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 1ebl_1_A DATA FIRST_RESID 2 DATA SEQUENCE YTKIIGTGSY LPEQVRTNAD LEKXVDTSDE WIVTRTGIRE RHIAAPNETV DATA SEQUENCE STXGFEAATR AIEXAGIEKD QIGLIVVATT SATHAFPSAA CQIQSXLGIK DATA SEQUENCE GCPAFDVAAA CAGFTYALSV ADQYVKSGAV KYALVVGSDV LARTCDPTDR DATA SEQUENCE GTIIIFGDGA GAAVLAASEE PGIISTHLHA DGSYGELLTL PNADRVNPEN DATA SEQUENCE SIHLTXAGNE VFKVAVTELA HIVDETLAAN NNDRSQLDWL VPHQANLRII DATA SEQUENCE SATAKKLGXS XDNVVVTLDR HGNTSAASVP CALDEAVRDG RIKPGQLVLL DATA SEQUENCE EAFGGGFTWG SALVRF 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.880 175.900 -0.034 0.000 1.272 2 Y CA 0.000 58.079 58.100 -0.035 0.000 1.940 2 Y CB 0.000 38.439 38.460 -0.036 0.000 1.050 3 T N 1.740 116.388 114.554 0.156 0.000 2.841 3 T HA 0.566 4.913 4.350 -0.005 0.000 0.283 3 T C -1.033 173.694 174.700 0.045 0.000 1.000 3 T CA -1.013 61.130 62.100 0.071 0.000 0.977 3 T CB 1.311 70.204 68.868 0.042 0.000 0.979 3 T HN 0.281 nan 8.240 nan 0.000 0.446 4 K N 2.100 122.522 120.400 0.036 0.000 2.259 4 K HA 0.568 4.885 4.320 -0.005 0.000 0.252 4 K C -0.652 175.967 176.600 0.033 0.000 0.936 4 K CA -0.795 55.492 56.287 -0.001 0.000 0.810 4 K CB 2.077 34.590 32.500 0.021 0.000 1.143 4 K HN 0.508 nan 8.250 nan 0.000 0.427 5 I N 5.153 125.726 120.570 0.005 0.000 2.301 5 I HA 0.113 4.280 4.170 -0.005 0.000 0.292 5 I C 1.148 177.365 176.117 0.167 0.000 1.046 5 I CA 0.009 61.379 61.300 0.117 0.000 1.282 5 I CB 0.454 38.571 38.000 0.195 0.000 1.409 5 I HN 0.629 nan 8.210 nan 0.000 0.484 6 I N 2.403 123.058 120.570 0.142 0.000 4.018 6 I HA 0.527 4.694 4.170 -0.005 0.000 0.337 6 I C 0.656 176.829 176.117 0.094 0.000 1.327 6 I CA -0.162 61.212 61.300 0.124 0.000 1.100 6 I CB 0.498 38.564 38.000 0.110 0.000 1.025 6 I HN 0.489 nan 8.210 nan 0.000 0.396 7 G N 1.091 109.949 108.800 0.096 0.000 2.759 7 G HA2 0.567 4.524 3.960 -0.005 0.000 0.297 7 G HA3 0.567 4.524 3.960 -0.005 0.000 0.297 7 G C -0.973 173.968 174.900 0.068 0.000 1.434 7 G CA -0.151 44.982 45.100 0.056 0.000 0.980 7 G HN 0.174 nan 8.290 nan 0.000 0.531 8 T N -1.453 113.122 114.554 0.034 0.000 2.906 8 T HA 0.910 5.258 4.350 -0.005 0.000 0.295 8 T C 0.006 174.697 174.700 -0.015 0.000 1.061 8 T CA -0.384 61.729 62.100 0.021 0.000 1.000 8 T CB 2.365 71.233 68.868 -0.000 0.000 1.103 8 T HN 1.788 nan 8.240 nan 0.000 0.486 9 G N 0.320 109.105 108.800 -0.025 0.000 2.698 9 G HA2 0.667 4.624 3.960 -0.005 0.000 0.293 9 G HA3 0.667 4.624 3.960 -0.005 0.000 0.293 9 G C -1.130 173.743 174.900 -0.044 0.000 1.437 9 G CA -0.478 44.599 45.100 -0.038 0.000 0.852 9 G HN 1.485 nan 8.290 nan 0.000 0.499 10 S N -0.811 114.864 115.700 -0.041 0.000 2.550 10 S HA 0.768 5.235 4.470 -0.005 0.000 0.270 10 S C -1.758 172.840 174.600 -0.004 0.000 1.145 10 S CA -0.894 57.280 58.200 -0.044 0.000 0.852 10 S CB 2.109 65.255 63.200 -0.089 0.000 1.119 10 S HN 1.589 nan 8.310 nan 0.000 0.465 11 Y N 2.026 122.244 120.300 -0.137 0.000 2.386 11 Y HA 0.680 5.228 4.550 -0.005 0.000 0.334 11 Y C -2.055 173.732 175.900 -0.189 0.000 1.002 11 Y CA -1.057 56.962 58.100 -0.137 0.000 1.068 11 Y CB 1.195 39.602 38.460 -0.088 0.000 1.203 11 Y HN 0.781 nan 8.280 nan 0.000 0.443 12 L N 8.373 129.021 121.223 -0.957 0.000 2.362 12 L HA 0.541 4.878 4.340 -0.005 0.000 0.275 12 L C -2.399 173.876 176.870 -0.991 0.000 0.998 12 L CA -2.210 52.110 54.840 -0.866 0.000 0.820 12 L CB 1.507 42.916 42.059 -1.082 0.000 1.270 12 L HN 0.584 nan 8.230 nan 0.000 0.415 13 P HA 0.113 nan 4.420 nan 0.000 0.270 13 P C 0.300 177.599 177.300 -0.001 0.000 1.223 13 P CA -0.151 62.879 63.100 -0.116 0.000 0.785 13 P CB 1.256 33.031 31.700 0.125 0.000 0.923 14 E N -0.246 119.987 120.200 0.054 0.000 2.072 14 E HA -0.137 4.211 4.350 -0.005 0.000 0.191 14 E C 0.922 177.583 176.600 0.102 0.000 0.985 14 E CA 1.020 57.467 56.400 0.078 0.000 0.801 14 E CB -0.476 29.264 29.700 0.066 0.000 0.750 14 E HN 0.520 nan 8.360 nan 0.000 0.452 15 Q N 0.996 120.843 119.800 0.078 0.000 2.300 15 Q HA 0.097 4.434 4.340 -0.005 0.000 0.280 15 Q C -1.007 174.978 176.000 -0.024 0.000 1.033 15 Q CA -0.030 55.793 55.803 0.033 0.000 0.903 15 Q CB 0.608 29.368 28.738 0.037 0.000 1.195 15 Q HN -0.066 nan 8.270 nan 0.000 0.386 16 V N 4.816 124.673 119.914 -0.095 0.000 2.459 16 V HA 0.373 4.490 4.120 -0.005 0.000 0.295 16 V C -0.321 175.704 176.094 -0.116 0.000 1.029 16 V CA -0.709 61.460 62.300 -0.217 0.000 0.874 16 V CB 1.648 33.312 31.823 -0.265 0.000 0.985 16 V HN 0.750 nan 8.190 nan 0.000 0.438 17 R N 3.303 123.740 120.500 -0.106 0.000 2.215 17 R HA 0.503 4.840 4.340 -0.005 0.000 0.337 17 R C 0.256 176.526 176.300 -0.051 0.000 1.010 17 R CA -0.104 55.968 56.100 -0.048 0.000 0.871 17 R CB 0.825 31.117 30.300 -0.014 0.000 1.134 17 R HN 0.924 nan 8.270 nan 0.000 0.477 18 T N 0.661 115.191 114.554 -0.039 0.000 2.824 18 T HA 0.208 4.555 4.350 -0.005 0.000 0.277 18 T C 0.902 175.596 174.700 -0.010 0.000 0.975 18 T CA -0.774 61.307 62.100 -0.032 0.000 0.966 18 T CB 0.849 69.700 68.868 -0.029 0.000 1.054 18 T HN 0.456 nan 8.240 nan 0.000 0.533 19 N N 0.377 119.074 118.700 -0.005 0.000 2.244 19 N HA -0.006 4.731 4.740 -0.005 0.000 0.183 19 N C 2.099 177.621 175.510 0.020 0.000 1.016 19 N CA 1.290 54.349 53.050 0.015 0.000 0.866 19 N CB -0.947 37.550 38.487 0.017 0.000 0.980 19 N HN 0.794 nan 8.380 nan 0.000 0.430 20 A N 1.035 123.861 122.820 0.009 0.000 1.930 20 A HA -0.130 4.187 4.320 -0.005 0.000 0.217 20 A C 1.763 179.351 177.584 0.007 0.000 1.175 20 A CA 1.409 53.451 52.037 0.008 0.000 0.627 20 A CB -0.308 18.692 19.000 0.001 0.000 0.815 20 A HN 0.114 nan 8.150 nan 0.000 0.443 21 D N 0.107 120.510 120.400 0.004 0.000 2.117 21 D HA -0.111 4.526 4.640 -0.005 0.000 0.197 21 D C 1.899 178.207 176.300 0.013 0.000 0.987 21 D CA 1.079 55.082 54.000 0.005 0.000 0.829 21 D CB -0.289 40.511 40.800 0.000 0.000 0.961 21 D HN 0.451 nan 8.370 nan 0.000 0.460 22 L N 0.959 122.195 121.223 0.022 0.000 2.141 22 L HA -0.123 4.214 4.340 -0.005 0.000 0.209 22 L C 2.314 179.203 176.870 0.031 0.000 1.094 22 L CA 0.903 55.764 54.840 0.035 0.000 0.763 22 L CB -0.269 41.824 42.059 0.056 0.000 0.908 22 L HN -0.016 nan 8.230 nan 0.000 0.437 23 E N 0.232 120.448 120.200 0.026 0.000 2.160 23 E HA -0.157 4.190 4.350 -0.005 0.000 0.195 23 E C 0.717 177.318 176.600 0.002 0.000 0.991 23 E CA 0.925 57.334 56.400 0.015 0.000 0.810 23 E CB 0.088 29.796 29.700 0.014 0.000 0.742 23 E HN 0.495 nan 8.360 nan 0.000 0.466 27 D N 1.494 121.844 120.400 -0.084 0.000 2.398 27 D HA 0.579 5.216 4.640 -0.005 0.000 0.250 27 D C -0.118 176.063 176.300 -0.198 0.000 1.287 27 D CA 1.333 55.259 54.000 -0.123 0.000 0.992 27 D CB 0.189 40.905 40.800 -0.140 0.000 1.071 27 D HN 1.067 nan 8.370 nan 0.000 0.514 28 T N 1.074 115.550 114.554 -0.130 0.000 2.762 28 T HA 0.623 4.970 4.350 -0.005 0.000 0.301 28 T C -1.478 173.211 174.700 -0.018 0.000 1.299 28 T CA -0.615 61.407 62.100 -0.131 0.000 1.005 28 T CB 1.008 69.880 68.868 0.007 0.000 1.377 28 T HN 0.261 nan 8.240 nan 0.000 0.504 29 S N 0.516 116.263 115.700 0.078 0.000 2.548 29 S HA 0.439 4.906 4.470 -0.005 0.000 0.286 29 S C 0.569 175.267 174.600 0.162 0.000 1.098 29 S CA -0.283 57.977 58.200 0.099 0.000 0.930 29 S CB 1.758 65.008 63.200 0.082 0.000 1.070 29 S HN 0.813 nan 8.310 nan 0.000 0.480 30 D N 1.267 121.724 120.400 0.095 0.000 2.133 30 D HA -0.223 4.414 4.640 -0.005 0.000 0.195 30 D C 1.514 177.860 176.300 0.077 0.000 0.997 30 D CA 2.041 56.085 54.000 0.074 0.000 0.840 30 D CB -0.054 40.769 40.800 0.037 0.000 0.947 30 D HN 0.753 nan 8.370 nan 0.000 0.452 31 E N -1.201 119.050 120.200 0.085 0.000 2.077 31 E HA -0.179 4.168 4.350 -0.005 0.000 0.193 31 E C 1.807 178.463 176.600 0.094 0.000 0.989 31 E CA 0.942 57.383 56.400 0.068 0.000 0.800 31 E CB -0.321 29.418 29.700 0.066 0.000 0.746 31 E HN 0.518 nan 8.360 nan 0.000 0.452 32 W N 1.201 122.486 121.300 -0.024 0.000 2.358 32 W HA -0.145 4.513 4.660 -0.004 0.000 0.303 32 W C 1.834 178.334 176.519 -0.030 0.000 1.208 32 W CA 1.484 58.813 57.345 -0.027 0.000 1.274 32 W CB -0.273 29.173 29.460 -0.024 0.000 1.138 32 W HN 0.011 nan 8.180 nan 0.000 0.515 33 I N -0.206 120.409 120.570 0.076 0.000 2.179 33 I HA -0.340 3.827 4.170 -0.005 0.000 0.242 33 I C 2.161 178.146 176.117 -0.220 0.000 1.088 33 I CA 1.512 62.732 61.300 -0.133 0.000 1.357 33 I CB -1.100 36.926 38.000 0.043 0.000 1.051 33 I HN -0.185 nan 8.210 nan 0.000 0.409 34 V N 0.079 119.921 119.914 -0.121 0.000 2.343 34 V HA -0.314 3.803 4.120 -0.005 0.000 0.247 34 V C 2.579 178.572 176.094 -0.168 0.000 1.051 34 V CA 2.537 64.765 62.300 -0.121 0.000 1.036 34 V CB -0.931 30.852 31.823 -0.067 0.000 0.654 34 V HN 0.521 nan 8.190 nan 0.000 0.451 35 T N -0.441 113.998 114.554 -0.192 0.000 2.788 35 T HA -0.184 4.163 4.350 -0.005 0.000 0.268 35 T C 2.085 176.609 174.700 -0.293 0.000 1.044 35 T CA 1.287 63.265 62.100 -0.204 0.000 1.139 35 T CB -0.178 68.590 68.868 -0.167 0.000 0.867 35 T HN 0.281 nan 8.240 nan 0.000 0.454 36 R N 0.590 120.805 120.500 -0.476 0.000 2.119 36 R HA 0.064 4.401 4.340 -0.005 0.000 0.222 36 R C 2.515 178.606 176.300 -0.347 0.000 1.088 36 R CA 1.778 57.569 56.100 -0.516 0.000 0.984 36 R CB -0.843 28.907 30.300 -0.916 0.000 0.884 36 R HN 0.695 nan 8.270 nan 0.000 0.447 37 T N -5.957 108.420 114.554 -0.296 0.000 2.980 37 T HA 0.242 4.589 4.350 -0.005 0.000 0.252 37 T C 1.348 175.954 174.700 -0.157 0.000 0.962 37 T CA 0.700 62.672 62.100 -0.213 0.000 0.932 37 T CB 0.843 69.582 68.868 -0.214 0.000 1.188 37 T HN 0.275 nan 8.240 nan 0.000 0.500 38 G N 1.846 110.558 108.800 -0.146 0.000 2.179 38 G HA2 -0.197 3.760 3.960 -0.005 0.000 0.260 38 G HA3 -0.197 3.760 3.960 -0.005 0.000 0.260 38 G C 0.005 174.847 174.900 -0.096 0.000 0.977 38 G CA 0.214 45.249 45.100 -0.108 0.000 0.641 38 G HN 0.700 nan 8.290 nan 0.000 0.533 39 I N 0.092 120.600 120.570 -0.104 0.000 2.396 39 I HA 0.448 4.615 4.170 -0.005 0.000 0.292 39 I C 1.504 177.583 176.117 -0.064 0.000 0.999 39 I CA -0.668 60.582 61.300 -0.083 0.000 1.310 39 I CB 1.365 39.312 38.000 -0.090 0.000 1.404 39 I HN 0.043 nan 8.210 nan 0.000 0.496 40 R N 3.022 123.492 120.500 -0.050 0.000 2.257 40 R HA 0.294 4.631 4.340 -0.005 0.000 0.195 40 R C -0.100 176.177 176.300 -0.039 0.000 0.921 40 R CA 0.146 56.222 56.100 -0.040 0.000 1.069 40 R CB 0.628 30.905 30.300 -0.038 0.000 1.115 40 R HN 0.613 nan 8.270 nan 0.000 0.571 41 E N 0.485 120.660 120.200 -0.042 0.000 2.367 41 E HA 0.456 4.804 4.350 -0.005 0.000 0.273 41 E C -1.199 175.373 176.600 -0.045 0.000 0.903 41 E CA -0.774 55.588 56.400 -0.064 0.000 0.764 41 E CB 2.719 32.361 29.700 -0.096 0.000 1.252 41 E HN -0.086 nan 8.360 nan 0.000 0.446 42 R N 0.643 121.097 120.500 -0.075 0.000 2.725 42 R HA 0.388 4.726 4.340 -0.005 0.000 0.277 42 R C -0.861 175.383 176.300 -0.094 0.000 0.987 42 R CA -0.727 55.369 56.100 -0.007 0.000 0.901 42 R CB 1.580 31.903 30.300 0.038 0.000 1.207 42 R HN 0.452 nan 8.270 nan 0.000 0.463 43 H N 2.532 121.606 119.070 0.007 0.000 2.481 43 H HA 0.362 4.915 4.556 -0.005 0.000 0.339 43 H C -0.190 175.145 175.328 0.012 0.000 1.131 43 H CA -0.237 55.802 56.048 -0.015 0.000 1.301 43 H CB 1.453 31.169 29.762 -0.077 0.000 1.476 43 H HN 0.136 nan 8.280 nan 0.000 0.529 44 I N 1.829 122.468 120.570 0.114 0.000 2.418 44 I HA 0.186 4.353 4.170 -0.005 0.000 0.287 44 I C 0.557 176.734 176.117 0.101 0.000 1.008 44 I CA -0.824 60.531 61.300 0.092 0.000 1.104 44 I CB 0.989 39.024 38.000 0.059 0.000 1.264 44 I HN 0.567 nan 8.210 nan 0.000 0.438 45 A N 5.054 127.938 122.820 0.106 0.000 2.511 45 A HA 0.571 4.888 4.320 -0.005 0.000 0.242 45 A C 0.784 178.422 177.584 0.090 0.000 1.069 45 A CA -0.030 52.076 52.037 0.114 0.000 0.763 45 A CB 0.164 19.229 19.000 0.108 0.000 1.001 45 A HN 0.912 nan 8.150 nan 0.000 0.498 46 A N 4.043 126.919 122.820 0.094 0.000 2.429 46 A HA 0.485 4.802 4.320 -0.005 0.000 0.242 46 A C -0.997 176.621 177.584 0.057 0.000 1.088 46 A CA -0.649 51.431 52.037 0.070 0.000 0.784 46 A CB -0.458 18.585 19.000 0.073 0.000 1.038 46 A HN 0.634 nan 8.150 nan 0.000 0.501 47 P HA -0.144 nan 4.420 nan 0.000 0.218 47 P C 0.645 177.963 177.300 0.030 0.000 1.148 47 P CA 1.665 64.786 63.100 0.034 0.000 0.822 47 P CB -0.115 31.602 31.700 0.028 0.000 0.784 48 N N -1.041 117.678 118.700 0.031 0.000 2.270 48 N HA 0.003 4.740 4.740 -0.005 0.000 0.198 48 N C 0.100 175.626 175.510 0.026 0.000 1.117 48 N CA 0.129 53.194 53.050 0.024 0.000 0.845 48 N CB -0.291 38.207 38.487 0.019 0.000 0.980 48 N HN 0.173 nan 8.380 nan 0.000 0.486 49 E N 0.324 120.548 120.200 0.040 0.000 2.231 49 E HA 0.345 4.692 4.350 -0.005 0.000 0.277 49 E C -0.267 176.360 176.600 0.044 0.000 0.999 49 E CA -0.461 55.965 56.400 0.044 0.000 0.827 49 E CB 1.446 31.195 29.700 0.082 0.000 1.101 49 E HN 0.406 nan 8.360 nan 0.000 0.393 50 T N -2.444 112.132 114.554 0.035 0.000 2.804 50 T HA 0.227 4.574 4.350 -0.005 0.000 0.290 50 T C 1.195 175.923 174.700 0.046 0.000 1.099 50 T CA -0.399 61.725 62.100 0.040 0.000 1.011 50 T CB 0.725 69.615 68.868 0.037 0.000 1.291 50 T HN 0.200 nan 8.240 nan 0.000 0.523 51 V N -0.608 119.336 119.914 0.050 0.000 2.490 51 V HA -0.058 4.059 4.120 -0.005 0.000 0.250 51 V C 2.338 178.463 176.094 0.052 0.000 1.061 51 V CA 1.992 64.326 62.300 0.056 0.000 1.064 51 V CB -1.710 30.147 31.823 0.056 0.000 0.670 51 V HN 0.820 nan 8.190 nan 0.000 0.461 52 S N 0.771 116.499 115.700 0.046 0.000 2.357 52 S HA -0.045 4.422 4.470 -0.005 0.000 0.221 52 S C 1.404 176.029 174.600 0.042 0.000 1.031 52 S CA 1.280 59.506 58.200 0.044 0.000 0.982 52 S CB -0.534 62.684 63.200 0.030 0.000 0.853 52 S HN 0.967 nan 8.310 nan 0.000 0.458 56 F N 2.416 122.323 119.950 -0.072 0.000 2.126 56 F HA 0.007 4.531 4.527 -0.005 0.000 0.299 56 F C 2.523 178.268 175.800 -0.092 0.000 1.096 56 F CA 2.376 60.331 58.000 -0.075 0.000 1.255 56 F CB 0.290 39.238 39.000 -0.088 0.000 0.997 56 F HN 0.079 nan 8.300 nan 0.000 0.479 57 E N 0.782 120.807 120.200 -0.291 0.000 2.077 57 E HA -0.185 4.162 4.350 -0.005 0.000 0.193 57 E C 2.407 178.871 176.600 -0.227 0.000 0.989 57 E CA 1.184 57.352 56.400 -0.387 0.000 0.800 57 E CB -0.834 28.569 29.700 -0.496 0.000 0.746 57 E HN 0.543 nan 8.360 nan 0.000 0.452 58 A N 1.422 124.181 122.820 -0.101 0.000 1.930 58 A HA 0.013 4.331 4.320 -0.005 0.000 0.217 58 A C 2.403 179.936 177.584 -0.086 0.000 1.175 58 A CA 1.716 53.728 52.037 -0.042 0.000 0.627 58 A CB -0.433 18.571 19.000 0.006 0.000 0.815 58 A HN 0.253 nan 8.150 nan 0.000 0.443 59 A N -0.845 121.903 122.820 -0.119 0.000 1.873 59 A HA -0.079 4.238 4.320 -0.005 0.000 0.215 59 A C 2.299 179.780 177.584 -0.173 0.000 1.186 59 A CA 2.264 54.237 52.037 -0.107 0.000 0.616 59 A CB -1.331 17.622 19.000 -0.079 0.000 0.823 59 A HN 0.401 nan 8.150 nan 0.000 0.442 60 T N -0.025 114.329 114.554 -0.333 0.000 2.665 60 T HA -0.188 4.159 4.350 -0.005 0.000 0.268 60 T C 2.045 176.635 174.700 -0.183 0.000 1.035 60 T CA 1.820 63.724 62.100 -0.326 0.000 1.151 60 T CB -0.280 68.255 68.868 -0.554 0.000 0.862 60 T HN 0.550 nan 8.240 nan 0.000 0.438 61 R N 0.976 121.386 120.500 -0.150 0.000 2.075 61 R HA 0.076 4.413 4.340 -0.005 0.000 0.232 61 R C 2.843 179.103 176.300 -0.067 0.000 1.126 61 R CA 1.225 57.271 56.100 -0.090 0.000 0.963 61 R CB -0.477 29.784 30.300 -0.066 0.000 0.858 61 R HN 0.357 nan 8.270 nan 0.000 0.435 62 A N 1.341 124.125 122.820 -0.060 0.000 1.902 62 A HA -0.130 4.187 4.320 -0.005 0.000 0.217 62 A C 2.163 179.723 177.584 -0.040 0.000 1.181 62 A CA 1.204 53.222 52.037 -0.031 0.000 0.623 62 A CB -0.457 18.539 19.000 -0.006 0.000 0.818 62 A HN 0.179 nan 8.150 nan 0.000 0.443 63 I N -0.202 120.330 120.570 -0.063 0.000 2.315 63 I HA -0.169 3.998 4.170 -0.005 0.000 0.248 63 I C 1.299 177.372 176.117 -0.073 0.000 1.117 63 I CA 0.539 61.794 61.300 -0.075 0.000 1.404 63 I CB -0.366 37.584 38.000 -0.083 0.000 1.071 63 I HN 0.420 nan 8.210 nan 0.000 0.419 67 G N 0.534 109.292 108.800 -0.071 0.000 2.143 67 G HA2 -0.176 3.781 3.960 -0.005 0.000 0.248 67 G HA3 -0.176 3.781 3.960 -0.005 0.000 0.248 67 G C 0.322 175.160 174.900 -0.103 0.000 0.991 67 G CA 0.892 45.952 45.100 -0.067 0.000 0.689 67 G HN 1.919 nan 8.290 nan 0.000 0.522 68 I N -3.507 116.959 120.570 -0.173 0.000 2.918 68 I HA 0.830 4.997 4.170 -0.005 0.000 0.316 68 I C 0.103 176.125 176.117 -0.158 0.000 1.001 68 I CA -1.371 59.781 61.300 -0.246 0.000 1.142 68 I CB 1.010 38.673 38.000 -0.561 0.000 1.356 68 I HN -0.156 nan 8.210 nan 0.000 0.524 69 E N 2.472 122.597 120.200 -0.125 0.000 2.313 69 E HA 0.071 4.418 4.350 -0.005 0.000 0.276 69 E C 0.536 177.098 176.600 -0.063 0.000 1.031 69 E CA -0.283 56.079 56.400 -0.064 0.000 0.857 69 E CB 1.614 31.299 29.700 -0.026 0.000 1.040 69 E HN 0.673 nan 8.360 nan 0.000 0.408 70 K N 2.142 122.520 120.400 -0.038 0.000 2.211 70 K HA -0.181 4.136 4.320 -0.005 0.000 0.204 70 K C 0.616 177.218 176.600 0.002 0.000 1.047 70 K CA 1.601 57.876 56.287 -0.020 0.000 0.935 70 K CB 0.044 32.545 32.500 0.001 0.000 0.728 70 K HN 0.279 nan 8.250 nan 0.000 0.452 71 D N 0.709 121.114 120.400 0.009 0.000 2.378 71 D HA -0.124 4.513 4.640 -0.005 0.000 0.227 71 D C 1.245 177.571 176.300 0.043 0.000 1.012 71 D CA 0.526 54.540 54.000 0.024 0.000 0.905 71 D CB 0.099 40.912 40.800 0.021 0.000 0.895 71 D HN 0.221 nan 8.370 nan 0.000 0.532 72 Q N 0.030 119.861 119.800 0.052 0.000 2.392 72 Q HA 0.240 4.577 4.340 -0.005 0.000 0.203 72 Q C 0.677 176.792 176.000 0.192 0.000 0.917 72 Q CA -0.180 55.703 55.803 0.133 0.000 0.939 72 Q CB 0.928 29.755 28.738 0.148 0.000 1.063 72 Q HN 0.442 nan 8.270 nan 0.000 0.516 73 I N 0.672 121.302 120.570 0.100 0.000 2.533 73 I HA 0.009 4.176 4.170 -0.005 0.000 0.284 73 I C 1.291 177.459 176.117 0.085 0.000 1.109 73 I CA 0.243 61.607 61.300 0.107 0.000 1.412 73 I CB 1.198 39.228 38.000 0.049 0.000 1.396 73 I HN 0.050 nan 8.210 nan 0.000 0.543 74 G N 7.255 116.107 108.800 0.086 0.000 3.159 74 G HA2 0.342 4.299 3.960 -0.005 0.000 0.232 74 G HA3 0.342 4.299 3.960 -0.005 0.000 0.232 74 G C 0.012 174.907 174.900 -0.008 0.000 1.116 74 G CA 0.055 45.176 45.100 0.035 0.000 0.767 74 G HN 0.450 nan 8.290 nan 0.000 0.547 75 L N 0.295 121.512 121.223 -0.010 0.000 2.591 75 L HA 0.538 4.875 4.340 -0.005 0.000 0.257 75 L C -1.923 174.912 176.870 -0.058 0.000 0.935 75 L CA -0.782 54.021 54.840 -0.061 0.000 0.873 75 L CB 2.447 44.444 42.059 -0.104 0.000 1.397 75 L HN -0.091 nan 8.230 nan 0.000 0.414 76 I N 4.487 125.001 120.570 -0.094 0.000 2.468 76 I HA 0.449 4.616 4.170 -0.005 0.000 0.285 76 I C -0.799 175.155 176.117 -0.271 0.000 1.039 76 I CA -0.681 60.551 61.300 -0.113 0.000 1.074 76 I CB 2.073 40.041 38.000 -0.053 0.000 1.228 76 I HN 0.162 nan 8.210 nan 0.000 0.436 77 V N 7.038 126.766 119.914 -0.310 0.000 2.495 77 V HA 0.487 4.604 4.120 -0.005 0.000 0.298 77 V C -0.216 175.723 176.094 -0.257 0.000 1.031 77 V CA -0.727 61.257 62.300 -0.526 0.000 0.871 77 V CB 2.217 33.690 31.823 -0.583 0.000 0.988 77 V HN 0.372 nan 8.190 nan 0.000 0.432 78 V N 3.687 123.477 119.914 -0.206 0.000 2.448 78 V HA 0.717 4.834 4.120 -0.005 0.000 0.295 78 V C 0.357 176.440 176.094 -0.019 0.000 1.025 78 V CA -0.616 61.652 62.300 -0.053 0.000 0.859 78 V CB 1.830 33.648 31.823 -0.009 0.000 0.988 78 V HN 0.988 nan 8.190 nan 0.000 0.431 79 A N 3.615 126.459 122.820 0.041 0.000 2.269 79 A HA 0.779 5.096 4.320 -0.005 0.000 0.302 79 A C 0.055 177.686 177.584 0.078 0.000 1.266 79 A CA -0.142 51.934 52.037 0.065 0.000 0.894 79 A CB 0.814 19.886 19.000 0.119 0.000 1.147 79 A HN 0.842 nan 8.150 nan 0.000 0.537 80 T N 0.293 114.879 114.554 0.053 0.000 2.840 80 T HA 0.562 4.909 4.350 -0.005 0.000 0.317 80 T C 0.158 174.876 174.700 0.030 0.000 1.401 80 T CA 0.336 62.465 62.100 0.050 0.000 1.028 80 T CB 1.336 70.236 68.868 0.052 0.000 1.317 80 T HN 1.083 nan 8.240 nan 0.000 0.495 81 T N -0.709 113.857 114.554 0.020 0.000 3.332 81 T HA 0.312 4.659 4.350 -0.005 0.000 0.304 81 T C 0.525 175.224 174.700 -0.002 0.000 0.971 81 T CA 0.293 62.396 62.100 0.004 0.000 0.954 81 T CB -0.279 68.582 68.868 -0.011 0.000 1.175 81 T HN 0.708 nan 8.240 nan 0.000 0.519 82 S N 0.056 115.761 115.700 0.009 0.000 2.941 82 S HA 0.720 5.187 4.470 -0.005 0.000 0.248 82 S C 0.511 175.118 174.600 0.012 0.000 0.962 82 S CA -0.385 57.816 58.200 0.002 0.000 1.092 82 S CB 0.004 63.204 63.200 -0.001 0.000 1.113 82 S HN 0.693 nan 8.310 nan 0.000 0.512 83 A N 1.836 124.669 122.820 0.021 0.000 2.346 83 A HA 0.566 4.883 4.320 -0.005 0.000 0.252 83 A C 1.687 179.277 177.584 0.010 0.000 1.089 83 A CA 0.236 52.294 52.037 0.035 0.000 0.797 83 A CB -0.042 18.993 19.000 0.059 0.000 1.047 83 A HN 0.710 nan 8.150 nan 0.000 0.494 84 T N -1.064 113.507 114.554 0.028 0.000 2.867 84 T HA -0.012 4.335 4.350 -0.005 0.000 0.268 84 T C 0.686 175.240 174.700 -0.242 0.000 1.057 84 T CA 1.451 63.514 62.100 -0.063 0.000 1.136 84 T CB -0.401 68.483 68.868 0.027 0.000 0.874 84 T HN 0.664 nan 8.240 nan 0.000 0.466 85 H N -0.978 118.070 119.070 -0.037 0.000 2.690 85 H HA 0.659 5.212 4.556 -0.005 0.000 0.368 85 H C 1.036 176.327 175.328 -0.062 0.000 1.150 85 H CA -0.401 55.602 56.048 -0.075 0.000 1.174 85 H CB 2.201 31.918 29.762 -0.075 0.000 1.684 85 H HN 0.186 nan 8.280 nan 0.000 0.538 86 A N 3.064 125.868 122.820 -0.026 0.000 1.897 86 A HA -0.009 4.308 4.320 -0.005 0.000 0.215 86 A C 0.305 177.964 177.584 0.125 0.000 1.181 86 A CA 1.119 53.154 52.037 -0.002 0.000 0.620 86 A CB -0.274 18.672 19.000 -0.091 0.000 0.821 86 A HN 0.522 nan 8.150 nan 0.000 0.443 87 F N -2.014 118.000 119.950 0.105 0.000 2.607 87 F HA 0.678 5.202 4.527 -0.005 0.000 0.322 87 F C -3.331 172.486 175.800 0.029 0.000 1.176 87 F CA -2.881 55.159 58.000 0.067 0.000 0.977 87 F CB 0.979 40.002 39.000 0.038 0.000 1.242 87 F HN -0.189 nan 8.300 nan 0.000 0.465 88 P HA 0.276 nan 4.420 nan 0.000 0.288 88 P C -0.355 177.022 177.300 0.129 0.000 1.267 88 P CA -0.362 62.822 63.100 0.139 0.000 0.815 88 P CB 1.815 33.524 31.700 0.014 0.000 0.989 89 S N 1.371 117.157 115.700 0.144 0.000 2.587 89 S HA 0.199 4.666 4.470 -0.005 0.000 0.260 89 S C 1.541 176.191 174.600 0.084 0.000 1.353 89 S CA 0.086 58.361 58.200 0.124 0.000 0.995 89 S CB 0.210 63.488 63.200 0.130 0.000 0.912 89 S HN 0.528 nan 8.310 nan 0.000 0.568 90 A N 1.672 124.539 122.820 0.078 0.000 1.933 90 A HA 0.130 4.447 4.320 -0.005 0.000 0.218 90 A C 2.440 180.050 177.584 0.044 0.000 1.175 90 A CA 1.851 53.924 52.037 0.059 0.000 0.628 90 A CB -1.729 17.305 19.000 0.057 0.000 0.814 90 A HN 1.373 nan 8.150 nan 0.000 0.444 91 A N -0.906 121.937 122.820 0.038 0.000 1.883 91 A HA -0.207 4.110 4.320 -0.005 0.000 0.217 91 A C 2.330 179.930 177.584 0.027 0.000 1.186 91 A CA 1.748 53.795 52.037 0.017 0.000 0.624 91 A CB -1.350 17.642 19.000 -0.013 0.000 0.822 91 A HN 0.599 nan 8.150 nan 0.000 0.444 92 C N -0.915 118.408 119.300 0.039 0.000 2.413 92 C HA -0.150 4.307 4.460 -0.005 0.000 0.276 92 C C 2.953 177.949 174.990 0.009 0.000 1.236 92 C CA 1.268 60.303 59.018 0.028 0.000 1.735 92 C CB -1.448 26.314 27.740 0.036 0.000 2.031 92 C HN 0.685 nan 8.230 nan 0.000 0.474 93 Q N 0.242 120.046 119.800 0.006 0.000 2.061 93 Q HA -0.152 4.185 4.340 -0.005 0.000 0.204 93 Q C 2.123 178.113 176.000 -0.016 0.000 0.984 93 Q CA 1.550 57.342 55.803 -0.018 0.000 0.846 93 Q CB -0.252 28.477 28.738 -0.015 0.000 0.902 93 Q HN 0.677 nan 8.270 nan 0.000 0.421 94 I N 0.696 121.277 120.570 0.020 0.000 2.286 94 I HA -0.320 3.847 4.170 -0.005 0.000 0.248 94 I C 2.712 178.868 176.117 0.064 0.000 1.115 94 I CA 1.175 62.513 61.300 0.062 0.000 1.392 94 I CB -0.358 37.697 38.000 0.092 0.000 1.065 94 I HN 0.350 nan 8.210 nan 0.000 0.418 95 Q N 0.550 120.372 119.800 0.037 0.000 2.061 95 Q HA -0.186 4.151 4.340 -0.005 0.000 0.204 95 Q C 1.581 177.590 176.000 0.016 0.000 0.984 95 Q CA 1.508 57.330 55.803 0.032 0.000 0.846 95 Q CB 0.018 28.768 28.738 0.019 0.000 0.902 95 Q HN 0.417 nan 8.270 nan 0.000 0.421 99 G N 2.401 111.221 108.800 0.034 0.000 2.198 99 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.257 99 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.257 99 G C 0.031 174.942 174.900 0.018 0.000 1.042 99 G CA 0.637 45.745 45.100 0.014 0.000 0.791 99 G HN 0.504 nan 8.290 nan 0.000 0.502 100 I N -2.825 117.758 120.570 0.021 0.000 2.693 100 I HA 0.970 5.137 4.170 -0.005 0.000 0.303 100 I C -0.229 175.895 176.117 0.013 0.000 1.025 100 I CA -1.495 59.816 61.300 0.019 0.000 1.086 100 I CB 2.319 40.334 38.000 0.025 0.000 1.268 100 I HN 0.218 nan 8.210 nan 0.000 0.440 101 K N 2.318 122.724 120.400 0.011 0.000 2.502 101 K HA 0.787 5.104 4.320 -0.005 0.000 0.257 101 K C 0.039 176.643 176.600 0.007 0.000 0.938 101 K CA -0.401 55.890 56.287 0.007 0.000 0.819 101 K CB 2.145 34.646 32.500 0.002 0.000 1.333 101 K HN 1.013 nan 8.250 nan 0.000 0.434 102 G N 0.697 109.500 108.800 0.005 0.000 2.493 102 G HA2 -0.298 3.659 3.960 -0.005 0.000 0.206 102 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.206 102 G C 0.425 175.328 174.900 0.004 0.000 1.109 102 G CA -0.234 44.868 45.100 0.004 0.000 0.689 102 G HN 1.299 nan 8.290 nan 0.000 0.516 103 C N 2.835 122.139 119.300 0.007 0.000 2.689 103 C HA 0.650 5.107 4.460 -0.005 0.000 0.409 103 C C -1.120 173.873 174.990 0.005 0.000 1.293 103 C CA -1.371 57.649 59.018 0.002 0.000 2.136 103 C CB 0.732 28.475 27.740 0.005 0.000 2.719 103 C HN 0.567 nan 8.230 nan 0.000 0.644 104 P HA 0.402 nan 4.420 nan 0.000 0.268 104 P C -0.560 176.782 177.300 0.070 0.000 1.205 104 P CA 0.650 63.771 63.100 0.035 0.000 0.771 104 P CB 0.697 32.400 31.700 0.005 0.000 0.858 105 A N 3.264 126.164 122.820 0.134 0.000 2.429 105 A HA 0.753 5.070 4.320 -0.005 0.000 0.289 105 A C -1.036 176.680 177.584 0.221 0.000 1.043 105 A CA -0.495 51.596 52.037 0.090 0.000 0.722 105 A CB 0.664 19.692 19.000 0.045 0.000 1.243 105 A HN 0.502 nan 8.150 nan 0.000 0.415 106 F N -0.318 119.628 119.950 -0.006 0.000 2.711 106 F HA 0.839 5.363 4.527 -0.005 0.000 0.313 106 F C -1.382 174.434 175.800 0.026 0.000 1.141 106 F CA -1.189 56.818 58.000 0.011 0.000 0.941 106 F CB 0.889 39.892 39.000 0.004 0.000 1.349 106 F HN 0.300 nan 8.300 nan 0.000 0.464 107 D N 1.032 121.557 120.400 0.209 0.000 2.252 107 D HA 0.630 5.267 4.640 -0.005 0.000 0.245 107 D C -0.983 175.428 176.300 0.185 0.000 1.009 107 D CA -0.363 53.692 54.000 0.092 0.000 0.870 107 D CB 2.567 43.425 40.800 0.097 0.000 1.251 107 D HN 0.491 nan 8.370 nan 0.000 0.460 108 V N 0.798 120.772 119.914 0.099 0.000 2.513 108 V HA 0.704 4.821 4.120 -0.005 0.000 0.299 108 V C -0.328 175.794 176.094 0.047 0.000 1.035 108 V CA -0.788 61.585 62.300 0.121 0.000 0.889 108 V CB 1.721 33.618 31.823 0.124 0.000 0.988 108 V HN 0.708 nan 8.190 nan 0.000 0.440 109 A N 3.829 126.659 122.820 0.016 0.000 2.267 109 A HA 0.825 5.142 4.320 -0.005 0.000 0.315 109 A C 0.259 177.756 177.584 -0.145 0.000 1.297 109 A CA 0.141 52.155 52.037 -0.038 0.000 0.865 109 A CB 1.023 20.014 19.000 -0.015 0.000 1.165 109 A HN 1.468 nan 8.150 nan 0.000 0.513 110 A N 2.272 124.970 122.820 -0.202 0.000 2.602 110 A HA 0.686 5.003 4.320 -0.005 0.000 0.238 110 A C 0.851 178.301 177.584 -0.223 0.000 0.863 110 A CA 0.907 52.716 52.037 -0.381 0.000 1.148 110 A CB -1.101 17.348 19.000 -0.919 0.000 1.227 110 A HN 2.757 nan 8.150 nan 0.000 0.460 111 A N -1.073 121.676 122.820 -0.119 0.000 5.578 111 A HA -0.366 3.951 4.320 -0.005 0.000 0.312 111 A C 1.729 179.274 177.584 -0.065 0.000 1.861 111 A CA 1.389 53.384 52.037 -0.069 0.000 0.719 111 A CB -1.970 16.995 19.000 -0.058 0.000 1.323 111 A HN 1.464 nan 8.150 nan 0.000 0.387 112 C N -0.060 119.184 119.300 -0.093 0.000 2.422 112 C HA 0.264 4.721 4.460 -0.005 0.000 0.286 112 C C 2.828 177.693 174.990 -0.208 0.000 1.412 112 C CA 1.247 60.136 59.018 -0.215 0.000 1.786 112 C CB -1.910 25.556 27.740 -0.456 0.000 1.835 112 C HN 1.334 nan 8.230 nan 0.000 0.533 113 A N 0.584 123.351 122.820 -0.089 0.000 2.251 113 A HA 0.382 4.699 4.320 -0.005 0.000 0.209 113 A C 2.180 179.851 177.584 0.146 0.000 1.187 113 A CA 0.936 53.014 52.037 0.068 0.000 0.823 113 A CB -0.619 18.462 19.000 0.134 0.000 0.846 113 A HN 0.503 nan 8.150 nan 0.000 0.486 114 G N -0.066 108.769 108.800 0.059 0.000 2.513 114 G HA2 -0.321 3.636 3.960 -0.005 0.000 0.219 114 G HA3 -0.321 3.636 3.960 -0.005 0.000 0.219 114 G C 1.349 176.362 174.900 0.188 0.000 1.160 114 G CA 1.369 46.517 45.100 0.079 0.000 0.767 114 G HN 0.511 nan 8.290 nan 0.000 0.571 115 F N 2.570 122.582 119.950 0.103 0.000 2.126 115 F HA -0.156 4.368 4.527 -0.005 0.000 0.299 115 F C 3.107 178.988 175.800 0.135 0.000 1.096 115 F CA 2.358 60.424 58.000 0.110 0.000 1.255 115 F CB -0.570 38.495 39.000 0.109 0.000 0.997 115 F HN 0.259 nan 8.300 nan 0.000 0.479 116 T N -2.340 112.350 114.554 0.227 0.000 2.788 116 T HA -0.255 4.093 4.350 -0.005 0.000 0.268 116 T C 1.863 176.582 174.700 0.032 0.000 1.044 116 T CA 1.595 63.771 62.100 0.127 0.000 1.139 116 T CB -1.155 67.840 68.868 0.211 0.000 0.867 116 T HN 0.342 nan 8.240 nan 0.000 0.454 117 Y N 2.053 122.327 120.300 -0.044 0.000 2.163 117 Y HA 0.230 4.777 4.550 -0.005 0.000 0.288 117 Y C 3.117 178.962 175.900 -0.092 0.000 1.136 117 Y CA 0.733 58.800 58.100 -0.055 0.000 1.147 117 Y CB -1.009 37.437 38.460 -0.023 0.000 0.987 117 Y HN 0.330 nan 8.280 nan 0.000 0.509 118 A N -0.576 122.254 122.820 0.016 0.000 1.933 118 A HA -0.168 4.149 4.320 -0.005 0.000 0.218 118 A C 2.183 179.632 177.584 -0.224 0.000 1.175 118 A CA 1.551 53.522 52.037 -0.110 0.000 0.628 118 A CB -1.047 17.854 19.000 -0.164 0.000 0.814 118 A HN 0.421 nan 8.150 nan 0.000 0.444 119 L N -0.333 120.651 121.223 -0.398 0.000 2.017 119 L HA -0.103 4.235 4.340 -0.005 0.000 0.208 119 L C 2.671 179.446 176.870 -0.159 0.000 1.073 119 L CA 2.434 57.062 54.840 -0.352 0.000 0.745 119 L CB -0.737 41.057 42.059 -0.441 0.000 0.894 119 L HN 0.360 nan 8.230 nan 0.000 0.432 120 S N -1.403 114.213 115.700 -0.140 0.000 2.359 120 S HA -0.186 4.281 4.470 -0.005 0.000 0.224 120 S C 2.010 176.567 174.600 -0.073 0.000 1.035 120 S CA 1.667 59.793 58.200 -0.123 0.000 1.018 120 S CB -0.442 62.643 63.200 -0.192 0.000 0.876 120 S HN 0.294 nan 8.310 nan 0.000 0.448 121 V N 2.156 122.058 119.914 -0.021 0.000 2.255 121 V HA -0.204 3.913 4.120 -0.005 0.000 0.247 121 V C 2.875 179.069 176.094 0.167 0.000 1.051 121 V CA 2.022 64.378 62.300 0.093 0.000 1.018 121 V CB -1.409 30.539 31.823 0.209 0.000 0.641 121 V HN 0.637 nan 8.190 nan 0.000 0.445 122 A N -0.162 122.721 122.820 0.105 0.000 1.933 122 A HA -0.300 4.017 4.320 -0.005 0.000 0.218 122 A C 2.031 179.677 177.584 0.102 0.000 1.175 122 A CA 2.114 54.228 52.037 0.129 0.000 0.628 122 A CB -0.741 18.267 19.000 0.013 0.000 0.814 122 A HN 0.623 nan 8.150 nan 0.000 0.444 123 D N -0.773 119.641 120.400 0.023 0.000 2.123 123 D HA -0.185 4.452 4.640 -0.005 0.000 0.196 123 D C 2.077 178.364 176.300 -0.022 0.000 0.992 123 D CA 1.548 55.546 54.000 -0.003 0.000 0.833 123 D CB -0.095 40.684 40.800 -0.035 0.000 0.954 123 D HN 0.379 nan 8.370 nan 0.000 0.455 124 Q N -0.686 119.081 119.800 -0.055 0.000 2.061 124 Q HA -0.189 4.148 4.340 -0.005 0.000 0.204 124 Q C 2.351 178.260 176.000 -0.152 0.000 0.984 124 Q CA 1.267 56.980 55.803 -0.151 0.000 0.846 124 Q CB -0.722 27.864 28.738 -0.254 0.000 0.902 124 Q HN 0.569 nan 8.270 nan 0.000 0.421 125 Y N 0.065 120.353 120.300 -0.020 0.000 2.242 125 Y HA -0.176 4.371 4.550 -0.005 0.000 0.291 125 Y C 2.520 178.402 175.900 -0.030 0.000 1.137 125 Y CA 0.886 58.978 58.100 -0.013 0.000 1.181 125 Y CB -0.197 38.274 38.460 0.019 0.000 0.989 125 Y HN -0.121 nan 8.280 nan 0.000 0.527 126 V N 0.112 120.093 119.914 0.112 0.000 2.323 126 V HA -0.255 3.862 4.120 -0.005 0.000 0.244 126 V C 2.103 178.187 176.094 -0.017 0.000 1.041 126 V CA 1.697 64.019 62.300 0.036 0.000 1.025 126 V CB -0.490 31.350 31.823 0.029 0.000 0.656 126 V HN 0.326 nan 8.190 nan 0.000 0.451 127 K N 0.977 121.350 120.400 -0.045 0.000 2.152 127 K HA -0.175 4.143 4.320 -0.005 0.000 0.206 127 K C 2.302 178.832 176.600 -0.117 0.000 1.048 127 K CA 1.813 58.036 56.287 -0.108 0.000 0.933 127 K CB -0.356 32.060 32.500 -0.141 0.000 0.721 127 K HN 0.639 nan 8.250 nan 0.000 0.447 128 S N -0.679 114.967 115.700 -0.091 0.000 2.515 128 S HA 0.015 4.482 4.470 -0.005 0.000 0.231 128 S C 1.471 176.037 174.600 -0.057 0.000 0.987 128 S CA 0.824 58.972 58.200 -0.087 0.000 0.936 128 S CB 0.109 63.251 63.200 -0.097 0.000 0.766 128 S HN 0.466 nan 8.310 nan 0.000 0.528 129 G N 0.372 109.147 108.800 -0.042 0.000 2.176 129 G HA2 -0.212 3.745 3.960 -0.005 0.000 0.253 129 G HA3 -0.212 3.745 3.960 -0.005 0.000 0.253 129 G C 0.939 175.833 174.900 -0.009 0.000 0.979 129 G CA 0.224 45.303 45.100 -0.035 0.000 0.641 129 G HN 1.181 nan 8.290 nan 0.000 0.530 130 A N -0.971 121.866 122.820 0.030 0.000 1.929 130 A HA 0.564 4.881 4.320 -0.005 0.000 0.216 130 A C 1.164 178.781 177.584 0.056 0.000 1.176 130 A CA 1.902 53.981 52.037 0.070 0.000 0.628 130 A CB 0.249 19.353 19.000 0.174 0.000 0.816 130 A HN 1.143 nan 8.150 nan 0.000 0.444 131 V N 1.273 121.219 119.914 0.053 0.000 2.588 131 V HA 0.229 4.346 4.120 -0.005 0.000 0.304 131 V C 0.567 176.632 176.094 -0.048 0.000 1.042 131 V CA -0.811 61.498 62.300 0.015 0.000 0.877 131 V CB 1.920 33.770 31.823 0.044 0.000 0.996 131 V HN 0.536 nan 8.190 nan 0.000 0.425 132 K N 3.417 123.745 120.400 -0.120 0.000 2.044 132 K HA 0.037 4.355 4.320 -0.005 0.000 0.204 132 K C -0.052 176.268 176.600 -0.466 0.000 1.049 132 K CA 1.314 57.405 56.287 -0.326 0.000 0.945 132 K CB -0.050 32.199 32.500 -0.419 0.000 0.724 132 K HN 0.546 nan 8.250 nan 0.000 0.440 133 Y N -0.026 120.285 120.300 0.018 0.000 2.425 133 Y HA 0.567 5.114 4.550 -0.005 0.000 0.344 133 Y C -0.321 175.585 175.900 0.009 0.000 0.969 133 Y CA -1.216 56.894 58.100 0.017 0.000 1.052 133 Y CB 2.430 40.898 38.460 0.015 0.000 1.215 133 Y HN 0.149 nan 8.280 nan 0.000 0.451 134 A N 3.639 126.568 122.820 0.182 0.000 2.401 134 A HA 0.752 5.069 4.320 -0.005 0.000 0.310 134 A C -1.963 175.666 177.584 0.074 0.000 1.075 134 A CA -0.799 51.292 52.037 0.089 0.000 0.746 134 A CB 1.657 20.688 19.000 0.052 0.000 1.277 134 A HN 0.782 nan 8.150 nan 0.000 0.425 135 L N 2.767 124.010 121.223 0.033 0.000 2.305 135 L HA 0.666 5.003 4.340 -0.005 0.000 0.284 135 L C -1.451 175.422 176.870 0.006 0.000 1.013 135 L CA -0.603 54.254 54.840 0.028 0.000 0.819 135 L CB 1.419 43.487 42.059 0.016 0.000 1.227 135 L HN 0.491 nan 8.230 nan 0.000 0.417 136 V N 5.769 125.710 119.914 0.046 0.000 2.444 136 V HA 0.481 4.598 4.120 -0.005 0.000 0.294 136 V C -0.166 176.043 176.094 0.193 0.000 1.022 136 V CA -0.570 61.748 62.300 0.030 0.000 0.850 136 V CB 2.118 33.895 31.823 -0.076 0.000 0.992 136 V HN 0.487 nan 8.190 nan 0.000 0.426 137 V N 2.987 122.996 119.914 0.158 0.000 2.715 137 V HA 0.874 4.991 4.120 -0.005 0.000 0.310 137 V C 0.497 176.761 176.094 0.283 0.000 1.054 137 V CA -0.405 62.020 62.300 0.208 0.000 0.928 137 V CB 2.225 34.107 31.823 0.099 0.000 1.007 137 V HN 0.962 nan 8.190 nan 0.000 0.437 138 G N 1.215 110.184 108.800 0.282 0.000 2.644 138 G HA2 0.576 4.534 3.960 -0.005 0.000 0.300 138 G HA3 0.576 4.534 3.960 -0.005 0.000 0.300 138 G C -0.903 174.071 174.900 0.125 0.000 1.395 138 G CA -0.351 44.904 45.100 0.258 0.000 0.964 138 G HN 0.686 nan 8.290 nan 0.000 0.511 139 S N 1.841 117.607 115.700 0.110 0.000 2.619 139 S HA 0.691 5.158 4.470 -0.005 0.000 0.280 139 S C -1.867 172.783 174.600 0.083 0.000 1.150 139 S CA -0.751 57.502 58.200 0.087 0.000 0.978 139 S CB 1.864 65.111 63.200 0.079 0.000 1.041 139 S HN 0.511 nan 8.310 nan 0.000 0.485 140 D N 1.840 122.291 120.400 0.084 0.000 2.736 140 D HA 0.307 4.944 4.640 -0.005 0.000 0.223 140 D C -0.557 175.790 176.300 0.079 0.000 1.231 140 D CA -0.295 53.750 54.000 0.076 0.000 0.818 140 D CB 2.221 43.071 40.800 0.083 0.000 1.587 140 D HN 0.500 nan 8.370 nan 0.000 0.463 141 V N 0.732 120.682 119.914 0.059 0.000 2.611 141 V HA 0.294 4.411 4.120 -0.005 0.000 0.286 141 V C 1.466 177.582 176.094 0.037 0.000 1.118 141 V CA -0.421 61.916 62.300 0.062 0.000 1.334 141 V CB -0.206 31.650 31.823 0.055 0.000 1.555 141 V HN 0.491 nan 8.190 nan 0.000 0.594 142 L N 0.952 122.192 121.223 0.029 0.000 2.201 142 L HA -0.029 4.308 4.340 -0.005 0.000 0.212 142 L C 2.845 179.691 176.870 -0.039 0.000 1.105 142 L CA 1.609 56.393 54.840 -0.094 0.000 0.775 142 L CB -0.573 41.307 42.059 -0.299 0.000 0.913 142 L HN 0.624 nan 8.230 nan 0.000 0.440 143 A N 0.490 123.373 122.820 0.104 0.000 1.940 143 A HA -0.257 4.060 4.320 -0.005 0.000 0.219 143 A C 2.442 180.073 177.584 0.079 0.000 1.176 143 A CA 1.741 53.859 52.037 0.135 0.000 0.631 143 A CB -0.574 18.513 19.000 0.145 0.000 0.814 143 A HN 0.368 nan 8.150 nan 0.000 0.446 144 R N -0.184 120.352 120.500 0.060 0.000 2.189 144 R HA -0.106 4.231 4.340 -0.005 0.000 0.223 144 R C 1.926 178.262 176.300 0.061 0.000 1.092 144 R CA 1.831 57.965 56.100 0.056 0.000 0.989 144 R CB -0.341 29.986 30.300 0.046 0.000 0.876 144 R HN 0.654 nan 8.270 nan 0.000 0.457 145 T N -2.811 111.763 114.554 0.033 0.000 3.065 145 T HA 0.142 4.489 4.350 -0.005 0.000 0.252 145 T C 0.871 175.643 174.700 0.121 0.000 1.099 145 T CA -0.250 61.880 62.100 0.051 0.000 1.063 145 T CB -0.322 68.527 68.868 -0.032 0.000 0.948 145 T HN 0.090 nan 8.240 nan 0.000 0.506 146 C N 2.856 122.192 119.300 0.061 0.000 2.534 146 C HA 0.465 4.922 4.460 -0.005 0.000 0.385 146 C C 0.698 175.607 174.990 -0.136 0.000 1.264 146 C CA -0.940 58.095 59.018 0.027 0.000 2.342 146 C CB 0.395 28.173 27.740 0.065 0.000 2.564 146 C HN 0.533 nan 8.230 nan 0.000 0.603 147 D N 2.970 123.132 120.400 -0.396 0.000 2.358 147 D HA 0.113 4.750 4.640 -0.005 0.000 0.258 147 D C -1.148 174.981 176.300 -0.284 0.000 1.223 147 D CA -1.710 51.808 54.000 -0.804 0.000 0.886 147 D CB 0.941 41.413 40.800 -0.548 0.000 1.120 147 D HN 0.288 nan 8.370 nan 0.000 0.482 148 P HA -0.091 nan 4.420 nan 0.000 0.228 148 P C 0.860 178.130 177.300 -0.050 0.000 1.151 148 P CA 0.941 63.999 63.100 -0.071 0.000 0.770 148 P CB -0.058 31.620 31.700 -0.037 0.000 0.786 149 T N -4.740 109.771 114.554 -0.072 0.000 3.086 149 T HA 0.108 4.455 4.350 -0.005 0.000 0.250 149 T C 0.232 174.917 174.700 -0.026 0.000 1.074 149 T CA -0.247 61.830 62.100 -0.038 0.000 0.988 149 T CB -0.688 68.161 68.868 -0.033 0.000 0.988 149 T HN -0.098 nan 8.240 nan 0.000 0.530 150 D N 1.188 121.572 120.400 -0.026 0.000 2.467 150 D HA 0.306 4.943 4.640 -0.005 0.000 0.220 150 D C 1.366 177.700 176.300 0.057 0.000 1.103 150 D CA -0.676 53.332 54.000 0.013 0.000 0.886 150 D CB 0.901 41.710 40.800 0.014 0.000 1.025 150 D HN 0.096 nan 8.370 nan 0.000 0.514 151 R N 2.594 123.130 120.500 0.061 0.000 2.103 151 R HA -0.154 4.184 4.340 -0.005 0.000 0.242 151 R C 1.923 178.348 176.300 0.209 0.000 1.142 151 R CA 1.905 58.074 56.100 0.115 0.000 0.960 151 R CB -0.327 30.001 30.300 0.048 0.000 0.858 151 R HN 0.557 nan 8.270 nan 0.000 0.439 152 G N -1.263 107.655 108.800 0.196 0.000 2.448 152 G HA2 -0.267 3.690 3.960 -0.005 0.000 0.219 152 G HA3 -0.267 3.690 3.960 -0.005 0.000 0.219 152 G C 1.321 176.322 174.900 0.169 0.000 1.127 152 G CA 1.355 46.580 45.100 0.208 0.000 0.766 152 G HN 0.585 nan 8.290 nan 0.000 0.552 153 T N -1.945 112.717 114.554 0.180 0.000 3.026 153 T HA 0.164 4.511 4.350 -0.005 0.000 0.245 153 T C 2.201 177.062 174.700 0.267 0.000 1.004 153 T CA 0.325 62.581 62.100 0.259 0.000 1.069 153 T CB -0.133 68.907 68.868 0.285 0.000 1.005 153 T HN 0.008 nan 8.240 nan 0.000 0.472 154 I N 3.031 123.708 120.570 0.180 0.000 2.567 154 I HA 0.028 4.195 4.170 -0.005 0.000 0.257 154 I C 2.027 178.219 176.117 0.125 0.000 1.184 154 I CA 0.713 62.104 61.300 0.152 0.000 1.451 154 I CB -0.346 37.706 38.000 0.087 0.000 1.089 154 I HN 0.529 nan 8.210 nan 0.000 0.441 155 I N -2.857 117.775 120.570 0.104 0.000 2.928 155 I HA -0.060 4.107 4.170 -0.005 0.000 0.266 155 I C 2.036 178.132 176.117 -0.035 0.000 1.234 155 I CA 1.132 62.464 61.300 0.054 0.000 1.483 155 I CB -0.429 37.619 38.000 0.080 0.000 1.097 155 I HN 0.063 nan 8.210 nan 0.000 0.455 156 I N 0.140 120.651 120.570 -0.099 0.000 2.429 156 I HA 0.065 4.232 4.170 -0.005 0.000 0.247 156 I C 0.540 176.412 176.117 -0.409 0.000 1.099 156 I CA 0.492 61.582 61.300 -0.349 0.000 1.422 156 I CB 0.020 37.623 38.000 -0.662 0.000 1.112 156 I HN -0.004 nan 8.210 nan 0.000 0.430 157 F N 0.902 120.885 119.950 0.054 0.000 2.384 157 F HA 0.508 5.032 4.527 -0.004 0.000 0.338 157 F C 0.878 176.713 175.800 0.059 0.000 1.103 157 F CA -0.428 57.611 58.000 0.065 0.000 1.157 157 F CB 1.008 40.052 39.000 0.074 0.000 1.167 157 F HN -0.148 nan 8.300 nan 0.000 0.529 158 G N 0.889 109.845 108.800 0.259 0.000 2.816 158 G HA2 0.562 4.519 3.960 -0.005 0.000 0.288 158 G HA3 0.562 4.519 3.960 -0.005 0.000 0.288 158 G C -1.846 173.163 174.900 0.183 0.000 1.334 158 G CA -0.733 44.475 45.100 0.180 0.000 0.978 158 G HN 0.429 nan 8.290 nan 0.000 0.493 159 D N -1.060 119.423 120.400 0.138 0.000 2.433 159 D HA 0.745 5.382 4.640 -0.005 0.000 0.236 159 D C 0.348 176.690 176.300 0.071 0.000 1.026 159 D CA 0.286 54.355 54.000 0.115 0.000 0.884 159 D CB 2.006 42.873 40.800 0.113 0.000 1.384 159 D HN 0.911 nan 8.370 nan 0.000 0.477 160 G N -0.969 107.873 108.800 0.071 0.000 2.315 160 G HA2 0.617 4.574 3.960 -0.005 0.000 0.294 160 G HA3 0.617 4.574 3.960 -0.005 0.000 0.294 160 G C -2.017 172.922 174.900 0.064 0.000 1.300 160 G CA -0.157 44.962 45.100 0.033 0.000 0.843 160 G HN 0.647 nan 8.290 nan 0.000 0.527 161 A N -1.343 121.511 122.820 0.057 0.000 2.520 161 A HA 1.003 5.320 4.320 -0.005 0.000 0.298 161 A C -0.084 177.502 177.584 0.005 0.000 1.051 161 A CA 0.288 52.358 52.037 0.055 0.000 0.690 161 A CB 1.743 20.797 19.000 0.090 0.000 1.281 161 A HN 2.311 nan 8.150 nan 0.000 0.402 162 G N -0.540 108.245 108.800 -0.025 0.000 2.574 162 G HA2 0.920 4.878 3.960 -0.005 0.000 0.299 162 G HA3 0.920 4.878 3.960 -0.005 0.000 0.299 162 G C -0.641 174.238 174.900 -0.034 0.000 1.298 162 G CA -0.000 45.050 45.100 -0.083 0.000 0.952 162 G HN 1.978 nan 8.290 nan 0.000 0.477 163 A N -0.726 122.082 122.820 -0.020 0.000 2.594 163 A HA 1.020 5.337 4.320 -0.005 0.000 0.291 163 A C -0.669 176.984 177.584 0.115 0.000 1.105 163 A CA -0.098 51.992 52.037 0.088 0.000 0.694 163 A CB 1.605 20.637 19.000 0.053 0.000 1.291 163 A HN 2.325 nan 8.150 nan 0.000 0.410 164 A N -0.038 122.906 122.820 0.207 0.000 2.515 164 A HA 0.726 5.043 4.320 -0.005 0.000 0.298 164 A C -1.390 176.276 177.584 0.136 0.000 1.059 164 A CA -0.459 51.694 52.037 0.193 0.000 0.698 164 A CB 1.498 20.683 19.000 0.310 0.000 1.289 164 A HN 1.477 nan 8.150 nan 0.000 0.404 165 V N 2.766 122.745 119.914 0.107 0.000 2.417 165 V HA 0.451 4.568 4.120 -0.005 0.000 0.291 165 V C -0.300 175.866 176.094 0.120 0.000 1.024 165 V CA -0.296 62.056 62.300 0.087 0.000 0.861 165 V CB 1.217 33.060 31.823 0.034 0.000 0.985 165 V HN 0.731 nan 8.190 nan 0.000 0.436 166 L N 4.228 125.530 121.223 0.132 0.000 2.331 166 L HA 0.946 5.283 4.340 -0.005 0.000 0.275 166 L C 0.099 177.092 176.870 0.205 0.000 1.022 166 L CA -0.502 54.419 54.840 0.134 0.000 0.812 166 L CB 1.782 43.895 42.059 0.091 0.000 1.257 166 L HN 0.721 nan 8.230 nan 0.000 0.435 167 A N 1.490 124.411 122.820 0.168 0.000 2.515 167 A HA 0.822 5.139 4.320 -0.005 0.000 0.298 167 A C -0.581 177.027 177.584 0.040 0.000 1.059 167 A CA -0.554 51.575 52.037 0.153 0.000 0.698 167 A CB 1.633 20.816 19.000 0.305 0.000 1.289 167 A HN 0.767 nan 8.150 nan 0.000 0.404 168 A N 1.189 123.975 122.820 -0.056 0.000 2.477 168 A HA 0.608 4.925 4.320 -0.005 0.000 0.246 168 A C 0.645 178.233 177.584 0.006 0.000 1.078 168 A CA 0.663 52.678 52.037 -0.037 0.000 0.770 168 A CB -0.377 18.570 19.000 -0.088 0.000 1.011 168 A HN 2.256 nan 8.150 nan 0.000 0.494 169 S N 0.985 116.714 115.700 0.049 0.000 2.618 169 S HA 0.487 4.954 4.470 -0.005 0.000 0.277 169 S C 0.130 174.803 174.600 0.123 0.000 1.138 169 S CA -0.532 57.711 58.200 0.071 0.000 0.844 169 S CB 1.360 64.600 63.200 0.068 0.000 1.127 169 S HN 0.643 nan 8.310 nan 0.000 0.474 170 E N 0.193 120.454 120.200 0.103 0.000 2.230 170 E HA 0.109 4.456 4.350 -0.005 0.000 0.192 170 E C -0.018 176.689 176.600 0.178 0.000 0.987 170 E CA 0.615 57.097 56.400 0.137 0.000 0.841 170 E CB 0.212 29.955 29.700 0.072 0.000 0.783 170 E HN 0.670 nan 8.360 nan 0.000 0.481 171 E N 0.854 121.084 120.200 0.050 0.000 2.222 171 E HA 0.199 4.546 4.350 -0.005 0.000 0.267 171 E C -2.650 173.791 176.600 -0.264 0.000 0.884 171 E CA -2.876 53.431 56.400 -0.154 0.000 0.764 171 E CB 2.032 31.676 29.700 -0.092 0.000 1.169 171 E HN -0.180 nan 8.360 nan 0.000 0.413 172 P HA 0.055 nan 4.420 nan 0.000 0.276 172 P C 0.682 177.839 177.300 -0.239 0.000 1.264 172 P CA 0.074 62.900 63.100 -0.457 0.000 0.769 172 P CB 1.075 32.367 31.700 -0.681 0.000 0.840 173 G N 5.461 114.153 108.800 -0.179 0.000 3.847 173 G HA2 -0.257 3.700 3.960 -0.005 0.000 0.224 173 G HA3 -0.257 3.700 3.960 -0.005 0.000 0.224 173 G C 0.439 175.237 174.900 -0.171 0.000 0.934 173 G CA 0.171 45.137 45.100 -0.224 0.000 0.728 173 G HN 0.600 nan 8.290 nan 0.000 1.367 174 I N 2.128 122.650 120.570 -0.081 0.000 2.471 174 I HA 0.062 4.230 4.170 -0.005 0.000 0.294 174 I C 1.398 177.532 176.117 0.030 0.000 1.123 174 I CA -0.066 61.219 61.300 -0.026 0.000 1.336 174 I CB 0.415 38.415 38.000 -0.000 0.000 1.430 174 I HN 0.263 nan 8.210 nan 0.000 0.533 175 I N 4.031 124.605 120.570 0.007 0.000 2.202 175 I HA -0.151 4.017 4.170 -0.005 0.000 0.242 175 I C 1.013 177.173 176.117 0.072 0.000 1.091 175 I CA 1.065 62.385 61.300 0.033 0.000 1.368 175 I CB -0.134 37.876 38.000 0.016 0.000 1.058 175 I HN 0.753 nan 8.210 nan 0.000 0.410 176 S N -0.672 115.061 115.700 0.056 0.000 2.587 176 S HA 0.558 5.026 4.470 -0.005 0.000 0.269 176 S C -0.491 174.068 174.600 -0.070 0.000 1.154 176 S CA -0.721 57.467 58.200 -0.021 0.000 0.824 176 S CB 1.908 65.129 63.200 0.034 0.000 1.118 176 S HN 0.193 nan 8.310 nan 0.000 0.462 177 T N -0.861 113.513 114.554 -0.299 0.000 2.912 177 T HA 0.699 5.046 4.350 -0.005 0.000 0.299 177 T C -1.574 172.807 174.700 -0.532 0.000 1.052 177 T CA -0.677 61.287 62.100 -0.225 0.000 0.996 177 T CB 1.451 70.222 68.868 -0.162 0.000 1.070 177 T HN 0.782 nan 8.240 nan 0.000 0.465 178 H N 2.314 121.324 119.070 -0.099 0.000 2.744 178 H HA 0.511 5.064 4.556 -0.004 0.000 0.339 178 H C -0.970 174.185 175.328 -0.288 0.000 1.004 178 H CA -0.682 55.272 56.048 -0.156 0.000 1.257 178 H CB 1.890 31.646 29.762 -0.009 0.000 1.552 178 H HN 0.493 nan 8.280 nan 0.000 0.522 179 L N 3.878 124.820 121.223 -0.469 0.000 2.381 179 L HA 0.487 4.824 4.340 -0.005 0.000 0.268 179 L C -0.299 176.079 176.870 -0.820 0.000 0.997 179 L CA -0.693 53.766 54.840 -0.635 0.000 0.818 179 L CB 2.175 43.706 42.059 -0.879 0.000 1.310 179 L HN 0.577 nan 8.230 nan 0.000 0.416 180 H N 1.247 120.011 119.070 -0.509 0.000 3.008 180 H HA 0.834 5.387 4.556 -0.005 0.000 0.354 180 H C -1.127 173.705 175.328 -0.827 0.000 1.252 180 H CA -0.780 54.810 56.048 -0.762 0.000 1.117 180 H CB 2.458 31.454 29.762 -1.278 0.000 1.857 180 H HN 0.718 nan 8.280 nan 0.000 0.547 181 A N 1.035 123.541 122.820 -0.523 0.000 2.604 181 A HA 0.417 4.734 4.320 -0.005 0.000 0.295 181 A C -1.701 175.902 177.584 0.032 0.000 1.067 181 A CA -0.584 51.303 52.037 -0.249 0.000 0.683 181 A CB 2.138 21.129 19.000 -0.014 0.000 1.281 181 A HN 0.589 nan 8.150 nan 0.000 0.407 182 D N 1.116 121.720 120.400 0.339 0.000 2.336 182 D HA 0.410 5.047 4.640 -0.005 0.000 0.248 182 D C 0.962 177.436 176.300 0.290 0.000 1.326 182 D CA 0.407 54.641 54.000 0.390 0.000 0.973 182 D CB 1.065 42.261 40.800 0.659 0.000 1.255 182 D HN 0.695 nan 8.370 nan 0.000 0.558 183 G N 1.377 110.259 108.800 0.137 0.000 2.776 183 G HA2 -0.155 3.802 3.960 -0.005 0.000 0.209 183 G HA3 -0.155 3.802 3.960 -0.005 0.000 0.209 183 G C 1.334 176.226 174.900 -0.013 0.000 1.145 183 G CA 0.846 45.983 45.100 0.062 0.000 0.791 183 G HN 0.478 nan 8.290 nan 0.000 0.530 184 S N -0.655 115.007 115.700 -0.064 0.000 2.507 184 S HA -0.022 4.445 4.470 -0.005 0.000 0.235 184 S C 1.477 175.861 174.600 -0.360 0.000 0.988 184 S CA 0.307 58.377 58.200 -0.216 0.000 0.944 184 S CB -0.450 62.570 63.200 -0.300 0.000 0.762 184 S HN 0.462 nan 8.310 nan 0.000 0.526 185 Y N 1.686 121.820 120.300 -0.276 0.000 2.571 185 Y HA 0.416 4.963 4.550 -0.005 0.000 0.275 185 Y C 2.284 177.881 175.900 -0.504 0.000 1.179 185 Y CA -0.461 57.298 58.100 -0.568 0.000 1.242 185 Y CB -0.287 37.338 38.460 -1.392 0.000 1.126 185 Y HN 0.357 nan 8.280 nan 0.000 0.524 186 G N 0.489 109.213 108.800 -0.127 0.000 2.469 186 G HA2 -0.293 3.664 3.960 -0.005 0.000 0.219 186 G HA3 -0.293 3.664 3.960 -0.005 0.000 0.219 186 G C 1.412 176.312 174.900 -0.000 0.000 1.150 186 G CA 1.070 46.146 45.100 -0.041 0.000 0.763 186 G HN 0.435 nan 8.290 nan 0.000 0.561 187 E N -0.249 119.949 120.200 -0.004 0.000 2.347 187 E HA 0.090 4.437 4.350 -0.005 0.000 0.196 187 E C 2.249 178.897 176.600 0.080 0.000 1.008 187 E CA -0.020 56.401 56.400 0.034 0.000 0.852 187 E CB -0.055 29.658 29.700 0.022 0.000 0.783 187 E HN 0.428 nan 8.360 nan 0.000 0.505 188 L N 0.347 121.634 121.223 0.107 0.000 2.554 188 L HA 0.092 4.429 4.340 -0.005 0.000 0.226 188 L C 0.107 177.141 176.870 0.274 0.000 1.137 188 L CA 0.012 54.974 54.840 0.203 0.000 0.863 188 L CB 0.353 42.581 42.059 0.281 0.000 0.985 188 L HN 0.090 nan 8.230 nan 0.000 0.451 189 L N 0.252 121.629 121.223 0.256 0.000 2.753 189 L HA 0.346 4.683 4.340 -0.005 0.000 0.259 189 L C -0.545 176.427 176.870 0.171 0.000 0.958 189 L CA -0.046 54.946 54.840 0.252 0.000 0.955 189 L CB 1.445 43.721 42.059 0.361 0.000 1.317 189 L HN 0.031 nan 8.230 nan 0.000 0.436 190 T N 2.379 117.004 114.554 0.119 0.000 2.896 190 T HA 0.749 5.096 4.350 -0.005 0.000 0.297 190 T C -1.382 173.343 174.700 0.043 0.000 1.108 190 T CA -0.741 61.403 62.100 0.073 0.000 1.004 190 T CB 1.831 70.735 68.868 0.060 0.000 1.159 190 T HN 0.678 nan 8.240 nan 0.000 0.499 191 L N 2.618 123.852 121.223 0.019 0.000 2.529 191 L HA 0.443 4.780 4.340 -0.005 0.000 0.260 191 L C -2.692 174.174 176.870 -0.006 0.000 0.997 191 L CA -1.812 53.026 54.840 -0.004 0.000 0.885 191 L CB 1.830 43.871 42.059 -0.031 0.000 1.185 191 L HN 0.636 nan 8.230 nan 0.000 0.442 192 P HA 0.241 nan 4.420 nan 0.000 0.271 192 P C -0.762 176.520 177.300 -0.030 0.000 1.218 192 P CA -0.084 63.008 63.100 -0.015 0.000 0.780 192 P CB 0.758 32.449 31.700 -0.015 0.000 0.901 193 N N -0.204 118.479 118.700 -0.029 0.000 2.413 193 N HA 0.433 5.170 4.740 -0.005 0.000 0.266 193 N C -0.143 175.339 175.510 -0.047 0.000 1.238 193 N CA -0.819 52.207 53.050 -0.039 0.000 0.972 193 N CB 0.315 38.783 38.487 -0.031 0.000 1.210 193 N HN 0.453 nan 8.380 nan 0.000 0.547 194 A N 0.509 123.296 122.820 -0.056 0.000 2.567 194 A HA -0.063 4.254 4.320 -0.005 0.000 0.240 194 A C -0.153 177.406 177.584 -0.041 0.000 1.053 194 A CA 0.296 52.299 52.037 -0.056 0.000 0.755 194 A CB -0.067 18.896 19.000 -0.061 0.000 0.978 194 A HN 0.584 nan 8.150 nan 0.000 0.507 195 D N 2.051 122.429 120.400 -0.038 0.000 2.352 195 D HA 0.154 4.791 4.640 -0.005 0.000 0.245 195 D C 1.076 177.362 176.300 -0.023 0.000 1.224 195 D CA -0.047 53.937 54.000 -0.026 0.000 0.879 195 D CB 0.372 41.158 40.800 -0.022 0.000 1.057 195 D HN 0.562 nan 8.370 nan 0.000 0.491 196 R N 2.289 122.777 120.500 -0.019 0.000 2.275 196 R HA 0.029 4.366 4.340 -0.005 0.000 0.199 196 R C 1.619 177.912 176.300 -0.012 0.000 0.989 196 R CA 0.227 56.316 56.100 -0.017 0.000 1.016 196 R CB 0.541 30.832 30.300 -0.016 0.000 0.918 196 R HN 0.298 nan 8.270 nan 0.000 0.473 197 V N 0.700 120.608 119.914 -0.010 0.000 2.436 197 V HA -0.027 4.090 4.120 -0.005 0.000 0.240 197 V C 0.470 176.559 176.094 -0.007 0.000 1.040 197 V CA 0.996 63.292 62.300 -0.007 0.000 1.052 197 V CB -0.024 31.796 31.823 -0.004 0.000 0.707 197 V HN 0.256 nan 8.190 nan 0.000 0.469 198 N N 0.941 119.635 118.700 -0.009 0.000 2.800 198 N HA 0.269 5.006 4.740 -0.005 0.000 0.240 198 N C -2.324 173.178 175.510 -0.013 0.000 1.096 198 N CA -1.184 51.860 53.050 -0.009 0.000 0.877 198 N CB 1.605 40.088 38.487 -0.006 0.000 1.138 198 N HN 0.233 nan 8.380 nan 0.000 0.509 199 P HA -0.106 nan 4.420 nan 0.000 0.226 199 P C 1.292 178.577 177.300 -0.024 0.000 1.153 199 P CA 0.914 64.000 63.100 -0.022 0.000 0.777 199 P CB 0.390 32.077 31.700 -0.022 0.000 0.794 200 E N 0.039 120.229 120.200 -0.017 0.000 2.418 200 E HA -0.099 4.248 4.350 -0.005 0.000 0.197 200 E C 0.020 176.610 176.600 -0.017 0.000 1.026 200 E CA 0.274 56.664 56.400 -0.015 0.000 0.862 200 E CB -1.224 28.471 29.700 -0.008 0.000 0.799 200 E HN 0.356 nan 8.360 nan 0.000 0.518 201 N N 1.519 120.208 118.700 -0.018 0.000 2.454 201 N HA -0.011 4.727 4.740 -0.005 0.000 0.254 201 N C -0.306 175.183 175.510 -0.035 0.000 1.228 201 N CA -0.064 52.976 53.050 -0.017 0.000 0.900 201 N CB 0.650 39.128 38.487 -0.014 0.000 1.089 201 N HN 0.016 nan 8.380 nan 0.000 0.449 202 S N 1.260 116.945 115.700 -0.026 0.000 2.568 202 S HA 0.049 4.516 4.470 -0.005 0.000 0.282 202 S C 1.043 175.586 174.600 -0.094 0.000 1.338 202 S CA -0.452 57.715 58.200 -0.056 0.000 1.045 202 S CB 0.119 63.330 63.200 0.018 0.000 0.873 202 S HN 0.538 nan 8.310 nan 0.000 0.516 203 I N 1.221 121.663 120.570 -0.213 0.000 4.025 203 I HA 0.394 4.561 4.170 -0.005 0.000 0.336 203 I C 0.069 176.093 176.117 -0.156 0.000 1.390 203 I CA -0.676 60.521 61.300 -0.172 0.000 1.099 203 I CB -0.126 37.768 38.000 -0.177 0.000 1.049 203 I HN 0.456 nan 8.210 nan 0.000 0.394 204 H N 2.639 121.707 119.070 -0.002 0.000 2.629 204 H HA 0.215 4.768 4.556 -0.005 0.000 0.357 204 H C 0.136 175.462 175.328 -0.003 0.000 1.121 204 H CA -0.516 55.530 56.048 -0.002 0.000 1.406 204 H CB 1.669 31.438 29.762 0.012 0.000 1.456 204 H HN 0.094 nan 8.280 nan 0.000 0.579 205 L N 3.029 124.326 121.223 0.124 0.000 2.525 205 L HA 0.037 4.374 4.340 -0.005 0.000 0.278 205 L C 0.517 177.439 176.870 0.087 0.000 1.218 205 L CA 0.411 55.277 54.840 0.043 0.000 0.878 205 L CB -0.470 41.551 42.059 -0.063 0.000 1.127 205 L HN 0.893 nan 8.230 nan 0.000 0.492 209 G N 1.435 110.325 108.800 0.149 0.000 2.503 209 G HA2 -0.322 3.635 3.960 -0.005 0.000 0.221 209 G HA3 -0.322 3.635 3.960 -0.005 0.000 0.221 209 G C 1.254 176.233 174.900 0.131 0.000 1.131 209 G CA 1.663 46.846 45.100 0.137 0.000 0.756 209 G HN 0.628 nan 8.290 nan 0.000 0.572 210 N N 1.371 120.132 118.700 0.102 0.000 2.018 210 N HA -0.128 4.610 4.740 -0.005 0.000 0.196 210 N C 2.281 177.877 175.510 0.144 0.000 1.043 210 N CA 1.736 54.840 53.050 0.090 0.000 0.856 210 N CB -0.507 38.023 38.487 0.072 0.000 1.042 210 N HN 0.619 nan 8.380 nan 0.000 0.423 211 E N 0.838 121.131 120.200 0.155 0.000 2.077 211 E HA -0.085 4.262 4.350 -0.005 0.000 0.193 211 E C 2.151 178.856 176.600 0.175 0.000 0.989 211 E CA 0.881 57.386 56.400 0.176 0.000 0.800 211 E CB -0.719 29.112 29.700 0.219 0.000 0.746 211 E HN 0.129 nan 8.360 nan 0.000 0.452 212 V N 1.519 121.562 119.914 0.214 0.000 2.287 212 V HA -0.262 3.855 4.120 -0.005 0.000 0.248 212 V C 2.272 178.302 176.094 -0.107 0.000 1.053 212 V CA 2.087 64.463 62.300 0.128 0.000 1.027 212 V CB -0.849 31.092 31.823 0.197 0.000 0.646 212 V HN 0.147 nan 8.190 nan 0.000 0.447 213 F N 2.177 122.047 119.950 -0.134 0.000 2.065 213 F HA -0.293 4.230 4.527 -0.006 0.000 0.298 213 F C 2.598 178.246 175.800 -0.254 0.000 1.112 213 F CA 2.533 60.416 58.000 -0.195 0.000 1.212 213 F CB -0.349 38.581 39.000 -0.117 0.000 0.975 213 F HN 0.177 nan 8.300 nan 0.000 0.476 214 K N -0.314 120.053 120.400 -0.055 0.000 2.057 214 K HA -0.099 4.218 4.320 -0.005 0.000 0.207 214 K C 1.913 178.292 176.600 -0.368 0.000 1.049 214 K CA 1.876 58.055 56.287 -0.180 0.000 0.931 214 K CB -1.237 31.263 32.500 0.000 0.000 0.714 214 K HN 0.323 nan 8.250 nan 0.000 0.440 215 V N 2.196 121.889 119.914 -0.368 0.000 2.307 215 V HA -0.207 3.910 4.120 -0.005 0.000 0.245 215 V C 2.787 178.352 176.094 -0.883 0.000 1.045 215 V CA 1.847 63.849 62.300 -0.497 0.000 1.024 215 V CB -0.783 30.801 31.823 -0.400 0.000 0.651 215 V HN 0.475 nan 8.190 nan 0.000 0.449 216 A N 0.216 122.288 122.820 -1.248 0.000 1.873 216 A HA -0.212 4.105 4.320 -0.005 0.000 0.218 216 A C 2.412 179.368 177.584 -1.048 0.000 1.193 216 A CA 2.488 53.475 52.037 -1.751 0.000 0.629 216 A CB -0.934 17.156 19.000 -1.516 0.000 0.826 216 A HN 0.326 nan 8.150 nan 0.000 0.447 217 V N -0.221 119.166 119.914 -0.878 0.000 2.332 217 V HA -0.257 3.860 4.120 -0.005 0.000 0.248 217 V C 2.751 178.502 176.094 -0.572 0.000 1.055 217 V CA 2.534 64.422 62.300 -0.686 0.000 1.038 217 V CB -1.406 29.955 31.823 -0.770 0.000 0.651 217 V HN 0.646 nan 8.190 nan 0.000 0.450 218 T N -0.464 113.733 114.554 -0.596 0.000 2.684 218 T HA -0.179 4.169 4.350 -0.005 0.000 0.267 218 T C 1.870 176.139 174.700 -0.718 0.000 1.036 218 T CA 1.532 63.249 62.100 -0.639 0.000 1.148 218 T CB -0.245 68.309 68.868 -0.525 0.000 0.863 218 T HN 0.460 nan 8.240 nan 0.000 0.436 219 E N 0.950 120.749 120.200 -0.669 0.000 2.152 219 E HA 0.084 4.431 4.350 -0.005 0.000 0.192 219 E C 2.304 178.698 176.600 -0.344 0.000 0.983 219 E CA 0.488 56.521 56.400 -0.613 0.000 0.818 219 E CB -0.395 28.572 29.700 -1.222 0.000 0.758 219 E HN 0.455 nan 8.360 nan 0.000 0.467 220 L N 0.474 121.488 121.223 -0.349 0.000 2.093 220 L HA -0.100 4.237 4.340 -0.005 0.000 0.208 220 L C 2.445 179.257 176.870 -0.097 0.000 1.085 220 L CA 1.083 55.836 54.840 -0.146 0.000 0.755 220 L CB -0.408 41.546 42.059 -0.176 0.000 0.904 220 L HN 0.046 nan 8.230 nan 0.000 0.435 221 A N -0.706 122.006 122.820 -0.181 0.000 1.854 221 A HA -0.210 4.108 4.320 -0.005 0.000 0.214 221 A C 2.045 179.643 177.584 0.023 0.000 1.192 221 A CA 1.392 53.368 52.037 -0.101 0.000 0.611 221 A CB -0.949 17.953 19.000 -0.163 0.000 0.832 221 A HN 0.440 nan 8.150 nan 0.000 0.442 222 H N -1.193 117.836 119.070 -0.068 0.000 2.387 222 H HA -0.085 4.467 4.556 -0.005 0.000 0.299 222 H C 2.000 177.339 175.328 0.019 0.000 1.099 222 H CA 1.259 57.290 56.048 -0.029 0.000 1.315 222 H CB -0.064 29.675 29.762 -0.037 0.000 1.380 222 H HN 0.474 nan 8.280 nan 0.000 0.513 223 I N 0.591 121.277 120.570 0.193 0.000 2.614 223 I HA -0.201 3.967 4.170 -0.005 0.000 0.258 223 I C 1.756 177.930 176.117 0.095 0.000 1.189 223 I CA 0.403 61.819 61.300 0.193 0.000 1.462 223 I CB 0.117 38.319 38.000 0.338 0.000 1.092 223 I HN 0.066 nan 8.210 nan 0.000 0.442 224 V N 0.740 120.702 119.914 0.079 0.000 2.307 224 V HA -0.275 3.842 4.120 -0.005 0.000 0.245 224 V C 2.030 178.136 176.094 0.020 0.000 1.045 224 V CA 2.022 64.351 62.300 0.049 0.000 1.024 224 V CB -0.687 31.163 31.823 0.045 0.000 0.651 224 V HN 0.417 nan 8.190 nan 0.000 0.449 225 D N -0.457 119.961 120.400 0.030 0.000 2.144 225 D HA -0.165 4.472 4.640 -0.005 0.000 0.200 225 D C 2.138 178.427 176.300 -0.019 0.000 0.978 225 D CA 1.324 55.330 54.000 0.010 0.000 0.833 225 D CB -0.089 40.723 40.800 0.020 0.000 0.961 225 D HN 0.597 nan 8.370 nan 0.000 0.470 226 E N 0.274 120.461 120.200 -0.022 0.000 2.038 226 E HA -0.169 4.178 4.350 -0.005 0.000 0.195 226 E C 1.703 178.180 176.600 -0.204 0.000 1.000 226 E CA 1.645 58.003 56.400 -0.070 0.000 0.803 226 E CB 0.125 29.813 29.700 -0.021 0.000 0.750 226 E HN 0.095 nan 8.360 nan 0.000 0.448 227 T N 1.497 115.875 114.554 -0.294 0.000 2.684 227 T HA -0.146 4.201 4.350 -0.005 0.000 0.267 227 T C 1.912 176.548 174.700 -0.107 0.000 1.036 227 T CA 1.356 63.224 62.100 -0.386 0.000 1.148 227 T CB -0.187 68.569 68.868 -0.188 0.000 0.863 227 T HN 0.158 nan 8.240 nan 0.000 0.436 228 L N 0.567 121.764 121.223 -0.044 0.000 2.072 228 L HA 0.025 4.362 4.340 -0.005 0.000 0.205 228 L C 3.092 179.963 176.870 0.001 0.000 1.079 228 L CA 1.044 55.884 54.840 -0.001 0.000 0.752 228 L CB -0.704 41.358 42.059 0.006 0.000 0.906 228 L HN 0.235 nan 8.230 nan 0.000 0.436 229 A N 0.316 123.130 122.820 -0.010 0.000 1.902 229 A HA -0.158 4.159 4.320 -0.005 0.000 0.217 229 A C 2.529 180.124 177.584 0.018 0.000 1.181 229 A CA 1.614 53.652 52.037 0.002 0.000 0.623 229 A CB -0.672 18.325 19.000 -0.005 0.000 0.818 229 A HN 0.385 nan 8.150 nan 0.000 0.443 230 A N 0.005 122.839 122.820 0.024 0.000 2.024 230 A HA -0.194 4.123 4.320 -0.005 0.000 0.220 230 A C 1.552 179.185 177.584 0.081 0.000 1.164 230 A CA 1.808 53.892 52.037 0.079 0.000 0.643 230 A CB -0.633 18.477 19.000 0.184 0.000 0.806 230 A HN 0.689 nan 8.150 nan 0.000 0.451 231 N N -0.368 118.372 118.700 0.067 0.000 2.214 231 N HA 0.083 4.820 4.740 -0.005 0.000 0.214 231 N C -0.519 175.013 175.510 0.036 0.000 1.132 231 N CA -0.075 53.011 53.050 0.059 0.000 0.856 231 N CB 0.332 38.859 38.487 0.067 0.000 1.020 231 N HN 0.272 nan 8.380 nan 0.000 0.509 232 N N 0.936 119.653 118.700 0.029 0.000 2.725 232 N HA -0.200 4.537 4.740 -0.005 0.000 0.251 232 N C -1.377 174.143 175.510 0.015 0.000 1.031 232 N CA 0.817 53.879 53.050 0.019 0.000 0.720 232 N CB -1.679 36.819 38.487 0.018 0.000 0.930 232 N HN 0.517 nan 8.380 nan 0.000 0.543 233 N N 0.107 118.816 118.700 0.015 0.000 2.362 233 N HA 0.286 5.023 4.740 -0.005 0.000 0.298 233 N C -0.880 174.634 175.510 0.008 0.000 1.048 233 N CA -0.779 52.279 53.050 0.012 0.000 0.858 233 N CB 1.322 39.819 38.487 0.018 0.000 1.218 233 N HN 0.000 nan 8.380 nan 0.000 0.488 234 D N 0.791 121.194 120.400 0.004 0.000 2.329 234 D HA 0.073 4.711 4.640 -0.005 0.000 0.246 234 D C 1.179 177.478 176.300 -0.001 0.000 1.111 234 D CA -0.205 53.795 54.000 0.000 0.000 0.941 234 D CB 1.359 42.157 40.800 -0.003 0.000 1.169 234 D HN 0.433 nan 8.370 nan 0.000 0.441 235 R N 0.986 121.484 120.500 -0.004 0.000 2.117 235 R HA -0.179 4.158 4.340 -0.005 0.000 0.243 235 R C 1.920 178.211 176.300 -0.015 0.000 1.143 235 R CA 2.064 58.159 56.100 -0.007 0.000 0.968 235 R CB -0.493 29.802 30.300 -0.009 0.000 0.863 235 R HN 0.449 nan 8.270 nan 0.000 0.444 236 S N -0.739 114.950 115.700 -0.018 0.000 2.442 236 S HA -0.167 4.300 4.470 -0.005 0.000 0.236 236 S C 1.775 176.358 174.600 -0.027 0.000 1.007 236 S CA 1.027 59.211 58.200 -0.028 0.000 0.965 236 S CB -0.179 63.006 63.200 -0.025 0.000 0.773 236 S HN 0.427 nan 8.310 nan 0.000 0.504 237 Q N 0.401 120.193 119.800 -0.014 0.000 2.230 237 Q HA 0.267 4.604 4.340 -0.005 0.000 0.202 237 Q C 0.712 176.711 176.000 -0.002 0.000 0.963 237 Q CA 0.384 56.184 55.803 -0.006 0.000 0.866 237 Q CB -0.145 28.596 28.738 0.005 0.000 0.931 237 Q HN 0.493 nan 8.270 nan 0.000 0.452 238 L N 1.377 122.598 121.223 -0.004 0.000 2.410 238 L HA -0.013 4.324 4.340 -0.005 0.000 0.273 238 L C -0.058 176.785 176.870 -0.044 0.000 1.144 238 L CA 0.697 55.542 54.840 0.008 0.000 0.863 238 L CB 0.700 42.771 42.059 0.020 0.000 1.140 238 L HN 0.247 nan 8.230 nan 0.000 0.463 239 D N 3.893 124.271 120.400 -0.038 0.000 2.369 239 D HA 0.021 4.659 4.640 -0.005 0.000 0.231 239 D C -0.478 175.558 176.300 -0.440 0.000 0.967 239 D CA 1.099 54.961 54.000 -0.229 0.000 0.905 239 D CB 0.296 41.021 40.800 -0.126 0.000 1.044 239 D HN 0.475 nan 8.370 nan 0.000 0.487 240 W N 0.522 121.846 121.300 0.040 0.000 2.915 240 W HA 0.473 5.132 4.660 -0.002 0.000 0.337 240 W C -1.008 175.540 176.519 0.047 0.000 1.102 240 W CA -0.928 56.437 57.345 0.034 0.000 1.224 240 W CB 1.550 31.027 29.460 0.028 0.000 1.416 240 W HN -0.286 nan 8.180 nan 0.000 0.503 241 L N 3.704 125.120 121.223 0.321 0.000 2.313 241 L HA 0.726 5.063 4.340 -0.005 0.000 0.283 241 L C -1.022 175.969 176.870 0.201 0.000 1.013 241 L CA -0.670 54.296 54.840 0.211 0.000 0.816 241 L CB 1.451 43.590 42.059 0.134 0.000 1.236 241 L HN 0.238 nan 8.230 nan 0.000 0.419 242 V N 7.624 127.637 119.914 0.164 0.000 2.250 242 V HA 0.438 4.556 4.120 -0.005 0.000 0.268 242 V C -2.154 174.011 176.094 0.119 0.000 1.043 242 V CA -1.071 61.295 62.300 0.110 0.000 0.814 242 V CB 0.736 32.608 31.823 0.082 0.000 1.072 242 V HN 0.692 nan 8.190 nan 0.000 0.451 243 P HA 0.209 nan 4.420 nan 0.000 0.282 243 P C -0.351 177.023 177.300 0.124 0.000 1.259 243 P CA -0.481 62.691 63.100 0.120 0.000 0.826 243 P CB 0.975 32.721 31.700 0.078 0.000 1.064 244 H N 2.379 121.508 119.070 0.099 0.000 2.928 244 H HA 0.004 4.557 4.556 -0.005 0.000 0.338 244 H C 0.002 175.368 175.328 0.064 0.000 1.047 244 H CA 0.274 56.381 56.048 0.099 0.000 1.435 244 H CB 0.640 30.487 29.762 0.142 0.000 1.428 244 H HN 0.281 nan 8.280 nan 0.000 0.590 245 Q N 4.913 124.352 119.800 -0.601 0.000 3.027 245 Q HA 0.124 4.461 4.340 -0.005 0.000 0.260 245 Q C 0.978 176.694 176.000 -0.473 0.000 1.379 245 Q CA 0.137 55.708 55.803 -0.388 0.000 1.038 245 Q CB 0.586 29.186 28.738 -0.230 0.000 1.578 245 Q HN 0.672 nan 8.270 nan 0.000 0.571 246 A N 2.501 125.126 122.820 -0.325 0.000 1.873 246 A HA -0.079 4.238 4.320 -0.005 0.000 0.215 246 A C 0.846 178.354 177.584 -0.127 0.000 1.186 246 A CA 1.420 53.392 52.037 -0.107 0.000 0.616 246 A CB 0.088 19.152 19.000 0.108 0.000 0.823 246 A HN 0.777 nan 8.150 nan 0.000 0.442 247 N N -3.417 115.220 118.700 -0.105 0.000 3.545 247 N HA 0.070 4.807 4.740 -0.005 0.000 0.227 247 N C -0.197 175.271 175.510 -0.071 0.000 1.380 247 N CA -0.265 52.723 53.050 -0.103 0.000 0.892 247 N CB 0.587 39.014 38.487 -0.099 0.000 1.441 247 N HN 0.026 nan 8.380 nan 0.000 0.497 248 L N 1.593 122.771 121.223 -0.076 0.000 2.093 248 L HA 0.090 4.427 4.340 -0.005 0.000 0.208 248 L C 2.579 179.435 176.870 -0.023 0.000 1.085 248 L CA 1.606 56.412 54.840 -0.057 0.000 0.755 248 L CB -0.566 41.452 42.059 -0.070 0.000 0.904 248 L HN 0.612 nan 8.230 nan 0.000 0.435 249 R N -0.545 119.954 120.500 -0.002 0.000 2.081 249 R HA -0.149 4.188 4.340 -0.005 0.000 0.235 249 R C 2.335 178.751 176.300 0.193 0.000 1.131 249 R CA 1.889 58.039 56.100 0.083 0.000 0.960 249 R CB -0.671 29.657 30.300 0.047 0.000 0.856 249 R HN 0.506 nan 8.270 nan 0.000 0.436 250 I N 0.746 121.404 120.570 0.147 0.000 2.142 250 I HA -0.281 3.886 4.170 -0.005 0.000 0.240 250 I C 1.952 178.014 176.117 -0.091 0.000 1.078 250 I CA 1.677 62.952 61.300 -0.041 0.000 1.343 250 I CB -0.014 37.925 38.000 -0.102 0.000 1.046 250 I HN 0.107 nan 8.210 nan 0.000 0.405 251 I N 0.486 121.025 120.570 -0.051 0.000 2.179 251 I HA -0.277 3.890 4.170 -0.005 0.000 0.242 251 I C 2.593 178.686 176.117 -0.040 0.000 1.088 251 I CA 1.523 62.795 61.300 -0.047 0.000 1.357 251 I CB -0.483 37.496 38.000 -0.034 0.000 1.051 251 I HN 0.236 nan 8.210 nan 0.000 0.409 252 S N 0.858 116.544 115.700 -0.022 0.000 2.368 252 S HA -0.160 4.307 4.470 -0.005 0.000 0.225 252 S C 2.239 176.826 174.600 -0.020 0.000 1.030 252 S CA 1.345 59.535 58.200 -0.016 0.000 0.999 252 S CB -0.374 62.822 63.200 -0.006 0.000 0.844 252 S HN 0.551 nan 8.310 nan 0.000 0.459 253 A N 1.366 124.176 122.820 -0.017 0.000 1.930 253 A HA -0.072 4.245 4.320 -0.005 0.000 0.217 253 A C 2.315 179.833 177.584 -0.109 0.000 1.175 253 A CA 1.848 53.861 52.037 -0.040 0.000 0.627 253 A CB -1.228 17.759 19.000 -0.022 0.000 0.815 253 A HN 0.470 nan 8.150 nan 0.000 0.443 254 T N 0.483 114.955 114.554 -0.137 0.000 2.674 254 T HA -0.057 4.291 4.350 -0.005 0.000 0.265 254 T C 2.258 176.910 174.700 -0.080 0.000 1.039 254 T CA 1.724 63.742 62.100 -0.137 0.000 1.150 254 T CB -0.510 68.281 68.868 -0.127 0.000 0.864 254 T HN 0.588 nan 8.240 nan 0.000 0.427 255 A N 1.571 124.360 122.820 -0.052 0.000 1.902 255 A HA -0.130 4.188 4.320 -0.005 0.000 0.217 255 A C 2.232 179.796 177.584 -0.033 0.000 1.181 255 A CA 2.008 54.026 52.037 -0.032 0.000 0.623 255 A CB -0.578 18.410 19.000 -0.020 0.000 0.818 255 A HN 0.501 nan 8.150 nan 0.000 0.443 256 K N -0.080 120.299 120.400 -0.035 0.000 2.026 256 K HA -0.210 4.107 4.320 -0.005 0.000 0.208 256 K C 2.179 178.759 176.600 -0.034 0.000 1.048 256 K CA 1.899 58.169 56.287 -0.029 0.000 0.929 256 K CB -0.220 32.266 32.500 -0.023 0.000 0.713 256 K HN 0.427 nan 8.250 nan 0.000 0.439 257 K N 0.604 120.974 120.400 -0.050 0.000 2.097 257 K HA -0.104 4.213 4.320 -0.005 0.000 0.206 257 K C 2.004 178.582 176.600 -0.036 0.000 1.049 257 K CA 1.254 57.509 56.287 -0.054 0.000 0.933 257 K CB -0.017 32.425 32.500 -0.096 0.000 0.717 257 K HN 0.186 nan 8.250 nan 0.000 0.442 258 L N 0.146 121.348 121.223 -0.034 0.000 2.395 258 L HA 0.083 4.421 4.340 -0.005 0.000 0.218 258 L C 1.045 177.906 176.870 -0.015 0.000 1.130 258 L CA 0.319 55.148 54.840 -0.018 0.000 0.826 258 L CB -0.476 41.573 42.059 -0.016 0.000 0.941 258 L HN 0.526 nan 8.230 nan 0.000 0.451 264 N N 0.394 119.026 118.700 -0.113 0.000 2.322 264 N HA 0.153 4.890 4.740 -0.005 0.000 0.194 264 N C -0.378 175.208 175.510 0.126 0.000 1.126 264 N CA 0.307 53.222 53.050 -0.225 0.000 0.845 264 N CB 1.320 39.674 38.487 -0.222 0.000 0.976 264 N HN -0.033 nan 8.380 nan 0.000 0.475 265 V N 1.040 121.072 119.914 0.196 0.000 2.459 265 V HA 0.313 4.430 4.120 -0.005 0.000 0.295 265 V C 0.062 176.292 176.094 0.227 0.000 1.029 265 V CA -0.996 61.429 62.300 0.209 0.000 0.874 265 V CB 2.059 33.938 31.823 0.093 0.000 0.985 265 V HN -0.206 nan 8.190 nan 0.000 0.438 266 V N 5.743 125.757 119.914 0.168 0.000 2.408 266 V HA 0.326 4.443 4.120 -0.005 0.000 0.267 266 V C -0.023 176.064 176.094 -0.012 0.000 1.047 266 V CA -0.163 62.153 62.300 0.026 0.000 0.937 266 V CB 1.391 33.163 31.823 -0.085 0.000 0.999 266 V HN 0.624 nan 8.190 nan 0.000 0.472 267 V N 4.787 124.678 119.914 -0.039 0.000 2.487 267 V HA 0.477 4.594 4.120 -0.005 0.000 0.298 267 V C 0.704 176.722 176.094 -0.127 0.000 1.028 267 V CA 0.082 62.341 62.300 -0.068 0.000 0.860 267 V CB 1.785 33.579 31.823 -0.049 0.000 0.991 267 V HN 0.993 nan 8.190 nan 0.000 0.427 268 T N 0.321 114.774 114.554 -0.169 0.000 3.016 268 T HA 0.072 4.419 4.350 -0.005 0.000 0.271 268 T C 1.384 175.917 174.700 -0.278 0.000 0.968 268 T CA 0.358 62.272 62.100 -0.311 0.000 0.891 268 T CB -0.044 68.552 68.868 -0.454 0.000 1.149 268 T HN 0.435 nan 8.240 nan 0.000 0.524 269 L N 1.894 123.026 121.223 -0.152 0.000 2.261 269 L HA 0.050 4.387 4.340 -0.005 0.000 0.216 269 L C 1.997 178.818 176.870 -0.083 0.000 1.114 269 L CA 1.933 56.715 54.840 -0.097 0.000 0.777 269 L CB -1.278 40.715 42.059 -0.109 0.000 0.910 269 L HN 0.221 nan 8.230 nan 0.000 0.440 270 D N 0.664 121.004 120.400 -0.099 0.000 2.182 270 D HA -0.253 4.384 4.640 -0.005 0.000 0.201 270 D C 1.973 178.240 176.300 -0.055 0.000 0.986 270 D CA 1.655 55.609 54.000 -0.076 0.000 0.847 270 D CB -0.219 40.535 40.800 -0.077 0.000 0.942 270 D HN 0.538 nan 8.370 nan 0.000 0.467 271 R N -1.363 119.098 120.500 -0.065 0.000 2.279 271 R HA 0.235 4.572 4.340 -0.005 0.000 0.195 271 R C 1.868 178.299 176.300 0.219 0.000 0.905 271 R CA 0.162 56.276 56.100 0.023 0.000 1.044 271 R CB 0.223 30.515 30.300 -0.013 0.000 1.056 271 R HN 0.389 nan 8.270 nan 0.000 0.535 272 H N -0.674 118.420 119.070 0.039 0.000 2.729 272 H HA 0.251 4.804 4.556 -0.004 0.000 0.263 272 H C 0.951 176.301 175.328 0.038 0.000 0.961 272 H CA -0.177 55.917 56.048 0.077 0.000 1.217 272 H CB 0.977 30.746 29.762 0.012 0.000 1.447 272 H HN 0.289 nan 8.280 nan 0.000 0.496 273 G N 1.790 110.648 108.800 0.098 0.000 2.598 273 G HA2 -0.310 3.647 3.960 -0.005 0.000 0.244 273 G HA3 -0.310 3.647 3.960 -0.005 0.000 0.244 273 G C -0.450 174.441 174.900 -0.015 0.000 1.302 273 G CA -0.195 44.907 45.100 0.004 0.000 0.903 273 G HN 0.422 nan 8.290 nan 0.000 0.575 274 N N 0.943 119.598 118.700 -0.074 0.000 2.426 274 N HA 0.484 5.222 4.740 -0.005 0.000 0.257 274 N C 0.987 176.609 175.510 0.187 0.000 1.002 274 N CA 0.465 53.484 53.050 -0.051 0.000 0.942 274 N CB 0.877 39.201 38.487 -0.273 0.000 1.112 274 N HN 1.039 nan 8.380 nan 0.000 0.499 275 T N 0.370 115.043 114.554 0.199 0.000 3.269 275 T HA 0.225 4.573 4.350 -0.005 0.000 0.269 275 T C 0.820 175.692 174.700 0.286 0.000 0.993 275 T CA -0.096 62.143 62.100 0.231 0.000 0.909 275 T CB -0.335 68.603 68.868 0.117 0.000 1.115 275 T HN 0.462 nan 8.240 nan 0.000 0.543 276 S N 1.585 117.560 115.700 0.459 0.000 4.054 276 S HA -0.369 4.098 4.470 -0.005 0.000 0.618 276 S C 1.927 176.687 174.600 0.267 0.000 2.026 276 S CA 1.467 59.893 58.200 0.377 0.000 4.205 276 S CB -1.620 61.706 63.200 0.210 0.000 0.233 276 S HN 1.490 nan 8.310 nan 0.000 0.612 277 A N 0.728 123.644 122.820 0.160 0.000 2.070 277 A HA 0.286 4.603 4.320 -0.005 0.000 0.220 277 A C 2.370 180.052 177.584 0.163 0.000 1.159 277 A CA 2.402 54.540 52.037 0.169 0.000 0.656 277 A CB -1.134 17.956 19.000 0.149 0.000 0.800 277 A HN 1.641 nan 8.150 nan 0.000 0.453 278 A N -1.038 121.857 122.820 0.123 0.000 2.169 278 A HA 0.127 4.444 4.320 -0.005 0.000 0.212 278 A C 2.224 179.814 177.584 0.010 0.000 1.153 278 A CA 1.395 53.455 52.037 0.038 0.000 0.756 278 A CB -0.601 18.420 19.000 0.036 0.000 0.813 278 A HN 0.504 nan 8.150 nan 0.000 0.471 279 S N -0.281 115.491 115.700 0.120 0.000 2.353 279 S HA -0.153 4.314 4.470 -0.005 0.000 0.222 279 S C 1.928 176.551 174.600 0.038 0.000 1.035 279 S CA 1.925 60.189 58.200 0.106 0.000 1.025 279 S CB -0.446 62.843 63.200 0.149 0.000 0.902 279 S HN 0.312 nan 8.310 nan 0.000 0.440 280 V N 3.872 123.819 119.914 0.055 0.000 2.295 280 V HA -0.086 4.031 4.120 -0.005 0.000 0.246 280 V C -0.532 175.424 176.094 -0.229 0.000 1.049 280 V CA 2.130 64.417 62.300 -0.022 0.000 1.024 280 V CB -1.615 30.274 31.823 0.110 0.000 0.648 280 V HN 0.542 nan 8.190 nan 0.000 0.447 281 P HA -0.099 nan 4.420 nan 0.000 0.219 281 P C 1.778 178.919 177.300 -0.265 0.000 1.150 281 P CA 1.398 64.129 63.100 -0.616 0.000 0.814 281 P CB -0.191 30.887 31.700 -1.037 0.000 0.787 282 C N 0.209 119.405 119.300 -0.173 0.000 2.446 282 C HA 0.038 4.495 4.460 -0.005 0.000 0.277 282 C C 3.184 178.159 174.990 -0.025 0.000 1.275 282 C CA 1.335 60.306 59.018 -0.079 0.000 1.727 282 C CB -1.683 26.021 27.740 -0.060 0.000 2.010 282 C HN 0.248 nan 8.230 nan 0.000 0.486 283 A N 0.010 122.813 122.820 -0.028 0.000 1.898 283 A HA -0.118 4.199 4.320 -0.005 0.000 0.216 283 A C 2.029 179.546 177.584 -0.111 0.000 1.181 283 A CA 1.560 53.564 52.037 -0.056 0.000 0.620 283 A CB -0.633 18.338 19.000 -0.049 0.000 0.819 283 A HN 0.501 nan 8.150 nan 0.000 0.442 284 L N 0.355 121.512 121.223 -0.110 0.000 2.017 284 L HA -0.163 4.174 4.340 -0.005 0.000 0.208 284 L C 1.975 178.753 176.870 -0.154 0.000 1.073 284 L CA 2.812 57.575 54.840 -0.128 0.000 0.745 284 L CB -0.652 41.368 42.059 -0.064 0.000 0.894 284 L HN 0.487 nan 8.230 nan 0.000 0.432 285 D N -0.835 119.492 120.400 -0.121 0.000 2.117 285 D HA -0.272 4.365 4.640 -0.005 0.000 0.197 285 D C 2.131 178.357 176.300 -0.122 0.000 0.987 285 D CA 1.512 55.446 54.000 -0.109 0.000 0.829 285 D CB -0.088 40.662 40.800 -0.084 0.000 0.961 285 D HN 0.563 nan 8.370 nan 0.000 0.460 286 E N -0.628 119.506 120.200 -0.110 0.000 2.077 286 E HA -0.183 4.164 4.350 -0.005 0.000 0.193 286 E C 1.911 178.404 176.600 -0.178 0.000 0.989 286 E CA 1.041 57.372 56.400 -0.115 0.000 0.800 286 E CB -0.181 29.468 29.700 -0.085 0.000 0.746 286 E HN 0.341 nan 8.360 nan 0.000 0.452 287 A N 0.294 122.966 122.820 -0.246 0.000 2.014 287 A HA -0.045 4.272 4.320 -0.005 0.000 0.218 287 A C 2.277 179.645 177.584 -0.359 0.000 1.163 287 A CA 0.797 52.614 52.037 -0.367 0.000 0.652 287 A CB -0.187 18.487 19.000 -0.543 0.000 0.808 287 A HN 0.209 nan 8.150 nan 0.000 0.449 288 V N -0.073 119.658 119.914 -0.305 0.000 2.283 288 V HA -0.195 3.923 4.120 -0.005 0.000 0.243 288 V C 2.539 178.518 176.094 -0.191 0.000 1.039 288 V CA 2.044 64.173 62.300 -0.286 0.000 1.016 288 V CB -0.677 30.988 31.823 -0.264 0.000 0.650 288 V HN 0.521 nan 8.190 nan 0.000 0.449 289 R N 0.951 121.361 120.500 -0.150 0.000 2.189 289 R HA -0.115 4.222 4.340 -0.005 0.000 0.223 289 R C 1.456 177.697 176.300 -0.099 0.000 1.092 289 R CA 1.417 57.453 56.100 -0.106 0.000 0.989 289 R CB -0.266 29.983 30.300 -0.086 0.000 0.876 289 R HN 0.763 nan 8.270 nan 0.000 0.457 290 D N -1.355 118.973 120.400 -0.120 0.000 2.340 290 D HA 0.084 4.721 4.640 -0.005 0.000 0.217 290 D C 0.966 177.209 176.300 -0.094 0.000 1.081 290 D CA 0.455 54.397 54.000 -0.098 0.000 0.842 290 D CB 0.414 41.155 40.800 -0.099 0.000 0.934 290 D HN 0.160 nan 8.370 nan 0.000 0.511 291 G N 0.707 109.441 108.800 -0.111 0.000 2.148 291 G HA2 -0.423 3.535 3.960 -0.005 0.000 0.254 291 G HA3 -0.423 3.535 3.960 -0.005 0.000 0.254 291 G C 1.208 176.057 174.900 -0.084 0.000 0.981 291 G CA 0.406 45.454 45.100 -0.086 0.000 0.670 291 G HN 0.409 nan 8.290 nan 0.000 0.528 292 R N -0.411 119.983 120.500 -0.176 0.000 2.073 292 R HA 0.241 4.578 4.340 -0.005 0.000 0.229 292 R C 1.426 177.614 176.300 -0.186 0.000 1.120 292 R CA 1.036 57.021 56.100 -0.191 0.000 0.967 292 R CB -0.012 29.951 30.300 -0.563 0.000 0.862 292 R HN 0.527 nan 8.270 nan 0.000 0.436 293 I N 2.140 122.459 120.570 -0.419 0.000 2.322 293 I HA 0.069 4.236 4.170 -0.005 0.000 0.292 293 I C -0.221 175.811 176.117 -0.142 0.000 1.060 293 I CA 0.062 61.161 61.300 -0.334 0.000 1.309 293 I CB 0.998 38.646 38.000 -0.585 0.000 1.415 293 I HN 0.043 nan 8.210 nan 0.000 0.492 294 K N 7.131 127.557 120.400 0.043 0.000 2.166 294 K HA 0.521 4.838 4.320 -0.005 0.000 0.245 294 K C -2.501 174.160 176.600 0.101 0.000 0.967 294 K CA -1.852 54.470 56.287 0.058 0.000 0.863 294 K CB 0.862 33.422 32.500 0.100 0.000 1.107 294 K HN 0.182 nan 8.250 nan 0.000 0.436 295 P HA -0.078 nan 4.420 nan 0.000 0.265 295 P C 0.527 177.901 177.300 0.125 0.000 1.187 295 P CA 1.016 64.191 63.100 0.125 0.000 0.766 295 P CB 0.387 32.138 31.700 0.085 0.000 0.820 296 G N 1.168 110.051 108.800 0.139 0.000 2.205 296 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.261 296 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.261 296 G C 0.143 175.121 174.900 0.129 0.000 0.980 296 G CA -0.193 44.970 45.100 0.106 0.000 0.632 296 G HN 0.586 nan 8.290 nan 0.000 0.533 297 Q N -0.560 119.356 119.800 0.193 0.000 2.306 297 Q HA 0.633 4.970 4.340 -0.005 0.000 0.241 297 Q C -0.332 175.823 176.000 0.259 0.000 0.948 297 Q CA -0.716 55.217 55.803 0.217 0.000 0.886 297 Q CB 1.718 30.629 28.738 0.288 0.000 1.227 297 Q HN 0.262 nan 8.270 nan 0.000 0.457 298 L N 2.556 123.902 121.223 0.204 0.000 2.257 298 L HA 0.337 4.675 4.340 -0.005 0.000 0.290 298 L C -1.261 175.763 176.870 0.258 0.000 1.044 298 L CA -0.220 54.733 54.840 0.187 0.000 0.810 298 L CB 1.264 43.387 42.059 0.105 0.000 1.193 298 L HN 0.335 nan 8.230 nan 0.000 0.425 299 V N 6.429 126.530 119.914 0.311 0.000 2.495 299 V HA 0.450 4.567 4.120 -0.005 0.000 0.298 299 V C -0.334 175.915 176.094 0.257 0.000 1.031 299 V CA -0.671 61.838 62.300 0.347 0.000 0.871 299 V CB 1.832 33.934 31.823 0.465 0.000 0.988 299 V HN 0.629 nan 8.190 nan 0.000 0.432 300 L N 5.874 127.234 121.223 0.228 0.000 2.319 300 L HA 0.592 4.929 4.340 -0.005 0.000 0.281 300 L C -0.881 176.107 176.870 0.196 0.000 1.005 300 L CA -0.413 54.540 54.840 0.187 0.000 0.828 300 L CB 1.076 43.223 42.059 0.147 0.000 1.227 300 L HN 0.542 nan 8.230 nan 0.000 0.415 301 L N 5.158 126.506 121.223 0.207 0.000 2.312 301 L HA 0.533 4.870 4.340 -0.005 0.000 0.281 301 L C -0.215 176.786 176.870 0.219 0.000 1.070 301 L CA -0.386 54.585 54.840 0.219 0.000 0.805 301 L CB 1.352 43.570 42.059 0.264 0.000 1.174 301 L HN 0.639 nan 8.230 nan 0.000 0.434 302 E N 2.601 122.933 120.200 0.221 0.000 2.390 302 E HA 0.882 5.229 4.350 -0.005 0.000 0.277 302 E C -1.722 175.039 176.600 0.269 0.000 0.939 302 E CA -1.080 55.463 56.400 0.238 0.000 0.769 302 E CB 2.444 32.267 29.700 0.205 0.000 1.251 302 E HN 0.611 nan 8.360 nan 0.000 0.450 303 A N 1.660 124.662 122.820 0.304 0.000 2.604 303 A HA 0.735 5.052 4.320 -0.005 0.000 0.295 303 A C -2.079 175.719 177.584 0.357 0.000 1.067 303 A CA -0.766 51.455 52.037 0.308 0.000 0.683 303 A CB 1.395 20.540 19.000 0.241 0.000 1.281 303 A HN 0.636 nan 8.150 nan 0.000 0.407 304 F N 0.645 120.655 119.950 0.100 0.000 2.578 304 F HA 0.766 5.291 4.527 -0.004 0.000 0.311 304 F C 0.201 175.988 175.800 -0.021 0.000 1.094 304 F CA 0.522 58.572 58.000 0.085 0.000 0.923 304 F CB 2.083 41.052 39.000 -0.053 0.000 1.230 304 F HN 1.097 nan 8.300 nan 0.000 0.450 305 G N 2.046 110.496 108.800 -0.583 0.000 2.721 305 G HA2 0.480 4.438 3.960 -0.005 0.000 0.296 305 G HA3 0.480 4.438 3.960 -0.005 0.000 0.296 305 G C -0.844 173.865 174.900 -0.318 0.000 1.383 305 G CA -0.471 44.434 45.100 -0.325 0.000 0.788 305 G HN 0.981 nan 8.290 nan 0.000 0.500 306 G N -1.756 107.020 108.800 -0.041 0.000 2.491 306 G HA2 0.521 4.478 3.960 -0.005 0.000 0.238 306 G HA3 0.521 4.478 3.960 -0.005 0.000 0.238 306 G C 1.066 176.025 174.900 0.098 0.000 1.277 306 G CA 1.056 46.228 45.100 0.120 0.000 0.851 306 G HN 2.063 nan 8.290 nan 0.000 0.573 307 G N 0.603 109.519 108.800 0.194 0.000 3.031 307 G HA2 -0.185 3.772 3.960 -0.005 0.000 0.198 307 G HA3 -0.185 3.772 3.960 -0.005 0.000 0.198 307 G C 0.176 175.181 174.900 0.174 0.000 1.242 307 G CA -0.405 44.765 45.100 0.117 0.000 0.878 307 G HN 0.587 nan 8.290 nan 0.000 0.493 308 F N 3.722 123.738 119.950 0.109 0.000 2.472 308 F HA 0.599 5.123 4.527 -0.004 0.000 0.364 308 F C 1.083 176.949 175.800 0.110 0.000 1.090 308 F CA -0.147 57.880 58.000 0.047 0.000 1.188 308 F CB 0.861 39.956 39.000 0.159 0.000 1.105 308 F HN 0.325 nan 8.300 nan 0.000 0.536 309 T N 0.858 115.485 114.554 0.122 0.000 2.900 309 T HA 0.786 5.133 4.350 -0.005 0.000 0.295 309 T C -1.192 173.656 174.700 0.246 0.000 1.044 309 T CA -0.911 61.248 62.100 0.099 0.000 0.995 309 T CB 2.010 70.801 68.868 -0.128 0.000 1.072 309 T HN 0.627 nan 8.240 nan 0.000 0.473 310 W N -0.152 121.257 121.300 0.181 0.000 3.137 310 W HA 0.814 5.471 4.660 -0.004 0.000 0.324 310 W C -0.692 176.014 176.519 0.312 0.000 1.253 310 W CA -1.149 56.333 57.345 0.228 0.000 1.183 310 W CB 0.999 30.652 29.460 0.322 0.000 1.424 310 W HN 1.074 nan 8.180 nan 0.000 0.566 311 G N 0.648 109.708 108.800 0.434 0.000 2.576 311 G HA2 0.691 4.649 3.960 -0.005 0.000 0.290 311 G HA3 0.691 4.649 3.960 -0.005 0.000 0.290 311 G C -1.389 173.670 174.900 0.265 0.000 1.442 311 G CA -0.402 44.838 45.100 0.232 0.000 0.792 311 G HN 1.325 nan 8.290 nan 0.000 0.491 312 S N -1.587 114.237 115.700 0.206 0.000 2.638 312 S HA 0.943 5.410 4.470 -0.005 0.000 0.274 312 S C -0.720 173.995 174.600 0.191 0.000 1.157 312 S CA -0.157 58.177 58.200 0.223 0.000 0.826 312 S CB 1.832 65.173 63.200 0.235 0.000 1.139 312 S HN 2.430 nan 8.310 nan 0.000 0.474 313 A N 0.623 123.559 122.820 0.193 0.000 2.459 313 A HA 0.745 5.062 4.320 -0.005 0.000 0.296 313 A C -1.644 176.039 177.584 0.165 0.000 1.039 313 A CA -0.575 51.556 52.037 0.157 0.000 0.698 313 A CB 1.451 20.526 19.000 0.125 0.000 1.261 313 A HN 1.185 nan 8.150 nan 0.000 0.405 314 L N 3.225 124.536 121.223 0.145 0.000 2.280 314 L HA 0.730 5.067 4.340 -0.005 0.000 0.287 314 L C -1.084 175.824 176.870 0.064 0.000 1.023 314 L CA -0.226 54.687 54.840 0.123 0.000 0.819 314 L CB 1.531 43.667 42.059 0.129 0.000 1.212 314 L HN 0.459 nan 8.230 nan 0.000 0.420 315 V N 5.222 125.168 119.914 0.053 0.000 2.540 315 V HA 0.550 4.667 4.120 -0.005 0.000 0.302 315 V C -0.224 175.814 176.094 -0.094 0.000 1.035 315 V CA -0.776 61.472 62.300 -0.087 0.000 0.873 315 V CB 1.708 33.416 31.823 -0.193 0.000 0.992 315 V HN 0.728 nan 8.190 nan 0.000 0.428 316 R N 3.441 123.831 120.500 -0.183 0.000 2.229 316 R HA 0.586 4.923 4.340 -0.005 0.000 0.332 316 R C -1.072 175.109 176.300 -0.198 0.000 0.989 316 R CA -0.251 55.795 56.100 -0.090 0.000 0.842 316 R CB 0.531 30.791 30.300 -0.066 0.000 1.119 316 R HN 0.532 nan 8.270 nan 0.000 0.456 317 F N 0.000 119.980 119.950 0.050 0.000 2.286 317 F HA 0.000 4.524 4.527 -0.005 0.000 0.279 317 F CA 0.000 58.027 58.000 0.046 0.000 1.383 317 F CB 0.000 39.032 39.000 0.053 0.000 1.145 317 F HN 0.000 nan 8.300 nan 0.000 0.574