V CB 1.638 33.524 31.823 0.106 0.000 0.987 305 V HN 0.638 nan 8.190 nan 0.000 0.436 306 L N 4.507 125.796 121.223 0.110 0.000 2.281 306 L HA 0.633 4.973 4.340 0.000 0.000 0.285 306 L C 0.651 177.564 176.870 0.071 0.000 1.074 306 L CA -0.103 54.783 54.840 0.075 0.000 0.817 306 L CB 1.277 43.373 42.059 0.062 0.000 1.168 306 L HN 0.775 nan 8.230 nan 0.000 0.434 307 A N 1.557 124.409 122.820 0.054 0.000 2.806 307 A HA 0.177 4.497 4.320 0.000 0.000 0.266 307 A C 0.743 178.349 177.584 0.036 0.000 0.926 307 A CA -0.152 51.915 52.037 0.050 0.000 1.068 307 A CB 0.347 19.374 19.000 0.045 0.000 1.189 307 A HN 0.672 nan 8.150 nan 0.000 0.481 308 T N -0.808 113.770 114.554 0.041 0.000 3.086 308 T HA 0.450 4.800 4.350 0.000 0.000 0.250 308 T C 1.063 175.783 174.700 0.033 0.000 1.074 308 T CA 1.660 63.780 62.100 0.034 0.000 0.988 308 T CB -0.461 68.436 68.868 0.049 0.000 0.988 308 T HN 2.131 nan 8.240 nan 0.000 0.530 309 G N -0.346 108.476 108.800 0.036 0.000 2.698 309 G HA2 0.169 4.129 3.960 0.000 0.000 0.225 309 G HA3 0.169 4.129 3.960 0.000 0.000 0.225 309 G C 0.191 175.096 174.900 0.008 0.000 1.345 309 G CA -0.536 44.574 45.100 0.015 0.000 0.871 309 G HN 0.748 nan 8.290 nan 0.000 0.540 310 G N -1.896 106.873 108.800 -0.051 0.000 2.509 310 G HA2 0.672 4.632 3.960 0.000 0.000 0.269 310 G HA3 0.672 4.632 3.960 0.000 0.000 0.269 310 G C 0.365 175.289 174.900 0.040 0.000 1.416 310 G CA 0.527 45.582 45.100 -0.074 0.000 1.052 310 G HN 1.902 nan 8.290 nan 0.000 0.542 311 Y N -2.316 117.968 120.300 -0.028 0.000 2.706 311 Y HA 0.474 5.024 4.550 0.000 0.000 0.255 311 Y C 1.704 177.613 175.900 0.015 0.000 1.163 311 Y CA -0.365 57.746 58.100 0.017 0.000 1.174 311 Y CB -0.032 38.470 38.460 0.070 0.000 1.200 311 Y HN 0.446 nan 8.280 nan 0.000 0.544 312 G N 1.315 110.039 108.800 -0.128 0.000 2.462 312 G HA2 -0.163 3.797 3.960 0.000 0.000 0.220 312 G HA3 -0.163 3.797 3.960 0.000 0.000 0.220 312 G C 1.204 176.107 174.900 0.006 0.000 1.121 312 G CA 0.949 45.992 45.100 -0.095 0.000 0.758 312 G HN 0.374 nan 8.290 nan 0.000 0.559 313 M N 0.038 119.653 119.600 0.025 0.000 2.371 313 M HA 0.165 4.645 4.480 0.000 0.000 0.246 313 M C 0.403 176.727 176.300 0.041 0.000 1.103 313 M CA -0.249 55.062 55.300 0.018 0.000 1.010 313 M CB -0.575 32.018 32.600 -0.012 0.000 1.457 313 M HN 0.156 nan 8.290 nan 0.000 0.486 314 N N 1.567 120.326 118.700 0.098 0.000 2.402 314 N HA 0.059 4.799 4.740 0.000 0.000 0.252 314 N C 0.811 176.372 175.510 0.085 0.000 1.118 314 N CA -0.024 53.081 53.050 0.091 0.000 0.945 314 N CB 0.957 39.519 38.487 0.126 0.000 1.147 314 N HN 0.070 nan 8.380 nan 0.000 0.495 315 K N 1.927 122.352 120.400 0.040 0.000 2.097 315 K HA -0.179 4.141 4.320 0.000 0.000 0.205 315 K C 1.441 178.052 176.600 0.017 0.000 1.050 315 K CA 0.982 57.286 56.287 0.027 0.000 0.938 315 K CB 0.132 32.636 32.500 0.007 0.000 0.718 315 K HN 0.642 nan 8.250 nan 0.000 0.442 316 E N 0.922 121.123 120.200 0.001 0.000 2.072 316 E HA -0.146 4.204 4.350 0.000 0.000 0.190 316 E C 1.985 178.539 176.600 -0.076 0.000 0.982 316 E CA 0.812 57.196 56.400 -0.028 0.000 0.803 316 E CB 0.087 29.763 29.700 -0.040 0.000 0.755 316 E HN 0.203 nan 8.360 nan 0.000 0.453 317 M N 0.506 120.050 119.600 -0.094 0.000 2.065 317 M HA -0.188 4.292 4.480 0.000 0.000 0.259 317 M C 2.283 178.524 176.300 -0.099 0.000 1.069 317 M CA 1.243 56.399 55.300 -0.240 0.000 1.110 317 M CB -0.240 32.239 32.600 -0.202 0.000 1.328 317 M HN 0.216 nan 8.290 nan 0.000 0.405 318 I N 0.486 121.137 120.570 0.134 0.000 2.286 318 I HA -0.219 3.951 4.170 0.000 0.000 0.248 318 I C 2.681 178.842 176.117 0.074 0.000 1.115 318 I CA 1.559 62.975 61.300 0.193 0.000 1.392 318 I CB -1.488 36.598 38.000 0.144 0.000 1.065 318 I HN 0.254 nan 8.210 nan 0.000 0.418 319 A N -0.533 122.300 122.820 0.022 0.000 1.972 319 A HA -0.257 4.063 4.320 0.000 0.000 0.219 319 A C 2.286 179.843 177.584 -0.045 0.000 1.169 319 A CA 1.285 53.318 52.037 -0.007 0.000 0.635 319 A CB -0.824 18.175 19.000 -0.001 0.000 0.810 319 A HN 0.463 nan 8.150 nan 0.000 0.446 320 Y N -1.818 118.371 120.300 -0.186 0.000 2.365 320 Y HA -0.029 4.521 4.550 0.000 0.000 0.293 320 Y C 1.895 177.692 175.900 -0.172 0.000 1.119 320 Y CA 1.307 59.260 58.100 -0.246 0.000 1.203 320 Y CB 0.062 38.283 38.460 -0.397 0.000 1.026 320 Y HN 0.359 nan 8.280 nan 0.000 0.549 321 Y N -0.644 119.675 120.300 0.031 0.000 2.397 321 Y HA 0.214 4.764 4.550 -0.000 0.000 0.292 321 Y C 0.753 176.580 175.900 -0.122 0.000 1.115 321 Y CA 0.550 58.627 58.100 -0.038 0.000 1.208 321 Y CB 0.266 38.754 38.460 0.046 0.000 1.046 321 Y HN -0.221 nan 8.280 nan 0.000 0.552 322 R N 0.120 120.655 120.500 0.058 0.000 2.754 322 R HA 0.223 4.563 4.340 0.000 0.000 0.255 322 R C -2.472 173.805 176.300 -0.037 0.000 1.723 322 R CA -1.267 54.819 56.100 -0.023 0.000 1.596 322 R CB 0.535 30.834 30.300 -0.001 0.000 1.424 322 R HN 0.063 nan 8.270 nan 0.000 0.662 323 P HA -0.134 nan 4.420 nan 0.000 0.219 323 P C 1.207 178.476 177.300 -0.052 0.000 1.146 323 P CA 1.410 64.468 63.100 -0.070 0.000 0.808 323 P CB 0.105 31.745 31.700 -0.100 0.000 0.779 324 T N -4.826 109.695 114.554 -0.055 0.000 3.160 324 T HA 0.079 4.429 4.350 0.000 0.000 0.257 324 T C 1.460 176.142 174.700 -0.030 0.000 1.147 324 T CA 0.527 62.601 62.100 -0.044 0.000 1.064 324 T CB -0.853 67.987 68.868 -0.046 0.000 0.949 324 T HN 0.055 nan 8.240 nan 0.000 0.526 325 M N 0.649 120.236 119.600 -0.022 0.000 2.356 325 M HA 0.302 4.782 4.480 0.000 0.000 0.262 325 M C 1.871 178.171 176.300 -0.001 0.000 1.097 325 M CA -0.053 55.243 55.300 -0.006 0.000 0.991 325 M CB 0.327 32.931 32.600 0.005 0.000 1.450 325 M HN 0.310 nan 8.290 nan 0.000 0.495 326 K N -0.410 119.985 120.400 -0.008 0.000 2.504 326 K HA -0.062 4.258 4.320 0.000 0.000 0.195 326 K C -0.016 176.581 176.600 -0.006 0.000 1.036 326 K CA 1.092 57.377 56.287 -0.003 0.000 0.984 326 K CB 0.105 32.598 32.500 -0.011 0.000 0.788 326 K HN 0.145 nan 8.250 nan 0.000 0.488 327 D N 0.593 120.987 120.400 -0.009 0.000 2.501 327 D HA 0.184 4.824 4.640 0.000 0.000 0.224 327 D C 0.049 176.344 176.300 -0.008 0.000 1.202 327 D CA -0.001 53.993 54.000 -0.011 0.000 0.829 327 D CB 0.282 41.072 40.800 -0.016 0.000 1.023 327 D HN 0.229 nan 8.370 nan 0.000 0.499 328 M N 0.208 119.806 119.600 -0.003 0.000 2.202 328 M HA 0.154 4.634 4.480 0.000 0.000 0.316 328 M C 1.058 177.356 176.300 -0.003 0.000 1.138 328 M CA 0.201 55.502 55.300 0.001 0.000 1.151 328 M CB 0.940 33.546 32.600 0.011 0.000 1.422 328 M HN -0.178 nan 8.290 nan 0.000 0.471 329 T N -0.788 113.762 114.554 -0.006 0.000 2.994 329 T HA 0.395 4.745 4.350 0.000 0.000 0.322 329 T C -0.192 174.507 174.700 -0.003 0.000 1.199 329 T CA -0.823 61.267 62.100 -0.016 0.000 0.945 329 T CB 0.985 69.834 68.868 -0.032 0.000 1.754 329 T HN 0.662 nan 8.240 nan 0.000 0.571 330 S N -0.898 114.797 115.700 -0.009 0.000 2.579 330 S HA 0.438 4.908 4.470 0.000 0.000 0.272 330 S C 0.619 175.218 174.600 -0.001 0.000 1.141 330 S CA -0.226 57.978 58.200 0.007 0.000 0.843 330 S CB 1.465 64.662 63.200 -0.006 0.000 1.122 330 S HN 0.762 nan 8.310 nan 0.000 0.468 331 S N 2.003 117.727 115.700 0.041 0.000 2.575 331 S HA 0.234 4.704 4.470 0.000 0.000 0.215 331 S C 0.343 174.950 174.600 0.011 0.000 0.966 331 S CA -0.124 58.096 58.200 0.033 0.000 0.911 331 S CB -0.540 62.752 63.200 0.153 0.000 0.780 331 S HN 0.551 nan 8.310 nan 0.000 0.514 332 N N 3.421 122.117 118.700 -0.007 0.000 2.503 332 N HA 0.264 5.004 4.740 0.000 0.000 0.267 332 N C -0.219 175.275 175.510 -0.027 0.000 1.214 332 N CA -0.267 52.768 53.050 -0.026 0.000 0.959 332 N CB 0.146 38.609 38.487 -0.040 0.000 1.142 332 N HN 0.228 nan 8.380 nan 0.000 0.455 333 N N 1.031 119.726 118.700 -0.009 0.000 2.345 333 N HA -0.066 4.674 4.740 0.000 0.000 0.243 333 N C 1.245 176.742 175.510 -0.022 0.000 1.246 333 N CA 0.085 53.138 53.050 0.005 0.000 0.863 333 N CB 0.364 38.877 38.487 0.044 0.000 1.096 333 N HN 0.583 nan 8.380 nan 0.000 0.446 334 I N -0.274 120.274 120.570 -0.036 0.000 2.916 334 I HA -0.147 4.023 4.170 0.000 0.000 0.267 334 I C 1.559 177.641 176.117 -0.058 0.000 1.263 334 I CA 1.088 62.352 61.300 -0.060 0.000 1.471 334 I CB -0.824 37.120 38.000 -0.093 0.000 1.089 334 I HN 0.492 nan 8.210 nan 0.000 0.468 335 T N -0.442 114.085 114.554 -0.045 0.000 3.007 335 T HA 0.149 4.499 4.350 0.000 0.000 0.270 335 T C 1.307 175.988 174.700 -0.031 0.000 1.107 335 T CA 0.609 62.678 62.100 -0.051 0.000 1.118 335 T CB -0.354 68.487 68.868 -0.045 0.000 0.889 335 T HN 0.469 nan 8.240 nan 0.000 0.506 336 A N 2.362 125.170 122.820 -0.020 0.000 3.168 336 A HA 0.466 4.786 4.320 0.000 0.000 0.260 336 A C 1.421 179.024 177.584 0.032 0.000 1.598 336 A CA -0.163 51.873 52.037 -0.002 0.000 1.285 336 A CB -0.888 18.096 19.000 -0.026 0.000 1.149 336 A HN 0.534 nan 8.150 nan 0.000 0.630 337 T N -3.203 111.374 114.554 0.038 0.000 3.223 337 T HA 0.416 4.766 4.350 0.000 0.000 0.259 337 T C 1.261 176.034 174.700 0.122 0.000 1.015 337 T CA 0.625 62.763 62.100 0.063 0.000 0.908 337 T CB -0.133 68.734 68.868 -0.000 0.000 1.054 337 T HN 1.680 nan 8.240 nan 0.000 0.567 338 G N 2.038 110.933 108.800 0.157 0.000 2.166 338 G HA2 -0.315 3.645 3.960 0.000 0.000 0.260 338 G HA3 -0.315 3.645 3.960 0.000 0.000 0.260 338 G C 0.554 175.544 174.900 0.149 0.000 0.986 338 G CA 0.377 45.588 45.100 0.185 0.000 0.683 338 G HN 0.539 nan 8.290 nan 0.000 0.527 339 D N 0.277 120.776 120.400 0.165 0.000 2.172 339 D HA -0.129 4.512 4.640 0.000 0.000 0.196 339 D C 2.383 178.778 176.300 0.159 0.000 0.999 339 D CA 1.955 56.098 54.000 0.237 0.000 0.856 339 D CB -0.803 40.129 40.800 0.219 0.000 0.934 339 D HN 0.629 nan 8.370 nan 0.000 0.453 340 G N 0.352 109.218 108.800 0.110 0.000 2.394 340 G HA2 -0.149 3.811 3.960 0.000 0.000 0.215 340 G HA3 -0.149 3.811 3.960 0.000 0.000 0.215 340 G C 1.882 176.813 174.900 0.052 0.000 1.165 340 G CA 0.543 45.689 45.100 0.076 0.000 0.784 340 G HN 0.252 nan 8.290 nan 0.000 0.535 341 V N 1.028 120.976 119.914 0.057 0.000 2.332 341 V HA -0.155 3.965 4.120 0.000 0.000 0.248 341 V C 2.926 179.017 176.094 -0.004 0.000 1.055 341 V CA 1.575 63.893 62.300 0.029 0.000 1.038 341 V CB -0.385 31.457 31.823 0.033 0.000 0.651 341 V HN 0.342 nan 8.190 nan 0.000 0.450 342 L N -1.481 119.741 121.223 -0.002 0.000 2.093 342 L HA -0.174 4.166 4.340 0.000 0.000 0.208 342 L C 2.484 179.291 176.870 -0.105 0.000 1.085 342 L CA 1.575 56.374 54.840 -0.068 0.000 0.755 342 L CB -0.426 41.586 42.059 -0.078 0.000 0.904 342 L HN 0.299 nan 8.230 nan 0.000 0.435 343 M N -0.786 118.780 119.600 -0.058 0.000 2.156 343 M HA -0.125 4.355 4.480 0.000 0.000 0.264 343 M C 2.516 178.785 176.300 -0.051 0.000 1.067 343 M CA 1.651 56.911 55.300 -0.066 0.000 1.131 343 M CB -0.375 32.224 32.600 -0.001 0.000 1.368 343 M HN 0.309 nan 8.290 nan 0.000 0.416 344 A N 0.450 123.254 122.820 -0.028 0.000 1.873 344 A HA -0.192 4.128 4.320 0.000 0.000 0.215 344 A C 2.119 179.680 177.584 -0.039 0.000 1.186 344 A CA 1.849 53.870 52.037 -0.027 0.000 0.616 344 A CB -0.646 18.344 19.000 -0.016 0.000 0.823 344 A HN 0.427 nan 8.150 nan 0.000 0.442 345 K N 0.120 120.493 120.400 -0.045 0.000 2.074 345 K HA -0.242 4.078 4.320 0.000 0.000 0.209 345 K C 2.066 178.628 176.600 -0.062 0.000 1.048 345 K CA 1.854 58.112 56.287 -0.049 0.000 0.926 345 K CB -0.187 32.281 32.500 -0.053 0.000 0.713 345 K HN 0.692 nan 8.250 nan 0.000 0.444 346 E N 1.078 121.227 120.200 -0.085 0.000 2.268 346 E HA -0.160 4.190 4.350 0.000 0.000 0.195 346 E C 1.701 178.259 176.600 -0.071 0.000 0.995 346 E CA 1.236 57.576 56.400 -0.100 0.000 0.836 346 E CB -0.191 29.419 29.700 -0.150 0.000 0.763 346 E HN 0.638 nan 8.360 nan 0.000 0.491 347 I N -4.110 116.429 120.570 -0.051 0.000 3.968 347 I HA 0.484 4.654 4.170 0.000 0.000 0.328 347 I C 1.190 177.306 176.117 -0.002 0.000 1.290 347 I CA 0.293 61.576 61.300 -0.028 0.000 1.163 347 I CB 1.005 38.989 38.000 -0.027 0.000 1.024 347 I HN 0.111 nan 8.210 nan 0.000 0.413 348 G N 1.488 110.278 108.800 -0.015 0.000 2.145 348 G HA2 -0.034 3.926 3.960 0.000 0.000 0.145 348 G HA3 -0.034 3.926 3.960 0.000 0.000 0.145 348 G C 0.281 175.170 174.900 -0.019 0.000 1.017 348 G CA -0.264 44.831 45.100 -0.009 0.000 0.682 348 G HN 0.783 nan 8.290 nan 0.000 0.504 349 A N 0.350 123.154 122.820 -0.025 0.000 2.386 349 A HA 0.765 5.085 4.320 0.000 0.000 0.248 349 A C 1.116 178.684 177.584 -0.027 0.000 1.082 349 A CA 0.864 52.882 52.037 -0.032 0.000 0.789 349 A CB 0.382 19.361 19.000 -0.034 0.000 1.025 349 A HN 1.940 nan 8.150 nan 0.000 0.490 350 S N 1.958 117.641 115.700 -0.028 0.000 2.669 350 S HA 0.761 5.231 4.470 0.000 0.000 0.270 350 S C 0.020 174.610 174.600 -0.017 0.000 1.225 350 S CA -0.651 57.537 58.200 -0.020 0.000 0.991 350 S CB 0.669 63.857 63.200 -0.020 0.000 0.987 350 S HN 0.590 nan 8.310 nan 0.000 0.552 351 M N 1.141 120.736 119.600 -0.008 0.000 2.716 351 M HA 0.522 5.002 4.480 0.000 0.000 0.307 351 M C -0.578 175.726 176.300 0.008 0.000 1.223 351 M CA -0.375 54.923 55.300 -0.003 0.000 0.871 351 M CB 1.771 34.365 32.600 -0.011 0.000 1.739 351 M HN 0.768 nan 8.290 nan 0.000 0.475 352 T N 0.274 114.840 114.554 0.019 0.000 2.863 352 T HA 0.319 4.669 4.350 0.000 0.000 0.285 352 T C -0.640 174.112 174.700 0.087 0.000 1.009 352 T CA -0.292 61.831 62.100 0.039 0.000 0.989 352 T CB 1.052 69.928 68.868 0.014 0.000 1.004 352 T HN 0.695 nan 8.240 nan 0.000 0.455 353 D N 0.940 121.430 120.400 0.150 0.000 2.733 353 D HA -0.160 4.480 4.640 0.000 0.000 0.232 353 D C 0.971 177.416 176.300 0.242 0.000 1.161 353 D CA 0.257 54.436 54.000 0.298 0.000 0.653 353 D CB -0.859 40.109 40.800 0.280 0.000 1.052 353 D HN 0.475 nan 8.370 nan 0.000 0.424 354 I N 1.172 121.768 120.570 0.042 0.000 2.264 354 I HA -0.249 3.921 4.170 0.000 0.000 0.248 354 I C 1.698 177.612 176.117 -0.339 0.000 1.111 354 I CA 1.898 63.114 61.300 -0.140 0.000 1.382 354 I CB 0.085 37.922 38.000 -0.272 0.000 1.060 354 I HN 0.063 nan 8.210 nan 0.000 0.418 355 D N -1.769 118.376 120.400 -0.425 0.000 2.328 355 D HA -0.141 4.499 4.640 0.000 0.000 0.226 355 D C 0.070 176.178 176.300 -0.321 0.000 1.066 355 D CA -0.236 53.468 54.000 -0.493 0.000 0.861 355 D CB -1.025 39.518 40.800 -0.429 0.000 0.912 355 D HN 0.339 nan 8.370 nan 0.000 0.521 356 W N 1.151 122.402 121.300 -0.081 0.000 2.437 356 W HA 0.383 5.043 4.660 -0.000 0.000 0.312 356 W C -0.308 176.196 176.519 -0.024 0.000 1.242 356 W CA -0.531 56.770 57.345 -0.074 0.000 1.340 356 W CB 0.954 30.363 29.460 -0.085 0.000 1.327 356 W HN -0.312 nan 8.180 nan 0.000 0.476 357 V N 3.915 123.897 119.914 0.114 0.000 2.604 357 V HA 0.314 4.434 4.120 0.000 0.000 0.305 357 V C -0.197 175.967 176.094 0.117 0.000 1.043 357 V CA -1.294 61.039 62.300 0.054 0.000 0.888 357 V CB 1.600 33.417 31.823 -0.009 0.000 0.995 357 V HN 0.425 nan 8.190 nan 0.000 0.429 358 Q N 2.659 122.536 119.800 0.129 0.000 2.271 358 Q HA 0.763 5.103 4.340 0.000 0.000 0.258 358 Q C -0.601 175.490 176.000 0.151 0.000 0.936 358 Q CA -0.432 55.465 55.803 0.158 0.000 0.909 358 Q CB 1.800 30.652 28.738 0.189 0.000 1.253 358 Q HN 0.957 nan 8.270 nan 0.000 0.440 359 A N 3.131 126.025 122.820 0.124 0.000 2.350 359 A HA 0.530 4.850 4.320 0.000 0.000 0.318 359 A C -1.728 175.924 177.584 0.114 0.000 1.132 359 A CA -0.618 51.491 52.037 0.120 0.000 0.811 359 A CB 1.216 20.256 19.000 0.068 0.000 1.313 359 A HN 0.922 nan 8.150 nan 0.000 0.454 360 H N 1.066 120.129 119.070 -0.011 0.000 2.495 360 H HA 0.523 5.079 4.556 0.000 0.000 0.348 360 H C -2.068 173.235 175.328 -0.043 0.000 1.113 360 H CA -1.864 54.141 56.048 -0.071 0.000 1.195 360 H CB 2.203 31.854 29.762 -0.184 0.000 1.521 360 H HN 0.282 nan 8.280 nan 0.000 0.509 361 P HA -0.065 nan 4.420 nan 0.000 0.223 361 P C -0.194 177.031 177.300 -0.124 0.000 1.151 361 P CA 0.971 63.926 63.100 -0.242 0.000 0.787 361 P CB 0.298 31.847 31.700 -0.252 0.000 0.788 362 T N -2.787 111.731 114.554 -0.060 0.000 3.296 362 T HA 0.460 4.811 4.350 0.000 0.000 0.333 362 T C -0.562 174.268 174.700 0.216 0.000 1.280 362 T CA -0.643 61.515 62.100 0.098 0.000 1.558 362 T CB -0.211 68.698 68.868 0.069 0.000 0.929 362 T HN -0.290 nan 8.240 nan 0.000 0.596 363 V N 1.938 121.929 119.914 0.128 0.000 2.532 363 V HA 0.768 4.888 4.120 0.000 0.000 0.295 363 V C 1.297 177.357 176.094 -0.056 0.000 1.041 363 V CA -0.680 61.626 62.300 0.009 0.000 0.926 363 V CB 1.719 33.545 31.823 0.004 0.000 0.992 363 V HN 0.975 nan 8.190 nan 0.000 0.457 364 G N 2.222 110.956 108.800 -0.110 0.000 2.299 364 G HA2 0.097 4.057 3.960 0.000 0.000 0.256 364 G HA3 0.097 4.057 3.960 0.000 0.000 0.256 364 G C 0.679 175.506 174.900 -0.120 0.000 1.259 364 G CA -0.064 44.962 45.100 -0.124 0.000 0.943 364 G HN 0.876 nan 8.290 nan 0.000 0.479 365 K N 1.382 121.690 120.400 -0.153 0.000 2.025 365 K HA -0.086 4.234 4.320 0.000 0.000 0.207 365 K C 1.227 177.737 176.600 -0.151 0.000 1.049 365 K CA 1.437 57.617 56.287 -0.178 0.000 0.933 365 K CB 0.115 32.428 32.500 -0.312 0.000 0.714 365 K HN 0.464 nan 8.250 nan 0.000 0.438 366 D N -0.297 120.023 120.400 -0.133 0.000 2.348 366 D HA -0.009 4.631 4.640 0.000 0.000 0.211 366 D C -0.049 176.203 176.300 -0.079 0.000 0.998 366 D CA 0.445 54.395 54.000 -0.084 0.000 0.873 366 D CB 0.761 41.547 40.800 -0.024 0.000 0.925 366 D HN 0.038 nan 8.370 nan 0.000 0.524 367 S N 0.033 115.675 115.700 -0.096 0.000 2.668 367 S HA 0.281 4.751 4.470 0.000 0.000 0.277 367 S C -0.617 173.892 174.600 -0.151 0.000 1.170 367 S CA -0.835 57.286 58.200 -0.131 0.000 0.994 367 S CB 0.855 63.996 63.200 -0.098 0.000 1.051 367 S HN -0.091 nan 8.310 nan 0.000 0.484 368 R N 4.289 124.681 120.500 -0.180 0.000 4.154 368 R HA 0.325 4.665 4.340 0.000 0.000 0.186 368 R C -0.399 175.806 176.300 -0.157 0.000 1.750 368 R CA 0.283 56.292 56.100 -0.152 0.000 1.431 368 R CB -0.600 29.619 30.300 -0.134 0.000 1.383 368 R HN 0.539 nan 8.270 nan 0.000 0.788 369 I N 1.900 122.378 120.570 -0.154 0.000 2.509 369 I HA 0.207 4.377 4.170 0.000 0.000 0.293 369 I C 0.222 176.232 176.117 -0.178 0.000 1.020 369 I CA -1.132 60.084 61.300 -0.141 0.000 1.088 369 I CB 2.196 40.140 38.000 -0.094 0.000 1.267 369 I HN 0.213 nan 8.210 nan 0.000 0.430 370 L N 6.898 128.005 121.223 -0.193 0.000 2.562 370 L HA 0.126 4.466 4.340 0.000 0.000 0.271 370 L C -0.256 176.473 176.870 -0.235 0.000 1.167 370 L CA 0.132 54.774 54.840 -0.330 0.000 0.917 370 L CB -0.118 41.669 42.059 -0.453 0.000 1.187 370 L HN 0.409 nan 8.230 nan 0.000 0.482 371 I N 3.267 123.713 120.570 -0.208 0.000 2.308 371 I HA 0.013 4.183 4.170 0.000 0.000 0.293 371 I C 0.986 177.178 176.117 0.124 0.000 1.078 371 I CA 0.332 61.535 61.300 -0.161 0.000 1.292 371 I CB 1.056 38.927 38.000 -0.214 0.000 1.423 371 I HN 0.610 nan 8.210 nan 0.000 0.493 372 S N 5.163 120.984 115.700 0.202 0.000 2.558 372 S HA -0.076 4.394 4.470 0.000 0.000 0.287 372 S C 1.545 176.242 174.600 0.162 0.000 1.321 372 S CA -0.006 58.304 58.200 0.185 0.000 1.048 372 S CB 0.493 63.791 63.200 0.163 0.000 0.844 372 S HN 0.800 nan 8.310 nan 0.000 0.512 373 E N 2.563 122.843 120.200 0.133 0.000 2.208 373 E HA -0.143 4.207 4.350 0.000 0.000 0.193 373 E C 1.694 178.322 176.600 0.047 0.000 0.988 373 E CA 1.490 57.928 56.400 0.065 0.000 0.828 373 E CB -0.970 28.742 29.700 0.021 0.000 0.763 373 E HN 0.879 nan 8.360 nan 0.000 0.478 374 T N -0.383 114.198 114.554 0.044 0.000 2.822 374 T HA -0.157 4.193 4.350 0.000 0.000 0.270 374 T C 2.040 176.748 174.700 0.014 0.000 1.064 374 T CA 1.357 63.470 62.100 0.021 0.000 1.131 374 T CB -0.745 68.127 68.868 0.007 0.000 0.858 374 T HN 0.074 nan 8.240 nan 0.000 0.483 375 V N 1.855 121.790 119.914 0.036 0.000 2.255 375 V HA -0.216 3.904 4.120 0.000 0.000 0.247 375 V C 3.056 179.169 176.094 0.032 0.000 1.051 375 V CA 2.182 64.492 62.300 0.017 0.000 1.018 375 V CB -0.717 31.164 31.823 0.096 0.000 0.641 375 V HN 0.480 nan 8.190 nan 0.000 0.445 376 R N 0.130 120.664 120.500 0.058 0.000 2.083 376 R HA -0.136 4.204 4.340 0.000 0.000 0.237 376 R C 2.530 178.854 176.300 0.039 0.000 1.137 376 R CA 1.600 57.730 56.100 0.051 0.000 0.951 376 R CB -1.059 29.261 30.300 0.033 0.000 0.851 376 R HN 0.600 nan 8.270 nan 0.000 0.434 377 G N 0.613 109.429 108.800 0.028 0.000 2.475 377 G HA2 -0.240 3.720 3.960 0.000 0.000 0.220 377 G HA3 -0.240 3.720 3.960 0.000 0.000 0.220 377 G C 1.314 176.229 174.900 0.025 0.000 1.125 377 G CA 1.377 46.492 45.100 0.024 0.000 0.755 377 G HN 0.355 nan 8.290 nan 0.000 0.565 378 V N -2.879 117.041 119.914 0.011 0.000 3.647 378 V HA 0.657 4.777 4.120 0.000 0.000 0.279 378 V C 1.538 177.647 176.094 0.026 0.000 1.314 378 V CA 0.763 63.066 62.300 0.004 0.000 1.125 378 V CB -0.132 31.673 31.823 -0.030 0.000 0.907 378 V HN 0.730 nan 8.190 nan 0.000 0.434 379 G N -0.603 108.227 108.800 0.050 0.000 3.509 379 G HA2 0.185 4.145 3.960 0.000 0.000 0.220 379 G HA3 0.185 4.145 3.960 0.000 0.000 0.220 379 G C 0.465 175.411 174.900 0.077 0.000 0.951 379 G CA 0.079 45.234 45.100 0.092 0.000 0.844 379 G HN 1.067 nan 8.290 nan 0.000 0.568 380 A N 0.404 123.275 122.820 0.085 0.000 2.507 380 A HA 0.607 4.927 4.320 0.000 0.000 0.235 380 A C 0.480 178.087 177.584 0.039 0.000 1.070 380 A CA 0.515 52.645 52.037 0.156 0.000 0.768 380 A CB 0.726 19.883 19.000 0.260 0.000 1.011 380 A HN 0.972 nan 8.150 nan 0.000 0.502 381 V N 3.217 123.118 119.914 -0.022 0.000 2.612 381 V HA 0.480 4.601 4.120 0.000 0.000 0.301 381 V C 0.318 176.410 176.094 -0.002 0.000 1.046 381 V CA -0.408 61.816 62.300 -0.126 0.000 0.946 381 V CB 1.610 33.259 31.823 -0.290 0.000 1.003 381 V HN 0.983 nan 8.190 nan 0.000 0.459 382 M N 3.925 123.506 119.600 -0.032 0.000 2.598 382 M HA 0.805 5.285 4.480 0.000 0.000 0.317 382 M C -1.725 174.612 176.300 0.061 0.000 1.179 382 M CA -0.466 54.844 55.300 0.018 0.000 0.936 382 M CB 2.079 34.628 32.600 -0.084 0.000 1.713 382 M HN 0.486 nan 8.290 nan 0.000 0.460 383 V N 3.022 123.111 119.914 0.291 0.000 3.077 383 V HA 0.320 4.440 4.120 0.000 0.000 0.299 383 V C -1.115 175.246 176.094 0.446 0.000 1.276 383 V CA -0.825 61.694 62.300 0.366 0.000 0.993 383 V CB 2.650 34.612 31.823 0.232 0.000 1.076 383 V HN 1.089 nan 8.190 nan 0.000 0.434 384 N N 3.466 122.328 118.700 0.269 0.000 2.366 384 N HA 0.233 4.973 4.740 0.000 0.000 0.277 384 N C 0.949 176.513 175.510 0.090 0.000 1.275 384 N CA -0.089 52.930 53.050 -0.052 0.000 0.964 384 N CB 0.277 38.571 38.487 -0.321 0.000 1.167 384 N HN 0.670 nan 8.380 nan 0.000 0.568 385 K N -1.024 119.300 120.400 -0.128 0.000 2.147 385 K HA -0.144 4.176 4.320 0.000 0.000 0.205 385 K C -0.249 176.437 176.600 0.144 0.000 1.049 385 K CA 1.463 57.784 56.287 0.058 0.000 0.936 385 K CB -0.273 32.035 32.500 -0.320 0.000 0.722 385 K HN 0.552 nan 8.250 nan 0.000 0.446 386 D N -0.297 120.123 120.400 0.033 0.000 2.328 386 D HA 0.075 4.715 4.640 0.000 0.000 0.226 386 D C 0.739 177.063 176.300 0.040 0.000 1.066 386 D CA 0.868 54.886 54.000 0.030 0.000 0.861 386 D CB 0.562 41.362 40.800 0.001 0.000 0.912 386 D HN 0.533 nan 8.370 nan 0.000 0.521 387 G N 1.034 109.883 108.800 0.081 0.000 2.132 387 G HA2 -0.235 3.725 3.960 0.000 0.000 0.234 387 G HA3 -0.235 3.725 3.960 0.000 0.000 0.234 387 G C 0.040 175.000 174.900 0.099 0.000 0.989 387 G CA -0.501 44.642 45.100 0.071 0.000 0.676 387 G HN 0.203 nan 8.290 nan 0.000 0.522 388 N N 0.158 118.934 118.700 0.127 0.000 2.405 388 N HA 0.456 5.196 4.740 0.000 0.000 0.299 388 N C 0.714 176.385 175.510 0.268 0.000 1.075 388 N CA -0.602 52.553 53.050 0.175 0.000 0.884 388 N CB 1.097 39.676 38.487 0.152 0.000 1.194 388 N HN 0.323 nan 8.380 nan 0.000 0.491 389 R N 0.660 121.327 120.500 0.278 0.000 2.774 389 R HA 0.132 4.472 4.340 0.000 0.000 0.269 389 R C 0.250 176.586 176.300 0.061 0.000 1.068 389 R CA 0.462 56.669 56.100 0.178 0.000 1.180 389 R CB 0.325 30.753 30.300 0.214 0.000 1.077 389 R HN 0.707 nan 8.270 nan 0.000 0.513 390 F N -1.491 117.981 119.950 -0.797 0.000 3.169 390 F HA 0.479 5.006 4.527 0.000 0.000 0.342 390 F C -0.653 174.511 175.800 -1.061 0.000 1.268 390 F CA -0.641 56.815 58.000 -0.907 0.000 0.940 390 F CB 0.169 38.988 39.000 -0.301 0.000 1.561 390 F HN 0.356 nan 8.300 nan 0.000 0.495 391 I N -0.111 119.513 120.570 -1.576 0.000 2.214 391 I HA 0.175 4.345 4.170 0.000 0.000 0.316 391 I C -0.476 175.349 176.117 -0.485 0.000 2.419 391 I CA -0.537 60.290 61.300 -0.788 0.000 0.936 391 I CB 1.477 39.209 38.000 -0.448 0.000 1.835 391 I HN 0.066 nan 8.210 nan 0.000 0.655 392 S N 3.008 118.622 115.700 -0.144 0.000 2.599 392 S HA -0.033 4.437 4.470 0.000 0.000 0.303 392 S C 0.807 175.329 174.600 -0.130 0.000 1.267 392 S CA 0.684 58.848 58.200 -0.061 0.000 1.055 392 S CB 0.649 63.846 63.200 -0.005 0.000 0.790 392 S HN 0.608 nan 8.310 nan 0.000 0.500 393 E N 3.143 123.300 120.200 -0.072 0.000 2.299 393 E HA 0.104 4.454 4.350 0.000 0.000 0.193 393 E C 0.871 177.447 176.600 -0.039 0.000 0.998 393 E CA 0.658 57.015 56.400 -0.072 0.000 0.851 393 E CB -0.021 29.668 29.700 -0.018 0.000 0.795 393 E HN 0.659 nan 8.360 nan 0.000 0.492 394 L N 1.554 122.769 121.223 -0.014 0.000 2.737 394 L HA 0.198 4.538 4.340 0.000 0.000 0.236 394 L C 0.138 176.994 176.870 -0.023 0.000 1.219 394 L CA -0.269 54.565 54.840 -0.010 0.000 1.021 394 L CB -0.941 41.124 42.059 0.010 0.000 1.291 394 L HN 0.039 nan 8.230 nan 0.000 0.470 395 T N -1.101 113.427 114.554 -0.043 0.000 2.701 395 T HA 0.106 4.456 4.350 0.000 0.000 0.303 395 T C 0.877 175.552 174.700 -0.041 0.000 1.030 395 T CA -0.486 61.589 62.100 -0.043 0.000 1.010 395 T CB 0.329 69.161 68.868 -0.060 0.000 1.007 395 T HN 0.313 nan 8.240 nan 0.000 0.532 396 T N -0.383 114.151 114.554 -0.033 0.000 2.926 396 T HA 0.217 4.567 4.350 0.000 0.000 0.307 396 T C 1.402 176.073 174.700 -0.048 0.000 1.059 396 T CA -0.841 61.240 62.100 -0.031 0.000 1.122 396 T CB 0.660 69.519 68.868 -0.016 0.000 0.972 396 T HN 0.551 nan 8.240 nan 0.000 0.545 397 R N 1.820 122.285 120.500 -0.058 0.000 2.168 397 R HA -0.220 4.120 4.340 0.000 0.000 0.242 397 R C 2.235 178.498 176.300 -0.061 0.000 1.123 397 R CA 2.486 58.533 56.100 -0.088 0.000 0.928 397 R CB -0.832 29.416 30.300 -0.087 0.000 0.873 397 R HN 0.866 nan 8.270 nan 0.000 0.434 398 D N 1.010 121.393 120.400 -0.028 0.000 2.127 398 D HA -0.244 4.396 4.640 0.000 0.000 0.190 398 D C 1.633 177.926 176.300 -0.011 0.000 1.000 398 D CA 1.661 55.655 54.000 -0.009 0.000 0.839 398 D CB -0.470 40.337 40.800 0.013 0.000 0.955 398 D HN 0.327 nan 8.370 nan 0.000 0.446 399 K N 0.972 121.364 120.400 -0.013 0.000 2.057 399 K HA -0.042 4.278 4.320 0.000 0.000 0.207 399 K C 2.469 179.060 176.600 -0.014 0.000 1.049 399 K CA 1.177 57.458 56.287 -0.010 0.000 0.931 399 K CB -0.241 32.252 32.500 -0.013 0.000 0.714 399 K HN 0.165 nan 8.250 nan 0.000 0.440 400 A N 1.472 124.269 122.820 -0.037 0.000 1.892 400 A HA -0.237 4.083 4.320 0.000 0.000 0.218 400 A C 2.246 179.835 177.584 0.008 0.000 1.188 400 A CA 2.296 54.311 52.037 -0.038 0.000 0.631 400 A CB -0.778 18.177 19.000 -0.076 0.000 0.822 400 A HN 0.258 nan 8.150 nan 0.000 0.447 401 S N -0.104 115.588 115.700 -0.013 0.000 2.353 401 S HA -0.225 4.245 4.470 0.000 0.000 0.222 401 S C 1.771 176.380 174.600 0.015 0.000 1.035 401 S CA 1.670 59.870 58.200 -0.000 0.000 1.025 401 S CB -0.604 62.588 63.200 -0.013 0.000 0.902 401 S HN 0.763 nan 8.310 nan 0.000 0.440 402 D N 1.558 121.965 120.400 0.012 0.000 2.087 402 D HA -0.087 4.553 4.640 0.000 0.000 0.192 402 D C 2.082 178.403 176.300 0.035 0.000 0.993 402 D CA 1.506 55.514 54.000 0.013 0.000 0.828 402 D CB -0.523 40.283 40.800 0.011 0.000 0.968 402 D HN 0.270 nan 8.370 nan 0.000 0.448 403 A N 0.407 123.269 122.820 0.071 0.000 1.882 403 A HA -0.293 4.027 4.320 0.000 0.000 0.220 403 A C 2.503 180.209 177.584 0.205 0.000 1.253 403 A CA 2.414 54.556 52.037 0.174 0.000 0.664 403 A CB -1.340 17.771 19.000 0.185 0.000 0.838 403 A HN 0.464 nan 8.150 nan 0.000 0.460 404 I N -0.714 119.987 120.570 0.219 0.000 2.163 404 I HA -0.275 3.895 4.170 0.000 0.000 0.243 404 I C 2.410 178.473 176.117 -0.090 0.000 1.085 404 I CA 1.451 62.796 61.300 0.075 0.000 1.347 404 I CB -0.368 37.691 38.000 0.099 0.000 1.044 404 I HN 0.308 nan 8.210 nan 0.000 0.408 405 L N 0.344 121.542 121.223 -0.042 0.000 2.265 405 L HA -0.176 4.164 4.340 0.000 0.000 0.215 405 L C 1.793 178.608 176.870 -0.091 0.000 1.117 405 L CA 1.164 55.966 54.840 -0.063 0.000 0.782 405 L CB -0.381 41.657 42.059 -0.034 0.000 0.914 405 L HN 0.154 nan 8.230 nan 0.000 0.441 406 K N -0.273 120.075 120.400 -0.088 0.000 2.630 406 K HA 0.013 4.333 4.320 0.000 0.000 0.204 406 K C 0.021 176.504 176.600 -0.195 0.000 1.024 406 K CA 0.062 56.285 56.287 -0.106 0.000 1.157 406 K CB 0.122 32.590 32.500 -0.054 0.000 0.899 406 K HN 0.188 nan 8.250 nan 0.000 0.501 407 Q N 0.098 119.719 119.800 -0.299 0.000 2.378 407 Q HA 0.329 4.669 4.340 0.000 0.000 0.276 407 Q C -2.593 173.189 176.000 -0.364 0.000 1.083 407 Q CA -2.662 52.887 55.803 -0.423 0.000 0.856 407 Q CB 0.856 29.144 28.738 -0.749 0.000 1.383 407 Q HN -0.073 nan 8.270 nan 0.000 0.458 408 P HA -0.017 nan 4.420 nan 0.000 0.258 408 P C 0.510 177.537 177.300 -0.456 0.000 1.187 408 P CA 1.153 64.058 63.100 -0.325 0.000 0.767 408 P CB -0.085 31.448 31.700 -0.279 0.000 0.770 409 G N 3.300 111.933 108.800 -0.278 0.000 2.162 409 G HA2 -0.333 3.627 3.960 0.000 0.000 0.260 409 G HA3 -0.333 3.627 3.960 0.000 0.000 0.260 409 G C 0.413 175.232 174.900 -0.135 0.000 0.976 409 G CA 0.186 45.175 45.100 -0.184 0.000 0.655 409 G HN 0.564 nan 8.290 nan 0.000 0.533 410 Q N -2.054 117.614 119.800 -0.219 0.000 2.416 410 Q HA -0.219 4.121 4.340 0.000 0.000 0.319 410 Q C 0.243 176.210 176.000 -0.054 0.000 1.318 410 Q CA 1.436 57.151 55.803 -0.147 0.000 0.915 410 Q CB -1.905 26.791 28.738 -0.070 0.000 1.184 410 Q HN 1.639 nan 8.270 nan 0.000 0.444 411 F N -2.895 116.930 119.950 -0.209 0.000 2.692 411 F HA 0.923 5.450 4.527 0.000 0.000 0.320 411 F C -0.689 174.945 175.800 -0.278 0.000 1.123 411 F CA -0.695 57.157 58.000 -0.247 0.000 0.961 411 F CB 0.970 39.778 39.000 -0.321 0.000 1.383 411 F HN -0.072 nan 8.300 nan 0.000 0.483 412 A N -0.199 122.677 122.820 0.093 0.000 2.524 412 A HA 0.778 5.098 4.320 0.000 0.000 0.289 412 A C -2.540 175.052 177.584 0.014 0.000 1.248 412 A CA -0.872 51.200 52.037 0.059 0.000 0.712 412 A CB 0.824 19.993 19.000 0.282 0.000 1.312 412 A HN 0.820 nan 8.150 nan 0.000 0.441 413 W N 0.145 121.586 121.300 0.236 0.000 2.475 413 W HA 0.640 5.300 4.660 0.000 0.000 0.317 413 W C -0.434 176.159 176.519 0.123 0.000 1.046 413 W CA -0.206 57.231 57.345 0.154 0.000 1.215 413 W CB 1.337 30.857 29.460 0.100 0.000 1.335 413 W HN 0.396 nan 8.180 nan 0.000 0.471 414 I N 4.798 125.563 120.570 0.324 0.000 2.395 414 I HA 0.390 4.560 4.170 0.000 0.000 0.289 414 I C 0.004 176.257 176.117 0.227 0.000 1.023 414 I CA -0.425 61.035 61.300 0.267 0.000 1.350 414 I CB 0.596 38.755 38.000 0.266 0.000 1.409 414 I HN 0.289 nan 8.210 nan 0.000 0.507 415 I N 6.860 127.533 120.570 0.173 0.000 2.656 415 I HA 0.482 4.652 4.170 0.000 0.000 0.292 415 I C -1.162 175.018 176.117 0.104 0.000 1.144 415 I CA -0.456 60.834 61.300 -0.016 0.000 1.038 415 I CB 2.010 40.022 38.000 0.020 0.000 1.244 415 I HN 0.522 nan 8.210 nan 0.000 0.420 416 F N 3.560 123.640 119.950 0.216 0.000 2.817 416 F HA 0.633 5.160 4.527 0.000 0.000 0.317 416 F C -1.380 174.649 175.800 0.382 0.000 1.168 416 F CA -1.069 57.065 58.000 0.224 0.000 0.911 416 F CB 0.444 39.552 39.000 0.180 0.000 1.337 416 F HN 0.393 nan 8.300 nan 0.000 0.464 417 D N -0.487 120.301 120.400 0.646 0.000 2.627 417 D HA 0.278 4.918 4.640 0.000 0.000 0.259 417 D C -0.221 176.414 176.300 0.558 0.000 1.164 417 D CA -0.459 53.849 54.000 0.515 0.000 1.087 417 D CB 0.937 41.955 40.800 0.364 0.000 1.217 417 D HN 0.760 nan 8.370 nan 0.000 0.630 418 N N -1.394 117.508 118.700 0.337 0.000 2.331 418 N HA -0.137 4.603 4.740 0.000 0.000 0.180 418 N C 1.571 177.225 175.510 0.239 0.000 1.019 418 N CA 0.647 53.889 53.050 0.320 0.000 0.881 418 N CB 0.146 38.704 38.487 0.118 0.000 0.972 418 N HN 0.361 nan 8.380 nan 0.000 0.435 419 Q N 0.422 120.333 119.800 0.184 0.000 2.084 419 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 419 Q C 2.135 178.199 176.000 0.106 0.000 0.978 419 Q CA 1.152 57.033 55.803 0.129 0.000 0.844 419 Q CB -0.173 28.634 28.738 0.115 0.000 0.898 419 Q HN 0.408 nan 8.270 nan 0.000 0.426 420 L N -0.374 120.924 121.223 0.125 0.000 2.056 420 L HA -0.190 4.150 4.340 0.000 0.000 0.207 420 L C 2.377 179.173 176.870 -0.124 0.000 1.078 420 L CA 1.215 56.040 54.840 -0.025 0.000 0.749 420 L CB -0.301 41.697 42.059 -0.102 0.000 0.901 420 L HN 0.169 nan 8.230 nan 0.000 0.433 421 Y N 0.947 121.164 120.300 -0.138 0.000 2.081 421 Y HA -0.358 4.192 4.550 0.000 0.000 0.280 421 Y C 2.387 178.197 175.900 -0.149 0.000 1.163 421 Y CA 2.244 60.205 58.100 -0.231 0.000 1.135 421 Y CB -0.123 38.226 38.460 -0.185 0.000 0.970 421 Y HN 0.127 nan 8.280 nan 0.000 0.498 422 K N -0.239 120.267 120.400 0.177 0.000 2.288 422 K HA -0.123 4.197 4.320 0.000 0.000 0.201 422 K C 2.040 178.628 176.600 -0.019 0.000 1.048 422 K CA 1.016 57.357 56.287 0.091 0.000 0.956 422 K CB -0.067 32.505 32.500 0.119 0.000 0.746 422 K HN 0.208 nan 8.250 nan 0.000 0.461 423 K N 0.755 121.129 120.400 -0.044 0.000 2.365 423 K HA 0.060 4.380 4.320 0.000 0.000 0.197 423 K C -0.292 176.235 176.600 -0.122 0.000 1.042 423 K CA 0.217 56.465 56.287 -0.064 0.000 0.987 423 K CB 0.467 32.943 32.500 -0.040 0.000 0.779 423 K HN 0.031 nan 8.250 nan 0.000 0.484 424 A N 1.887 124.581 122.820 -0.209 0.000 2.409 424 A HA 0.191 4.512 4.320 0.000 0.000 0.300 424 A C 0.528 177.916 177.584 -0.326 0.000 1.273 424 A CA -0.741 51.146 52.037 -0.250 0.000 0.774 424 A CB 0.797 19.626 19.000 -0.285 0.000 1.144 424 A HN 0.259 nan 8.150 nan 0.000 0.472 425 K N 3.097 123.346 120.400 -0.251 0.000 2.211 425 K HA -0.166 4.154 4.320 0.000 0.000 0.203 425 K C 1.572 177.976 176.600 -0.327 0.000 1.050 425 K CA 1.695 57.825 56.287 -0.263 0.000 0.945 425 K CB -0.458 31.952 32.500 -0.150 0.000 0.732 425 K HN 0.802 nan 8.250 nan 0.000 0.451 426 M N 0.126 119.515 119.600 -0.351 0.000 2.229 426 M HA -0.044 4.436 4.480 0.000 0.000 0.264 426 M C 1.754 177.543 176.300 -0.852 0.000 1.063 426 M CA 1.224 56.206 55.300 -0.530 0.000 1.114 426 M CB -0.473 31.879 32.600 -0.414 0.000 1.387 426 M HN -0.085 nan 8.290 nan 0.000 0.420 427 V N 2.366 121.923 119.914 -0.595 0.000 2.568 427 V HA -0.244 3.876 4.120 0.000 0.000 0.253 427 V C 2.896 178.691 176.094 -0.499 0.000 1.072 427 V CA 2.414 64.444 62.300 -0.450 0.000 1.084 427 V CB -1.002 30.479 31.823 -0.570 0.000 0.676 427 V HN 0.697 nan 8.190 nan 0.000 0.469 428 R N -0.115 119.998 120.500 -0.646 0.000 2.173 428 R HA 0.107 4.447 4.340 0.000 0.000 0.208 428 R C 2.246 178.209 176.300 -0.561 0.000 1.035 428 R CA 1.140 56.815 56.100 -0.708 0.000 1.004 428 R CB -0.816 28.997 30.300 -0.811 0.000 0.917 428 R HN 0.338 nan 8.270 nan 0.000 0.462 429 G N 1.393 110.019 108.800 -0.291 0.000 2.491 429 G HA2 -0.307 3.653 3.960 0.000 0.000 0.218 429 G HA3 -0.307 3.653 3.960 0.000 0.000 0.218 429 G C 0.788 175.696 174.900 0.013 0.000 1.180 429 G CA 0.949 46.017 45.100 -0.052 0.000 0.774 429 G HN 0.311 nan 8.290 nan 0.000 0.562 430 Y N 0.977 121.294 120.300 0.028 0.000 2.274 430 Y HA -0.030 4.520 4.550 0.000 0.000 0.290 430 Y C 2.490 178.463 175.900 0.121 0.000 1.145 430 Y CA 0.498 58.657 58.100 0.099 0.000 1.203 430 Y CB -0.832 37.692 38.460 0.107 0.000 0.984 430 Y HN 0.203 nan 8.280 nan 0.000 0.533 431 D N -0.793 119.700 120.400 0.154 0.000 2.097 431 D HA -0.161 4.479 4.640 0.000 0.000 0.195 431 D C 1.855 178.226 176.300 0.118 0.000 0.989 431 D CA 1.646 55.724 54.000 0.129 0.000 0.827 431 D CB -0.297 40.556 40.800 0.088 0.000 0.966 431 D HN 0.495 nan 8.370 nan 0.000 0.456 432 H N -0.425 118.762 119.070 0.194 0.000 2.353 432 H HA -0.057 4.499 4.556 0.000 0.000 0.298 432 H C 1.776 177.305 175.328 0.334 0.000 1.103 432 H CA 0.790 56.953 56.048 0.193 0.000 1.293 432 H CB -0.115 29.722 29.762 0.125 0.000 1.372 432 H HN 0.149 nan 8.280 nan 0.000 0.501 433 L N 0.702 122.209 121.223 0.473 0.000 2.675 433 L HA -0.042 4.298 4.340 0.000 0.000 0.238 433 L C 0.116 177.265 176.870 0.466 0.000 1.155 433 L CA 0.391 55.553 54.840 0.537 0.000 0.881 433 L CB -0.260 42.091 42.059 0.487 0.000 1.008 433 L HN 0.383 nan 8.230 nan 0.000 0.443 434 E N -0.949 119.485 120.200 0.391 0.000 2.416 434 E HA -0.269 4.081 4.350 0.000 0.000 0.249 434 E C 0.866 177.595 176.600 0.214 0.000 1.124 434 E CA 0.265 56.844 56.400 0.299 0.000 0.732 434 E CB -1.075 28.835 29.700 0.349 0.000 1.286 434 E HN 0.545 nan 8.360 nan 0.000 0.394 435 M N -0.376 119.363 119.600 0.231 0.000 2.414 435 M HA 0.168 4.648 4.480 0.000 0.000 0.251 435 M C 0.343 176.767 176.300 0.207 0.000 1.116 435 M CA 0.319 55.734 55.300 0.193 0.000 1.056 435 M CB 0.528 33.246 32.600 0.197 0.000 1.388 435 M HN 0.053 nan 8.290 nan 0.000 0.487 436 L N 0.455 121.811 121.223 0.222 0.000 2.275 436 L HA 0.307 4.647 4.340 0.000 0.000 0.288 436 L C -0.875 176.074 176.870 0.131 0.000 1.046 436 L CA -0.888 54.115 54.840 0.272 0.000 0.805 436 L CB 0.339 42.634 42.059 0.394 0.000 1.193 436 L HN 0.020 nan 8.230 nan 0.000 0.426 437 Y N 3.405 123.792 120.300 0.145 0.000 2.569 437 Y HA 0.074 4.624 4.550 0.000 0.000 0.332 437 Y C 0.670 176.573 175.900 0.004 0.000 1.120 437 Y CA 0.038 58.156 58.100 0.030 0.000 1.416 437 Y CB 0.346 38.740 38.460 -0.110 0.000 1.210 437 Y HN 0.457 nan 8.280 nan 0.000 0.528 438 K N 2.366 122.800 120.400 0.057 0.000 2.203 438 K HA 0.908 5.228 4.320 0.000 0.000 0.251 438 K C -0.571 175.969 176.600 -0.101 0.000 0.944 438 K CA -1.073 55.158 56.287 -0.093 0.000 0.829 438 K CB 2.204 34.622 32.500 -0.138 0.000 1.125 438 K HN 0.716 nan 8.250 nan 0.000 0.430 439 G N 1.677 110.378 108.800 -0.165 0.000 2.753 439 G HA2 0.242 4.202 3.960 0.000 0.000 0.295 439 G HA3 0.242 4.202 3.960 0.000 0.000 0.295 439 G C -0.934 173.920 174.900 -0.076 0.000 1.437 439 G CA -0.618 44.434 45.100 -0.081 0.000 1.094 439 G HN 0.613 nan 8.290 nan 0.000 0.540 440 D N 0.277 120.636 120.400 -0.068 0.000 2.289 440 D HA 0.085 4.725 4.640 0.000 0.000 0.207 440 D C 1.793 178.105 176.300 0.020 0.000 0.966 440 D CA 1.345 55.288 54.000 -0.096 0.000 0.868 440 D CB 0.498 41.241 40.800 -0.096 0.000 0.943 440 D HN 0.567 nan 8.370 nan 0.000 0.514 441 T N -2.660 111.950 114.554 0.093 0.000 2.888 441 T HA 0.371 4.721 4.350 0.000 0.000 0.284 441 T C 1.492 176.280 174.700 0.146 0.000 1.017 441 T CA -0.873 61.338 62.100 0.186 0.000 1.022 441 T CB 2.061 70.969 68.868 0.067 0.000 1.013 441 T HN -0.226 nan 8.240 nan 0.000 0.465 442 V N 1.754 121.636 119.914 -0.054 0.000 2.236 442 V HA -0.282 3.838 4.120 0.000 0.000 0.255 442 V C 2.768 178.765 176.094 -0.161 0.000 1.068 442 V CA 2.669 64.770 62.300 -0.331 0.000 1.044 442 V CB -1.073 30.445 31.823 -0.509 0.000 0.653 442 V HN 1.126 nan 8.190 nan 0.000 0.448 443 E N -0.641 119.496 120.200 -0.106 0.000 2.147 443 E HA -0.337 4.013 4.350 0.000 0.000 0.199 443 E C 2.276 178.840 176.600 -0.061 0.000 1.005 443 E CA 2.010 58.366 56.400 -0.074 0.000 0.810 443 E CB -0.118 29.553 29.700 -0.048 0.000 0.736 443 E HN 0.710 nan 8.360 nan 0.000 0.460 444 Q N 0.006 119.782 119.800 -0.040 0.000 2.079 444 Q HA -0.112 4.228 4.340 0.000 0.000 0.200 444 Q C 2.300 178.268 176.000 -0.055 0.000 0.974 444 Q CA 1.059 56.841 55.803 -0.034 0.000 0.840 444 Q CB -0.121 28.608 28.738 -0.015 0.000 0.898 444 Q HN 0.358 nan 8.270 nan 0.000 0.430 445 L N 0.376 121.560 121.223 -0.065 0.000 1.989 445 L HA -0.221 4.119 4.340 0.000 0.000 0.211 445 L C 2.150 178.905 176.870 -0.190 0.000 1.071 445 L CA 2.094 56.865 54.840 -0.116 0.000 0.749 445 L CB -0.931 41.065 42.059 -0.105 0.000 0.890 445 L HN 0.279 nan 8.230 nan 0.000 0.431 446 A N -0.066 122.647 122.820 -0.178 0.000 1.948 446 A HA -0.262 4.058 4.320 0.000 0.000 0.220 446 A C 2.226 179.712 177.584 -0.163 0.000 1.177 446 A CA 2.091 54.015 52.037 -0.188 0.000 0.636 446 A CB -0.379 18.541 19.000 -0.133 0.000 0.815 446 A HN 0.555 nan 8.150 nan 0.000 0.449 447 K N -0.651 119.682 120.400 -0.112 0.000 2.186 447 K HA 0.053 4.374 4.320 0.000 0.000 0.202 447 K C 2.279 178.837 176.600 -0.070 0.000 1.052 447 K CA 1.027 57.269 56.287 -0.074 0.000 0.965 447 K CB -0.065 32.409 32.500 -0.044 0.000 0.746 447 K HN 0.363 nan 8.250 nan 0.000 0.457 448 S N 0.642 116.297 115.700 -0.074 0.000 2.355 448 S HA -0.121 4.349 4.470 0.000 0.000 0.222 448 S C 2.123 176.629 174.600 -0.158 0.000 1.031 448 S CA 1.927 60.123 58.200 -0.007 0.000 0.993 448 S CB -0.277 62.978 63.200 0.092 0.000 0.859 448 S HN 0.553 nan 8.310 nan 0.000 0.453 449 T N -1.500 112.780 114.554 -0.457 0.000 3.055 449 T HA 0.276 4.626 4.350 0.000 0.000 0.265 449 T C 1.489 175.943 174.700 -0.410 0.000 1.111 449 T CA 1.033 62.573 62.100 -0.933 0.000 1.118 449 T CB -0.257 67.763 68.868 -1.414 0.000 0.909 449 T HN 0.612 nan 8.240 nan 0.000 0.501 450 G N 1.462 110.138 108.800 -0.207 0.000 2.137 450 G HA2 -0.234 3.726 3.960 0.000 0.000 0.237 450 G HA3 -0.234 3.726 3.960 0.000 0.000 0.237 450 G C 0.064 174.960 174.900 -0.007 0.000 1.002 450 G CA 0.286 45.360 45.100 -0.043 0.000 0.702 450 G HN 0.570 nan 8.290 nan 0.000 0.515 451 M N -0.638 118.905 119.600 -0.094 0.000 1.921 451 M HA 0.391 4.871 4.480 0.000 0.000 0.243 451 M C 0.797 177.072 176.300 -0.042 0.000 1.280 451 M CA 0.228 55.498 55.300 -0.052 0.000 0.988 451 M CB 0.487 33.011 32.600 -0.128 0.000 1.336 451 M HN 0.012 nan 8.290 nan 0.000 0.496 452 K N 0.626 121.010 120.400 -0.026 0.000 2.293 452 K HA 0.285 4.605 4.320 0.000 0.000 0.267 452 K C 0.713 177.292 176.600 -0.034 0.000 1.010 452 K CA -0.438 55.835 56.287 -0.023 0.000 0.875 452 K CB 1.524 34.019 32.500 -0.008 0.000 1.106 452 K HN 0.429 nan 8.250 nan 0.000 0.450 453 V N 2.222 122.111 119.914 -0.042 0.000 2.282 453 V HA -0.368 3.752 4.120 0.000 0.000 0.249 453 V C 2.297 178.367 176.094 -0.040 0.000 1.057 453 V CA 2.439 64.710 62.300 -0.050 0.000 1.032 453 V CB -0.896 30.902 31.823 -0.043 0.000 0.645 453 V HN 0.949 nan 8.190 nan 0.000 0.447 454 A N 0.805 123.610 122.820 -0.026 0.000 1.859 454 A HA -0.340 3.980 4.320 0.000 0.000 0.218 454 A C 1.967 179.543 177.584 -0.012 0.000 1.209 454 A CA 2.587 54.614 52.037 -0.017 0.000 0.639 454 A CB -1.034 17.961 19.000 -0.009 0.000 0.835 454 A HN 0.571 nan 8.150 nan 0.000 0.450 455 D N -0.560 119.838 120.400 -0.004 0.000 2.092 455 D HA -0.146 4.494 4.640 0.000 0.000 0.193 455 D C 1.818 178.121 176.300 0.005 0.000 0.994 455 D CA 1.459 55.467 54.000 0.012 0.000 0.828 455 D CB -0.589 40.225 40.800 0.023 0.000 0.963 455 D HN 0.344 nan 8.370 nan 0.000 0.450 456 L N 0.757 121.967 121.223 -0.021 0.000 2.046 456 L HA -0.020 4.320 4.340 0.000 0.000 0.208 456 L C 2.026 178.860 176.870 -0.060 0.000 1.077 456 L CA 1.747 56.561 54.840 -0.044 0.000 0.747 456 L CB -1.037 40.969 42.059 -0.089 0.000 0.896 456 L HN 0.004 nan 8.230 nan 0.000 0.432 457 A N -0.305 122.478 122.820 -0.062 0.000 1.865 457 A HA -0.296 4.024 4.320 0.000 0.000 0.217 457 A C 2.381 179.939 177.584 -0.042 0.000 1.191 457 A CA 2.124 54.122 52.037 -0.065 0.000 0.623 457 A CB -0.733 18.235 19.000 -0.055 0.000 0.826 457 A HN 0.453 nan 8.150 nan 0.000 0.444 458 K N -0.523 119.865 120.400 -0.019 0.000 2.034 458 K HA -0.151 4.169 4.320 0.000 0.000 0.214 458 K C 2.054 178.656 176.600 0.003 0.000 1.051 458 K CA 2.443 58.728 56.287 -0.004 0.000 0.931 458 K CB -0.904 31.607 32.500 0.018 0.000 0.715 458 K HN 0.507 nan 8.250 nan 0.000 0.446 459 T N 0.013 114.584 114.554 0.029 0.000 2.607 459 T HA -0.165 4.185 4.350 0.000 0.000 0.267 459 T C 1.869 176.590 174.700 0.035 0.000 1.049 459 T CA 1.869 64.010 62.100 0.067 0.000 1.162 459 T CB -0.515 68.408 68.868 0.090 0.000 0.863 459 T HN 0.007 nan 8.240 nan 0.000 0.424 460 V N 2.209 122.117 119.914 -0.009 0.000 2.343 460 V HA -0.192 3.928 4.120 0.000 0.000 0.247 460 V C 2.809 178.891 176.094 -0.019 0.000 1.051 460 V CA 1.942 64.236 62.300 -0.010 0.000 1.036 460 V CB -1.118 30.645 31.823 -0.099 0.000 0.654 460 V HN 0.616 nan 8.190 nan 0.000 0.451 461 S N 0.550 116.215 115.700 -0.057 0.000 2.359 461 S HA -0.296 4.174 4.470 0.000 0.000 0.223 461 S C 1.678 176.176 174.600 -0.171 0.000 1.039 461 S CA 1.807 59.958 58.200 -0.081 0.000 1.042 461 S CB -0.695 62.465 63.200 -0.066 0.000 0.915 461 S HN 0.573 nan 8.310 nan 0.000 0.439 462 D N 0.580 120.842 120.400 -0.230 0.000 2.087 462 D HA -0.108 4.532 4.640 0.000 0.000 0.192 462 D C 1.715 177.427 176.300 -0.980 0.000 0.993 462 D CA 1.458 55.098 54.000 -0.600 0.000 0.828 462 D CB -0.740 39.815 40.800 -0.409 0.000 0.968 462 D HN 0.500 nan 8.370 nan 0.000 0.448 463 Y N 1.917 121.908 120.300 -0.515 0.000 2.081 463 Y HA -0.278 4.272 4.550 0.000 0.000 0.280 463 Y C 2.068 177.858 175.900 -0.185 0.000 1.163 463 Y CA 1.810 59.765 58.100 -0.241 0.000 1.135 463 Y CB -0.206 38.265 38.460 0.018 0.000 0.970 463 Y HN -0.039 nan 8.280 nan 0.000 0.498 464 N N 0.034 118.727 118.700 -0.011 0.000 2.069 464 N HA -0.173 4.567 4.740 0.000 0.000 0.191 464 N C 2.102 177.544 175.510 -0.113 0.000 1.031 464 N CA 1.382 54.425 53.050 -0.011 0.000 0.852 464 N CB -1.239 37.266 38.487 0.029 0.000 1.018 464 N HN 0.552 nan 8.380 nan 0.000 0.423 465 G N 1.203 109.886 108.800 -0.194 0.000 2.649 465 G HA2 -0.309 3.651 3.960 0.000 0.000 0.220 465 G HA3 -0.309 3.651 3.960 0.000 0.000 0.220 465 G C 1.160 175.976 174.900 -0.141 0.000 1.189 465 G CA 1.435 46.419 45.100 -0.194 0.000 0.777 465 G HN 0.348 nan 8.290 nan 0.000 0.602 466 Y N 0.206 120.426 120.300 -0.134 0.000 2.200 466 Y HA 0.044 4.594 4.550 0.000 0.000 0.290 466 Y C 2.906 178.668 175.900 -0.229 0.000 1.137 466 Y CA 0.273 58.255 58.100 -0.196 0.000 1.163 466 Y CB -1.452 36.852 38.460 -0.260 0.000 0.988 466 Y HN 0.126 nan 8.280 nan 0.000 0.518 467 V N 0.537 120.340 119.914 -0.185 0.000 2.427 467 V HA -0.199 3.921 4.120 0.000 0.000 0.248 467 V C 2.319 178.399 176.094 -0.024 0.000 1.051 467 V CA 1.744 63.980 62.300 -0.107 0.000 1.048 467 V CB -0.903 30.893 31.823 -0.045 0.000 0.666 467 V HN 0.375 nan 8.190 nan 0.000 0.456 468 A N 0.004 122.811 122.820 -0.020 0.000 1.851 468 A HA -0.209 4.111 4.320 0.000 0.000 0.216 468 A C 2.452 180.038 177.584 0.004 0.000 1.195 468 A CA 2.709 54.745 52.037 -0.002 0.000 0.622 468 A CB -1.185 17.811 19.000 -0.007 0.000 0.831 468 A HN 0.627 nan 8.150 nan 0.000 0.444 469 S N -1.592 114.113 115.700 0.009 0.000 2.423 469 S HA 0.250 4.720 4.470 0.000 0.000 0.231 469 S C 1.504 176.111 174.600 0.011 0.000 1.014 469 S CA 1.149 59.359 58.200 0.018 0.000 0.965 469 S CB -0.348 62.874 63.200 0.037 0.000 0.785 469 S HN 1.831 nan 8.310 nan 0.000 0.495 470 G N 1.051 109.854 108.800 0.006 0.000 2.176 470 G HA2 -0.265 3.695 3.960 0.000 0.000 0.252 470 G HA3 -0.265 3.695 3.960 0.000 0.000 0.252 470 G C -0.065 174.828 174.900 -0.012 0.000 1.024 470 G CA 0.432 45.530 45.100 -0.003 0.000 0.755 470 G HN 0.424 nan 8.290 nan 0.000 0.507 471 K N 0.611 121.006 120.400 -0.008 0.000 2.723 471 K HA 0.409 4.729 4.320 0.000 0.000 0.229 471 K C -0.982 175.552 176.600 -0.111 0.000 1.022 471 K CA -0.740 55.524 56.287 -0.038 0.000 1.045 471 K CB 0.768 33.257 32.500 -0.018 0.000 1.227 471 K HN 0.071 nan 8.250 nan 0.000 0.516 472 D N 2.121 122.402 120.400 -0.198 0.000 2.374 472 D HA 0.012 4.652 4.640 0.000 0.000 0.240 472 D C 0.835 176.843 176.300 -0.487 0.000 1.229 472 D CA 0.165 53.873 54.000 -0.487 0.000 0.895 472 D CB 1.099 41.715 40.800 -0.307 0.000 1.046 472 D HN 0.595 nan 8.370 nan 0.000 0.498 473 T N 0.752 114.905 114.554 -0.667 0.000 3.057 473 T HA 0.193 4.543 4.350 0.000 0.000 0.254 473 T C 1.642 176.098 174.700 -0.407 0.000 1.094 473 T CA 0.558 62.434 62.100 -0.373 0.000 1.088 473 T CB 0.191 68.943 68.868 -0.193 0.000 0.934 473 T HN 0.213 nan 8.240 nan 0.000 0.497 474 A N 1.192 123.636 122.820 -0.626 0.000 1.826 474 A HA 0.364 4.684 4.320 0.000 0.000 0.214 474 A C 1.486 178.663 177.584 -0.677 0.000 1.212 474 A CA 0.889 52.589 52.037 -0.563 0.000 0.605 474 A CB -0.639 18.148 19.000 -0.356 0.000 0.861 474 A HN 0.501 nan 8.150 nan 0.000 0.447 475 F N -1.641 118.197 119.950 -0.188 0.000 2.729 475 F HA 0.410 4.938 4.527 0.000 0.000 0.315 475 F C 1.564 177.301 175.800 -0.105 0.000 1.102 475 F CA 0.200 58.139 58.000 -0.101 0.000 1.204 475 F CB 0.742 39.709 39.000 -0.056 0.000 1.052 475 F HN 0.446 nan 8.300 nan 0.000 0.551 476 G N 1.335 110.111 108.800 -0.039 0.000 2.148 476 G HA2 -0.369 3.591 3.960 0.000 0.000 0.254 476 G HA3 -0.369 3.591 3.960 0.000 0.000 0.254 476 G C 0.607 175.499 174.900 -0.015 0.000 0.981 476 G CA 0.087 45.160 45.100 -0.044 0.000 0.670 476 G HN 0.396 nan 8.290 nan 0.000 0.528 477 R N 0.326 120.834 120.500 0.014 0.000 2.485 477 R HA 0.311 4.651 4.340 0.000 0.000 0.304 477 R C 1.869 178.180 176.300 0.019 0.000 0.934 477 R CA 1.086 57.214 56.100 0.048 0.000 1.102 477 R CB 0.071 30.448 30.300 0.128 0.000 0.906 477 R HN 0.714 nan 8.270 nan 0.000 0.407 478 A N 4.105 126.939 122.820 0.023 0.000 1.849 478 A HA -0.200 4.120 4.320 0.000 0.000 0.217 478 A C 0.416 178.010 177.584 0.018 0.000 1.202 478 A CA 1.928 53.973 52.037 0.012 0.000 0.629 478 A CB -0.469 18.539 19.000 0.013 0.000 0.834 478 A HN 0.943 nan 8.150 nan 0.000 0.447 479 D N -3.159 117.264 120.400 0.039 0.000 2.732 479 D HA 0.555 5.195 4.640 0.000 0.000 0.229 479 D C -0.835 175.518 176.300 0.089 0.000 1.152 479 D CA -0.517 53.510 54.000 0.046 0.000 0.854 479 D CB 0.977 41.800 40.800 0.038 0.000 1.590 479 D HN 0.132 nan 8.370 nan 0.000 0.468 480 M N 2.394 122.049 119.600 0.091 0.000 1.980 480 M HA 0.285 4.765 4.480 0.000 0.000 0.282 480 M C -2.156 174.227 176.300 0.139 0.000 0.878 480 M CA -1.431 53.966 55.300 0.163 0.000 0.900 480 M CB 2.188 34.836 32.600 0.079 0.000 1.577 480 M HN 0.329 nan 8.290 nan 0.000 0.396 481 P HA 0.227 nan 4.420 nan 0.000 0.240 481 P C -0.454 176.911 177.300 0.109 0.000 1.190 481 P CA 0.632 63.791 63.100 0.098 0.000 0.781 481 P CB 0.628 32.373 31.700 0.075 0.000 0.931 482 L N -0.134 121.181 121.223 0.155 0.000 2.556 482 L HA 0.360 4.700 4.340 0.000 0.000 0.257 482 L C -0.226 176.785 176.870 0.236 0.000 0.955 482 L CA -0.993 53.942 54.840 0.158 0.000 0.850 482 L CB 2.163 44.300 42.059 0.131 0.000 1.398 482 L HN -0.101 nan 8.230 nan 0.000 0.412 483 N N 1.748 120.580 118.700 0.219 0.000 2.725 483 N HA 0.529 5.269 4.740 0.000 0.000 0.312 483 N C -1.034 174.616 175.510 0.234 0.000 1.295 483 N CA -0.759 52.453 53.050 0.271 0.000 0.914 483 N CB 1.760 40.369 38.487 0.203 0.000 1.177 483 N HN 0.581 nan 8.380 nan 0.000 0.601 484 M N 0.844 120.581 119.600 0.228 0.000 2.158 484 M HA 0.200 4.680 4.480 0.000 0.000 0.326 484 M C -0.219 176.254 176.300 0.288 0.000 1.014 484 M CA -0.270 55.179 55.300 0.248 0.000 0.961 484 M CB 0.767 33.460 32.600 0.155 0.000 1.327 484 M HN 0.875 nan 8.290 nan 0.000 0.393 485 T N -1.955 112.779 114.554 0.300 0.000 3.250 485 T HA 0.202 4.552 4.350 0.000 0.000 0.265 485 T C 0.544 175.345 174.700 0.169 0.000 0.973 485 T CA -0.347 61.907 62.100 0.255 0.000 1.040 485 T CB 0.141 69.096 68.868 0.144 0.000 1.167 485 T HN 0.468 nan 8.240 nan 0.000 0.471 486 Q N 2.249 122.097 119.800 0.079 0.000 2.311 486 Q HA 0.378 4.718 4.340 0.000 0.000 0.272 486 Q C 1.106 176.949 176.000 -0.262 0.000 1.012 486 Q CA -0.015 55.767 55.803 -0.035 0.000 0.891 486 Q CB 1.464 30.214 28.738 0.020 0.000 1.201 486 Q HN 0.388 nan 8.270 nan 0.000 0.391 487 S N 4.245 119.752 115.700 -0.322 0.000 2.502 487 S HA -0.063 4.407 4.470 0.000 0.000 0.219 487 S C -1.528 172.488 174.600 -0.975 0.000 1.064 487 S CA 0.422 58.279 58.200 -0.572 0.000 1.173 487 S CB -0.850 62.172 63.200 -0.296 0.000 1.118 487 S HN 0.634 nan 8.310 nan 0.000 0.406 488 P HA -0.035 nan 4.420 nan 0.000 0.253 488 P C -1.293 175.457 177.300 -0.917 0.000 1.159 488 P CA 0.766 63.470 63.100 -0.661 0.000 0.779 488 P CB -0.563 30.836 31.700 -0.502 0.000 0.745 489 Y N 3.270 123.275 120.300 -0.490 0.000 2.323 489 Y HA 0.428 4.978 4.550 0.000 0.000 0.331 489 Y C 0.607 176.162 175.900 -0.575 0.000 1.092 489 Y CA -0.100 57.761 58.100 -0.398 0.000 1.150 489 Y CB 0.963 39.300 38.460 -0.204 0.000 1.200 489 Y HN 0.326 nan 8.280 nan 0.000 0.472 490 Y N 0.610 120.850 120.300 -0.100 0.000 2.509 490 Y HA 0.801 5.351 4.550 0.000 0.000 0.341 490 Y C -0.215 175.464 175.900 -0.369 0.000 1.038 490 Y CA -1.433 56.505 58.100 -0.270 0.000 1.089 490 Y CB 1.883 40.087 38.460 -0.426 0.000 1.241 490 Y HN 0.620 nan 8.280 nan 0.000 0.468 491 A N 1.303 124.136 122.820 0.022 0.000 2.422 491 A HA 0.868 5.188 4.320 0.000 0.000 0.302 491 A C -1.765 176.054 177.584 0.392 0.000 1.041 491 A CA -0.772 51.325 52.037 0.099 0.000 0.708 491 A CB 1.091 20.001 19.000 -0.151 0.000 1.257 491 A HN 0.563 nan 8.150 nan 0.000 0.414 492 V N 0.447 120.655 119.914 0.490 0.000 2.638 492 V HA 0.505 4.625 4.120 0.000 0.000 0.306 492 V C -0.122 176.192 176.094 0.368 0.000 1.052 492 V CA -0.977 61.601 62.300 0.463 0.000 0.885 492 V CB 1.551 33.531 31.823 0.262 0.000 0.999 492 V HN 0.885 nan 8.190 nan 0.000 0.424 493 K N 2.995 123.467 120.400 0.120 0.000 2.312 493 K HA 0.639 4.959 4.320 0.000 0.000 0.287 493 K C -0.533 175.901 176.600 -0.276 0.000 1.062 493 K CA -0.236 55.741 56.287 -0.518 0.000 0.934 493 K CB 1.323 33.341 32.500 -0.803 0.000 1.027 493 K HN 0.848 nan 8.250 nan 0.000 0.478 494 V N -0.128 119.644 119.914 -0.236 0.000 3.040 494 V HA 0.977 5.097 4.120 0.000 0.000 0.312 494 V C -1.134 174.928 176.094 -0.054 0.000 1.115 494 V CA -0.894 61.348 62.300 -0.097 0.000 0.998 494 V CB 1.707 33.525 31.823 -0.008 0.000 1.042 494 V HN 0.834 nan 8.190 nan 0.000 0.433 495 A N 2.841 125.647 122.820 -0.022 0.000 2.605 495 A HA 0.918 5.238 4.320 0.000 0.000 0.294 495 A C -3.280 174.315 177.584 0.018 0.000 1.062 495 A CA -1.406 50.636 52.037 0.009 0.000 0.682 495 A CB 1.803 20.809 19.000 0.011 0.000 1.278 495 A HN 0.806 nan 8.150 nan 0.000 0.410 496 P HA 0.283 nan 4.420 nan 0.000 0.262 496 P C 0.214 177.534 177.300 0.033 0.000 1.182 496 P CA 0.791 63.904 63.100 0.022 0.000 0.761 496 P CB 0.754 32.458 31.700 0.006 0.000 0.795 497 G N 3.331 112.170 108.800 0.064 0.000 2.524 497 G HA2 0.551 4.511 3.960 0.000 0.000 0.310 497 G HA3 0.551 4.511 3.960 0.000 0.000 0.310 497 G C -0.497 174.456 174.900 0.088 0.000 1.279 497 G CA -0.993 44.143 45.100 0.060 0.000 0.974 497 G HN 0.385 nan 8.290 nan 0.000 0.484 498 I N 1.010 121.619 120.570 0.065 0.000 2.618 498 I HA 0.085 4.255 4.170 0.000 0.000 0.284 498 I C 1.125 177.318 176.117 0.126 0.000 1.146 498 I CA 0.142 61.486 61.300 0.073 0.000 1.425 498 I CB 0.979 38.994 38.000 0.025 0.000 1.383 498 I HN 0.761 nan 8.210 nan 0.000 0.562 499 H N 4.168 123.251 119.070 0.021 0.000 2.326 499 H HA 0.263 4.819 4.556 0.000 0.000 0.272 499 H C -0.391 174.982 175.328 0.075 0.000 0.949 499 H CA 0.444 56.515 56.048 0.038 0.000 1.175 499 H CB 0.631 30.431 29.762 0.062 0.000 1.462 499 H HN 0.693 nan 8.280 nan 0.000 0.514 500 H N -0.617 118.374 119.070 -0.131 0.000 2.930 500 H HA 0.425 4.981 4.556 0.000 0.000 0.371 500 H C -1.237 173.996 175.328 -0.158 0.000 1.169 500 H CA -0.301 55.624 56.048 -0.204 0.000 1.157 500 H CB 1.475 31.115 29.762 -0.203 0.000 1.789 500 H HN 0.231 nan 8.280 nan 0.000 0.547 501 T N 3.314 117.555 114.554 -0.522 0.000 2.853 501 T HA 0.210 4.560 4.350 0.000 0.000 0.317 501 T C 0.935 175.511 174.700 -0.206 0.000 1.059 501 T CA -0.796 61.047 62.100 -0.427 0.000 0.954 501 T CB 0.601 68.855 68.868 -1.024 0.000 0.994 501 T HN 0.569 nan 8.240 nan 0.000 0.479 502 M N 2.943 122.627 119.600 0.140 0.000 2.213 502 M HA 0.181 4.661 4.480 0.000 0.000 0.263 502 M C 1.708 178.139 176.300 0.219 0.000 1.062 502 M CA 0.974 56.456 55.300 0.303 0.000 1.105 502 M CB -0.517 32.291 32.600 0.347 0.000 1.385 502 M HN 0.836 nan 8.290 nan 0.000 0.417 503 G N -0.990 107.934 108.800 0.205 0.000 2.616 503 G HA2 0.535 4.495 3.960 0.000 0.000 0.268 503 G HA3 0.535 4.495 3.960 0.000 0.000 0.268 503 G C 0.094 175.098 174.900 0.172 0.000 1.213 503 G CA -0.058 45.157 45.100 0.192 0.000 0.926 503 G HN 0.546 nan 8.290 nan 0.000 0.523 504 G N -2.248 106.623 108.800 0.119 0.000 2.344 504 G HA2 0.395 4.355 3.960 0.000 0.000 0.282 504 G HA3 0.395 4.355 3.960 0.000 0.000 0.282 504 G C -0.945 173.980 174.900 0.040 0.000 1.281 504 G CA -0.178 44.981 45.100 0.097 0.000 0.877 504 G HN 1.003 nan 8.290 nan 0.000 0.494 505 V N 1.282 121.212 119.914 0.027 0.000 2.788 505 V HA 0.373 4.494 4.120 0.000 0.000 0.307 505 V C 1.376 177.462 176.094 -0.014 0.000 1.069 505 V CA 0.702 63.003 62.300 0.002 0.000 1.173 505 V CB 0.976 32.803 31.823 0.006 0.000 0.925 505 V HN 1.568 nan 8.190 nan 0.000 0.492 506 A N 6.458 129.264 122.820 -0.023 0.000 2.440 506 A HA 0.609 4.929 4.320 0.000 0.000 0.251 506 A C -0.517 177.036 177.584 -0.051 0.000 1.089 506 A CA 0.004 52.020 52.037 -0.035 0.000 0.779 506 A CB 0.012 18.993 19.000 -0.032 0.000 1.022 506 A HN 0.697 nan 8.150 nan 0.000 0.492 507 I N 1.633 122.164 120.570 -0.065 0.000 2.769 507 I HA 0.312 4.482 4.170 0.000 0.000 0.298 507 I C -0.138 175.943 176.117 -0.059 0.000 1.128 507 I CA -0.448 60.811 61.300 -0.069 0.000 1.031 507 I CB 2.288 40.226 38.000 -0.103 0.000 1.235 507 I HN 0.902 nan 8.210 nan 0.000 0.423 508 N N 1.530 120.213 118.700 -0.029 0.000 2.476 508 N HA 0.185 4.925 4.740 0.000 0.000 0.287 508 N C 0.803 176.341 175.510 0.045 0.000 1.262 508 N CA 0.160 53.209 53.050 -0.001 0.000 0.980 508 N CB -0.049 38.441 38.487 0.005 0.000 1.163 508 N HN 0.638 nan 8.380 nan 0.000 0.592 509 T N -5.020 109.582 114.554 0.080 0.000 3.007 509 T HA -0.119 4.231 4.350 0.000 0.000 0.270 509 T C 1.085 175.906 174.700 0.202 0.000 1.107 509 T CA 1.421 63.618 62.100 0.161 0.000 1.118 509 T CB -1.144 67.793 68.868 0.115 0.000 0.889 509 T HN 0.731 nan 8.240 nan 0.000 0.506 510 T N -1.670 112.974 114.554 0.150 0.000 3.176 510 T HA 0.690 5.040 4.350 0.000 0.000 0.263 510 T C 1.283 176.118 174.700 0.225 0.000 1.021 510 T CA 0.118 62.314 62.100 0.161 0.000 0.905 510 T CB -0.220 68.724 68.868 0.126 0.000 1.057 510 T HN 0.910 nan 8.240 nan 0.000 0.558 511 A N 0.510 123.463 122.820 0.221 0.000 2.899 511 A HA -0.186 4.134 4.320 0.000 0.000 0.257 511 A C 0.832 178.547 177.584 0.219 0.000 1.335 511 A CA 0.652 52.825 52.037 0.226 0.000 0.924 511 A CB -2.629 16.547 19.000 0.294 0.000 1.105 511 A HN 0.636 nan 8.150 nan 0.000 0.765 512 S N -0.351 115.406 115.700 0.095 0.000 2.549 512 S HA 0.357 4.827 4.470 0.000 0.000 0.286 512 S C 0.712 175.219 174.600 -0.155 0.000 1.314 512 S CA 0.160 58.234 58.200 -0.210 0.000 1.062 512 S CB 1.005 64.058 63.200 -0.246 0.000 0.865 512 S HN 0.877 nan 8.310 nan 0.000 0.498 513 V N 5.218 125.006 119.914 -0.209 0.000 2.637 513 V HA 0.144 4.264 4.120 0.000 0.000 0.296 513 V C 0.430 176.448 176.094 -0.127 0.000 1.046 513 V CA -0.133 62.090 62.300 -0.129 0.000 1.066 513 V CB 0.035 31.789 31.823 -0.116 0.000 0.968 513 V HN 0.625 nan 8.190 nan 0.000 0.483 514 L N 4.307 125.478 121.223 -0.085 0.000 2.379 514 L HA 0.499 4.839 4.340 0.000 0.000 0.269 514 L C 0.331 177.162 176.870 -0.065 0.000 1.084 514 L CA -0.809 53.985 54.840 -0.075 0.000 0.802 514 L CB 1.210 43.235 42.059 -0.056 0.000 1.175 514 L HN 0.781 nan 8.230 nan 0.000 0.448 515 D N 0.813 121.174 120.400 -0.064 0.000 2.496 515 D HA 0.176 4.816 4.640 0.000 0.000 0.283 515 D C 0.917 177.187 176.300 -0.049 0.000 1.214 515 D CA -0.447 53.518 54.000 -0.057 0.000 1.089 515 D CB 0.489 41.247 40.800 -0.070 0.000 1.141 515 D HN 0.341 nan 8.370 nan 0.000 0.580 516 L N -1.099 120.095 121.223 -0.050 0.000 2.313 516 L HA -0.050 4.290 4.340 0.000 0.000 0.214 516 L C 1.739 178.586 176.870 -0.040 0.000 1.119 516 L CA 0.682 55.498 54.840 -0.039 0.000 0.809 516 L CB -0.399 41.638 42.059 -0.037 0.000 0.933 516 L HN 0.223 nan 8.230 nan 0.000 0.449 517 Q N -0.460 119.310 119.800 -0.050 0.000 2.365 517 Q HA 0.085 4.426 4.340 0.000 0.000 0.203 517 Q C 0.826 176.804 176.000 -0.037 0.000 0.929 517 Q CA 0.065 55.842 55.803 -0.043 0.000 0.948 517 Q CB 0.409 29.116 28.738 -0.052 0.000 1.043 517 Q HN 0.316 nan 8.270 nan 0.000 0.505 518 S N 0.319 115.996 115.700 -0.038 0.000 3.695 518 S HA -0.086 4.384 4.470 0.000 0.000 0.310 518 S C -0.160 174.416 174.600 -0.041 0.000 1.166 518 S CA 0.669 58.848 58.200 -0.036 0.000 0.882 518 S CB -0.573 62.611 63.200 -0.027 0.000 0.949 518 S HN 0.229 nan 8.310 nan 0.000 0.540 519 K N 1.105 121.475 120.400 -0.050 0.000 2.203 519 K HA 0.487 4.807 4.320 0.000 0.000 0.251 519 K C -2.827 173.729 176.600 -0.072 0.000 0.944 519 K CA -2.480 53.775 56.287 -0.054 0.000 0.829 519 K CB 0.655 33.122 32.500 -0.055 0.000 1.125 519 K HN -0.032 nan 8.250 nan 0.000 0.430 520 P HA 0.055 nan 4.420 nan 0.000 0.260 520 P C 0.043 177.260 177.300 -0.139 0.000 1.185 520 P CA 0.274 63.299 63.100 -0.125 0.000 0.763 520 P CB 0.089 31.716 31.700 -0.121 0.000 0.776 521 I N 2.647 123.116 120.570 -0.168 0.000 2.618 521 I HA -0.016 4.154 4.170 0.000 0.000 0.284 521 I C 1.125 177.105 176.117 -0.229 0.000 1.146 521 I CA 0.054 61.261 61.300 -0.155 0.000 1.425 521 I CB -0.018 37.900 38.000 -0.138 0.000 1.383 521 I HN 0.278 nan 8.210 nan 0.000 0.562 522 D N 5.364 125.681 120.400 -0.139 0.000 2.412 522 D HA 0.231 4.871 4.640 0.000 0.000 0.257 522 D C 0.979 177.172 176.300 -0.178 0.000 1.217 522 D CA 1.367 55.281 54.000 -0.143 0.000 0.897 522 D CB 0.450 41.250 40.800 -0.001 0.000 1.132 522 D HN 0.800 nan 8.370 nan 0.000 0.493 523 G N 3.093 111.673 108.800 -0.368 0.000 2.141 523 G HA2 -0.200 3.760 3.960 0.000 0.000 0.242 523 G HA3 -0.200 3.760 3.960 0.000 0.000 0.242 523 G C -0.080 174.725 174.900 -0.159 0.000 0.982 523 G CA 0.033 45.051 45.100 -0.137 0.000 0.662 523 G HN 0.545 nan 8.290 nan 0.000 0.527 524 L N -0.109 120.780 121.223 -0.556 0.000 2.438 524 L HA 0.804 5.144 4.340 0.000 0.000 0.270 524 L C -0.919 175.552 176.870 -0.666 0.000 0.972 524 L CA -0.896 53.737 54.840 -0.344 0.000 0.831 524 L CB 1.323 43.258 42.059 -0.206 0.000 1.273 524 L HN 0.014 nan 8.230 nan 0.000 0.405 525 F N 2.513 122.451 119.950 -0.020 0.000 2.650 525 F HA 0.891 5.418 4.527 -0.000 0.000 0.320 525 F C 0.123 175.928 175.800 0.008 0.000 1.091 525 F CA -0.576 57.419 58.000 -0.007 0.000 0.962 525 F CB 2.107 41.109 39.000 0.003 0.000 1.363 525 F HN 0.455 nan 8.300 nan 0.000 0.482 526 A N 0.569 123.506 122.820 0.196 0.000 2.601 526 A HA 0.971 5.291 4.320 0.000 0.000 0.291 526 A C -1.974 175.681 177.584 0.118 0.000 1.075 526 A CA -0.320 51.790 52.037 0.122 0.000 0.671 526 A CB 1.514 20.550 19.000 0.059 0.000 1.277 526 A HN 1.705 nan 8.150 nan 0.000 0.417 527 A N -0.263 122.618 122.820 0.103 0.000 2.555 527 A HA 0.977 5.297 4.320 0.000 0.000 0.297 527 A C 0.353 178.008 177.584 0.118 0.000 1.060 527 A CA 0.599 52.712 52.037 0.127 0.000 0.710 527 A CB 0.481 19.583 19.000 0.170 0.000 1.282 527 A HN 3.011 nan 8.150 nan 0.000 0.399 528 G N 0.807 109.686 108.800 0.131 0.000 2.512 528 G HA2 -0.052 3.908 3.960 0.000 0.000 0.210 528 G HA3 -0.052 3.908 3.960 0.000 0.000 0.210 528 G C 0.631 175.608 174.900 0.127 0.000 1.295 528 G CA 0.660 45.849 45.100 0.148 0.000 0.934 528 G HN 1.337 nan 8.290 nan 0.000 0.554 529 E N -0.803 119.463 120.200 0.110 0.000 2.338 529 E HA 0.056 4.406 4.350 0.000 0.000 0.197 529 E C 2.405 179.013 176.600 0.013 0.000 1.007 529 E CA 1.303 57.722 56.400 0.033 0.000 0.849 529 E CB -0.044 29.589 29.700 -0.111 0.000 0.774 529 E HN 0.658 nan 8.360 nan 0.000 0.506 530 V N 0.355 120.295 119.914 0.044 0.000 3.141 530 V HA -0.050 4.070 4.120 0.000 0.000 0.265 530 V C 0.681 176.810 176.094 0.058 0.000 1.126 530 V CA 1.097 63.434 62.300 0.061 0.000 1.141 530 V CB 0.144 32.004 31.823 0.061 0.000 0.743 530 V HN 0.123 nan 8.190 nan 0.000 0.492 531 T N 0.075 114.653 114.554 0.040 0.000 2.875 531 T HA 0.625 4.975 4.350 0.000 0.000 0.284 531 T C 0.150 174.860 174.700 0.016 0.000 0.995 531 T CA 0.253 62.356 62.100 0.005 0.000 1.060 531 T CB 1.259 70.107 68.868 -0.034 0.000 0.967 531 T HN 0.520 nan 8.240 nan 0.000 0.476 532 G N -0.184 108.617 108.800 0.001 0.000 2.509 532 G HA2 0.554 4.514 3.960 0.000 0.000 0.328 532 G HA3 0.554 4.514 3.960 0.000 0.000 0.328 532 G C 0.827 175.698 174.900 -0.048 0.000 1.194 532 G CA -0.063 45.047 45.100 0.017 0.000 0.967 532 G HN 1.164 nan 8.290 nan 0.000 0.488 533 G N -1.817 106.962 108.800 -0.036 0.000 2.254 533 G HA2 -0.271 3.689 3.960 0.000 0.000 0.225 533 G HA3 -0.271 3.689 3.960 0.000 0.000 0.225 533 G C 1.268 176.072 174.900 -0.159 0.000 1.003 533 G CA 0.791 45.839 45.100 -0.086 0.000 0.622 533 G HN 1.166 nan 8.290 nan 0.000 0.507 534 V N 0.303 120.053 119.914 -0.274 0.000 2.453 534 V HA 0.005 4.125 4.120 0.000 0.000 0.247 534 V C 1.952 177.784 176.094 -0.437 0.000 1.048 534 V CA 2.586 64.641 62.300 -0.408 0.000 1.049 534 V CB -0.501 30.953 31.823 -0.615 0.000 0.672 534 V HN 0.636 nan 8.190 nan 0.000 0.457 535 H N -0.692 118.393 119.070 0.025 0.000 2.586 535 H HA 0.492 5.048 4.556 0.000 0.000 0.273 535 H C 1.458 176.778 175.328 -0.013 0.000 0.997 535 H CA 0.382 56.440 56.048 0.016 0.000 1.177 535 H CB 0.356 30.142 29.762 0.040 0.000 1.471 535 H HN 0.479 nan 8.280 nan 0.000 0.538 536 G N 1.048 109.856 108.800 0.012 0.000 2.574 536 G HA2 -0.386 3.574 3.960 0.000 0.000 0.286 536 G HA3 -0.386 3.574 3.960 0.000 0.000 0.286 536 G C 0.235 175.151 174.900 0.026 0.000 1.212 536 G CA 0.442 45.497 45.100 -0.076 0.000 0.979 536 G HN 0.348 nan 8.290 nan 0.000 0.557 537 Y N 2.048 122.139 120.300 -0.348 0.000 2.461 537 Y HA 0.403 4.953 4.550 0.000 0.000 0.277 537 Y C 1.392 177.196 175.900 -0.160 0.000 1.182 537 Y CA 0.108 57.885 58.100 -0.538 0.000 1.276 537 Y CB -0.245 37.616 38.460 -0.999 0.000 1.087 537 Y HN 0.547 nan 8.280 nan 0.000 0.519 538 N N 0.148 118.899 118.700 0.085 0.000 2.697 538 N HA 0.094 4.834 4.740 0.000 0.000 0.271 538 N C -1.120 174.417 175.510 0.045 0.000 1.149 538 N CA -0.491 52.606 53.050 0.079 0.000 0.939 538 N CB 1.090 39.609 38.487 0.053 0.000 1.534 538 N HN -0.007 nan 8.380 nan 0.000 0.556 539 R N 4.028 124.513 120.500 -0.024 0.000 2.537 539 R HA 0.298 4.638 4.340 0.000 0.000 0.280 539 R C -0.717 175.483 176.300 -0.165 0.000 1.058 539 R CA 0.029 55.987 56.100 -0.237 0.000 1.057 539 R CB 0.401 30.271 30.300 -0.716 0.000 0.973 539 R HN 0.552 nan 8.270 nan 0.000 0.438 540 L N 2.858 124.006 121.223 -0.125 0.000 2.343 540 L HA 0.342 4.682 4.340 0.000 0.000 0.275 540 L C 1.005 177.820 176.870 -0.092 0.000 1.056 540 L CA -0.804 53.984 54.840 -0.087 0.000 0.804 540 L CB 1.471 43.484 42.059 -0.076 0.000 1.203 540 L HN 0.836 nan 8.230 nan 0.000 0.440 541 G N 0.536 109.305 108.800 -0.052 0.000 2.138 541 G HA2 0.252 4.212 3.960 0.000 0.000 0.244 541 G HA3 0.252 4.212 3.960 0.000 0.000 0.244 541 G C 1.020 175.919 174.900 -0.002 0.000 1.166 541 G CA 0.529 45.617 45.100 -0.021 0.000 0.902 541 G HN 1.105 nan 8.290 nan 0.000 0.460 542 G N 2.436 111.249 108.800 0.021 0.000 2.253 542 G HA2 -0.334 3.626 3.960 0.000 0.000 0.251 542 G HA3 -0.334 3.626 3.960 0.000 0.000 0.251 542 G C 1.248 176.213 174.900 0.107 0.000 0.998 542 G CA 0.767 45.910 45.100 0.071 0.000 0.621 542 G HN 0.710 nan 8.290 nan 0.000 0.524 543 N N 0.670 119.411 118.700 0.068 0.000 2.368 543 N HA 0.331 5.071 4.740 0.000 0.000 0.176 543 N C 2.455 178.116 175.510 0.252 0.000 1.021 543 N CA 1.641 54.805 53.050 0.190 0.000 0.888 543 N CB -0.412 38.185 38.487 0.183 0.000 0.995 543 N HN 0.681 nan 8.380 nan 0.000 0.437 544 A N 0.928 123.778 122.820 0.050 0.000 1.898 544 A HA -0.033 4.287 4.320 0.000 0.000 0.216 544 A C 1.950 179.643 177.584 0.183 0.000 1.181 544 A CA 0.822 52.920 52.037 0.102 0.000 0.620 544 A CB -0.371 18.544 19.000 -0.142 0.000 0.819 544 A HN 0.112 nan 8.150 nan 0.000 0.442 545 I N -0.029 120.621 120.570 0.135 0.000 2.315 545 I HA -0.190 3.980 4.170 0.000 0.000 0.248 545 I C 2.921 179.136 176.117 0.164 0.000 1.117 545 I CA 1.309 62.696 61.300 0.144 0.000 1.404 545 I CB -1.543 36.527 38.000 0.116 0.000 1.071 545 I HN 0.361 nan 8.210 nan 0.000 0.419 546 A N 0.912 123.836 122.820 0.174 0.000 1.908 546 A HA -0.295 4.025 4.320 0.000 0.000 0.218 546 A C 2.122 179.824 177.584 0.197 0.000 1.181 546 A CA 2.297 54.434 52.037 0.167 0.000 0.627 546 A CB -0.776 18.345 19.000 0.202 0.000 0.818 546 A HN 0.456 nan 8.150 nan 0.000 0.445 547 D N -0.100 120.470 120.400 0.282 0.000 2.097 547 D HA -0.175 4.465 4.640 0.000 0.000 0.195 547 D C 2.140 178.630 176.300 0.316 0.000 0.989 547 D CA 2.760 56.975 54.000 0.360 0.000 0.827 547 D CB -0.548 40.478 40.800 0.376 0.000 0.966 547 D HN 0.470 nan 8.370 nan 0.000 0.456 548 T N -1.917 112.787 114.554 0.250 0.000 2.803 548 T HA -0.146 4.204 4.350 0.000 0.000 0.269 548 T C 2.109 176.916 174.700 0.178 0.000 1.052 548 T CA 1.754 63.981 62.100 0.210 0.000 1.136 548 T CB -0.771 68.210 68.868 0.188 0.000 0.864 548 T HN 0.042 nan 8.240 nan 0.000 0.467 549 V N 0.885 120.890 119.914 0.152 0.000 2.300 549 V HA -0.037 4.083 4.120 0.000 0.000 0.241 549 V C 2.940 179.034 176.094 -0.000 0.000 1.034 549 V CA 1.102 63.467 62.300 0.109 0.000 1.021 549 V CB -0.665 31.236 31.823 0.130 0.000 0.662 549 V HN 0.362 nan 8.190 nan 0.000 0.458 550 V N -0.532 119.356 119.914 -0.044 0.000 2.287 550 V HA -0.251 3.869 4.120 0.000 0.000 0.248 550 V C 2.165 178.070 176.094 -0.315 0.000 1.053 550 V CA 2.315 64.467 62.300 -0.246 0.000 1.027 550 V CB -0.683 30.934 31.823 -0.343 0.000 0.646 550 V HN 0.472 nan 8.190 nan 0.000 0.447 551 F N 0.561 120.511 119.950 0.001 0.000 2.619 551 F HA 0.252 4.779 4.527 -0.000 0.000 0.293 551 F C 2.286 178.090 175.800 0.007 0.000 1.119 551 F CA 0.672 58.675 58.000 0.004 0.000 1.445 551 F CB -0.941 38.074 39.000 0.025 0.000 1.119 551 F HN 0.149 nan 8.300 nan 0.000 0.573 552 G N 0.641 109.538 108.800 0.161 0.000 2.491 552 G HA2 -0.280 3.680 3.960 0.000 0.000 0.218 552 G HA3 -0.280 3.680 3.960 0.000 0.000 0.218 552 G C 1.840 176.745 174.900 0.008 0.000 1.180 552 G CA 0.939 46.098 45.100 0.099 0.000 0.774 552 G HN 0.250 nan 8.290 nan 0.000 0.562 553 R N -0.221 120.224 120.500 -0.092 0.000 2.073 553 R HA 0.146 4.486 4.340 0.000 0.000 0.229 553 R C 2.637 178.835 176.300 -0.169 0.000 1.120 553 R CA 0.870 56.842 56.100 -0.213 0.000 0.967 553 R CB -0.395 29.654 30.300 -0.417 0.000 0.862 553 R HN 0.369 nan 8.270 nan 0.000 0.436 554 I N 0.927 121.413 120.570 -0.141 0.000 2.208 554 I HA -0.306 3.864 4.170 0.000 0.000 0.245 554 I C 2.586 178.690 176.117 -0.022 0.000 1.097 554 I CA 1.509 62.758 61.300 -0.086 0.000 1.363 554 I CB -0.319 37.634 38.000 -0.079 0.000 1.051 554 I HN 0.213 nan 8.210 nan 0.000 0.413 555 A N 0.507 123.348 122.820 0.034 0.000 1.898 555 A HA -0.078 4.242 4.320 0.000 0.000 0.216 555 A C 2.442 179.942 177.584 -0.140 0.000 1.181 555 A CA 1.723 53.774 52.037 0.024 0.000 0.620 555 A CB -1.423 17.649 19.000 0.119 0.000 0.819 555 A HN 0.450 nan 8.150 nan 0.000 0.442 556 G N -0.265 108.477 108.800 -0.097 0.000 2.408 556 G HA2 -0.266 3.694 3.960 0.000 0.000 0.217 556 G HA3 -0.266 3.694 3.960 0.000 0.000 0.217 556 G C 1.278 176.079 174.900 -0.166 0.000 1.150 556 G CA 1.446 46.471 45.100 -0.126 0.000 0.776 556 G HN 0.579 nan 8.290 nan 0.000 0.542 557 D N 0.433 120.743 120.400 -0.151 0.000 2.117 557 D HA -0.091 4.549 4.640 0.000 0.000 0.198 557 D C 2.213 178.419 176.300 -0.155 0.000 0.982 557 D CA 0.972 54.889 54.000 -0.138 0.000 0.828 557 D CB -0.238 40.486 40.800 -0.128 0.000 0.967 557 D HN 0.170 nan 8.370 nan 0.000 0.464 558 N N -0.225 118.359 118.700 -0.192 0.000 2.270 558 N HA -0.069 4.671 4.740 0.000 0.000 0.181 558 N C 1.724 176.944 175.510 -0.482 0.000 1.016 558 N CA 0.975 53.908 53.050 -0.194 0.000 0.870 558 N CB -0.135 38.330 38.487 -0.036 0.000 0.979 558 N HN 0.255 nan 8.380 nan 0.000 0.431 559 A N 1.291 123.595 122.820 -0.861 0.000 1.883 559 A HA -0.061 4.259 4.320 0.000 0.000 0.217 559 A C 2.378 179.784 177.584 -0.296 0.000 1.186 559 A CA 1.983 53.456 52.037 -0.941 0.000 0.624 559 A CB -0.719 17.832 19.000 -0.748 0.000 0.822 559 A HN 0.326 nan 8.150 nan 0.000 0.444 560 A N -0.636 122.072 122.820 -0.187 0.000 1.898 560 A HA -0.095 4.225 4.320 0.000 0.000 0.216 560 A C 2.067 179.625 177.584 -0.043 0.000 1.181 560 A CA 2.120 54.110 52.037 -0.079 0.000 0.620 560 A CB -0.426 18.535 19.000 -0.065 0.000 0.819 560 A HN 0.450 nan 8.150 nan 0.000 0.442 561 K N -0.647 119.726 120.400 -0.046 0.000 2.044 561 K HA -0.230 4.090 4.320 0.000 0.000 0.210 561 K C 2.076 178.697 176.600 0.034 0.000 1.049 561 K CA 1.934 58.218 56.287 -0.004 0.000 0.927 561 K CB -0.446 32.057 32.500 0.005 0.000 0.713 561 K HN 0.731 nan 8.250 nan 0.000 0.443 562 H N -0.882 118.182 119.070 -0.010 0.000 2.353 562 H HA -0.055 4.501 4.556 0.000 0.000 0.300 562 H C 1.558 176.919 175.328 0.054 0.000 1.090 562 H CA 1.632 57.724 56.048 0.074 0.000 1.327 562 H CB 0.108 30.006 29.762 0.226 0.000 1.383 562 H HN 0.289 nan 8.280 nan 0.000 0.508 563 A N 1.092 123.912 122.820 0.001 0.000 2.066 563 A HA 0.084 4.404 4.320 0.000 0.000 0.218 563 A C 1.938 179.487 177.584 -0.059 0.000 1.157 563 A CA 0.284 52.296 52.037 -0.041 0.000 0.670 563 A CB -0.205 18.811 19.000 0.027 0.000 0.804 563 A HN 0.270 nan 8.150 nan 0.000 0.453 564 L N -1.317 119.878 121.223 -0.046 0.000 2.826 564 L HA 0.453 4.793 4.340 0.000 0.000 0.160 564 L C -0.213 176.627 176.870 -0.051 0.000 1.810 564 L CA -0.734 54.083 54.840 -0.037 0.000 2.452 564 L CB 0.034 42.080 42.059 -0.021 0.000 2.919 564 L HN 0.181 nan 8.230 nan 0.000 0.622 565 D N 0.000 120.380 120.400 -0.033 0.000 6.856 565 D HA 0.000 4.640 4.640 0.000 0.000 0.175 565 D CA 0.000 53.981 54.000 -0.032 0.000 0.868 565 D CB 0.000 40.775 40.800 -0.042 0.000 0.688 565 D HN 0.000 nan 8.370 nan 0.000 0.683