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 1jku_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFKHTRKLQY NAKPDRSDPI MARRLQESLG GQWGETTGMM SYLSQGWAST DATA SEQUENCE GAEKYKDLLL DTGTEEMAHV EMISTMIGYL LEDAPFGPED LKRDPSLATT DATA SEQUENCE MAGMDPEHSL VHGLNASLNN PNGAAWNAGY VTSSGNLVAD MRFNVVRESE DATA SEQUENCE ARLQVSRLYS MTEDEGVRDM LKFLLARETQ HQLQFMKAQE ELEEKYGIIV DATA SEQUENCE PGDMKEIEHS EFSHVLMNFS DGDGSKAFEG QVAKDGEKFT YQENPEAMGG DATA SEQUENCE IPHIKPGDPR LHNHQG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.135 176.300 -0.275 0.000 1.140 1 M CA 0.000 55.235 55.300 -0.108 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 F N 1.341 121.344 119.950 0.088 0.000 2.579 2 F HA 0.747 5.267 4.527 -0.011 0.000 0.324 2 F C -0.380 175.470 175.800 0.083 0.000 1.058 2 F CA -0.639 57.417 58.000 0.094 0.000 0.944 2 F CB 1.836 40.900 39.000 0.106 0.000 1.245 2 F HN 0.257 nan 8.300 nan 0.000 0.477 3 K N 0.344 120.913 120.400 0.283 0.000 2.426 3 K HA 0.384 4.698 4.320 -0.010 0.000 0.251 3 K C -1.754 174.990 176.600 0.240 0.000 0.941 3 K CA -0.894 55.516 56.287 0.205 0.000 0.808 3 K CB 2.285 34.859 32.500 0.124 0.000 1.265 3 K HN 0.763 nan 8.250 nan 0.000 0.432 4 H N -0.594 118.532 119.070 0.093 0.000 2.538 4 H HA 0.421 4.971 4.556 -0.010 0.000 0.353 4 H C -1.247 174.113 175.328 0.053 0.000 1.109 4 H CA -0.216 55.875 56.048 0.071 0.000 1.192 4 H CB 1.783 31.576 29.762 0.052 0.000 1.555 4 H HN 0.483 nan 8.280 nan 0.000 0.518 5 T N 3.546 117.772 114.554 -0.548 0.000 2.856 5 T HA 0.267 4.611 4.350 -0.010 0.000 0.283 5 T C 1.013 175.276 174.700 -0.728 0.000 1.008 5 T CA -0.780 61.057 62.100 -0.437 0.000 0.997 5 T CB 0.865 69.619 68.868 -0.189 0.000 0.992 5 T HN 0.682 nan 8.240 nan 0.000 0.454 6 R N 2.210 122.497 120.500 -0.355 0.000 2.241 6 R HA 0.057 4.390 4.340 -0.010 0.000 0.224 6 R C 0.464 176.706 176.300 -0.097 0.000 1.101 6 R CA 0.729 56.738 56.100 -0.152 0.000 0.995 6 R CB -0.150 30.139 30.300 -0.018 0.000 0.870 6 R HN 0.576 nan 8.270 nan 0.000 0.463 7 K N 1.413 121.747 120.400 -0.110 0.000 2.368 7 K HA 0.135 4.449 4.320 -0.010 0.000 0.282 7 K C 0.140 176.717 176.600 -0.038 0.000 1.035 7 K CA -0.112 56.140 56.287 -0.058 0.000 0.973 7 K CB 0.678 33.147 32.500 -0.052 0.000 0.957 7 K HN -0.049 nan 8.250 nan 0.000 0.474 8 L N 2.477 123.694 121.223 -0.010 0.000 2.453 8 L HA 0.017 4.350 4.340 -0.010 0.000 0.261 8 L C 2.011 178.889 176.870 0.014 0.000 1.179 8 L CA 0.010 54.862 54.840 0.021 0.000 0.813 8 L CB 0.433 42.506 42.059 0.023 0.000 1.110 8 L HN 0.737 nan 8.230 nan 0.000 0.466 9 Q N 0.995 120.835 119.800 0.067 0.000 2.124 9 Q HA -0.149 4.185 4.340 -0.010 0.000 0.202 9 Q C -0.597 175.381 176.000 -0.036 0.000 0.977 9 Q CA 1.587 57.436 55.803 0.077 0.000 0.850 9 Q CB 0.313 29.184 28.738 0.223 0.000 0.901 9 Q HN 0.579 nan 8.270 nan 0.000 0.429 10 Y N -0.599 119.533 120.300 -0.281 0.000 2.638 10 Y HA 0.280 4.824 4.550 -0.010 0.000 0.335 10 Y C -1.119 174.634 175.900 -0.245 0.000 1.155 10 Y CA -1.485 56.327 58.100 -0.480 0.000 1.046 10 Y CB 1.054 38.754 38.460 -1.268 0.000 1.303 10 Y HN -0.035 nan 8.280 nan 0.000 0.460 11 N N 1.990 120.187 118.700 -0.837 0.000 2.293 11 N HA 0.270 5.003 4.740 -0.010 0.000 0.253 11 N C -0.557 174.888 175.510 -0.108 0.000 1.248 11 N CA 1.198 53.982 53.050 -0.444 0.000 0.845 11 N CB 0.928 39.079 38.487 -0.561 0.000 1.073 11 N HN 0.684 nan 8.380 nan 0.000 0.464 12 A N 2.125 124.927 122.820 -0.030 0.000 3.045 12 A HA 0.147 4.461 4.320 -0.010 0.000 0.244 12 A C 0.106 177.729 177.584 0.065 0.000 0.917 12 A CA -0.487 51.589 52.037 0.065 0.000 1.075 12 A CB 0.173 19.245 19.000 0.120 0.000 1.202 12 A HN 0.546 nan 8.150 nan 0.000 0.486 13 K N 1.863 122.201 120.400 -0.103 0.000 2.376 13 K HA 0.575 4.889 4.320 -0.010 0.000 0.257 13 K C -3.027 173.407 176.600 -0.277 0.000 0.939 13 K CA -1.976 54.079 56.287 -0.386 0.000 0.809 13 K CB 2.480 34.649 32.500 -0.552 0.000 1.121 13 K HN 0.234 nan 8.250 nan 0.000 0.425 14 P HA 0.180 nan 4.420 nan 0.000 0.278 14 P C -0.504 176.700 177.300 -0.159 0.000 1.258 14 P CA -0.287 62.732 63.100 -0.136 0.000 0.811 14 P CB 0.997 32.656 31.700 -0.069 0.000 1.063 15 D N -0.008 120.331 120.400 -0.101 0.000 2.149 15 D HA -0.010 4.624 4.640 -0.010 0.000 0.201 15 D C 0.773 177.031 176.300 -0.070 0.000 0.972 15 D CA 1.417 55.364 54.000 -0.087 0.000 0.835 15 D CB 0.302 41.066 40.800 -0.061 0.000 0.966 15 D HN 0.357 nan 8.370 nan 0.000 0.476 16 R N -0.439 120.029 120.500 -0.053 0.000 2.836 16 R HA 0.400 4.734 4.340 -0.010 0.000 0.269 16 R C -0.391 175.902 176.300 -0.012 0.000 1.010 16 R CA -0.624 55.458 56.100 -0.029 0.000 0.930 16 R CB 2.073 32.361 30.300 -0.021 0.000 1.218 16 R HN -0.028 nan 8.270 nan 0.000 0.473 17 S N -0.030 115.674 115.700 0.008 0.000 2.603 17 S HA 0.278 4.741 4.470 -0.010 0.000 0.268 17 S C -0.282 174.329 174.600 0.018 0.000 1.317 17 S CA -0.342 57.873 58.200 0.025 0.000 1.012 17 S CB 1.131 64.354 63.200 0.038 0.000 0.926 17 S HN 0.627 nan 8.310 nan 0.000 0.539 18 D N 0.921 121.335 120.400 0.023 0.000 2.362 18 D HA 0.281 4.915 4.640 -0.010 0.000 0.228 18 D C -2.535 173.782 176.300 0.029 0.000 1.326 18 D CA -1.389 52.624 54.000 0.022 0.000 0.927 18 D CB 1.429 42.237 40.800 0.013 0.000 1.501 18 D HN 0.239 nan 8.370 nan 0.000 0.519 19 P HA 0.011 nan 4.420 nan 0.000 0.226 19 P C 1.680 179.023 177.300 0.072 0.000 1.153 19 P CA 0.141 63.269 63.100 0.046 0.000 0.777 19 P CB 0.588 32.328 31.700 0.066 0.000 0.794 20 I N -1.060 119.546 120.570 0.060 0.000 2.333 20 I HA -0.089 4.074 4.170 -0.010 0.000 0.246 20 I C 2.264 178.418 176.117 0.062 0.000 1.106 20 I CA 1.236 62.574 61.300 0.064 0.000 1.411 20 I CB -1.343 36.685 38.000 0.046 0.000 1.082 20 I HN 0.006 nan 8.210 nan 0.000 0.420 21 M N 1.516 121.143 119.600 0.046 0.000 2.213 21 M HA -0.088 4.386 4.480 -0.010 0.000 0.263 21 M C 2.256 178.589 176.300 0.055 0.000 1.062 21 M CA 1.834 57.159 55.300 0.042 0.000 1.105 21 M CB -0.574 32.041 32.600 0.025 0.000 1.385 21 M HN 0.188 nan 8.290 nan 0.000 0.417 22 A N -0.136 122.715 122.820 0.051 0.000 1.908 22 A HA -0.222 4.092 4.320 -0.010 0.000 0.218 22 A C 2.339 180.004 177.584 0.135 0.000 1.181 22 A CA 2.054 54.116 52.037 0.043 0.000 0.627 22 A CB -0.794 18.175 19.000 -0.052 0.000 0.818 22 A HN 0.603 nan 8.150 nan 0.000 0.445 23 R N -0.436 120.173 120.500 0.182 0.000 2.081 23 R HA -0.119 4.215 4.340 -0.010 0.000 0.235 23 R C 2.413 178.788 176.300 0.125 0.000 1.131 23 R CA 1.514 57.740 56.100 0.209 0.000 0.960 23 R CB -0.241 30.150 30.300 0.151 0.000 0.856 23 R HN 0.545 nan 8.270 nan 0.000 0.436 24 R N 0.224 120.780 120.500 0.093 0.000 2.081 24 R HA -0.109 4.225 4.340 -0.010 0.000 0.235 24 R C 2.350 178.697 176.300 0.078 0.000 1.131 24 R CA 1.380 57.525 56.100 0.074 0.000 0.960 24 R CB -0.420 29.915 30.300 0.060 0.000 0.856 24 R HN 0.276 nan 8.270 nan 0.000 0.436 25 L N 1.122 122.393 121.223 0.080 0.000 2.362 25 L HA -0.153 4.181 4.340 -0.010 0.000 0.219 25 L C 2.356 179.278 176.870 0.085 0.000 1.134 25 L CA 0.716 55.603 54.840 0.077 0.000 0.807 25 L CB -0.308 41.793 42.059 0.069 0.000 0.927 25 L HN 0.213 nan 8.230 nan 0.000 0.447 26 Q N -0.160 119.701 119.800 0.101 0.000 2.297 26 Q HA -0.260 4.074 4.340 -0.010 0.000 0.208 26 Q C 1.925 177.978 176.000 0.090 0.000 0.981 26 Q CA 1.250 57.112 55.803 0.099 0.000 0.876 26 Q CB -0.033 28.766 28.738 0.102 0.000 0.921 26 Q HN 0.462 nan 8.270 nan 0.000 0.446 27 E N 0.454 120.705 120.200 0.085 0.000 2.085 27 E HA -0.103 4.240 4.350 -0.010 0.000 0.194 27 E C 1.730 178.386 176.600 0.094 0.000 0.994 27 E CA 1.463 57.915 56.400 0.085 0.000 0.801 27 E CB -0.045 29.702 29.700 0.078 0.000 0.743 27 E HN 0.124 nan 8.360 nan 0.000 0.453 28 S N -0.485 115.269 115.700 0.090 0.000 2.489 28 S HA -0.004 4.460 4.470 -0.010 0.000 0.228 28 S C 1.455 176.106 174.600 0.085 0.000 0.995 28 S CA 0.538 58.794 58.200 0.094 0.000 0.934 28 S CB -0.052 63.200 63.200 0.087 0.000 0.771 28 S HN 0.234 nan 8.310 nan 0.000 0.522 29 L N 1.110 122.376 121.223 0.073 0.000 2.185 29 L HA 0.397 4.731 4.340 -0.010 0.000 0.198 29 L C 1.850 178.742 176.870 0.038 0.000 1.079 29 L CA 1.654 56.516 54.840 0.037 0.000 0.780 29 L CB -0.878 41.197 42.059 0.027 0.000 0.955 29 L HN 0.252 nan 8.230 nan 0.000 0.462 30 G N -0.903 107.965 108.800 0.114 0.000 3.324 30 G HA2 0.351 4.305 3.960 -0.010 0.000 0.251 30 G HA3 0.351 4.305 3.960 -0.010 0.000 0.251 30 G C 0.572 175.699 174.900 0.379 0.000 1.072 30 G CA 0.285 45.532 45.100 0.244 0.000 0.787 30 G HN 0.562 nan 8.290 nan 0.000 0.537 31 G N -0.775 108.159 108.800 0.222 0.000 2.562 31 G HA2 0.315 4.269 3.960 -0.010 0.000 0.275 31 G HA3 0.315 4.269 3.960 -0.010 0.000 0.275 31 G C 0.788 175.585 174.900 -0.171 0.000 1.196 31 G CA -0.040 45.105 45.100 0.075 0.000 0.908 31 G HN 0.206 nan 8.290 nan 0.000 0.524 32 Q N -0.559 118.828 119.800 -0.688 0.000 2.118 32 Q HA -0.176 4.158 4.340 -0.010 0.000 0.211 32 Q C 1.130 176.584 176.000 -0.910 0.000 0.998 32 Q CA 1.993 56.886 55.803 -1.516 0.000 0.872 32 Q CB -0.120 27.922 28.738 -1.161 0.000 0.925 32 Q HN 0.711 nan 8.270 nan 0.000 0.414 33 W N 0.105 121.279 121.300 -0.210 0.000 3.067 33 W HA 0.398 5.052 4.660 -0.011 0.000 0.417 33 W C 0.692 177.209 176.519 -0.005 0.000 1.029 33 W CA -0.509 56.786 57.345 -0.084 0.000 1.992 33 W CB 0.369 29.780 29.460 -0.081 0.000 1.122 33 W HN 0.168 nan 8.180 nan 0.000 0.681 34 G N 0.352 109.263 108.800 0.185 0.000 2.535 34 G HA2 0.028 3.981 3.960 -0.010 0.000 0.282 34 G HA3 0.028 3.981 3.960 -0.010 0.000 0.282 34 G C 0.849 175.831 174.900 0.136 0.000 1.350 34 G CA -0.269 44.928 45.100 0.162 0.000 1.039 34 G HN 0.012 nan 8.290 nan 0.000 0.509 35 E N -0.535 119.722 120.200 0.095 0.000 2.268 35 E HA -0.086 4.258 4.350 -0.010 0.000 0.195 35 E C 2.566 179.135 176.600 -0.052 0.000 0.995 35 E CA 1.236 57.676 56.400 0.067 0.000 0.836 35 E CB -0.438 29.332 29.700 0.117 0.000 0.763 35 E HN 0.405 nan 8.360 nan 0.000 0.491 36 T N 0.710 115.178 114.554 -0.145 0.000 2.857 36 T HA -0.064 4.280 4.350 -0.010 0.000 0.266 36 T C 1.950 176.514 174.700 -0.226 0.000 1.048 36 T CA 1.477 63.329 62.100 -0.413 0.000 1.139 36 T CB -0.234 68.080 68.868 -0.924 0.000 0.874 36 T HN 0.162 nan 8.240 nan 0.000 0.455 37 T N 1.259 115.912 114.554 0.166 0.000 2.746 37 T HA -0.055 4.289 4.350 -0.010 0.000 0.267 37 T C 2.257 176.995 174.700 0.063 0.000 1.039 37 T CA 1.373 63.707 62.100 0.390 0.000 1.142 37 T CB -0.804 68.299 68.868 0.392 0.000 0.866 37 T HN 0.510 nan 8.240 nan 0.000 0.444 38 G N 1.345 110.081 108.800 -0.107 0.000 2.421 38 G HA2 -0.224 3.730 3.960 -0.010 0.000 0.216 38 G HA3 -0.224 3.730 3.960 -0.010 0.000 0.216 38 G C 1.576 176.002 174.900 -0.789 0.000 1.171 38 G CA 1.010 45.746 45.100 -0.606 0.000 0.775 38 G HN 0.488 nan 8.290 nan 0.000 0.543 39 M N -0.216 119.169 119.600 -0.358 0.000 2.065 39 M HA -0.081 4.393 4.480 -0.010 0.000 0.259 39 M C 2.443 178.611 176.300 -0.221 0.000 1.069 39 M CA 1.760 56.910 55.300 -0.249 0.000 1.110 39 M CB -0.183 32.301 32.600 -0.193 0.000 1.328 39 M HN 0.128 nan 8.290 nan 0.000 0.405 40 M N -0.062 119.442 119.600 -0.161 0.000 2.175 40 M HA -0.085 4.389 4.480 -0.010 0.000 0.264 40 M C 2.266 178.551 176.300 -0.025 0.000 1.063 40 M CA 1.423 56.694 55.300 -0.047 0.000 1.119 40 M CB -1.371 31.288 32.600 0.100 0.000 1.377 40 M HN 0.336 nan 8.290 nan 0.000 0.415 41 S N -0.022 115.652 115.700 -0.042 0.000 2.355 41 S HA -0.110 4.354 4.470 -0.010 0.000 0.222 41 S C 1.838 176.480 174.600 0.070 0.000 1.031 41 S CA 1.036 59.248 58.200 0.020 0.000 0.993 41 S CB -0.368 62.926 63.200 0.156 0.000 0.859 41 S HN 0.359 nan 8.310 nan 0.000 0.453 42 Y N 1.724 122.017 120.300 -0.012 0.000 2.263 42 Y HA 0.125 4.668 4.550 -0.011 0.000 0.292 42 Y C 2.099 177.888 175.900 -0.184 0.000 1.130 42 Y CA -0.281 57.779 58.100 -0.067 0.000 1.179 42 Y CB -1.185 37.264 38.460 -0.017 0.000 0.998 42 Y HN 0.166 nan 8.280 nan 0.000 0.532 43 L N -1.141 119.980 121.223 -0.170 0.000 2.056 43 L HA -0.194 4.140 4.340 -0.010 0.000 0.207 43 L C 2.456 178.905 176.870 -0.701 0.000 1.078 43 L CA 1.376 55.826 54.840 -0.650 0.000 0.749 43 L CB -0.703 40.823 42.059 -0.888 0.000 0.901 43 L HN 0.084 nan 8.230 nan 0.000 0.433 44 S N -0.527 115.025 115.700 -0.248 0.000 2.359 44 S HA -0.245 4.219 4.470 -0.010 0.000 0.224 44 S C 1.962 176.599 174.600 0.062 0.000 1.035 44 S CA 1.380 59.605 58.200 0.042 0.000 1.018 44 S CB -0.189 63.060 63.200 0.083 0.000 0.876 44 S HN 0.446 nan 8.310 nan 0.000 0.448 45 Q N 0.120 119.929 119.800 0.015 0.000 2.119 45 Q HA -0.029 4.305 4.340 -0.010 0.000 0.201 45 Q C 2.497 178.522 176.000 0.041 0.000 0.972 45 Q CA 1.228 57.052 55.803 0.035 0.000 0.847 45 Q CB -0.476 28.282 28.738 0.034 0.000 0.903 45 Q HN 0.617 nan 8.270 nan 0.000 0.433 46 G N 0.124 108.908 108.800 -0.027 0.000 2.418 46 G HA2 -0.215 3.739 3.960 -0.010 0.000 0.217 46 G HA3 -0.215 3.739 3.960 -0.010 0.000 0.217 46 G C 0.734 175.686 174.900 0.086 0.000 1.158 46 G CA 0.427 45.513 45.100 -0.025 0.000 0.771 46 G HN 0.311 nan 8.290 nan 0.000 0.545 47 W N 0.912 122.261 121.300 0.082 0.000 2.425 47 W HA 0.252 4.905 4.660 -0.012 0.000 0.277 47 W C 2.693 179.241 176.519 0.048 0.000 1.231 47 W CA 0.508 57.891 57.345 0.063 0.000 1.248 47 W CB -0.691 28.810 29.460 0.069 0.000 1.117 47 W HN 0.324 nan 8.180 nan 0.000 0.568 48 A N -0.407 122.566 122.820 0.255 0.000 2.132 48 A HA 0.016 4.330 4.320 -0.010 0.000 0.213 48 A C 1.408 179.061 177.584 0.115 0.000 1.154 48 A CA 0.509 52.641 52.037 0.158 0.000 0.753 48 A CB -0.569 18.499 19.000 0.112 0.000 0.826 48 A HN -0.022 nan 8.150 nan 0.000 0.469 49 S N 0.433 116.204 115.700 0.118 0.000 2.549 49 S HA 0.268 4.731 4.470 -0.010 0.000 0.279 49 S C 1.147 175.804 174.600 0.095 0.000 1.321 49 S CA 0.495 58.753 58.200 0.098 0.000 1.054 49 S CB 0.483 63.748 63.200 0.108 0.000 0.899 49 S HN 0.612 nan 8.310 nan 0.000 0.497 50 T N 1.756 116.358 114.554 0.080 0.000 3.084 50 T HA 0.408 4.752 4.350 -0.010 0.000 0.270 50 T C 0.891 175.638 174.700 0.078 0.000 1.008 50 T CA 0.025 62.168 62.100 0.072 0.000 0.900 50 T CB 0.185 69.086 68.868 0.057 0.000 1.084 50 T HN 0.595 nan 8.240 nan 0.000 0.538 51 G N 1.506 110.365 108.800 0.099 0.000 2.714 51 G HA2 0.608 4.561 3.960 -0.010 0.000 0.197 51 G HA3 0.608 4.561 3.960 -0.010 0.000 0.197 51 G C 0.199 175.169 174.900 0.117 0.000 1.449 51 G CA -0.536 44.637 45.100 0.122 0.000 1.065 51 G HN 0.636 nan 8.290 nan 0.000 0.575 52 A N -0.439 122.473 122.820 0.153 0.000 2.567 52 A HA 0.239 4.553 4.320 -0.010 0.000 0.240 52 A C 1.413 178.995 177.584 -0.004 0.000 1.053 52 A CA 0.219 52.292 52.037 0.060 0.000 0.755 52 A CB 0.139 19.158 19.000 0.032 0.000 0.978 52 A HN 0.555 nan 8.150 nan 0.000 0.507 53 E N 1.983 122.157 120.200 -0.043 0.000 2.204 53 E HA -0.181 4.163 4.350 -0.010 0.000 0.195 53 E C 1.792 178.325 176.600 -0.113 0.000 0.990 53 E CA 1.302 57.675 56.400 -0.044 0.000 0.821 53 E CB -0.070 29.609 29.700 -0.034 0.000 0.750 53 E HN 0.847 nan 8.360 nan 0.000 0.477 54 K N 0.030 120.272 120.400 -0.264 0.000 2.074 54 K HA -0.199 4.115 4.320 -0.010 0.000 0.209 54 K C 1.848 178.244 176.600 -0.339 0.000 1.048 54 K CA 1.546 57.604 56.287 -0.383 0.000 0.926 54 K CB -0.093 32.021 32.500 -0.644 0.000 0.713 54 K HN 0.097 nan 8.250 nan 0.000 0.444 55 Y N 0.363 120.692 120.300 0.048 0.000 2.314 55 Y HA 0.052 4.596 4.550 -0.010 0.000 0.294 55 Y C 2.256 178.186 175.900 0.051 0.000 1.119 55 Y CA 0.703 58.838 58.100 0.057 0.000 1.179 55 Y CB -0.447 38.053 38.460 0.067 0.000 1.025 55 Y HN 0.003 nan 8.280 nan 0.000 0.541 56 K N 0.726 121.216 120.400 0.150 0.000 2.032 56 K HA -0.263 4.051 4.320 -0.010 0.000 0.209 56 K C 1.686 178.328 176.600 0.071 0.000 1.048 56 K CA 2.194 58.545 56.287 0.107 0.000 0.927 56 K CB -0.327 32.228 32.500 0.091 0.000 0.712 56 K HN 0.283 nan 8.250 nan 0.000 0.441 57 D N 0.171 120.596 120.400 0.041 0.000 2.117 57 D HA -0.172 4.462 4.640 -0.010 0.000 0.198 57 D C 1.970 178.289 176.300 0.031 0.000 0.982 57 D CA 0.713 54.728 54.000 0.026 0.000 0.828 57 D CB -0.011 40.790 40.800 0.002 0.000 0.967 57 D HN 0.177 nan 8.370 nan 0.000 0.464 58 L N 0.208 121.458 121.223 0.046 0.000 2.012 58 L HA -0.123 4.211 4.340 -0.010 0.000 0.210 58 L C 2.143 179.057 176.870 0.073 0.000 1.073 58 L CA 1.582 56.455 54.840 0.055 0.000 0.748 58 L CB -0.515 41.613 42.059 0.115 0.000 0.891 58 L HN 0.193 nan 8.230 nan 0.000 0.431 59 L N -1.472 119.814 121.223 0.104 0.000 2.046 59 L HA -0.228 4.106 4.340 -0.010 0.000 0.208 59 L C 2.439 179.337 176.870 0.047 0.000 1.077 59 L CA 1.198 56.087 54.840 0.081 0.000 0.747 59 L CB -0.531 41.565 42.059 0.061 0.000 0.896 59 L HN 0.297 nan 8.230 nan 0.000 0.432 60 L N -0.835 120.398 121.223 0.017 0.000 2.156 60 L HA -0.157 4.176 4.340 -0.010 0.000 0.208 60 L C 2.183 179.075 176.870 0.037 0.000 1.095 60 L CA 0.724 55.561 54.840 -0.004 0.000 0.770 60 L CB -0.545 41.512 42.059 -0.003 0.000 0.914 60 L HN 0.227 nan 8.230 nan 0.000 0.439 61 D N -0.321 120.099 120.400 0.032 0.000 2.097 61 D HA -0.150 4.484 4.640 -0.010 0.000 0.195 61 D C 2.180 178.499 176.300 0.031 0.000 0.989 61 D CA 1.807 55.827 54.000 0.033 0.000 0.827 61 D CB -0.153 40.655 40.800 0.013 0.000 0.966 61 D HN 0.233 nan 8.370 nan 0.000 0.456 62 T N -0.351 114.205 114.554 0.004 0.000 2.857 62 T HA -0.015 4.329 4.350 -0.010 0.000 0.266 62 T C 1.961 176.740 174.700 0.131 0.000 1.048 62 T CA 1.234 63.308 62.100 -0.044 0.000 1.139 62 T CB -0.473 68.263 68.868 -0.221 0.000 0.874 62 T HN 0.223 nan 8.240 nan 0.000 0.455 63 G N 1.221 110.144 108.800 0.206 0.000 2.408 63 G HA2 -0.185 3.769 3.960 -0.010 0.000 0.217 63 G HA3 -0.185 3.769 3.960 -0.010 0.000 0.217 63 G C 1.677 176.618 174.900 0.068 0.000 1.150 63 G CA 1.277 46.475 45.100 0.165 0.000 0.776 63 G HN 0.438 nan 8.290 nan 0.000 0.542 64 T N 0.247 114.867 114.554 0.110 0.000 2.777 64 T HA -0.059 4.284 4.350 -0.010 0.000 0.266 64 T C 2.086 176.829 174.700 0.071 0.000 1.040 64 T CA 1.389 63.581 62.100 0.154 0.000 1.141 64 T CB -0.097 68.906 68.868 0.226 0.000 0.868 64 T HN 0.516 nan 8.240 nan 0.000 0.444 65 E N 0.762 120.982 120.200 0.034 0.000 2.077 65 E HA -0.184 4.159 4.350 -0.010 0.000 0.193 65 E C 2.052 178.496 176.600 -0.259 0.000 0.989 65 E CA 0.942 57.311 56.400 -0.052 0.000 0.800 65 E CB 0.082 29.779 29.700 -0.005 0.000 0.746 65 E HN 0.357 nan 8.360 nan 0.000 0.452 66 E N 0.127 120.226 120.200 -0.167 0.000 2.204 66 E HA -0.191 4.152 4.350 -0.010 0.000 0.195 66 E C 2.035 178.580 176.600 -0.091 0.000 0.990 66 E CA 1.007 57.306 56.400 -0.168 0.000 0.821 66 E CB -0.224 29.452 29.700 -0.040 0.000 0.750 66 E HN 0.516 nan 8.360 nan 0.000 0.477 67 M N 0.257 119.817 119.600 -0.066 0.000 2.213 67 M HA -0.075 4.398 4.480 -0.010 0.000 0.263 67 M C 2.364 178.677 176.300 0.022 0.000 1.062 67 M CA 1.471 56.744 55.300 -0.045 0.000 1.105 67 M CB -0.314 32.248 32.600 -0.064 0.000 1.385 67 M HN 0.032 nan 8.290 nan 0.000 0.417 68 A N -0.294 122.550 122.820 0.040 0.000 1.968 68 A HA -0.141 4.173 4.320 -0.010 0.000 0.217 68 A C 1.691 179.435 177.584 0.267 0.000 1.169 68 A CA 1.308 53.431 52.037 0.143 0.000 0.638 68 A CB -1.088 18.013 19.000 0.167 0.000 0.812 68 A HN 0.583 nan 8.150 nan 0.000 0.446 69 H N -1.411 117.741 119.070 0.137 0.000 2.395 69 H HA -0.038 4.512 4.556 -0.010 0.000 0.299 69 H C 2.116 177.495 175.328 0.085 0.000 1.070 69 H CA 0.767 56.898 56.048 0.139 0.000 1.356 69 H CB 0.080 29.934 29.762 0.154 0.000 1.401 69 H HN 0.287 nan 8.280 nan 0.000 0.524 70 V N 1.287 121.295 119.914 0.157 0.000 2.287 70 V HA -0.300 3.814 4.120 -0.010 0.000 0.248 70 V C 2.394 178.521 176.094 0.055 0.000 1.053 70 V CA 2.221 64.554 62.300 0.055 0.000 1.027 70 V CB -0.447 31.355 31.823 -0.035 0.000 0.646 70 V HN 0.493 nan 8.190 nan 0.000 0.447 71 E N -0.523 119.721 120.200 0.072 0.000 2.058 71 E HA -0.270 4.073 4.350 -0.010 0.000 0.194 71 E C 2.249 178.902 176.600 0.088 0.000 0.997 71 E CA 1.840 58.283 56.400 0.072 0.000 0.801 71 E CB -0.170 29.596 29.700 0.110 0.000 0.746 71 E HN 0.560 nan 8.360 nan 0.000 0.450 72 M N 0.226 119.905 119.600 0.131 0.000 2.086 72 M HA -0.190 4.284 4.480 -0.010 0.000 0.261 72 M C 2.186 178.549 176.300 0.106 0.000 1.067 72 M CA 1.150 56.527 55.300 0.129 0.000 1.116 72 M CB -0.178 32.520 32.600 0.164 0.000 1.348 72 M HN 0.218 nan 8.290 nan 0.000 0.407 73 I N -0.207 120.423 120.570 0.101 0.000 2.226 73 I HA -0.214 3.950 4.170 -0.010 0.000 0.245 73 I C 2.444 178.591 176.117 0.050 0.000 1.100 73 I CA 1.443 62.790 61.300 0.078 0.000 1.374 73 I CB -1.601 36.444 38.000 0.075 0.000 1.057 73 I HN 0.235 nan 8.210 nan 0.000 0.413 74 S N 0.515 116.233 115.700 0.029 0.000 2.370 74 S HA -0.174 4.290 4.470 -0.010 0.000 0.226 74 S C 2.060 176.649 174.600 -0.019 0.000 1.033 74 S CA 1.970 60.166 58.200 -0.006 0.000 1.011 74 S CB -0.455 62.731 63.200 -0.024 0.000 0.852 74 S HN 0.496 nan 8.310 nan 0.000 0.457 75 T N 2.123 116.676 114.554 -0.001 0.000 2.708 75 T HA -0.079 4.265 4.350 -0.010 0.000 0.266 75 T C 1.869 176.585 174.700 0.026 0.000 1.037 75 T CA 1.609 63.688 62.100 -0.035 0.000 1.146 75 T CB -0.348 68.533 68.868 0.021 0.000 0.865 75 T HN 0.313 nan 8.240 nan 0.000 0.435 76 M N 1.077 120.748 119.600 0.119 0.000 2.108 76 M HA 0.007 4.481 4.480 -0.010 0.000 0.261 76 M C 1.896 178.263 176.300 0.111 0.000 1.066 76 M CA 1.506 56.913 55.300 0.178 0.000 1.107 76 M CB -0.709 31.967 32.600 0.127 0.000 1.356 76 M HN 0.226 nan 8.290 nan 0.000 0.406 77 I N -0.261 120.332 120.570 0.039 0.000 2.163 77 I HA -0.235 3.928 4.170 -0.010 0.000 0.243 77 I C 2.425 178.506 176.117 -0.060 0.000 1.085 77 I CA 1.486 62.775 61.300 -0.018 0.000 1.347 77 I CB -1.231 36.746 38.000 -0.039 0.000 1.044 77 I HN 0.534 nan 8.210 nan 0.000 0.408 78 G N -0.153 108.598 108.800 -0.083 0.000 2.440 78 G HA2 -0.286 3.668 3.960 -0.010 0.000 0.218 78 G HA3 -0.286 3.668 3.960 -0.010 0.000 0.218 78 G C 1.487 176.336 174.900 -0.084 0.000 1.154 78 G CA 0.733 45.755 45.100 -0.130 0.000 0.767 78 G HN 0.255 nan 8.290 nan 0.000 0.552 79 Y N 0.550 120.830 120.300 -0.033 0.000 2.181 79 Y HA 0.047 4.591 4.550 -0.010 0.000 0.288 79 Y C 2.773 178.657 175.900 -0.027 0.000 1.146 79 Y CA 0.724 58.810 58.100 -0.024 0.000 1.164 79 Y CB -0.372 38.077 38.460 -0.019 0.000 0.982 79 Y HN 0.076 nan 8.280 nan 0.000 0.515 80 L N -0.815 120.493 121.223 0.141 0.000 2.362 80 L HA -0.168 4.166 4.340 -0.010 0.000 0.219 80 L C 1.612 178.495 176.870 0.021 0.000 1.134 80 L CA 0.797 55.675 54.840 0.063 0.000 0.807 80 L CB -0.355 41.726 42.059 0.037 0.000 0.927 80 L HN 0.240 nan 8.230 nan 0.000 0.447 81 L N -0.888 120.326 121.223 -0.013 0.000 2.592 81 L HA 0.073 4.407 4.340 -0.010 0.000 0.227 81 L C 0.678 177.559 176.870 0.020 0.000 1.127 81 L CA -0.178 54.644 54.840 -0.031 0.000 0.884 81 L CB -0.108 41.880 42.059 -0.117 0.000 1.065 81 L HN 0.169 nan 8.230 nan 0.000 0.457 82 E N 1.254 121.480 120.200 0.043 0.000 2.502 82 E HA -0.123 4.221 4.350 -0.010 0.000 0.261 82 E C -0.085 176.554 176.600 0.065 0.000 0.974 82 E CA 0.205 56.640 56.400 0.059 0.000 0.936 82 E CB 0.243 29.993 29.700 0.084 0.000 0.926 82 E HN 0.165 nan 8.360 nan 0.000 0.459 83 D N -0.246 120.201 120.400 0.079 0.000 2.983 83 D HA -0.221 4.413 4.640 -0.010 0.000 0.225 83 D C -0.212 176.144 176.300 0.094 0.000 1.174 83 D CA 1.141 55.191 54.000 0.084 0.000 0.831 83 D CB -1.483 39.349 40.800 0.053 0.000 1.104 83 D HN 0.518 nan 8.370 nan 0.000 0.421 84 A N 0.763 123.658 122.820 0.125 0.000 2.445 84 A HA 0.435 4.748 4.320 -0.010 0.000 0.242 84 A C -1.717 175.979 177.584 0.187 0.000 1.075 84 A CA -0.659 51.460 52.037 0.136 0.000 0.777 84 A CB 0.281 19.362 19.000 0.135 0.000 1.013 84 A HN -0.010 nan 8.150 nan 0.000 0.493 85 P HA 0.309 nan 4.420 nan 0.000 0.276 85 P C -0.483 176.895 177.300 0.130 0.000 1.230 85 P CA 0.166 63.276 63.100 0.016 0.000 0.776 85 P CB 0.435 32.132 31.700 -0.005 0.000 0.888 86 F N 0.051 120.016 119.950 0.025 0.000 3.031 86 F HA 0.585 5.106 4.527 -0.010 0.000 0.365 86 F C 0.167 175.980 175.800 0.021 0.000 1.128 86 F CA -0.392 57.624 58.000 0.028 0.000 1.068 86 F CB 0.126 39.145 39.000 0.033 0.000 1.280 86 F HN 0.421 nan 8.300 nan 0.000 0.529 87 G N 0.198 108.807 108.800 -0.318 0.000 2.727 87 G HA2 0.508 4.461 3.960 -0.010 0.000 0.289 87 G HA3 0.508 4.461 3.960 -0.010 0.000 0.289 87 G C -2.522 172.291 174.900 -0.145 0.000 1.418 87 G CA -1.553 43.453 45.100 -0.155 0.000 0.818 87 G HN -0.309 nan 8.290 nan 0.000 0.486 88 P HA -0.080 nan 4.420 nan 0.000 0.216 88 P C 1.532 178.782 177.300 -0.083 0.000 1.150 88 P CA 1.124 64.187 63.100 -0.060 0.000 0.843 88 P CB 0.307 31.987 31.700 -0.033 0.000 0.787 89 E N -0.119 120.014 120.200 -0.112 0.000 2.118 89 E HA -0.182 4.162 4.350 -0.010 0.000 0.195 89 E C 1.510 178.036 176.600 -0.124 0.000 0.992 89 E CA 1.076 57.410 56.400 -0.109 0.000 0.804 89 E CB -0.818 28.811 29.700 -0.117 0.000 0.741 89 E HN 0.444 nan 8.360 nan 0.000 0.458 90 D N 0.751 121.043 120.400 -0.180 0.000 2.144 90 D HA -0.077 4.556 4.640 -0.010 0.000 0.200 90 D C 2.230 178.476 176.300 -0.090 0.000 0.978 90 D CA 0.605 54.514 54.000 -0.152 0.000 0.833 90 D CB -0.062 40.614 40.800 -0.205 0.000 0.961 90 D HN 0.194 nan 8.370 nan 0.000 0.470 91 L N 0.904 122.080 121.223 -0.078 0.000 2.156 91 L HA -0.089 4.245 4.340 -0.010 0.000 0.208 91 L C 2.546 179.393 176.870 -0.038 0.000 1.095 91 L CA 0.758 55.570 54.840 -0.047 0.000 0.770 91 L CB -0.269 41.768 42.059 -0.036 0.000 0.914 91 L HN -0.023 nan 8.230 nan 0.000 0.439 92 K N 0.409 120.783 120.400 -0.044 0.000 2.097 92 K HA -0.172 4.141 4.320 -0.010 0.000 0.205 92 K C 2.301 178.882 176.600 -0.031 0.000 1.050 92 K CA 0.989 57.256 56.287 -0.033 0.000 0.938 92 K CB -0.049 32.431 32.500 -0.033 0.000 0.718 92 K HN 0.132 nan 8.250 nan 0.000 0.442 93 R N 0.307 120.783 120.500 -0.040 0.000 2.096 93 R HA -0.098 4.236 4.340 -0.010 0.000 0.235 93 R C -0.246 176.039 176.300 -0.026 0.000 1.127 93 R CA 1.478 57.557 56.100 -0.034 0.000 0.968 93 R CB 0.065 30.340 30.300 -0.043 0.000 0.861 93 R HN 0.259 nan 8.270 nan 0.000 0.440 94 D N -2.118 118.265 120.400 -0.027 0.000 2.333 94 D HA 0.135 4.769 4.640 -0.010 0.000 0.225 94 D C -2.334 173.955 176.300 -0.018 0.000 1.345 94 D CA -1.537 52.452 54.000 -0.019 0.000 0.971 94 D CB 1.608 42.398 40.800 -0.017 0.000 1.451 94 D HN -0.204 nan 8.370 nan 0.000 0.561 95 P HA -0.103 nan 4.420 nan 0.000 0.221 95 P C 1.185 178.481 177.300 -0.007 0.000 1.145 95 P CA 0.938 64.031 63.100 -0.011 0.000 0.795 95 P CB 0.223 31.918 31.700 -0.009 0.000 0.775 96 S N -0.897 114.800 115.700 -0.005 0.000 2.474 96 S HA -0.045 4.419 4.470 -0.010 0.000 0.235 96 S C 1.726 176.326 174.600 0.001 0.000 0.997 96 S CA 0.636 58.835 58.200 -0.001 0.000 0.949 96 S CB -1.400 61.800 63.200 -0.001 0.000 0.766 96 S HN 0.143 nan 8.310 nan 0.000 0.517 97 L N 0.901 122.123 121.223 -0.003 0.000 2.549 97 L HA 0.034 4.368 4.340 -0.010 0.000 0.229 97 L C 2.764 179.637 176.870 0.005 0.000 1.158 97 L CA 0.641 55.481 54.840 0.000 0.000 0.842 97 L CB -0.683 41.370 42.059 -0.010 0.000 0.952 97 L HN 0.458 nan 8.230 nan 0.000 0.452 98 A N -0.162 122.660 122.820 0.004 0.000 1.969 98 A HA -0.214 4.100 4.320 -0.010 0.000 0.218 98 A C 2.472 180.065 177.584 0.015 0.000 1.169 98 A CA 2.096 54.138 52.037 0.008 0.000 0.635 98 A CB -0.620 18.383 19.000 0.005 0.000 0.810 98 A HN 0.428 nan 8.150 nan 0.000 0.445 99 T N -2.128 112.435 114.554 0.014 0.000 2.904 99 T HA -0.098 4.246 4.350 -0.010 0.000 0.267 99 T C 1.843 176.557 174.700 0.024 0.000 1.059 99 T CA 2.239 64.349 62.100 0.018 0.000 1.137 99 T CB -0.640 68.237 68.868 0.014 0.000 0.879 99 T HN 0.353 nan 8.240 nan 0.000 0.467 100 T N 1.951 116.520 114.554 0.025 0.000 2.708 100 T HA 0.034 4.378 4.350 -0.010 0.000 0.266 100 T C 1.975 176.702 174.700 0.045 0.000 1.037 100 T CA 1.583 63.703 62.100 0.034 0.000 1.146 100 T CB -0.380 68.507 68.868 0.031 0.000 0.865 100 T HN 0.342 nan 8.240 nan 0.000 0.435 101 M N 0.734 120.360 119.600 0.043 0.000 2.149 101 M HA -0.086 4.388 4.480 -0.010 0.000 0.261 101 M C 2.697 179.029 176.300 0.053 0.000 1.064 101 M CA 1.450 56.784 55.300 0.056 0.000 1.102 101 M CB -0.381 32.248 32.600 0.048 0.000 1.369 101 M HN 0.326 nan 8.290 nan 0.000 0.408 102 A N -0.159 122.685 122.820 0.040 0.000 1.972 102 A HA -0.043 4.271 4.320 -0.010 0.000 0.219 102 A C 2.152 179.759 177.584 0.038 0.000 1.169 102 A CA 1.788 53.846 52.037 0.035 0.000 0.635 102 A CB -1.109 17.907 19.000 0.027 0.000 0.810 102 A HN 0.572 nan 8.150 nan 0.000 0.446 103 G N -1.592 107.233 108.800 0.042 0.000 3.042 103 G HA2 0.341 4.294 3.960 -0.010 0.000 0.212 103 G HA3 0.341 4.294 3.960 -0.010 0.000 0.212 103 G C 0.607 175.542 174.900 0.058 0.000 1.166 103 G CA -0.272 44.855 45.100 0.044 0.000 0.767 103 G HN 0.429 nan 8.290 nan 0.000 0.546 104 M N 0.506 120.148 119.600 0.071 0.000 2.227 104 M HA 0.226 4.700 4.480 -0.010 0.000 0.316 104 M C -0.333 176.013 176.300 0.077 0.000 1.144 104 M CA -0.674 54.686 55.300 0.100 0.000 1.121 104 M CB 1.011 33.687 32.600 0.126 0.000 1.440 104 M HN -0.109 nan 8.290 nan 0.000 0.473 105 D N 2.188 122.633 120.400 0.075 0.000 2.339 105 D HA 0.142 4.776 4.640 -0.010 0.000 0.256 105 D C -1.802 174.508 176.300 0.016 0.000 1.214 105 D CA -1.889 52.093 54.000 -0.029 0.000 0.877 105 D CB 1.071 41.710 40.800 -0.268 0.000 1.111 105 D HN 0.186 nan 8.370 nan 0.000 0.478 106 P HA -0.091 nan 4.420 nan 0.000 0.222 106 P C 0.675 177.996 177.300 0.035 0.000 1.147 106 P CA 0.891 64.017 63.100 0.043 0.000 0.790 106 P CB 0.355 32.073 31.700 0.029 0.000 0.780 107 E N -1.561 118.643 120.200 0.008 0.000 2.358 107 E HA -0.131 4.213 4.350 -0.010 0.000 0.195 107 E C 1.759 178.439 176.600 0.133 0.000 1.010 107 E CA 0.267 56.682 56.400 0.026 0.000 0.856 107 E CB -0.448 29.265 29.700 0.022 0.000 0.795 107 E HN 0.517 nan 8.360 nan 0.000 0.504 108 H N 0.116 119.253 119.070 0.111 0.000 2.352 108 H HA -0.124 4.426 4.556 -0.010 0.000 0.299 108 H C 2.635 177.992 175.328 0.050 0.000 1.097 108 H CA 1.657 57.772 56.048 0.112 0.000 1.311 108 H CB 0.271 30.072 29.762 0.066 0.000 1.377 108 H HN 0.134 nan 8.280 nan 0.000 0.504 109 S N 0.299 116.070 115.700 0.119 0.000 2.356 109 S HA -0.108 4.356 4.470 -0.010 0.000 0.219 109 S C 2.128 176.654 174.600 -0.122 0.000 1.036 109 S CA 0.790 58.942 58.200 -0.080 0.000 0.965 109 S CB -0.539 62.566 63.200 -0.159 0.000 0.864 109 S HN 0.259 nan 8.310 nan 0.000 0.471 110 L N 1.694 122.875 121.223 -0.069 0.000 2.056 110 L HA 0.128 4.462 4.340 -0.010 0.000 0.207 110 L C 2.327 179.128 176.870 -0.115 0.000 1.078 110 L CA 1.562 56.352 54.840 -0.085 0.000 0.749 110 L CB -0.546 41.488 42.059 -0.042 0.000 0.901 110 L HN 0.286 nan 8.230 nan 0.000 0.433 111 V N -1.429 118.395 119.914 -0.149 0.000 2.575 111 V HA -0.117 3.997 4.120 -0.010 0.000 0.242 111 V C 1.698 177.555 176.094 -0.395 0.000 1.045 111 V CA 1.460 63.572 62.300 -0.314 0.000 1.065 111 V CB -0.577 30.954 31.823 -0.488 0.000 0.717 111 V HN 0.535 nan 8.190 nan 0.000 0.467 112 H N -0.163 118.903 119.070 -0.007 0.000 2.586 112 H HA 0.433 4.983 4.556 -0.011 0.000 0.273 112 H C 1.594 176.904 175.328 -0.031 0.000 0.997 112 H CA 0.506 56.554 56.048 0.000 0.000 1.177 112 H CB 0.419 30.214 29.762 0.054 0.000 1.471 112 H HN 0.448 nan 8.280 nan 0.000 0.538 113 G N 1.500 110.302 108.800 0.002 0.000 2.273 113 G HA2 -0.308 3.646 3.960 -0.010 0.000 0.280 113 G HA3 -0.308 3.646 3.960 -0.010 0.000 0.280 113 G C 0.300 175.167 174.900 -0.055 0.000 1.047 113 G CA 0.341 45.400 45.100 -0.068 0.000 0.869 113 G HN 0.516 nan 8.290 nan 0.000 0.502 114 L N -2.368 118.838 121.223 -0.028 0.000 3.548 114 L HA -0.186 4.147 4.340 -0.010 0.000 0.443 114 L C 0.214 177.052 176.870 -0.053 0.000 1.286 114 L CA 0.828 55.646 54.840 -0.037 0.000 0.863 114 L CB -1.662 40.372 42.059 -0.043 0.000 1.734 114 L HN 0.603 nan 8.230 nan 0.000 0.873 115 N N -0.357 118.338 118.700 -0.009 0.000 2.509 115 N HA 0.746 5.480 4.740 -0.010 0.000 0.280 115 N C 0.023 175.495 175.510 -0.064 0.000 1.306 115 N CA 0.033 53.055 53.050 -0.046 0.000 0.782 115 N CB 1.599 40.084 38.487 -0.004 0.000 1.493 115 N HN 0.205 nan 8.380 nan 0.000 0.498 116 A N 0.423 123.180 122.820 -0.105 0.000 2.466 116 A HA 0.392 4.705 4.320 -0.010 0.000 0.238 116 A C 0.707 178.137 177.584 -0.257 0.000 1.074 116 A CA 0.020 52.002 52.037 -0.091 0.000 0.774 116 A CB -0.102 18.858 19.000 -0.067 0.000 1.015 116 A HN 0.675 nan 8.150 nan 0.000 0.498 117 S N 0.378 115.927 115.700 -0.250 0.000 2.768 117 S HA 0.653 5.117 4.470 -0.010 0.000 0.300 117 S C 0.030 174.540 174.600 -0.150 0.000 1.122 117 S CA -0.697 57.222 58.200 -0.468 0.000 0.995 117 S CB 0.913 63.896 63.200 -0.362 0.000 1.195 117 S HN 0.569 nan 8.310 nan 0.000 0.547 118 L N 1.221 122.407 121.223 -0.062 0.000 3.062 118 L HA 0.398 4.732 4.340 -0.010 0.000 0.255 118 L C -0.287 176.647 176.870 0.107 0.000 1.274 118 L CA -0.332 54.518 54.840 0.018 0.000 1.047 118 L CB -0.572 41.500 42.059 0.020 0.000 1.402 118 L HN 0.527 nan 8.230 nan 0.000 0.550 119 N N 0.212 118.956 118.700 0.074 0.000 2.502 119 N HA 0.260 4.994 4.740 -0.010 0.000 0.280 119 N C -0.213 175.359 175.510 0.105 0.000 1.223 119 N CA -0.545 52.569 53.050 0.107 0.000 0.966 119 N CB 0.720 39.243 38.487 0.061 0.000 1.203 119 N HN 0.081 nan 8.380 nan 0.000 0.565 120 N N -0.457 118.308 118.700 0.109 0.000 2.418 120 N HA 0.326 5.060 4.740 -0.010 0.000 0.283 120 N C -2.225 173.315 175.510 0.051 0.000 1.267 120 N CA -1.255 51.849 53.050 0.091 0.000 0.975 120 N CB -0.635 37.908 38.487 0.094 0.000 1.167 120 N HN 0.113 nan 8.380 nan 0.000 0.581 121 P HA -0.002 nan 4.420 nan 0.000 0.222 121 P C 0.042 177.348 177.300 0.011 0.000 1.147 121 P CA 1.173 64.292 63.100 0.032 0.000 0.790 121 P CB 0.091 31.819 31.700 0.046 0.000 0.780 122 N N -1.378 117.334 118.700 0.020 0.000 2.268 122 N HA 0.134 4.868 4.740 -0.010 0.000 0.204 122 N C 1.192 176.707 175.510 0.009 0.000 1.124 122 N CA 0.756 53.814 53.050 0.014 0.000 0.838 122 N CB -0.026 38.475 38.487 0.022 0.000 0.994 122 N HN 0.082 nan 8.380 nan 0.000 0.489 123 G N 0.094 108.897 108.800 0.004 0.000 2.159 123 G HA2 -0.276 3.678 3.960 -0.010 0.000 0.256 123 G HA3 -0.276 3.678 3.960 -0.010 0.000 0.256 123 G C 0.250 175.168 174.900 0.030 0.000 0.977 123 G CA 0.231 45.336 45.100 0.008 0.000 0.652 123 G HN 0.579 nan 8.290 nan 0.000 0.531 124 A N 0.237 123.082 122.820 0.042 0.000 2.354 124 A HA 0.831 5.144 4.320 -0.010 0.000 0.281 124 A C 0.937 178.566 177.584 0.076 0.000 1.174 124 A CA 0.904 52.969 52.037 0.047 0.000 0.828 124 A CB 0.473 19.503 19.000 0.050 0.000 1.099 124 A HN 2.076 nan 8.150 nan 0.000 0.516 125 A N 2.584 125.438 122.820 0.056 0.000 2.477 125 A HA 0.366 4.680 4.320 -0.010 0.000 0.246 125 A C 0.049 177.702 177.584 0.114 0.000 1.078 125 A CA -0.275 51.817 52.037 0.092 0.000 0.770 125 A CB -0.109 18.924 19.000 0.054 0.000 1.011 125 A HN 1.106 nan 8.150 nan 0.000 0.494 126 W N 3.048 124.377 121.300 0.049 0.000 2.231 126 W HA 0.362 5.016 4.660 -0.009 0.000 0.341 126 W C 0.257 176.723 176.519 -0.088 0.000 1.298 126 W CA 1.158 58.560 57.345 0.095 0.000 1.266 126 W CB 0.349 29.869 29.460 0.099 0.000 1.172 126 W HN 0.899 nan 8.180 nan 0.000 0.568 127 N N 2.809 120.730 118.700 -1.298 0.000 2.494 127 N HA 0.552 5.286 4.740 -0.010 0.000 0.270 127 N C -0.299 174.244 175.510 -1.611 0.000 1.285 127 N CA -0.360 52.026 53.050 -1.108 0.000 0.812 127 N CB 1.329 39.390 38.487 -0.710 0.000 1.557 127 N HN 0.395 nan 8.380 nan 0.000 0.487 128 A N 0.171 122.468 122.820 -0.871 0.000 2.216 128 A HA 0.149 4.463 4.320 -0.010 0.000 0.214 128 A C 1.806 179.104 177.584 -0.477 0.000 1.160 128 A CA 1.146 52.840 52.037 -0.571 0.000 0.725 128 A CB -1.377 17.527 19.000 -0.159 0.000 0.784 128 A HN 0.848 nan 8.150 nan 0.000 0.472 129 G N -1.618 106.830 108.800 -0.586 0.000 2.535 129 G HA2 -0.149 3.805 3.960 -0.010 0.000 0.218 129 G HA3 -0.149 3.805 3.960 -0.010 0.000 0.218 129 G C 1.089 175.779 174.900 -0.351 0.000 1.122 129 G CA 0.833 45.673 45.100 -0.433 0.000 0.769 129 G HN 0.574 nan 8.290 nan 0.000 0.549 130 Y N -0.027 119.998 120.300 -0.458 0.000 2.523 130 Y HA 0.273 4.817 4.550 -0.010 0.000 0.279 130 Y C 1.272 177.050 175.900 -0.203 0.000 1.139 130 Y CA -1.241 56.625 58.100 -0.391 0.000 1.296 130 Y CB -0.273 37.893 38.460 -0.490 0.000 1.045 130 Y HN -0.094 nan 8.280 nan 0.000 0.538 131 V N 0.596 120.479 119.914 -0.052 0.000 2.509 131 V HA 0.318 4.432 4.120 -0.010 0.000 0.284 131 V C 0.253 176.217 176.094 -0.217 0.000 1.047 131 V CA -0.407 61.879 62.300 -0.022 0.000 0.952 131 V CB 1.510 33.362 31.823 0.048 0.000 0.988 131 V HN 0.037 nan 8.190 nan 0.000 0.469 132 T N 3.289 117.563 114.554 -0.466 0.000 2.824 132 T HA 0.531 4.875 4.350 -0.010 0.000 0.282 132 T C -0.540 173.935 174.700 -0.374 0.000 0.993 132 T CA -0.416 61.331 62.100 -0.587 0.000 0.967 132 T CB 1.405 69.537 68.868 -1.227 0.000 0.960 132 T HN 0.679 nan 8.240 nan 0.000 0.441 133 S N 1.335 116.908 115.700 -0.212 0.000 2.680 133 S HA 0.400 4.864 4.470 -0.010 0.000 0.262 133 S C 0.700 175.247 174.600 -0.088 0.000 1.138 133 S CA -0.438 57.696 58.200 -0.109 0.000 1.072 133 S CB 0.585 63.765 63.200 -0.034 0.000 1.097 133 S HN 0.713 nan 8.310 nan 0.000 0.468 134 S N 2.929 118.578 115.700 -0.086 0.000 2.512 134 S HA 0.459 4.922 4.470 -0.010 0.000 0.216 134 S C 1.545 176.115 174.600 -0.049 0.000 1.006 134 S CA 0.706 58.864 58.200 -0.071 0.000 0.915 134 S CB 0.272 63.425 63.200 -0.079 0.000 0.824 134 S HN 2.050 nan 8.310 nan 0.000 0.497 135 G N 1.725 110.502 108.800 -0.039 0.000 2.241 135 G HA2 -0.243 3.710 3.960 -0.010 0.000 0.244 135 G HA3 -0.243 3.710 3.960 -0.010 0.000 0.244 135 G C -0.075 174.792 174.900 -0.055 0.000 0.998 135 G CA 0.087 45.168 45.100 -0.031 0.000 0.621 135 G HN 0.652 nan 8.290 nan 0.000 0.519 136 N N 0.801 119.458 118.700 -0.073 0.000 2.469 136 N HA 0.472 5.206 4.740 -0.010 0.000 0.253 136 N C 1.385 176.835 175.510 -0.099 0.000 0.970 136 N CA -0.509 52.477 53.050 -0.108 0.000 0.940 136 N CB 0.987 39.408 38.487 -0.110 0.000 1.128 136 N HN 0.187 nan 8.380 nan 0.000 0.503 137 L N 2.832 123.986 121.223 -0.115 0.000 2.395 137 L HA -0.021 4.313 4.340 -0.010 0.000 0.218 137 L C 1.852 178.656 176.870 -0.109 0.000 1.130 137 L CA 0.369 55.148 54.840 -0.101 0.000 0.826 137 L CB 0.154 42.154 42.059 -0.099 0.000 0.941 137 L HN 0.373 nan 8.230 nan 0.000 0.451 138 V N 0.066 119.913 119.914 -0.112 0.000 2.307 138 V HA -0.227 3.887 4.120 -0.010 0.000 0.245 138 V C 2.741 178.812 176.094 -0.037 0.000 1.045 138 V CA 1.775 64.036 62.300 -0.065 0.000 1.024 138 V CB -0.792 31.006 31.823 -0.042 0.000 0.651 138 V HN 0.465 nan 8.190 nan 0.000 0.449 139 A N 0.175 122.972 122.820 -0.039 0.000 1.873 139 A HA -0.210 4.104 4.320 -0.010 0.000 0.215 139 A C 1.941 179.540 177.584 0.025 0.000 1.186 139 A CA 1.970 54.004 52.037 -0.005 0.000 0.616 139 A CB -0.588 18.401 19.000 -0.019 0.000 0.823 139 A HN 0.528 nan 8.150 nan 0.000 0.442 140 D N -0.711 119.686 120.400 -0.006 0.000 2.234 140 D HA -0.055 4.579 4.640 -0.010 0.000 0.205 140 D C 1.876 178.190 176.300 0.023 0.000 0.962 140 D CA 0.668 54.687 54.000 0.032 0.000 0.855 140 D CB -0.250 40.537 40.800 -0.022 0.000 0.951 140 D HN 0.234 nan 8.370 nan 0.000 0.500 141 M N 0.186 119.754 119.600 -0.053 0.000 2.229 141 M HA -0.043 4.430 4.480 -0.010 0.000 0.264 141 M C 1.992 178.261 176.300 -0.052 0.000 1.063 141 M CA 1.065 56.298 55.300 -0.112 0.000 1.114 141 M CB -0.534 32.013 32.600 -0.089 0.000 1.387 141 M HN 0.006 nan 8.290 nan 0.000 0.420 142 R N -1.064 119.443 120.500 0.011 0.000 2.092 142 R HA -0.143 4.191 4.340 -0.010 0.000 0.231 142 R C 2.119 178.454 176.300 0.059 0.000 1.119 142 R CA 1.340 57.460 56.100 0.033 0.000 0.970 142 R CB -0.519 29.810 30.300 0.048 0.000 0.864 142 R HN 0.267 nan 8.270 nan 0.000 0.440 143 F N 2.405 122.344 119.950 -0.019 0.000 2.102 143 F HA -0.195 4.327 4.527 -0.008 0.000 0.298 143 F C 1.721 177.543 175.800 0.037 0.000 1.105 143 F CA 1.506 59.531 58.000 0.042 0.000 1.239 143 F CB -0.173 38.867 39.000 0.066 0.000 0.991 143 F HN -0.055 nan 8.300 nan 0.000 0.474 144 N N 0.548 119.223 118.700 -0.040 0.000 2.166 144 N HA -0.157 4.577 4.740 -0.010 0.000 0.186 144 N C 2.044 177.467 175.510 -0.145 0.000 1.019 144 N CA 1.630 54.522 53.050 -0.264 0.000 0.856 144 N CB -0.791 37.063 38.487 -1.056 0.000 0.993 144 N HN 0.278 nan 8.380 nan 0.000 0.426 145 V N 0.670 120.537 119.914 -0.079 0.000 2.295 145 V HA -0.154 3.959 4.120 -0.010 0.000 0.246 145 V C 2.409 178.443 176.094 -0.099 0.000 1.049 145 V CA 1.122 63.432 62.300 0.016 0.000 1.024 145 V CB -0.516 31.321 31.823 0.024 0.000 0.648 145 V HN 0.067 nan 8.190 nan 0.000 0.447 146 V N -0.191 119.593 119.914 -0.215 0.000 2.343 146 V HA -0.220 3.894 4.120 -0.010 0.000 0.247 146 V C 2.693 178.448 176.094 -0.566 0.000 1.051 146 V CA 1.865 63.932 62.300 -0.388 0.000 1.036 146 V CB -0.830 30.749 31.823 -0.407 0.000 0.654 146 V HN 0.414 nan 8.190 nan 0.000 0.451 147 R N 0.349 120.565 120.500 -0.474 0.000 2.083 147 R HA -0.148 4.186 4.340 -0.010 0.000 0.237 147 R C 2.219 178.480 176.300 -0.066 0.000 1.137 147 R CA 1.708 57.673 56.100 -0.226 0.000 0.951 147 R CB -0.481 29.783 30.300 -0.060 0.000 0.851 147 R HN 0.548 nan 8.270 nan 0.000 0.434 148 E N -0.081 120.142 120.200 0.037 0.000 2.208 148 E HA -0.049 4.295 4.350 -0.010 0.000 0.193 148 E C 1.977 178.562 176.600 -0.024 0.000 0.988 148 E CA 0.838 57.299 56.400 0.102 0.000 0.828 148 E CB 0.014 29.841 29.700 0.213 0.000 0.763 148 E HN 0.254 nan 8.360 nan 0.000 0.478 149 S N 1.356 116.982 115.700 -0.123 0.000 2.345 149 S HA -0.096 4.367 4.470 -0.010 0.000 0.219 149 S C 1.762 176.227 174.600 -0.226 0.000 1.031 149 S CA 0.750 58.853 58.200 -0.161 0.000 0.984 149 S CB -0.070 63.018 63.200 -0.185 0.000 0.874 149 S HN 0.238 nan 8.310 nan 0.000 0.451 150 E N 1.819 121.772 120.200 -0.412 0.000 2.110 150 E HA -0.098 4.246 4.350 -0.010 0.000 0.193 150 E C 2.330 178.814 176.600 -0.193 0.000 0.988 150 E CA 1.103 57.229 56.400 -0.457 0.000 0.804 150 E CB -0.437 28.595 29.700 -1.114 0.000 0.745 150 E HN 0.495 nan 8.360 nan 0.000 0.458 151 A N 1.555 124.318 122.820 -0.095 0.000 1.877 151 A HA -0.184 4.130 4.320 -0.010 0.000 0.216 151 A C 2.229 179.816 177.584 0.005 0.000 1.186 151 A CA 1.637 53.692 52.037 0.030 0.000 0.620 151 A CB -0.498 18.562 19.000 0.101 0.000 0.822 151 A HN 0.106 nan 8.150 nan 0.000 0.443 152 R N -0.925 119.560 120.500 -0.025 0.000 2.115 152 R HA -0.081 4.253 4.340 -0.010 0.000 0.230 152 R C 2.005 178.281 176.300 -0.040 0.000 1.111 152 R CA 1.305 57.384 56.100 -0.035 0.000 0.976 152 R CB -0.338 29.931 30.300 -0.053 0.000 0.870 152 R HN 0.471 nan 8.270 nan 0.000 0.445 153 L N 1.062 122.252 121.223 -0.056 0.000 2.046 153 L HA -0.175 4.159 4.340 -0.010 0.000 0.208 153 L C 1.923 178.785 176.870 -0.013 0.000 1.077 153 L CA 1.784 56.597 54.840 -0.046 0.000 0.747 153 L CB -0.331 41.686 42.059 -0.070 0.000 0.896 153 L HN 0.201 nan 8.230 nan 0.000 0.432 154 Q N -1.145 118.655 119.800 -0.001 0.000 2.084 154 Q HA -0.161 4.172 4.340 -0.010 0.000 0.202 154 Q C 2.187 178.213 176.000 0.043 0.000 0.978 154 Q CA 1.818 57.640 55.803 0.032 0.000 0.844 154 Q CB -0.264 28.508 28.738 0.056 0.000 0.898 154 Q HN 0.472 nan 8.270 nan 0.000 0.426 155 V N 0.522 120.459 119.914 0.037 0.000 2.407 155 V HA -0.248 3.866 4.120 -0.010 0.000 0.248 155 V C 2.127 178.260 176.094 0.066 0.000 1.055 155 V CA 1.899 64.229 62.300 0.050 0.000 1.049 155 V CB -0.449 31.390 31.823 0.027 0.000 0.662 155 V HN 0.294 nan 8.190 nan 0.000 0.455 156 S N -0.421 115.297 115.700 0.029 0.000 2.383 156 S HA -0.161 4.303 4.470 -0.010 0.000 0.227 156 S C 2.085 176.736 174.600 0.085 0.000 1.026 156 S CA 1.296 59.514 58.200 0.029 0.000 0.981 156 S CB -0.276 62.909 63.200 -0.025 0.000 0.818 156 S HN 0.557 nan 8.310 nan 0.000 0.472 157 R N 0.776 121.314 120.500 0.064 0.000 2.092 157 R HA 0.074 4.408 4.340 -0.010 0.000 0.231 157 R C 2.159 178.511 176.300 0.087 0.000 1.119 157 R CA 0.935 57.076 56.100 0.068 0.000 0.970 157 R CB -0.491 29.836 30.300 0.046 0.000 0.864 157 R HN 0.344 nan 8.270 nan 0.000 0.440 158 L N -0.541 120.736 121.223 0.090 0.000 2.083 158 L HA -0.214 4.120 4.340 -0.010 0.000 0.209 158 L C 2.312 179.236 176.870 0.090 0.000 1.083 158 L CA 1.141 56.029 54.840 0.080 0.000 0.752 158 L CB -0.458 41.648 42.059 0.078 0.000 0.899 158 L HN 0.199 nan 8.230 nan 0.000 0.433 159 Y N 0.366 120.673 120.300 0.012 0.000 2.256 159 Y HA -0.263 4.281 4.550 -0.010 0.000 0.288 159 Y C 2.433 178.338 175.900 0.010 0.000 1.155 159 Y CA 1.730 59.836 58.100 0.010 0.000 1.203 159 Y CB 0.010 38.472 38.460 0.003 0.000 0.980 159 Y HN 0.051 nan 8.280 nan 0.000 0.530 160 S N -0.151 115.630 115.700 0.136 0.000 2.631 160 S HA 0.091 4.555 4.470 -0.010 0.000 0.217 160 S C 1.147 175.749 174.600 0.004 0.000 0.958 160 S CA 0.310 58.545 58.200 0.059 0.000 0.920 160 S CB -0.202 63.055 63.200 0.096 0.000 0.776 160 S HN 0.465 nan 8.310 nan 0.000 0.517 161 M N 0.856 120.451 119.600 -0.007 0.000 2.419 161 M HA 0.193 4.667 4.480 -0.010 0.000 0.252 161 M C 0.488 176.769 176.300 -0.032 0.000 1.143 161 M CA 0.212 55.508 55.300 -0.007 0.000 0.985 161 M CB 0.836 33.445 32.600 0.015 0.000 1.489 161 M HN 0.062 nan 8.290 nan 0.000 0.484 162 T N -0.492 114.014 114.554 -0.079 0.000 2.853 162 T HA 0.293 4.637 4.350 -0.010 0.000 0.311 162 T C -0.700 173.914 174.700 -0.144 0.000 1.307 162 T CA -0.467 61.579 62.100 -0.091 0.000 1.019 162 T CB 1.780 70.599 68.868 -0.082 0.000 1.264 162 T HN 0.260 nan 8.240 nan 0.000 0.497 163 E N 1.031 121.166 120.200 -0.109 0.000 2.660 163 E HA 0.127 4.471 4.350 -0.010 0.000 0.216 163 E C -0.648 175.893 176.600 -0.098 0.000 0.986 163 E CA -0.280 56.050 56.400 -0.117 0.000 1.037 163 E CB 0.541 30.198 29.700 -0.071 0.000 1.041 163 E HN 0.521 nan 8.360 nan 0.000 0.480 164 D N 2.051 122.395 120.400 -0.093 0.000 2.343 164 D HA -0.056 4.578 4.640 -0.010 0.000 0.255 164 D C 1.091 177.347 176.300 -0.074 0.000 1.187 164 D CA 0.247 54.206 54.000 -0.069 0.000 0.875 164 D CB 1.087 41.854 40.800 -0.054 0.000 1.136 164 D HN 0.261 nan 8.370 nan 0.000 0.469 165 E N 2.593 122.761 120.200 -0.054 0.000 2.204 165 E HA -0.122 4.222 4.350 -0.010 0.000 0.194 165 E C 1.536 178.125 176.600 -0.017 0.000 0.989 165 E CA 1.023 57.403 56.400 -0.033 0.000 0.824 165 E CB -0.135 29.553 29.700 -0.019 0.000 0.756 165 E HN 0.539 nan 8.360 nan 0.000 0.477 166 G N 1.174 109.954 108.800 -0.034 0.000 2.404 166 G HA2 -0.189 3.765 3.960 -0.010 0.000 0.215 166 G HA3 -0.189 3.765 3.960 -0.010 0.000 0.215 166 G C 1.681 176.576 174.900 -0.008 0.000 1.174 166 G CA 0.887 45.965 45.100 -0.037 0.000 0.780 166 G HN 0.210 nan 8.290 nan 0.000 0.537 167 V N 0.780 120.683 119.914 -0.017 0.000 2.307 167 V HA -0.160 3.954 4.120 -0.010 0.000 0.245 167 V C 2.893 179.006 176.094 0.032 0.000 1.045 167 V CA 1.970 64.274 62.300 0.006 0.000 1.024 167 V CB -0.528 31.287 31.823 -0.014 0.000 0.651 167 V HN 0.286 nan 8.190 nan 0.000 0.449 168 R N 0.006 120.501 120.500 -0.009 0.000 2.127 168 R HA -0.215 4.119 4.340 -0.010 0.000 0.238 168 R C 2.121 178.520 176.300 0.165 0.000 1.134 168 R CA 1.817 57.942 56.100 0.041 0.000 0.975 168 R CB -0.499 29.739 30.300 -0.102 0.000 0.865 168 R HN 0.587 nan 8.270 nan 0.000 0.447 169 D N 0.602 121.083 120.400 0.134 0.000 2.104 169 D HA -0.206 4.428 4.640 -0.010 0.000 0.194 169 D C 1.857 178.326 176.300 0.282 0.000 0.994 169 D CA 1.298 55.418 54.000 0.201 0.000 0.830 169 D CB 0.013 40.911 40.800 0.164 0.000 0.959 169 D HN 0.091 nan 8.370 nan 0.000 0.452 170 M N -0.417 119.324 119.600 0.235 0.000 2.117 170 M HA -0.124 4.350 4.480 -0.010 0.000 0.262 170 M C 2.012 178.431 176.300 0.199 0.000 1.065 170 M CA 1.173 56.633 55.300 0.265 0.000 1.114 170 M CB -0.064 32.644 32.600 0.180 0.000 1.361 170 M HN 0.113 nan 8.290 nan 0.000 0.408 171 L N -0.021 121.301 121.223 0.165 0.000 2.083 171 L HA -0.236 4.097 4.340 -0.010 0.000 0.209 171 L C 2.362 179.292 176.870 0.099 0.000 1.083 171 L CA 1.316 56.242 54.840 0.143 0.000 0.752 171 L CB -0.658 41.529 42.059 0.213 0.000 0.899 171 L HN 0.287 nan 8.230 nan 0.000 0.433 172 K N -0.625 119.851 120.400 0.127 0.000 2.147 172 K HA -0.192 4.122 4.320 -0.010 0.000 0.205 172 K C 2.049 178.618 176.600 -0.051 0.000 1.049 172 K CA 1.389 57.695 56.287 0.032 0.000 0.936 172 K CB -0.180 32.367 32.500 0.078 0.000 0.722 172 K HN 0.131 nan 8.250 nan 0.000 0.446 173 F N 1.645 121.457 119.950 -0.230 0.000 2.128 173 F HA -0.094 4.427 4.527 -0.010 0.000 0.295 173 F C 1.708 177.331 175.800 -0.295 0.000 1.100 173 F CA 1.133 58.881 58.000 -0.419 0.000 1.260 173 F CB -0.161 38.348 39.000 -0.818 0.000 1.009 173 F HN -0.142 nan 8.300 nan 0.000 0.476 174 L N -0.106 120.993 121.223 -0.206 0.000 2.046 174 L HA -0.247 4.087 4.340 -0.010 0.000 0.208 174 L C 2.515 179.213 176.870 -0.287 0.000 1.077 174 L CA 1.158 55.810 54.840 -0.314 0.000 0.747 174 L CB -0.910 41.064 42.059 -0.143 0.000 0.896 174 L HN 0.224 nan 8.230 nan 0.000 0.432 175 L N -0.210 120.896 121.223 -0.196 0.000 2.043 175 L HA -0.267 4.067 4.340 -0.010 0.000 0.212 175 L C 2.880 179.604 176.870 -0.244 0.000 1.075 175 L CA 1.426 56.158 54.840 -0.180 0.000 0.752 175 L CB -0.737 41.229 42.059 -0.155 0.000 0.891 175 L HN 0.287 nan 8.230 nan 0.000 0.432 176 A N -0.524 122.106 122.820 -0.318 0.000 1.898 176 A HA -0.149 4.165 4.320 -0.010 0.000 0.216 176 A C 2.318 179.644 177.584 -0.429 0.000 1.181 176 A CA 1.089 52.922 52.037 -0.339 0.000 0.620 176 A CB -0.321 18.471 19.000 -0.348 0.000 0.819 176 A HN 0.232 nan 8.150 nan 0.000 0.442 177 R N 0.204 120.339 120.500 -0.609 0.000 2.115 177 R HA -0.079 4.255 4.340 -0.010 0.000 0.230 177 R C 1.730 177.643 176.300 -0.644 0.000 1.111 177 R CA 1.516 57.214 56.100 -0.671 0.000 0.976 177 R CB -0.764 29.139 30.300 -0.662 0.000 0.870 177 R HN 0.748 nan 8.270 nan 0.000 0.445 178 E N -0.460 119.520 120.200 -0.366 0.000 2.152 178 E HA -0.076 4.268 4.350 -0.010 0.000 0.192 178 E C 1.668 178.180 176.600 -0.148 0.000 0.983 178 E CA 1.243 57.536 56.400 -0.177 0.000 0.818 178 E CB -0.003 29.655 29.700 -0.070 0.000 0.758 178 E HN 0.227 nan 8.360 nan 0.000 0.467 179 T N 0.882 115.322 114.554 -0.188 0.000 2.708 179 T HA -0.225 4.119 4.350 -0.010 0.000 0.266 179 T C 1.884 176.496 174.700 -0.147 0.000 1.037 179 T CA 1.662 63.675 62.100 -0.145 0.000 1.146 179 T CB -0.180 68.598 68.868 -0.150 0.000 0.865 179 T HN 0.104 nan 8.240 nan 0.000 0.435 180 Q N 0.679 120.349 119.800 -0.217 0.000 2.084 180 Q HA -0.134 4.200 4.340 -0.010 0.000 0.202 180 Q C 1.840 177.755 176.000 -0.142 0.000 0.978 180 Q CA 1.896 57.585 55.803 -0.189 0.000 0.844 180 Q CB -0.504 28.095 28.738 -0.233 0.000 0.898 180 Q HN 0.777 nan 8.270 nan 0.000 0.426 181 H N -0.662 118.282 119.070 -0.210 0.000 2.353 181 H HA -0.077 4.473 4.556 -0.010 0.000 0.300 181 H C 2.162 177.336 175.328 -0.257 0.000 1.090 181 H CA 1.102 56.943 56.048 -0.345 0.000 1.327 181 H CB 0.211 29.891 29.762 -0.137 0.000 1.383 181 H HN 0.411 nan 8.280 nan 0.000 0.508 182 Q N 0.554 120.375 119.800 0.033 0.000 2.061 182 Q HA -0.150 4.184 4.340 -0.010 0.000 0.204 182 Q C 2.446 178.452 176.000 0.010 0.000 0.984 182 Q CA 1.203 57.038 55.803 0.054 0.000 0.846 182 Q CB 0.007 28.753 28.738 0.013 0.000 0.902 182 Q HN 0.474 nan 8.270 nan 0.000 0.421 183 L N 0.698 121.895 121.223 -0.044 0.000 2.017 183 L HA -0.257 4.076 4.340 -0.010 0.000 0.208 183 L C 2.783 179.623 176.870 -0.049 0.000 1.073 183 L CA 1.630 56.445 54.840 -0.041 0.000 0.745 183 L CB -0.677 41.348 42.059 -0.057 0.000 0.894 183 L HN 0.378 nan 8.230 nan 0.000 0.432 184 Q N -0.726 118.995 119.800 -0.132 0.000 2.119 184 Q HA -0.196 4.138 4.340 -0.010 0.000 0.201 184 Q C 2.074 178.029 176.000 -0.075 0.000 0.972 184 Q CA 1.562 57.273 55.803 -0.154 0.000 0.847 184 Q CB -0.443 28.126 28.738 -0.283 0.000 0.903 184 Q HN 0.305 nan 8.270 nan 0.000 0.433 185 F N 1.017 120.954 119.950 -0.021 0.000 2.259 185 F HA 0.106 4.628 4.527 -0.008 0.000 0.298 185 F C 2.213 177.997 175.800 -0.027 0.000 1.088 185 F CA 0.631 58.604 58.000 -0.044 0.000 1.358 185 F CB -0.386 38.565 39.000 -0.083 0.000 1.040 185 F HN 0.030 nan 8.300 nan 0.000 0.505 186 M N -0.461 119.227 119.600 0.147 0.000 2.229 186 M HA -0.183 4.291 4.480 -0.010 0.000 0.264 186 M C 2.158 178.497 176.300 0.065 0.000 1.063 186 M CA 1.414 56.763 55.300 0.081 0.000 1.114 186 M CB -0.292 32.336 32.600 0.047 0.000 1.387 186 M HN -0.077 nan 8.290 nan 0.000 0.420 187 K N 0.957 121.396 120.400 0.065 0.000 2.031 187 K HA 0.002 4.315 4.320 -0.010 0.000 0.205 187 K C 1.872 178.529 176.600 0.094 0.000 1.049 187 K CA 1.584 57.911 56.287 0.066 0.000 0.939 187 K CB -0.320 32.214 32.500 0.056 0.000 0.717 187 K HN 0.198 nan 8.250 nan 0.000 0.438 188 A N 0.833 123.729 122.820 0.126 0.000 1.877 188 A HA -0.253 4.061 4.320 -0.010 0.000 0.216 188 A C 2.226 179.778 177.584 -0.053 0.000 1.186 188 A CA 1.901 53.995 52.037 0.096 0.000 0.620 188 A CB -0.808 18.277 19.000 0.142 0.000 0.822 188 A HN 0.596 nan 8.150 nan 0.000 0.443 189 Q N -0.540 119.260 119.800 -0.000 0.000 2.045 189 Q HA -0.270 4.064 4.340 -0.010 0.000 0.206 189 Q C 2.175 178.175 176.000 -0.001 0.000 0.991 189 Q CA 2.029 57.822 55.803 -0.016 0.000 0.851 189 Q CB -0.257 28.492 28.738 0.019 0.000 0.911 189 Q HN 0.777 nan 8.270 nan 0.000 0.418 190 E N 0.195 120.409 120.200 0.023 0.000 2.085 190 E HA -0.240 4.104 4.350 -0.010 0.000 0.194 190 E C 1.705 178.324 176.600 0.031 0.000 0.994 190 E CA 1.443 57.860 56.400 0.029 0.000 0.801 190 E CB -0.006 29.714 29.700 0.035 0.000 0.743 190 E HN 0.483 nan 8.360 nan 0.000 0.453 191 E N 0.198 120.423 120.200 0.042 0.000 2.110 191 E HA -0.164 4.180 4.350 -0.010 0.000 0.193 191 E C 2.325 178.946 176.600 0.035 0.000 0.988 191 E CA 0.915 57.355 56.400 0.066 0.000 0.804 191 E CB -0.030 29.769 29.700 0.166 0.000 0.745 191 E HN 0.322 nan 8.360 nan 0.000 0.458 192 L N 0.653 121.866 121.223 -0.016 0.000 2.156 192 L HA -0.129 4.204 4.340 -0.010 0.000 0.208 192 L C 2.198 179.136 176.870 0.113 0.000 1.095 192 L CA 0.931 55.793 54.840 0.038 0.000 0.770 192 L CB -0.159 41.867 42.059 -0.056 0.000 0.914 192 L HN 0.079 nan 8.230 nan 0.000 0.439 193 E N -0.061 120.176 120.200 0.061 0.000 2.106 193 E HA -0.262 4.081 4.350 -0.010 0.000 0.192 193 E C 1.985 178.611 176.600 0.044 0.000 0.984 193 E CA 1.031 57.471 56.400 0.068 0.000 0.806 193 E CB 0.055 29.782 29.700 0.045 0.000 0.750 193 E HN 0.438 nan 8.360 nan 0.000 0.458 194 E N 1.456 121.668 120.200 0.019 0.000 2.110 194 E HA -0.245 4.099 4.350 -0.010 0.000 0.193 194 E C 2.040 178.612 176.600 -0.047 0.000 0.988 194 E CA 1.212 57.610 56.400 -0.003 0.000 0.804 194 E CB 0.106 29.806 29.700 0.001 0.000 0.745 194 E HN 0.016 nan 8.360 nan 0.000 0.458 195 K N -0.988 119.350 120.400 -0.104 0.000 2.031 195 K HA -0.131 4.183 4.320 -0.010 0.000 0.205 195 K C 1.337 177.713 176.600 -0.374 0.000 1.049 195 K CA 1.395 57.503 56.287 -0.299 0.000 0.939 195 K CB -0.003 32.196 32.500 -0.502 0.000 0.717 195 K HN 0.189 nan 8.250 nan 0.000 0.438 196 Y N -0.839 119.466 120.300 0.008 0.000 2.498 196 Y HA 0.330 4.875 4.550 -0.008 0.000 0.259 196 Y C 0.680 176.584 175.900 0.007 0.000 1.086 196 Y CA 0.310 58.414 58.100 0.007 0.000 1.287 196 Y CB 1.515 39.974 38.460 -0.001 0.000 1.146 196 Y HN 0.242 nan 8.280 nan 0.000 0.523 197 G N -0.119 108.761 108.800 0.132 0.000 2.428 197 G HA2 -0.105 3.848 3.960 -0.010 0.000 0.681 197 G HA3 -0.105 3.848 3.960 -0.010 0.000 0.681 197 G C -0.328 174.617 174.900 0.076 0.000 1.340 197 G CA -0.518 44.634 45.100 0.087 0.000 0.915 197 G HN -0.008 nan 8.290 nan 0.000 0.645 198 I N 0.252 120.856 120.570 0.056 0.000 2.761 198 I HA 0.232 4.396 4.170 -0.010 0.000 0.261 198 I C 0.919 177.063 176.117 0.045 0.000 1.198 198 I CA 0.084 61.413 61.300 0.049 0.000 1.482 198 I CB -0.040 37.986 38.000 0.045 0.000 1.100 198 I HN 0.437 nan 8.210 nan 0.000 0.445 199 I N 0.735 121.332 120.570 0.045 0.000 2.353 199 I HA 0.220 4.384 4.170 -0.010 0.000 0.293 199 I C -0.185 175.949 176.117 0.029 0.000 0.992 199 I CA -0.606 60.714 61.300 0.034 0.000 1.268 199 I CB 1.167 39.186 38.000 0.031 0.000 1.387 199 I HN -0.400 nan 8.210 nan 0.000 0.478 200 V N 8.145 128.069 119.914 0.016 0.000 2.394 200 V HA 0.400 4.513 4.120 -0.010 0.000 0.282 200 V C -1.872 174.218 176.094 -0.006 0.000 1.031 200 V CA -1.239 61.062 62.300 0.001 0.000 0.881 200 V CB 1.414 33.234 31.823 -0.005 0.000 0.982 200 V HN 0.680 nan 8.190 nan 0.000 0.451 201 P HA 0.344 nan 4.420 nan 0.000 0.277 201 P C 0.827 178.134 177.300 0.011 0.000 1.240 201 P CA -0.369 62.719 63.100 -0.021 0.000 0.798 201 P CB 1.034 32.713 31.700 -0.034 0.000 0.979 202 G N 0.687 109.508 108.800 0.036 0.000 2.920 202 G HA2 -0.061 3.893 3.960 -0.010 0.000 0.208 202 G HA3 -0.061 3.893 3.960 -0.010 0.000 0.208 202 G C 0.120 175.058 174.900 0.063 0.000 1.159 202 G CA -0.046 45.094 45.100 0.066 0.000 0.784 202 G HN 0.625 nan 8.290 nan 0.000 0.535 203 D N -0.520 119.909 120.400 0.048 0.000 2.615 203 D HA 0.155 4.789 4.640 -0.010 0.000 0.236 203 D C 1.199 177.515 176.300 0.027 0.000 1.233 203 D CA -0.351 53.675 54.000 0.043 0.000 0.829 203 D CB 0.296 41.126 40.800 0.049 0.000 1.024 203 D HN 0.130 nan 8.370 nan 0.000 0.490 204 M N -0.383 119.230 119.600 0.023 0.000 2.414 204 M HA 0.155 4.629 4.480 -0.010 0.000 0.357 204 M C 1.387 177.698 176.300 0.018 0.000 1.059 204 M CA -0.258 55.050 55.300 0.013 0.000 0.959 204 M CB 0.928 33.530 32.600 0.003 0.000 1.522 204 M HN -0.105 nan 8.290 nan 0.000 0.551 205 K N 1.857 122.274 120.400 0.029 0.000 2.063 205 K HA -0.132 4.182 4.320 -0.010 0.000 0.208 205 K C 1.309 177.930 176.600 0.035 0.000 1.048 205 K CA 1.755 58.065 56.287 0.038 0.000 0.928 205 K CB 0.211 32.737 32.500 0.044 0.000 0.713 205 K HN 0.172 nan 8.250 nan 0.000 0.442 206 E N 0.029 120.245 120.200 0.028 0.000 2.274 206 E HA -0.001 4.343 4.350 -0.010 0.000 0.194 206 E C 1.964 178.577 176.600 0.022 0.000 0.996 206 E CA 0.581 56.997 56.400 0.026 0.000 0.840 206 E CB -0.042 29.671 29.700 0.022 0.000 0.772 206 E HN 0.354 nan 8.360 nan 0.000 0.491 207 I N 0.986 121.561 120.570 0.009 0.000 2.400 207 I HA -0.080 4.084 4.170 -0.010 0.000 0.248 207 I C 1.173 177.261 176.117 -0.048 0.000 1.109 207 I CA 0.140 61.432 61.300 -0.014 0.000 1.425 207 I CB -0.156 37.832 38.000 -0.020 0.000 1.094 207 I HN 0.100 nan 8.210 nan 0.000 0.425 208 E N 1.747 121.928 120.200 -0.030 0.000 2.408 208 E HA -0.065 4.279 4.350 -0.010 0.000 0.259 208 E C -0.623 175.986 176.600 0.015 0.000 1.110 208 E CA -0.200 56.171 56.400 -0.048 0.000 0.929 208 E CB 0.144 29.854 29.700 0.016 0.000 0.971 208 E HN 0.375 nan 8.360 nan 0.000 0.438 209 H N 1.929 121.071 119.070 0.121 0.000 3.291 209 H HA 0.035 4.586 4.556 -0.009 0.000 0.256 209 H C 0.521 175.919 175.328 0.116 0.000 1.315 209 H CA -0.374 55.762 56.048 0.146 0.000 1.521 209 H CB 0.459 30.398 29.762 0.294 0.000 1.621 209 H HN 0.492 nan 8.280 nan 0.000 0.498 210 S N 2.853 118.651 115.700 0.163 0.000 2.420 210 S HA -0.234 4.230 4.470 -0.010 0.000 0.237 210 S C 1.754 176.378 174.600 0.040 0.000 1.023 210 S CA 1.583 59.847 58.200 0.106 0.000 0.991 210 S CB -0.037 63.204 63.200 0.070 0.000 0.792 210 S HN 0.753 nan 8.310 nan 0.000 0.488 211 E N 0.381 120.510 120.200 -0.118 0.000 2.267 211 E HA -0.133 4.211 4.350 -0.010 0.000 0.197 211 E C 0.711 177.049 176.600 -0.436 0.000 0.998 211 E CA 1.063 57.251 56.400 -0.355 0.000 0.830 211 E CB -0.328 28.991 29.700 -0.636 0.000 0.751 211 E HN 0.598 nan 8.360 nan 0.000 0.491 212 F N 0.425 120.442 119.950 0.112 0.000 2.653 212 F HA 0.203 4.724 4.527 -0.010 0.000 0.304 212 F C 1.893 177.754 175.800 0.101 0.000 1.092 212 F CA 0.039 58.099 58.000 0.099 0.000 1.279 212 F CB 0.437 39.492 39.000 0.092 0.000 1.044 212 F HN 0.011 nan 8.300 nan 0.000 0.564 213 S N -1.287 114.556 115.700 0.238 0.000 2.522 213 S HA -0.090 4.373 4.470 -0.010 0.000 0.227 213 S C 0.767 175.339 174.600 -0.047 0.000 0.986 213 S CA 0.913 59.196 58.200 0.137 0.000 0.929 213 S CB -0.532 62.766 63.200 0.163 0.000 0.769 213 S HN 0.460 nan 8.310 nan 0.000 0.529 214 H N -0.030 119.126 119.070 0.145 0.000 2.750 214 H HA 0.495 5.045 4.556 -0.010 0.000 0.252 214 H C -0.953 174.534 175.328 0.264 0.000 1.176 214 H CA -0.357 55.807 56.048 0.192 0.000 0.987 214 H CB 0.894 30.700 29.762 0.074 0.000 1.810 214 H HN 0.201 nan 8.280 nan 0.000 0.630 215 V N 1.906 121.986 119.914 0.277 0.000 2.394 215 V HA 0.207 4.321 4.120 -0.010 0.000 0.282 215 V C 0.228 176.408 176.094 0.143 0.000 1.031 215 V CA -0.804 61.628 62.300 0.220 0.000 0.881 215 V CB 1.685 33.617 31.823 0.181 0.000 0.982 215 V HN 0.245 nan 8.190 nan 0.000 0.451 216 L N 5.861 127.148 121.223 0.106 0.000 2.361 216 L HA 0.390 4.724 4.340 -0.010 0.000 0.278 216 L C 0.169 176.974 176.870 -0.108 0.000 1.113 216 L CA 0.402 55.237 54.840 -0.009 0.000 0.849 216 L CB 0.506 42.598 42.059 0.056 0.000 1.155 216 L HN 0.543 nan 8.230 nan 0.000 0.452 217 M N 3.600 123.153 119.600 -0.079 0.000 2.088 217 M HA 0.196 4.669 4.480 -0.010 0.000 0.346 217 M C -0.083 176.095 176.300 -0.203 0.000 1.111 217 M CA -0.432 54.760 55.300 -0.181 0.000 1.017 217 M CB 1.035 33.615 32.600 -0.033 0.000 1.568 217 M HN 0.388 nan 8.290 nan 0.000 0.445 218 N N 2.487 120.939 118.700 -0.413 0.000 2.549 218 N HA 0.129 4.863 4.740 -0.010 0.000 0.267 218 N C -0.294 175.066 175.510 -0.250 0.000 1.182 218 N CA 0.231 53.126 53.050 -0.258 0.000 1.019 218 N CB 0.023 38.319 38.487 -0.319 0.000 1.380 218 N HN 0.462 nan 8.380 nan 0.000 0.505 219 F N 0.037 119.952 119.950 -0.058 0.000 2.664 219 F HA 0.202 4.724 4.527 -0.009 0.000 0.296 219 F C 1.554 177.343 175.800 -0.018 0.000 1.125 219 F CA 0.057 58.033 58.000 -0.040 0.000 1.444 219 F CB 0.245 39.220 39.000 -0.042 0.000 1.114 219 F HN 0.272 nan 8.300 nan 0.000 0.576 220 S N -0.048 115.737 115.700 0.142 0.000 2.593 220 S HA 0.188 4.652 4.470 -0.010 0.000 0.297 220 S C 0.455 175.095 174.600 0.067 0.000 1.112 220 S CA -0.741 57.515 58.200 0.094 0.000 1.043 220 S CB 0.853 64.104 63.200 0.085 0.000 1.054 220 S HN 0.300 nan 8.310 nan 0.000 0.516 221 D N 1.750 122.183 120.400 0.055 0.000 2.328 221 D HA 0.170 4.804 4.640 -0.010 0.000 0.226 221 D C 0.903 177.236 176.300 0.055 0.000 1.066 221 D CA -0.219 53.810 54.000 0.048 0.000 0.861 221 D CB -0.661 40.160 40.800 0.036 0.000 0.912 221 D HN 0.465 nan 8.370 nan 0.000 0.521 222 G N -0.113 108.724 108.800 0.062 0.000 2.606 222 G HA2 0.177 4.131 3.960 -0.010 0.000 0.252 222 G HA3 0.177 4.131 3.960 -0.010 0.000 0.252 222 G C -0.145 174.802 174.900 0.080 0.000 1.206 222 G CA -0.473 44.664 45.100 0.061 0.000 0.861 222 G HN -0.025 nan 8.290 nan 0.000 0.561 223 D N -0.658 119.779 120.400 0.062 0.000 2.398 223 D HA 0.154 4.787 4.640 -0.010 0.000 0.210 223 D C 2.291 178.614 176.300 0.039 0.000 1.094 223 D CA 0.611 54.645 54.000 0.056 0.000 0.839 223 D CB 0.413 41.226 40.800 0.021 0.000 0.963 223 D HN 0.433 nan 8.370 nan 0.000 0.506 224 G N 0.508 109.342 108.800 0.056 0.000 2.442 224 G HA2 -0.276 3.677 3.960 -0.010 0.000 0.219 224 G HA3 -0.276 3.677 3.960 -0.010 0.000 0.219 224 G C 1.685 176.640 174.900 0.091 0.000 1.141 224 G CA 1.270 46.400 45.100 0.049 0.000 0.763 224 G HN 0.379 nan 8.290 nan 0.000 0.554 225 S N 0.020 115.830 115.700 0.184 0.000 2.515 225 S HA 0.044 4.508 4.470 -0.010 0.000 0.231 225 S C 1.922 176.688 174.600 0.276 0.000 0.987 225 S CA 1.306 59.711 58.200 0.342 0.000 0.936 225 S CB -0.069 63.306 63.200 0.291 0.000 0.766 225 S HN 0.437 nan 8.310 nan 0.000 0.528 226 K N 1.448 121.845 120.400 -0.005 0.000 2.280 226 K HA 0.073 4.387 4.320 -0.010 0.000 0.202 226 K C 2.084 178.557 176.600 -0.211 0.000 1.047 226 K CA 0.862 56.884 56.287 -0.441 0.000 0.942 226 K CB -0.514 31.634 32.500 -0.586 0.000 0.739 226 K HN 0.498 nan 8.250 nan 0.000 0.457 227 A N 0.072 122.819 122.820 -0.122 0.000 2.125 227 A HA -0.111 4.203 4.320 -0.010 0.000 0.219 227 A C 1.509 178.975 177.584 -0.198 0.000 1.156 227 A CA 0.993 52.922 52.037 -0.181 0.000 0.671 227 A CB -0.542 18.306 19.000 -0.254 0.000 0.794 227 A HN 0.329 nan 8.150 nan 0.000 0.459 228 F N 0.032 119.952 119.950 -0.050 0.000 2.615 228 F HA 0.102 4.624 4.527 -0.009 0.000 0.297 228 F C 1.150 177.008 175.800 0.097 0.000 1.124 228 F CA 0.390 58.382 58.000 -0.013 0.000 1.451 228 F CB -0.001 38.882 39.000 -0.194 0.000 1.103 228 F HN 0.258 nan 8.300 nan 0.000 0.569 229 E N 0.361 120.677 120.200 0.195 0.000 2.480 229 E HA 0.182 4.526 4.350 -0.010 0.000 0.258 229 E C 1.270 177.974 176.600 0.174 0.000 0.984 229 E CA 0.811 57.324 56.400 0.189 0.000 0.930 229 E CB 0.156 29.871 29.700 0.025 0.000 0.936 229 E HN 0.466 nan 8.360 nan 0.000 0.466 230 G N 3.448 112.379 108.800 0.219 0.000 2.179 230 G HA2 -0.319 3.635 3.960 -0.010 0.000 0.260 230 G HA3 -0.319 3.635 3.960 -0.010 0.000 0.260 230 G C 0.111 175.099 174.900 0.147 0.000 0.977 230 G CA 0.402 45.589 45.100 0.145 0.000 0.641 230 G HN 0.588 nan 8.290 nan 0.000 0.533 231 Q N -0.134 119.816 119.800 0.251 0.000 2.299 231 Q HA 0.535 4.869 4.340 -0.010 0.000 0.246 231 Q C 0.253 176.339 176.000 0.143 0.000 0.935 231 Q CA -0.574 55.364 55.803 0.225 0.000 0.887 231 Q CB 2.169 31.105 28.738 0.328 0.000 1.223 231 Q HN 0.163 nan 8.270 nan 0.000 0.439 232 V N 2.068 122.013 119.914 0.051 0.000 2.488 232 V HA 0.245 4.359 4.120 -0.010 0.000 0.277 232 V C 0.343 176.374 176.094 -0.106 0.000 1.046 232 V CA -0.298 61.966 62.300 -0.060 0.000 0.986 232 V CB 0.686 32.492 31.823 -0.027 0.000 0.989 232 V HN 0.862 nan 8.190 nan 0.000 0.475 233 A N 4.399 127.014 122.820 -0.342 0.000 2.296 233 A HA 0.323 4.637 4.320 -0.010 0.000 0.264 233 A C 1.367 178.911 177.584 -0.066 0.000 1.097 233 A CA -0.234 51.617 52.037 -0.308 0.000 0.811 233 A CB 0.124 18.783 19.000 -0.568 0.000 1.072 233 A HN 0.912 nan 8.150 nan 0.000 0.495 234 K N -0.348 120.062 120.400 0.018 0.000 2.360 234 K HA -0.156 4.158 4.320 -0.010 0.000 0.201 234 K C 0.508 177.122 176.600 0.023 0.000 1.046 234 K CA 1.714 58.022 56.287 0.035 0.000 0.945 234 K CB -0.024 32.511 32.500 0.059 0.000 0.750 234 K HN 0.820 nan 8.250 nan 0.000 0.464 235 D N -1.576 118.840 120.400 0.026 0.000 2.328 235 D HA 0.050 4.684 4.640 -0.010 0.000 0.221 235 D C 1.002 177.304 176.300 0.004 0.000 1.072 235 D CA 0.686 54.708 54.000 0.037 0.000 0.850 235 D CB 0.300 41.153 40.800 0.089 0.000 0.922 235 D HN 0.294 nan 8.370 nan 0.000 0.516 236 G N 0.252 109.037 108.800 -0.025 0.000 2.195 236 G HA2 -0.302 3.651 3.960 -0.010 0.000 0.246 236 G HA3 -0.302 3.651 3.960 -0.010 0.000 0.246 236 G C 0.041 174.884 174.900 -0.094 0.000 0.984 236 G CA 0.240 45.311 45.100 -0.049 0.000 0.633 236 G HN 0.606 nan 8.290 nan 0.000 0.525 237 E N 0.641 120.754 120.200 -0.145 0.000 2.222 237 E HA 0.620 4.964 4.350 -0.010 0.000 0.272 237 E C 0.209 176.653 176.600 -0.261 0.000 0.982 237 E CA -0.890 55.360 56.400 -0.250 0.000 0.842 237 E CB 0.745 30.134 29.700 -0.518 0.000 1.144 237 E HN 0.277 nan 8.360 nan 0.000 0.397 238 K N 2.113 122.390 120.400 -0.205 0.000 2.118 238 K HA 0.243 4.557 4.320 -0.010 0.000 0.264 238 K C -0.744 175.801 176.600 -0.092 0.000 1.000 238 K CA -0.484 55.713 56.287 -0.150 0.000 0.929 238 K CB 0.625 33.105 32.500 -0.032 0.000 1.021 238 K HN 0.288 nan 8.250 nan 0.000 0.463 239 F N 0.971 121.015 119.950 0.157 0.000 2.399 239 F HA 0.125 4.645 4.527 -0.012 0.000 0.342 239 F C 1.292 177.187 175.800 0.158 0.000 1.106 239 F CA -0.388 57.723 58.000 0.184 0.000 1.196 239 F CB 0.883 40.001 39.000 0.196 0.000 1.163 239 F HN 0.498 nan 8.300 nan 0.000 0.547 240 T N -0.232 114.539 114.554 0.361 0.000 2.937 240 T HA 0.577 4.921 4.350 -0.010 0.000 0.283 240 T C -1.490 173.400 174.700 0.317 0.000 1.012 240 T CA -0.751 61.510 62.100 0.269 0.000 0.997 240 T CB 1.750 70.724 68.868 0.177 0.000 1.136 240 T HN 0.526 nan 8.240 nan 0.000 0.551 241 Y N 0.122 120.488 120.300 0.110 0.000 2.457 241 Y HA 0.529 5.073 4.550 -0.009 0.000 0.343 241 Y C -0.801 175.126 175.900 0.045 0.000 0.994 241 Y CA -0.892 57.255 58.100 0.077 0.000 1.031 241 Y CB 2.180 40.685 38.460 0.074 0.000 1.246 241 Y HN 0.904 nan 8.280 nan 0.000 0.449 242 Q N 5.512 125.034 119.800 -0.463 0.000 2.363 242 Q HA 0.220 4.554 4.340 -0.010 0.000 0.265 242 Q C 0.280 175.900 176.000 -0.634 0.000 1.032 242 Q CA -0.331 55.258 55.803 -0.357 0.000 0.746 242 Q CB 1.477 30.099 28.738 -0.194 0.000 1.237 242 Q HN 0.962 nan 8.270 nan 0.000 0.475 243 E N 3.589 123.558 120.200 -0.385 0.000 2.150 243 E HA -0.124 4.220 4.350 -0.010 0.000 0.193 243 E C -0.284 176.186 176.600 -0.216 0.000 0.985 243 E CA 0.795 57.055 56.400 -0.233 0.000 0.814 243 E CB 0.368 30.119 29.700 0.085 0.000 0.752 243 E HN 0.549 nan 8.360 nan 0.000 0.466 244 N N 1.884 120.467 118.700 -0.195 0.000 2.804 244 N HA 0.232 4.966 4.740 -0.010 0.000 0.251 244 N C -2.706 172.668 175.510 -0.226 0.000 1.250 244 N CA -1.218 51.721 53.050 -0.184 0.000 0.820 244 N CB 1.744 40.173 38.487 -0.096 0.000 1.156 244 N HN 0.074 nan 8.380 nan 0.000 0.512 245 P HA 0.009 nan 4.420 nan 0.000 0.266 245 P C -0.393 176.776 177.300 -0.217 0.000 1.195 245 P CA 0.294 63.159 63.100 -0.391 0.000 0.768 245 P CB 0.687 31.832 31.700 -0.926 0.000 0.838 246 E N 1.024 121.162 120.200 -0.105 0.000 2.207 246 E HA 0.675 5.019 4.350 -0.010 0.000 0.270 246 E C -0.869 175.727 176.600 -0.007 0.000 0.927 246 E CA -1.478 54.897 56.400 -0.042 0.000 0.799 246 E CB 1.384 31.074 29.700 -0.017 0.000 1.172 246 E HN 0.306 nan 8.360 nan 0.000 0.404 247 A N 3.145 125.968 122.820 0.006 0.000 2.347 247 A HA 0.294 4.608 4.320 -0.010 0.000 0.287 247 A C 0.224 177.808 177.584 -0.001 0.000 1.199 247 A CA -0.422 51.622 52.037 0.012 0.000 0.851 247 A CB -0.210 18.799 19.000 0.015 0.000 1.118 247 A HN 0.810 nan 8.150 nan 0.000 0.525 248 M N 2.684 122.276 119.600 -0.014 0.000 2.313 248 M HA 0.172 4.646 4.480 -0.010 0.000 0.273 248 M C 1.563 177.855 176.300 -0.013 0.000 1.049 248 M CA 0.661 55.955 55.300 -0.010 0.000 1.004 248 M CB 0.877 33.470 32.600 -0.012 0.000 1.461 248 M HN 0.740 nan 8.290 nan 0.000 0.514 249 G N 0.378 109.165 108.800 -0.022 0.000 3.088 249 G HA2 0.471 4.425 3.960 -0.010 0.000 0.217 249 G HA3 0.471 4.425 3.960 -0.010 0.000 0.217 249 G C 0.781 175.667 174.900 -0.022 0.000 1.159 249 G CA 0.314 45.401 45.100 -0.023 0.000 0.760 249 G HN 0.578 nan 8.290 nan 0.000 0.550 250 G N -0.136 108.653 108.800 -0.018 0.000 2.796 250 G HA2 -0.211 3.743 3.960 -0.010 0.000 0.226 250 G HA3 -0.211 3.743 3.960 -0.010 0.000 0.226 250 G C -0.321 174.544 174.900 -0.058 0.000 1.381 250 G CA -0.318 44.768 45.100 -0.022 0.000 0.867 250 G HN 0.524 nan 8.290 nan 0.000 0.552 251 I N 2.150 122.666 120.570 -0.091 0.000 2.331 251 I HA 0.344 4.507 4.170 -0.010 0.000 0.292 251 I C -1.685 174.184 176.117 -0.414 0.000 0.998 251 I CA -1.881 59.297 61.300 -0.203 0.000 1.267 251 I CB 1.711 39.610 38.000 -0.169 0.000 1.386 251 I HN 0.298 nan 8.210 nan 0.000 0.476 252 P HA 0.182 nan 4.420 nan 0.000 0.271 252 P C -1.111 175.866 177.300 -0.537 0.000 1.218 252 P CA -0.066 62.844 63.100 -0.315 0.000 0.780 252 P CB 0.278 31.883 31.700 -0.158 0.000 0.901 253 H N 0.973 120.043 119.070 -0.001 0.000 2.488 253 H HA 0.299 4.849 4.556 -0.011 0.000 0.237 253 H C -0.282 175.045 175.328 -0.001 0.000 1.395 253 H CA -0.549 55.499 56.048 -0.001 0.000 1.491 253 H CB 0.365 30.127 29.762 0.000 0.000 1.567 253 H HN 0.321 nan 8.280 nan 0.000 0.508 254 I N 1.979 122.597 120.570 0.080 0.000 2.575 254 I HA 0.104 4.268 4.170 -0.010 0.000 0.285 254 I C 0.213 176.360 176.117 0.051 0.000 1.085 254 I CA -0.161 61.167 61.300 0.048 0.000 1.403 254 I CB 0.692 38.704 38.000 0.019 0.000 1.409 254 I HN 0.486 nan 8.210 nan 0.000 0.557 255 K N 8.432 128.853 120.400 0.035 0.000 2.412 255 K HA 0.277 4.591 4.320 -0.010 0.000 0.281 255 K C -2.182 174.429 176.600 0.018 0.000 1.027 255 K CA -1.061 55.241 56.287 0.025 0.000 0.989 255 K CB 0.420 32.929 32.500 0.016 0.000 0.935 255 K HN 0.411 nan 8.250 nan 0.000 0.475 256 P HA -0.006 nan 4.420 nan 0.000 0.267 256 P C -0.301 177.001 177.300 0.004 0.000 1.201 256 P CA -0.212 62.896 63.100 0.014 0.000 0.775 256 P CB 0.656 32.365 31.700 0.016 0.000 0.854 257 G N 0.630 109.429 108.800 -0.002 0.000 2.562 257 G HA2 0.113 4.067 3.960 -0.010 0.000 0.275 257 G HA3 0.113 4.067 3.960 -0.010 0.000 0.275 257 G C -0.453 174.433 174.900 -0.024 0.000 1.196 257 G CA -0.425 44.666 45.100 -0.014 0.000 0.908 257 G HN 0.552 nan 8.290 nan 0.000 0.524 258 D N 0.422 120.802 120.400 -0.034 0.000 2.488 258 D HA 0.018 4.652 4.640 -0.010 0.000 0.238 258 D C -1.011 175.241 176.300 -0.081 0.000 1.138 258 D CA -1.122 52.849 54.000 -0.047 0.000 0.873 258 D CB 1.636 42.408 40.800 -0.048 0.000 1.183 258 D HN -0.042 nan 8.370 nan 0.000 0.458 259 P HA -0.113 nan 4.420 nan 0.000 0.221 259 P C 1.026 178.141 177.300 -0.309 0.000 1.145 259 P CA 0.886 63.907 63.100 -0.131 0.000 0.795 259 P CB 0.123 31.780 31.700 -0.072 0.000 0.775 260 R N -1.083 119.272 120.500 -0.242 0.000 2.293 260 R HA -0.020 4.314 4.340 -0.010 0.000 0.219 260 R C 1.399 177.490 176.300 -0.348 0.000 1.091 260 R CA 0.470 56.396 56.100 -0.289 0.000 1.004 260 R CB -0.494 29.738 30.300 -0.113 0.000 0.865 260 R HN 0.168 nan 8.270 nan 0.000 0.469 261 L N -0.698 120.360 121.223 -0.275 0.000 2.529 261 L HA 0.052 4.386 4.340 -0.010 0.000 0.223 261 L C -0.140 176.657 176.870 -0.121 0.000 1.113 261 L CA 0.945 55.704 54.840 -0.135 0.000 0.861 261 L CB -0.799 41.212 42.059 -0.080 0.000 1.012 261 L HN 0.264 nan 8.230 nan 0.000 0.461 262 H N -1.192 117.785 119.070 -0.156 0.000 2.770 262 H HA -0.198 4.352 4.556 -0.010 0.000 0.309 262 H C 0.514 175.520 175.328 -0.537 0.000 1.206 262 H CA 0.582 56.371 56.048 -0.432 0.000 1.147 262 H CB -2.400 27.120 29.762 -0.403 0.000 1.422 262 H HN 0.432 nan 8.280 nan 0.000 0.420 263 N N 1.445 120.034 118.700 -0.185 0.000 3.050 263 N HA 0.006 4.740 4.740 -0.010 0.000 0.289 263 N C -0.557 174.979 175.510 0.043 0.000 1.209 263 N CA -0.159 52.848 53.050 -0.073 0.000 1.154 263 N CB 0.182 38.658 38.487 -0.020 0.000 1.444 263 N HN 0.545 nan 8.380 nan 0.000 0.529 264 H N 1.261 120.357 119.070 0.043 0.000 3.089 264 H HA 0.053 4.603 4.556 -0.010 0.000 0.262 264 H C 0.392 175.733 175.328 0.022 0.000 1.160 264 H CA -0.101 55.967 56.048 0.033 0.000 1.482 264 H CB 0.580 30.367 29.762 0.042 0.000 1.511 264 H HN 0.439 nan 8.280 nan 0.000 0.483 265 Q N 2.709 122.589 119.800 0.132 0.000 2.159 265 Q HA 0.217 4.551 4.340 -0.010 0.000 0.217 265 Q C 0.781 176.812 176.000 0.053 0.000 0.818 265 Q CA -0.053 55.794 55.803 0.074 0.000 1.008 265 Q CB 1.684 30.454 28.738 0.052 0.000 1.148 265 Q HN 0.933 nan 8.270 nan 0.000 0.491 266 G N 0.000 108.830 108.800 0.050 0.000 5.446 266 G HA2 0.000 3.954 3.960 -0.010 0.000 0.244 266 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 266 G CA 0.000 45.115 45.100 0.026 0.000 0.502 266 G HN 0.000 nan 8.290 nan 0.000 0.925