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 2i5y_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPAT LSVSPGERAT LScRASESVS SDLAWYQQKP GQAPRLLIYG DATA SEQUENCE ASTRATGVPA RFSGSGSGAE FTLTISSLQS EDFAVYYcQQ YNNWRYTFGQ DATA SEQUENCE GTRLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.312 176.300 0.021 0.000 2.045 1 D CA 0.000 54.007 54.000 0.012 0.000 0.868 1 D CB 0.000 40.803 40.800 0.005 0.000 0.688 2 I N 3.160 123.745 120.570 0.025 0.000 2.306 2 I HA 0.257 4.459 4.170 0.055 0.000 0.288 2 I C -0.236 175.899 176.117 0.031 0.000 1.036 2 I CA -0.458 60.860 61.300 0.029 0.000 1.221 2 I CB 1.671 39.689 38.000 0.031 0.000 1.385 2 I HN -0.216 nan 8.210 nan 0.000 0.472 3 V N 7.351 127.287 119.914 0.036 0.000 2.432 3 V HA 0.327 4.479 4.120 0.055 0.000 0.275 3 V C 0.420 176.542 176.094 0.047 0.000 1.043 3 V CA -0.449 61.877 62.300 0.044 0.000 0.925 3 V CB 1.403 33.253 31.823 0.045 0.000 0.985 3 V HN 0.568 nan 8.190 nan 0.000 0.466 4 M N 3.999 123.630 119.600 0.052 0.000 2.180 4 M HA 0.427 4.939 4.480 0.055 0.000 0.350 4 M C -0.186 176.161 176.300 0.078 0.000 1.125 4 M CA -0.113 55.217 55.300 0.051 0.000 1.031 4 M CB 1.158 33.772 32.600 0.023 0.000 1.623 4 M HN 0.547 nan 8.290 nan 0.000 0.451 5 T N 3.746 118.350 114.554 0.084 0.000 2.809 5 T HA 0.482 4.865 4.350 0.055 0.000 0.284 5 T C -0.069 174.700 174.700 0.114 0.000 0.992 5 T CA -0.644 61.513 62.100 0.095 0.000 0.957 5 T CB 1.607 70.524 68.868 0.082 0.000 0.942 5 T HN 0.499 nan 8.240 nan 0.000 0.439 6 Q N 1.689 121.567 119.800 0.130 0.000 2.226 6 Q HA 0.738 5.110 4.340 0.055 0.000 0.256 6 Q C -0.348 175.736 176.000 0.139 0.000 0.962 6 Q CA -0.856 55.044 55.803 0.162 0.000 0.887 6 Q CB 1.755 30.607 28.738 0.190 0.000 1.282 6 Q HN 0.799 nan 8.270 nan 0.000 0.449 7 S N 0.555 116.343 115.700 0.147 0.000 2.537 7 S HA 0.671 5.173 4.470 0.055 0.000 0.270 7 S C -2.928 171.735 174.600 0.105 0.000 1.142 7 S CA -1.363 56.903 58.200 0.110 0.000 0.870 7 S CB 1.863 65.118 63.200 0.091 0.000 1.112 7 S HN 0.247 nan 8.310 nan 0.000 0.466 8 P HA 0.527 nan 4.420 nan 0.000 0.282 8 P C 0.754 178.104 177.300 0.082 0.000 1.287 8 P CA -0.460 62.684 63.100 0.073 0.000 0.792 8 P CB 0.426 32.162 31.700 0.061 0.000 1.163 9 A N -0.614 122.249 122.820 0.072 0.000 1.930 9 A HA 0.027 4.380 4.320 0.055 0.000 0.217 9 A C 0.702 178.331 177.584 0.075 0.000 1.175 9 A CA 1.708 53.788 52.037 0.073 0.000 0.627 9 A CB -0.997 18.040 19.000 0.062 0.000 0.815 9 A HN 0.553 nan 8.150 nan 0.000 0.443 10 T N -0.341 114.257 114.554 0.073 0.000 2.881 10 T HA 0.541 4.924 4.350 0.055 0.000 0.290 10 T C -1.396 173.359 174.700 0.092 0.000 1.000 10 T CA -0.318 61.834 62.100 0.087 0.000 0.978 10 T CB 1.627 70.538 68.868 0.072 0.000 0.997 10 T HN 0.175 nan 8.240 nan 0.000 0.443 11 L N 2.927 124.219 121.223 0.115 0.000 2.356 11 L HA 0.722 5.095 4.340 0.055 0.000 0.277 11 L C -0.642 176.323 176.870 0.158 0.000 0.996 11 L CA -0.137 54.768 54.840 0.109 0.000 0.822 11 L CB 1.898 44.004 42.059 0.079 0.000 1.256 11 L HN 0.600 nan 8.230 nan 0.000 0.413 12 S N 3.975 119.767 115.700 0.153 0.000 2.449 12 S HA 0.821 5.324 4.470 0.055 0.000 0.310 12 S C -0.909 173.796 174.600 0.176 0.000 1.096 12 S CA -0.557 57.764 58.200 0.201 0.000 1.095 12 S CB 1.650 64.977 63.200 0.211 0.000 1.007 12 S HN 0.584 nan 8.310 nan 0.000 0.474 13 V N 2.672 122.723 119.914 0.228 0.000 3.087 13 V HA 0.613 4.765 4.120 0.055 0.000 0.306 13 V C -0.590 175.631 176.094 0.212 0.000 1.187 13 V CA -0.584 61.826 62.300 0.183 0.000 0.999 13 V CB 2.469 34.376 31.823 0.139 0.000 1.049 13 V HN 0.842 nan 8.190 nan 0.000 0.431 14 S N 5.676 121.451 115.700 0.124 0.000 2.580 14 S HA 0.489 4.992 4.470 0.055 0.000 0.274 14 S C -2.593 172.107 174.600 0.167 0.000 1.329 14 S CA -0.647 57.606 58.200 0.088 0.000 1.036 14 S CB 1.110 64.330 63.200 0.034 0.000 0.919 14 S HN 0.739 nan 8.310 nan 0.000 0.515 15 P HA 0.217 nan 4.420 nan 0.000 0.269 15 P C 1.033 178.387 177.300 0.091 0.000 1.215 15 P CA 0.756 63.986 63.100 0.218 0.000 0.780 15 P CB 0.279 32.070 31.700 0.152 0.000 0.898 16 G N 0.081 108.913 108.800 0.054 0.000 2.245 16 G HA2 -0.269 3.724 3.960 0.055 0.000 0.264 16 G HA3 -0.269 3.724 3.960 0.055 0.000 0.264 16 G C 0.460 175.348 174.900 -0.019 0.000 0.985 16 G CA 0.409 45.510 45.100 0.003 0.000 0.625 16 G HN 0.555 nan 8.290 nan 0.000 0.536 17 E N -0.098 120.098 120.200 -0.006 0.000 2.359 17 E HA 0.681 5.064 4.350 0.055 0.000 0.255 17 E C 0.741 177.298 176.600 -0.071 0.000 1.191 17 E CA -0.834 55.551 56.400 -0.025 0.000 0.952 17 E CB 0.338 30.041 29.700 0.005 0.000 1.152 17 E HN 0.269 nan 8.360 nan 0.000 0.496 18 R N 0.456 120.910 120.500 -0.077 0.000 2.460 18 R HA 0.695 5.068 4.340 0.055 0.000 0.303 18 R C -1.537 174.691 176.300 -0.121 0.000 0.968 18 R CA -0.527 55.501 56.100 -0.121 0.000 0.889 18 R CB 1.206 31.442 30.300 -0.107 0.000 1.123 18 R HN 0.471 nan 8.270 nan 0.000 0.455 19 A N 2.382 125.095 122.820 -0.178 0.000 2.374 19 A HA 0.629 4.982 4.320 0.055 0.000 0.317 19 A C -1.023 176.440 177.584 -0.201 0.000 1.094 19 A CA -0.508 51.426 52.037 -0.171 0.000 0.765 19 A CB 1.886 20.759 19.000 -0.212 0.000 1.268 19 A HN 0.635 nan 8.150 nan 0.000 0.438 20 T N 2.413 116.874 114.554 -0.156 0.000 2.890 20 T HA 0.511 4.893 4.350 0.055 0.000 0.295 20 T C -0.886 173.733 174.700 -0.134 0.000 0.993 20 T CA -0.150 61.854 62.100 -0.160 0.000 0.979 20 T CB 0.412 69.219 68.868 -0.101 0.000 0.967 20 T HN 0.393 nan 8.240 nan 0.000 0.441 21 L N 2.551 123.652 121.223 -0.203 0.000 2.343 21 L HA 0.744 5.117 4.340 0.055 0.000 0.275 21 L C 0.534 177.431 176.870 0.044 0.000 1.056 21 L CA -0.259 54.518 54.840 -0.104 0.000 0.804 21 L CB 1.729 43.666 42.059 -0.203 0.000 1.203 21 L HN 0.587 nan 8.230 nan 0.000 0.440 22 S N 1.326 117.144 115.700 0.196 0.000 2.503 22 S HA 0.744 5.246 4.470 0.055 0.000 0.301 22 S C -1.055 173.787 174.600 0.403 0.000 1.087 22 S CA -0.564 57.809 58.200 0.289 0.000 1.042 22 S CB 1.311 64.608 63.200 0.161 0.000 1.043 22 S HN 0.795 nan 8.310 nan 0.000 0.489 23 c N 5.435 124.293 118.600 0.430 0.000 2.609 23 c HA 0.882 5.485 4.570 0.055 0.000 0.313 23 c C -1.570 172.674 174.090 0.256 0.000 1.175 23 c CA -0.505 55.984 56.329 0.266 0.000 1.434 23 c CB 1.019 43.528 42.510 -0.002 0.000 2.005 23 c HN 0.979 nan 8.230 nan 0.000 0.471 24 R N 3.539 124.145 120.500 0.176 0.000 2.621 24 R HA 0.766 5.138 4.340 0.055 0.000 0.284 24 R C -0.567 175.813 176.300 0.132 0.000 0.998 24 R CA -0.318 55.877 56.100 0.158 0.000 0.895 24 R CB 1.625 31.986 30.300 0.101 0.000 1.195 24 R HN 0.963 nan 8.270 nan 0.000 0.450 25 A N 0.838 123.749 122.820 0.151 0.000 2.312 25 A HA 0.390 4.743 4.320 0.055 0.000 0.328 25 A C 0.876 178.504 177.584 0.073 0.000 1.158 25 A CA -0.382 51.719 52.037 0.106 0.000 0.821 25 A CB 0.817 19.897 19.000 0.134 0.000 1.170 25 A HN 0.783 nan 8.150 nan 0.000 0.490 26 S N 0.240 115.973 115.700 0.054 0.000 2.595 26 S HA 0.101 4.604 4.470 0.055 0.000 0.235 26 S C 0.298 174.920 174.600 0.037 0.000 0.974 26 S CA 0.772 58.997 58.200 0.042 0.000 0.942 26 S CB -0.760 62.462 63.200 0.036 0.000 0.766 26 S HN 0.927 nan 8.310 nan 0.000 0.536 27 E N -0.862 119.364 120.200 0.043 0.000 2.392 27 E HA 0.360 4.743 4.350 0.055 0.000 0.281 27 E C -1.141 175.488 176.600 0.049 0.000 1.088 27 E CA -0.893 55.530 56.400 0.037 0.000 0.850 27 E CB 0.313 30.032 29.700 0.031 0.000 1.267 27 E HN -0.082 nan 8.360 nan 0.000 0.438 28 S N 0.127 115.851 115.700 0.040 0.000 2.573 28 S HA 0.058 4.561 4.470 0.055 0.000 0.297 28 S C 0.288 174.923 174.600 0.057 0.000 1.280 28 S CA 0.156 58.386 58.200 0.051 0.000 1.061 28 S CB 0.338 63.556 63.200 0.031 0.000 0.812 28 S HN 0.432 nan 8.310 nan 0.000 0.500 29 V N 4.335 124.303 119.914 0.089 0.000 3.252 29 V HA 0.199 4.352 4.120 0.055 0.000 0.320 29 V C 0.863 176.958 176.094 0.003 0.000 1.459 29 V CA 0.550 62.860 62.300 0.017 0.000 1.095 29 V CB -0.814 30.986 31.823 -0.039 0.000 0.997 29 V HN 1.137 nan 8.190 nan 0.000 0.469 30 S N 1.483 117.225 115.700 0.071 0.000 4.151 30 S HA -0.339 4.163 4.470 0.055 0.000 0.603 30 S C 1.228 175.902 174.600 0.122 0.000 1.878 30 S CA 2.053 60.289 58.200 0.061 0.000 4.246 30 S CB -1.383 61.819 63.200 0.004 0.000 0.211 30 S HN 0.591 nan 8.310 nan 0.000 0.469 31 S N 1.491 117.204 115.700 0.023 0.000 2.701 31 S HA 0.294 4.796 4.470 0.055 0.000 0.242 31 S C -1.005 173.487 174.600 -0.180 0.000 1.025 31 S CA -0.088 58.130 58.200 0.031 0.000 1.016 31 S CB 0.439 63.674 63.200 0.058 0.000 0.977 31 S HN 0.600 nan 8.310 nan 0.000 0.546 32 D N 2.891 123.053 120.400 -0.396 0.000 2.608 32 D HA 0.169 4.842 4.640 0.055 0.000 0.224 32 D C -0.565 175.028 176.300 -1.178 0.000 1.123 32 D CA 0.223 53.597 54.000 -1.045 0.000 1.030 32 D CB 0.338 40.476 40.800 -1.103 0.000 1.093 32 D HN 0.197 nan 8.370 nan 0.000 0.497 33 L N 1.205 122.010 121.223 -0.697 0.000 2.436 33 L HA 0.675 5.047 4.340 0.055 0.000 0.268 33 L C -1.403 175.317 176.870 -0.250 0.000 0.974 33 L CA -0.528 53.928 54.840 -0.640 0.000 0.826 33 L CB 1.883 43.209 42.059 -1.222 0.000 1.291 33 L HN 0.130 nan 8.230 nan 0.000 0.406 34 A N 4.026 126.749 122.820 -0.162 0.000 2.423 34 A HA 0.839 5.192 4.320 0.055 0.000 0.304 34 A C -2.178 175.256 177.584 -0.249 0.000 1.104 34 A CA -0.511 51.475 52.037 -0.086 0.000 0.757 34 A CB 1.255 20.253 19.000 -0.004 0.000 1.313 34 A HN 0.725 nan 8.150 nan 0.000 0.423 35 W N -0.191 120.999 121.300 -0.182 0.000 2.736 35 W HA 0.691 5.381 4.660 0.050 0.000 0.335 35 W C -1.126 175.257 176.519 -0.227 0.000 1.059 35 W CA 0.017 57.349 57.345 -0.022 0.000 1.226 35 W CB 1.638 31.131 29.460 0.055 0.000 1.416 35 W HN 0.638 nan 8.180 nan 0.000 0.505 36 Y N 0.721 121.319 120.300 0.497 0.000 2.576 36 Y HA 0.423 5.006 4.550 0.055 0.000 0.346 36 Y C -0.201 175.866 175.900 0.279 0.000 1.018 36 Y CA -1.397 56.901 58.100 0.330 0.000 1.050 36 Y CB 2.248 40.886 38.460 0.297 0.000 1.280 36 Y HN 0.292 nan 8.280 nan 0.000 0.474 37 Q N 2.141 122.082 119.800 0.235 0.000 2.365 37 Q HA 0.467 4.840 4.340 0.055 0.000 0.269 37 Q C -1.700 174.273 176.000 -0.044 0.000 1.061 37 Q CA -0.880 54.843 55.803 -0.134 0.000 0.816 37 Q CB 2.391 31.001 28.738 -0.214 0.000 1.325 37 Q HN 0.808 nan 8.270 nan 0.000 0.446 38 Q N 3.077 122.810 119.800 -0.112 0.000 2.271 38 Q HA 0.364 4.737 4.340 0.055 0.000 0.268 38 Q C -1.514 174.466 176.000 -0.033 0.000 1.021 38 Q CA -0.812 54.990 55.803 -0.003 0.000 0.802 38 Q CB 1.547 30.356 28.738 0.118 0.000 1.282 38 Q HN 0.432 nan 8.270 nan 0.000 0.431 39 K N 3.936 124.330 120.400 -0.011 0.000 2.110 39 K HA 0.466 4.819 4.320 0.055 0.000 0.263 39 K C -2.481 174.131 176.600 0.020 0.000 0.975 39 K CA -1.999 54.291 56.287 0.006 0.000 0.895 39 K CB 1.312 33.819 32.500 0.012 0.000 1.060 39 K HN 0.552 nan 8.250 nan 0.000 0.448 40 P HA -0.057 nan 4.420 nan 0.000 0.263 40 P C 0.559 177.871 177.300 0.020 0.000 1.195 40 P CA 0.684 63.803 63.100 0.032 0.000 0.762 40 P CB 0.254 31.978 31.700 0.040 0.000 0.799 41 G N 2.090 110.899 108.800 0.014 0.000 2.162 41 G HA2 -0.227 3.766 3.960 0.055 0.000 0.260 41 G HA3 -0.227 3.766 3.960 0.055 0.000 0.260 41 G C -0.032 174.868 174.900 0.001 0.000 0.976 41 G CA -0.050 45.053 45.100 0.006 0.000 0.655 41 G HN 0.631 nan 8.290 nan 0.000 0.533 42 Q N -0.696 119.105 119.800 0.001 0.000 2.458 42 Q HA 0.756 5.129 4.340 0.055 0.000 0.282 42 Q C 0.208 176.201 176.000 -0.011 0.000 1.106 42 Q CA -0.440 55.361 55.803 -0.003 0.000 0.814 42 Q CB 1.988 30.728 28.738 0.003 0.000 1.425 42 Q HN 0.718 nan 8.270 nan 0.000 0.437 43 A N 1.436 124.248 122.820 -0.014 0.000 2.332 43 A HA 0.541 4.894 4.320 0.055 0.000 0.258 43 A C -2.275 175.302 177.584 -0.012 0.000 1.087 43 A CA -1.025 50.997 52.037 -0.025 0.000 0.802 43 A CB -0.333 18.655 19.000 -0.020 0.000 1.042 43 A HN 0.370 nan 8.150 nan 0.000 0.489 44 P HA 0.316 nan 4.420 nan 0.000 0.275 44 P C -0.510 176.843 177.300 0.089 0.000 1.228 44 P CA -0.179 62.934 63.100 0.023 0.000 0.786 44 P CB 0.521 32.181 31.700 -0.067 0.000 0.927 45 R N 3.080 123.664 120.500 0.140 0.000 2.562 45 R HA 0.436 4.808 4.340 0.055 0.000 0.298 45 R C -1.020 175.415 176.300 0.225 0.000 0.961 45 R CA -0.798 55.380 56.100 0.130 0.000 0.881 45 R CB 0.833 31.154 30.300 0.035 0.000 1.159 45 R HN 0.427 nan 8.270 nan 0.000 0.450 46 L N 7.047 128.387 121.223 0.196 0.000 2.319 46 L HA 0.159 4.532 4.340 0.055 0.000 0.280 46 L C -0.064 176.785 176.870 -0.036 0.000 1.099 46 L CA 0.276 55.142 54.840 0.044 0.000 0.828 46 L CB 0.965 43.060 42.059 0.060 0.000 1.150 46 L HN 0.926 nan 8.230 nan 0.000 0.442 47 L N 5.771 126.941 121.223 -0.088 0.000 2.356 47 L HA 0.270 4.643 4.340 0.055 0.000 0.193 47 L C 0.229 177.088 176.870 -0.019 0.000 1.087 47 L CA 0.260 55.049 54.840 -0.084 0.000 0.817 47 L CB 0.162 42.170 42.059 -0.084 0.000 1.035 47 L HN 0.450 nan 8.230 nan 0.000 0.482 48 I N -0.694 119.896 120.570 0.034 0.000 2.785 48 I HA 0.357 4.560 4.170 0.055 0.000 0.302 48 I C -1.146 175.032 176.117 0.102 0.000 1.069 48 I CA -0.723 60.615 61.300 0.063 0.000 1.045 48 I CB 1.960 40.071 38.000 0.184 0.000 1.236 48 I HN 0.060 nan 8.210 nan 0.000 0.429 49 Y N 0.051 120.370 120.300 0.031 0.000 2.571 49 Y HA 0.692 5.274 4.550 0.053 0.000 0.341 49 Y C 0.425 176.373 175.900 0.081 0.000 1.076 49 Y CA -1.040 57.080 58.100 0.034 0.000 1.029 49 Y CB 1.475 39.924 38.460 -0.018 0.000 1.308 49 Y HN 0.814 nan 8.280 nan 0.000 0.461 50 G N 0.818 109.806 108.800 0.314 0.000 2.160 50 G HA2 0.064 4.057 3.960 0.055 0.000 0.251 50 G HA3 0.064 4.057 3.960 0.055 0.000 0.251 50 G C 0.982 175.921 174.900 0.065 0.000 1.008 50 G CA 1.431 46.635 45.100 0.174 0.000 0.724 50 G HN 2.423 nan 8.290 nan 0.000 0.514 51 A N -2.480 120.375 122.820 0.058 0.000 3.275 51 A HA -0.128 4.224 4.320 0.055 0.000 0.241 51 A C 2.288 179.982 177.584 0.183 0.000 0.607 51 A CA 3.305 55.421 52.037 0.131 0.000 1.181 51 A CB -1.807 17.326 19.000 0.220 0.000 1.304 51 A HN 2.433 nan 8.150 nan 0.000 0.682 52 S N -2.921 112.821 115.700 0.071 0.000 2.744 52 S HA 0.388 4.891 4.470 0.055 0.000 0.265 52 S C 0.325 174.882 174.600 -0.072 0.000 1.065 52 S CA 0.906 59.125 58.200 0.031 0.000 1.191 52 S CB 0.106 63.328 63.200 0.036 0.000 1.150 52 S HN 0.859 nan 8.310 nan 0.000 0.646 53 T N 3.511 117.946 114.554 -0.199 0.000 2.761 53 T HA 0.363 4.746 4.350 0.055 0.000 0.296 53 T C -0.209 174.228 174.700 -0.438 0.000 0.934 53 T CA -0.233 61.634 62.100 -0.388 0.000 1.091 53 T CB 0.845 69.304 68.868 -0.681 0.000 0.896 53 T HN 0.330 nan 8.240 nan 0.000 0.515 54 R N 2.296 122.651 120.500 -0.241 0.000 2.308 54 R HA 0.571 4.944 4.340 0.055 0.000 0.305 54 R C 0.125 176.370 176.300 -0.093 0.000 1.053 54 R CA -0.527 55.497 56.100 -0.126 0.000 0.957 54 R CB 0.411 30.687 30.300 -0.040 0.000 1.022 54 R HN 0.740 nan 8.270 nan 0.000 0.461 55 A N 3.052 125.877 122.820 0.008 0.000 2.386 55 A HA 0.144 4.497 4.320 0.055 0.000 0.248 55 A C 0.175 177.804 177.584 0.074 0.000 1.082 55 A CA -0.137 51.987 52.037 0.145 0.000 0.789 55 A CB 0.701 19.807 19.000 0.178 0.000 1.025 55 A HN 0.811 nan 8.150 nan 0.000 0.490 56 T N 0.161 114.769 114.554 0.088 0.000 2.946 56 T HA 0.405 4.788 4.350 0.055 0.000 0.311 56 T C 1.446 176.166 174.700 0.034 0.000 1.063 56 T CA 1.484 63.616 62.100 0.053 0.000 1.139 56 T CB -0.048 68.851 68.868 0.052 0.000 0.994 56 T HN 2.422 nan 8.240 nan 0.000 0.547 57 G N 2.640 111.455 108.800 0.025 0.000 2.205 57 G HA2 -0.217 3.775 3.960 0.055 0.000 0.261 57 G HA3 -0.217 3.775 3.960 0.055 0.000 0.261 57 G C 0.160 175.064 174.900 0.006 0.000 0.980 57 G CA 0.110 45.220 45.100 0.017 0.000 0.632 57 G HN 1.072 nan 8.290 nan 0.000 0.533 58 V N 2.547 122.461 119.914 -0.001 0.000 2.406 58 V HA 0.421 4.574 4.120 0.055 0.000 0.272 58 V C -1.129 174.994 176.094 0.048 0.000 1.043 58 V CA -1.383 60.895 62.300 -0.037 0.000 0.915 58 V CB 1.224 33.001 31.823 -0.077 0.000 0.988 58 V HN 0.141 nan 8.190 nan 0.000 0.466 59 P HA -0.030 nan 4.420 nan 0.000 0.268 59 P C 0.633 178.066 177.300 0.221 0.000 1.189 59 P CA 0.317 63.544 63.100 0.212 0.000 0.771 59 P CB 0.588 32.500 31.700 0.353 0.000 0.822 60 A N 3.644 126.534 122.820 0.116 0.000 2.119 60 A HA -0.173 4.180 4.320 0.055 0.000 0.217 60 A C 1.846 179.448 177.584 0.029 0.000 1.153 60 A CA 1.077 53.152 52.037 0.063 0.000 0.692 60 A CB -0.755 18.261 19.000 0.026 0.000 0.799 60 A HN 0.670 nan 8.150 nan 0.000 0.458 61 R N -1.762 118.735 120.500 -0.005 0.000 2.280 61 R HA 0.071 4.443 4.340 0.055 0.000 0.207 61 R C -0.573 175.548 176.300 -0.297 0.000 1.043 61 R CA 0.254 56.246 56.100 -0.181 0.000 1.006 61 R CB -0.437 29.689 30.300 -0.289 0.000 0.885 61 R HN 0.357 nan 8.270 nan 0.000 0.467 62 F N 2.013 121.912 119.950 -0.085 0.000 2.404 62 F HA 0.311 4.869 4.527 0.052 0.000 0.345 62 F C 0.430 176.160 175.800 -0.116 0.000 1.110 62 F CA -0.275 57.655 58.000 -0.116 0.000 1.130 62 F CB 1.713 40.666 39.000 -0.077 0.000 1.129 62 F HN 0.061 nan 8.300 nan 0.000 0.500 63 S N 1.615 117.311 115.700 -0.006 0.000 2.537 63 S HA 0.874 5.377 4.470 0.055 0.000 0.271 63 S C -0.834 173.705 174.600 -0.101 0.000 1.148 63 S CA -0.778 57.397 58.200 -0.041 0.000 0.868 63 S CB 1.560 64.728 63.200 -0.054 0.000 1.115 63 S HN 0.942 nan 8.310 nan 0.000 0.461 64 G N 0.475 109.246 108.800 -0.049 0.000 2.498 64 G HA2 0.818 4.811 3.960 0.055 0.000 0.312 64 G HA3 0.818 4.811 3.960 0.055 0.000 0.312 64 G C -0.646 174.300 174.900 0.076 0.000 1.230 64 G CA -0.391 44.703 45.100 -0.010 0.000 0.968 64 G HN 1.774 nan 8.290 nan 0.000 0.481 65 S N -1.230 114.563 115.700 0.156 0.000 2.643 65 S HA 0.943 5.446 4.470 0.055 0.000 0.270 65 S C -0.074 174.666 174.600 0.233 0.000 1.166 65 S CA 0.235 58.521 58.200 0.144 0.000 0.815 65 S CB 1.548 64.782 63.200 0.058 0.000 1.139 65 S HN 2.707 nan 8.310 nan 0.000 0.472 66 G N -0.082 108.795 108.800 0.129 0.000 2.479 66 G HA2 0.464 4.457 3.960 0.055 0.000 0.686 66 G HA3 0.464 4.457 3.960 0.055 0.000 0.686 66 G C -0.524 174.355 174.900 -0.034 0.000 1.295 66 G CA 0.240 45.327 45.100 -0.022 0.000 0.922 66 G HN 2.576 nan 8.290 nan 0.000 0.582 67 S N -1.310 114.134 115.700 -0.426 0.000 2.622 67 S HA 0.892 5.395 4.470 0.055 0.000 0.275 67 S C 1.017 175.401 174.600 -0.359 0.000 1.112 67 S CA 0.769 58.875 58.200 -0.158 0.000 0.837 67 S CB 1.175 64.371 63.200 -0.007 0.000 1.082 67 S HN 3.253 nan 8.310 nan 0.000 0.456 68 G N 1.803 110.566 108.800 -0.061 0.000 3.031 68 G HA2 0.134 4.126 3.960 0.055 0.000 0.289 68 G HA3 0.134 4.126 3.960 0.055 0.000 0.289 68 G C 0.652 175.541 174.900 -0.018 0.000 1.393 68 G CA 1.074 46.144 45.100 -0.050 0.000 1.010 68 G HN 2.250 nan 8.290 nan 0.000 0.579 69 A N 0.262 122.967 122.820 -0.191 0.000 2.635 69 A HA 0.682 5.034 4.320 0.055 0.000 0.279 69 A C 0.231 177.692 177.584 -0.205 0.000 1.122 69 A CA 1.332 53.340 52.037 -0.048 0.000 0.965 69 A CB 0.473 19.474 19.000 0.000 0.000 1.221 69 A HN 0.605 nan 8.150 nan 0.000 0.566 70 E N -0.378 119.413 120.200 -0.681 0.000 2.241 70 E HA 0.634 5.017 4.350 0.055 0.000 0.263 70 E C -1.777 174.321 176.600 -0.838 0.000 0.882 70 E CA -0.356 55.757 56.400 -0.479 0.000 0.769 70 E CB 1.220 30.766 29.700 -0.256 0.000 1.185 70 E HN 0.273 nan 8.360 nan 0.000 0.415 71 F N 0.704 120.730 119.950 0.127 0.000 2.613 71 F HA 0.575 5.135 4.527 0.055 0.000 0.314 71 F C 0.113 176.129 175.800 0.359 0.000 1.075 71 F CA -0.839 57.300 58.000 0.232 0.000 0.945 71 F CB 2.425 41.574 39.000 0.249 0.000 1.310 71 F HN 0.171 nan 8.300 nan 0.000 0.467 72 T N 2.462 117.324 114.554 0.513 0.000 2.916 72 T HA 0.569 4.952 4.350 0.055 0.000 0.305 72 T C -2.207 172.432 174.700 -0.102 0.000 1.119 72 T CA -0.605 61.636 62.100 0.234 0.000 1.008 72 T CB 1.331 70.242 68.868 0.071 0.000 1.129 72 T HN 0.671 nan 8.240 nan 0.000 0.480 73 L N 4.375 125.220 121.223 -0.630 0.000 2.319 73 L HA 0.606 4.979 4.340 0.055 0.000 0.281 73 L C -0.752 175.794 176.870 -0.541 0.000 1.005 73 L CA -0.338 53.922 54.840 -0.967 0.000 0.828 73 L CB 1.504 42.427 42.059 -1.894 0.000 1.227 73 L HN 0.761 nan 8.230 nan 0.000 0.415 74 T N 6.414 120.749 114.554 -0.365 0.000 2.794 74 T HA 0.555 4.938 4.350 0.055 0.000 0.280 74 T C 0.105 174.602 174.700 -0.338 0.000 0.987 74 T CA -0.181 61.743 62.100 -0.294 0.000 0.993 74 T CB 1.287 70.037 68.868 -0.197 0.000 0.939 74 T HN 0.446 nan 8.240 nan 0.000 0.449 75 I N 3.251 123.582 120.570 -0.398 0.000 2.555 75 I HA 0.146 4.349 4.170 0.055 0.000 0.275 75 I C 1.625 177.510 176.117 -0.386 0.000 1.082 75 I CA -0.513 60.457 61.300 -0.549 0.000 1.167 75 I CB 1.184 38.773 38.000 -0.686 0.000 1.312 75 I HN 0.738 nan 8.210 nan 0.000 0.493 76 S N 2.407 117.923 115.700 -0.307 0.000 2.387 76 S HA -0.165 4.338 4.470 0.055 0.000 0.230 76 S C 1.066 175.554 174.600 -0.187 0.000 1.035 76 S CA 1.129 59.205 58.200 -0.207 0.000 1.014 76 S CB -0.055 63.048 63.200 -0.161 0.000 0.836 76 S HN 0.575 nan 8.310 nan 0.000 0.466 77 S N 1.535 117.101 115.700 -0.224 0.000 2.496 77 S HA 0.440 4.942 4.470 0.055 0.000 0.221 77 S C -0.578 173.907 174.600 -0.193 0.000 1.260 77 S CA -0.898 57.204 58.200 -0.163 0.000 1.181 77 S CB -0.061 63.071 63.200 -0.113 0.000 1.136 77 S HN 0.272 nan 8.310 nan 0.000 0.467 78 L N 4.504 125.604 121.223 -0.205 0.000 2.628 78 L HA 0.212 4.584 4.340 0.055 0.000 0.274 78 L C 0.632 177.441 176.870 -0.101 0.000 1.209 78 L CA 1.156 55.837 54.840 -0.265 0.000 0.930 78 L CB -0.242 41.622 42.059 -0.324 0.000 1.183 78 L HN 0.701 nan 8.230 nan 0.000 0.492 79 Q N 1.405 121.146 119.800 -0.098 0.000 2.297 79 Q HA 0.213 4.586 4.340 0.055 0.000 0.268 79 Q C 1.082 177.178 176.000 0.161 0.000 1.045 79 Q CA -0.372 55.458 55.803 0.045 0.000 0.861 79 Q CB 1.632 30.389 28.738 0.031 0.000 1.344 79 Q HN 0.625 nan 8.270 nan 0.000 0.452 80 S N 1.513 117.353 115.700 0.234 0.000 2.392 80 S HA -0.230 4.272 4.470 0.055 0.000 0.232 80 S C 1.153 175.932 174.600 0.299 0.000 1.041 80 S CA 2.351 60.737 58.200 0.309 0.000 1.026 80 S CB 0.066 63.354 63.200 0.147 0.000 0.845 80 S HN 0.640 nan 8.310 nan 0.000 0.465 81 E N -0.250 120.060 120.200 0.184 0.000 2.418 81 E HA -0.072 4.311 4.350 0.055 0.000 0.197 81 E C 0.648 177.352 176.600 0.174 0.000 1.026 81 E CA 0.936 57.430 56.400 0.157 0.000 0.862 81 E CB -0.255 29.520 29.700 0.123 0.000 0.799 81 E HN 0.553 nan 8.360 nan 0.000 0.518 82 D N 0.499 120.976 120.400 0.128 0.000 2.350 82 D HA 0.042 4.715 4.640 0.055 0.000 0.213 82 D C -0.377 175.937 176.300 0.024 0.000 1.031 82 D CA 0.185 54.252 54.000 0.111 0.000 0.861 82 D CB -0.095 40.649 40.800 -0.093 0.000 0.926 82 D HN 0.141 nan 8.370 nan 0.000 0.520 83 F N 1.328 121.384 119.950 0.176 0.000 2.434 83 F HA 0.480 5.037 4.527 0.050 0.000 0.358 83 F C 0.895 176.769 175.800 0.123 0.000 1.136 83 F CA -0.340 57.758 58.000 0.163 0.000 1.157 83 F CB 0.686 39.743 39.000 0.096 0.000 1.167 83 F HN -0.145 nan 8.300 nan 0.000 0.539 84 A N 1.835 124.802 122.820 0.245 0.000 2.809 84 A HA 0.770 5.123 4.320 0.055 0.000 0.310 84 A C -1.575 175.994 177.584 -0.024 0.000 1.138 84 A CA -0.734 51.333 52.037 0.050 0.000 0.610 84 A CB 0.474 19.413 19.000 -0.102 0.000 1.432 84 A HN 0.179 nan 8.150 nan 0.000 0.597 85 V N 0.262 120.074 119.914 -0.170 0.000 2.539 85 V HA 0.569 4.722 4.120 0.055 0.000 0.292 85 V C -1.211 174.623 176.094 -0.434 0.000 1.045 85 V CA -0.109 62.074 62.300 -0.194 0.000 0.945 85 V CB 0.944 32.663 31.823 -0.173 0.000 0.993 85 V HN 0.644 nan 8.190 nan 0.000 0.464 86 Y N 2.879 123.089 120.300 -0.150 0.000 2.409 86 Y HA 0.678 5.264 4.550 0.059 0.000 0.343 86 Y C -0.705 175.158 175.900 -0.062 0.000 0.973 86 Y CA -0.642 57.480 58.100 0.037 0.000 1.064 86 Y CB 1.893 40.452 38.460 0.165 0.000 1.207 86 Y HN 0.519 nan 8.280 nan 0.000 0.452 87 Y N 1.511 122.111 120.300 0.499 0.000 2.462 87 Y HA 0.590 5.167 4.550 0.044 0.000 0.346 87 Y C 0.085 176.253 175.900 0.446 0.000 0.976 87 Y CA -1.400 56.951 58.100 0.418 0.000 1.044 87 Y CB 1.504 40.150 38.460 0.310 0.000 1.230 87 Y HN 0.768 nan 8.280 nan 0.000 0.455 88 c N 1.233 120.012 118.600 0.299 0.000 2.401 88 c HA 0.865 5.468 4.570 0.055 0.000 0.356 88 c C -0.715 173.394 174.090 0.031 0.000 1.192 88 c CA -0.668 55.530 56.329 -0.219 0.000 2.028 88 c CB 1.554 43.508 42.510 -0.926 0.000 2.344 88 c HN 0.887 nan 8.230 nan 0.000 0.525 89 Q N 1.193 120.911 119.800 -0.136 0.000 2.327 89 Q HA 0.437 4.810 4.340 0.055 0.000 0.265 89 Q C -1.687 174.179 176.000 -0.222 0.000 0.993 89 Q CA -0.035 55.650 55.803 -0.198 0.000 0.885 89 Q CB 2.216 30.809 28.738 -0.241 0.000 1.379 89 Q HN 0.974 nan 8.270 nan 0.000 0.408 90 Q N 2.185 121.830 119.800 -0.259 0.000 2.235 90 Q HA 0.479 4.852 4.340 0.055 0.000 0.256 90 Q C -1.221 174.611 176.000 -0.281 0.000 0.951 90 Q CA -0.301 55.305 55.803 -0.329 0.000 0.890 90 Q CB 0.889 29.477 28.738 -0.250 0.000 1.279 90 Q HN 0.638 nan 8.270 nan 0.000 0.444 91 Y N 0.059 120.077 120.300 -0.471 0.000 2.810 91 Y HA 0.468 5.050 4.550 0.054 0.000 0.255 91 Y C -0.164 175.477 175.900 -0.432 0.000 0.979 91 Y CA -0.739 56.737 58.100 -1.040 0.000 1.106 91 Y CB -0.272 37.342 38.460 -1.409 0.000 1.209 91 Y HN 0.790 nan 8.280 nan 0.000 0.646 92 N N 1.475 120.039 118.700 -0.226 0.000 2.388 92 N HA -0.074 4.699 4.740 0.055 0.000 0.176 92 N C -0.366 175.242 175.510 0.163 0.000 1.062 92 N CA 0.320 53.328 53.050 -0.071 0.000 0.895 92 N CB 0.294 38.699 38.487 -0.136 0.000 1.018 92 N HN 0.601 nan 8.380 nan 0.000 0.456 93 N N 0.164 119.017 118.700 0.254 0.000 2.513 93 N HA -0.042 4.730 4.740 0.055 0.000 0.274 93 N C -0.929 174.829 175.510 0.412 0.000 1.189 93 N CA -0.125 53.084 53.050 0.266 0.000 0.975 93 N CB 0.300 38.882 38.487 0.159 0.000 1.157 93 N HN 0.171 nan 8.380 nan 0.000 0.465 94 W N 2.458 123.808 121.300 0.083 0.000 1.982 94 W HA 0.255 4.947 4.660 0.054 0.000 0.299 94 W C -0.930 175.600 176.519 0.018 0.000 1.011 94 W CA -0.372 57.003 57.345 0.050 0.000 1.324 94 W CB 0.038 29.538 29.460 0.066 0.000 1.372 94 W HN 0.611 nan 8.180 nan 0.000 0.323 95 R N 3.168 123.433 120.500 -0.392 0.000 2.218 95 R HA -0.121 4.252 4.340 0.055 0.000 0.285 95 R C -1.348 174.968 176.300 0.026 0.000 1.000 95 R CA -0.176 55.812 56.100 -0.187 0.000 0.557 95 R CB -2.414 27.827 30.300 -0.099 0.000 1.688 95 R HN 0.267 nan 8.270 nan 0.000 0.351 96 Y N 1.010 121.283 120.300 -0.044 0.000 2.497 96 Y HA 0.384 4.966 4.550 0.053 0.000 0.334 96 Y C 1.723 177.543 175.900 -0.133 0.000 1.199 96 Y CA -0.185 57.870 58.100 -0.076 0.000 1.425 96 Y CB 0.592 39.010 38.460 -0.070 0.000 1.291 96 Y HN 0.340 nan 8.280 nan 0.000 0.562 97 T N 0.070 114.610 114.554 -0.023 0.000 2.903 97 T HA 0.757 5.139 4.350 0.055 0.000 0.299 97 T C -0.947 173.635 174.700 -0.198 0.000 1.093 97 T CA -0.910 61.155 62.100 -0.059 0.000 1.002 97 T CB 1.360 70.243 68.868 0.025 0.000 1.127 97 T HN 0.189 nan 8.240 nan 0.000 0.488 98 F N 0.352 120.317 119.950 0.025 0.000 2.450 98 F HA 0.721 5.286 4.527 0.064 0.000 0.328 98 F C 1.328 177.170 175.800 0.070 0.000 1.068 98 F CA -0.432 57.585 58.000 0.029 0.000 1.007 98 F CB 1.343 40.318 39.000 -0.041 0.000 1.251 98 F HN 0.995 nan 8.300 nan 0.000 0.492 99 G N -0.115 108.892 108.800 0.345 0.000 2.562 99 G HA2 0.277 4.269 3.960 0.055 0.000 0.275 99 G HA3 0.277 4.269 3.960 0.055 0.000 0.275 99 G C -0.022 175.090 174.900 0.353 0.000 1.196 99 G CA -0.315 44.941 45.100 0.259 0.000 0.908 99 G HN 0.569 nan 8.290 nan 0.000 0.524 100 Q N -0.511 119.445 119.800 0.261 0.000 2.444 100 Q HA 0.342 4.715 4.340 0.055 0.000 0.206 100 Q C 1.041 177.214 176.000 0.289 0.000 0.948 100 Q CA 0.929 56.893 55.803 0.268 0.000 0.946 100 Q CB -0.497 28.342 28.738 0.167 0.000 1.027 100 Q HN 1.429 nan 8.270 nan 0.000 0.513 101 G N -1.049 107.877 108.800 0.209 0.000 2.690 101 G HA2 -0.139 3.854 3.960 0.055 0.000 0.686 101 G HA3 -0.139 3.854 3.960 0.055 0.000 0.686 101 G C -0.779 174.106 174.900 -0.024 0.000 1.277 101 G CA -0.395 44.617 45.100 -0.147 0.000 0.799 101 G HN 0.119 nan 8.290 nan 0.000 0.613 102 T N 0.927 115.462 114.554 -0.031 0.000 2.965 102 T HA 0.511 4.894 4.350 0.055 0.000 0.306 102 T C 0.295 175.058 174.700 0.104 0.000 0.991 102 T CA -0.615 61.534 62.100 0.082 0.000 1.001 102 T CB 1.286 70.245 68.868 0.152 0.000 0.984 102 T HN 0.755 nan 8.240 nan 0.000 0.446 103 R N 3.222 123.780 120.500 0.096 0.000 2.267 103 R HA 0.453 4.826 4.340 0.055 0.000 0.319 103 R C -0.787 175.631 176.300 0.196 0.000 1.067 103 R CA -0.698 55.482 56.100 0.133 0.000 0.936 103 R CB 0.234 30.600 30.300 0.111 0.000 1.006 103 R HN 0.336 nan 8.270 nan 0.000 0.452 104 L N 4.755 126.142 121.223 0.274 0.000 2.262 104 L HA 0.333 4.705 4.340 0.055 0.000 0.288 104 L C -0.538 176.601 176.870 0.449 0.000 1.035 104 L CA 0.159 55.184 54.840 0.307 0.000 0.820 104 L CB 1.132 43.358 42.059 0.279 0.000 1.204 104 L HN 0.712 nan 8.230 nan 0.000 0.424 105 E N 5.115 125.567 120.200 0.421 0.000 2.244 105 E HA 0.376 4.759 4.350 0.055 0.000 0.266 105 E C -0.910 175.835 176.600 0.242 0.000 0.914 105 E CA -0.854 55.764 56.400 0.363 0.000 0.794 105 E CB 1.630 31.521 29.700 0.318 0.000 1.210 105 E HN 0.617 nan 8.360 nan 0.000 0.414 106 I N 3.010 123.417 120.570 -0.271 0.000 2.556 106 I HA 0.078 4.281 4.170 0.055 0.000 0.284 106 I C 0.689 176.693 176.117 -0.188 0.000 1.114 106 I CA 0.094 61.057 61.300 -0.561 0.000 1.418 106 I CB 0.500 37.975 38.000 -0.874 0.000 1.394 106 I HN 0.318 nan 8.210 nan 0.000 0.552 107 K N 7.904 128.241 120.400 -0.104 0.000 2.227 107 K HA 0.484 4.836 4.320 0.055 0.000 0.280 107 K C -0.449 175.975 176.600 -0.293 0.000 1.041 107 K CA -0.546 55.694 56.287 -0.079 0.000 0.905 107 K CB 0.945 33.481 32.500 0.060 0.000 1.068 107 K HN 0.732 nan 8.250 nan 0.000 0.470 108 R N 0.408 120.552 120.500 -0.594 0.000 2.947 108 R HA 0.401 4.774 4.340 0.055 0.000 0.253 108 R C -0.813 175.305 176.300 -0.305 0.000 1.208 108 R CA -0.962 54.851 56.100 -0.478 0.000 1.012 108 R CB 0.352 30.293 30.300 -0.598 0.000 1.267 108 R HN 0.540 nan 8.270 nan 0.000 0.473 109 T N -1.092 113.376 114.554 -0.144 0.000 2.882 109 T HA 0.318 4.700 4.350 0.055 0.000 0.287 109 T C 0.516 175.293 174.700 0.129 0.000 1.014 109 T CA -0.844 61.264 62.100 0.013 0.000 1.049 109 T CB 1.088 69.965 68.868 0.014 0.000 1.001 109 T HN 0.304 nan 8.240 nan 0.000 0.525 110 V N 1.800 121.841 119.914 0.211 0.000 2.617 110 V HA 0.418 4.570 4.120 0.055 0.000 0.304 110 V C 0.735 176.978 176.094 0.250 0.000 1.040 110 V CA 0.149 62.629 62.300 0.299 0.000 1.149 110 V CB -0.272 31.677 31.823 0.210 0.000 0.914 110 V HN 1.214 nan 8.190 nan 0.000 0.487 111 A N 5.007 128.022 122.820 0.325 0.000 2.335 111 A HA 0.833 5.186 4.320 0.055 0.000 0.304 111 A C 0.059 177.777 177.584 0.224 0.000 1.118 111 A CA -0.215 51.955 52.037 0.221 0.000 0.757 111 A CB 1.218 20.323 19.000 0.174 0.000 1.188 111 A HN 1.259 nan 8.150 nan 0.000 0.460 112 A N 4.218 127.133 122.820 0.158 0.000 2.386 112 A HA 0.733 5.086 4.320 0.055 0.000 0.248 112 A C -2.264 175.336 177.584 0.027 0.000 1.082 112 A CA -1.141 50.951 52.037 0.092 0.000 0.789 112 A CB -0.141 18.909 19.000 0.084 0.000 1.025 112 A HN 0.616 nan 8.150 nan 0.000 0.490 113 P HA 0.354 nan 4.420 nan 0.000 0.285 113 P C -0.762 176.518 177.300 -0.035 0.000 1.269 113 P CA -0.453 62.647 63.100 0.001 0.000 0.844 113 P CB 1.554 33.156 31.700 -0.162 0.000 1.094 114 S N 0.287 116.000 115.700 0.021 0.000 2.480 114 S HA 0.388 4.890 4.470 0.055 0.000 0.286 114 S C 0.127 174.617 174.600 -0.183 0.000 1.180 114 S CA -0.551 57.588 58.200 -0.101 0.000 1.075 114 S CB 0.649 63.871 63.200 0.037 0.000 0.996 114 S HN 0.199 nan 8.310 nan 0.000 0.487 115 V N 3.998 123.665 119.914 -0.412 0.000 2.547 115 V HA 0.640 4.792 4.120 0.055 0.000 0.299 115 V C -0.925 174.785 176.094 -0.640 0.000 1.040 115 V CA -0.543 61.559 62.300 -0.330 0.000 0.913 115 V CB 0.897 32.570 31.823 -0.250 0.000 0.992 115 V HN 0.788 nan 8.190 nan 0.000 0.449 116 F N 3.603 123.503 119.950 -0.084 0.000 2.591 116 F HA 0.648 5.207 4.527 0.052 0.000 0.309 116 F C -0.346 175.299 175.800 -0.258 0.000 1.098 116 F CA -0.504 57.368 58.000 -0.212 0.000 0.937 116 F CB 1.948 40.789 39.000 -0.264 0.000 1.250 116 F HN 0.309 nan 8.300 nan 0.000 0.447 117 I N 2.497 122.965 120.570 -0.170 0.000 2.569 117 I HA 0.586 4.788 4.170 0.055 0.000 0.296 117 I C -1.737 174.220 176.117 -0.266 0.000 1.028 117 I CA -0.733 60.552 61.300 -0.024 0.000 1.082 117 I CB 1.473 39.585 38.000 0.187 0.000 1.264 117 I HN 0.459 nan 8.210 nan 0.000 0.429 118 F N 7.960 128.030 119.950 0.200 0.000 2.477 118 F HA 0.531 5.091 4.527 0.055 0.000 0.335 118 F C -2.174 173.586 175.800 -0.067 0.000 1.130 118 F CA -2.065 55.956 58.000 0.036 0.000 0.948 118 F CB 1.459 40.479 39.000 0.033 0.000 1.154 118 F HN 0.241 nan 8.300 nan 0.000 0.439 119 P HA 0.216 nan 4.420 nan 0.000 0.276 119 P C -2.667 174.499 177.300 -0.224 0.000 1.252 119 P CA -1.602 61.178 63.100 -0.532 0.000 0.802 119 P CB 0.406 31.386 31.700 -1.201 0.000 1.035 120 P HA 0.019 nan 4.420 nan 0.000 0.271 120 P C 0.127 177.334 177.300 -0.154 0.000 1.218 120 P CA 0.151 63.106 63.100 -0.241 0.000 0.780 120 P CB 0.315 31.756 31.700 -0.431 0.000 0.901 121 S N 0.856 116.492 115.700 -0.108 0.000 2.603 121 S HA 0.116 4.619 4.470 0.055 0.000 0.268 121 S C 0.890 175.460 174.600 -0.050 0.000 1.317 121 S CA -0.494 57.666 58.200 -0.067 0.000 1.012 121 S CB 0.466 63.631 63.200 -0.058 0.000 0.926 121 S HN 0.379 nan 8.310 nan 0.000 0.539 122 D N 0.818 121.203 120.400 -0.024 0.000 2.144 122 D HA -0.134 4.539 4.640 0.055 0.000 0.199 122 D C 1.667 177.960 176.300 -0.011 0.000 0.984 122 D CA 1.308 55.306 54.000 -0.004 0.000 0.834 122 D CB -0.277 40.526 40.800 0.004 0.000 0.955 122 D HN 0.867 nan 8.370 nan 0.000 0.465 123 E N 0.734 120.922 120.200 -0.020 0.000 2.085 123 E HA -0.237 4.145 4.350 0.055 0.000 0.194 123 E C 2.045 178.629 176.600 -0.027 0.000 0.994 123 E CA 0.995 57.383 56.400 -0.021 0.000 0.801 123 E CB 0.073 29.757 29.700 -0.026 0.000 0.743 123 E HN 0.260 nan 8.360 nan 0.000 0.453 124 Q N -0.277 119.498 119.800 -0.041 0.000 2.123 124 Q HA -0.140 4.233 4.340 0.055 0.000 0.199 124 Q C 2.162 178.137 176.000 -0.041 0.000 0.966 124 Q CA 0.572 56.345 55.803 -0.050 0.000 0.845 124 Q CB 0.118 28.810 28.738 -0.077 0.000 0.907 124 Q HN 0.253 nan 8.270 nan 0.000 0.439 125 L N 1.410 122.613 121.223 -0.034 0.000 2.012 125 L HA -0.196 4.177 4.340 0.055 0.000 0.210 125 L C 2.145 179.020 176.870 0.009 0.000 1.073 125 L CA 1.848 56.687 54.840 -0.001 0.000 0.748 125 L CB -0.954 41.127 42.059 0.037 0.000 0.891 125 L HN 0.210 nan 8.230 nan 0.000 0.431 126 K N -0.837 119.565 120.400 0.004 0.000 2.152 126 K HA -0.140 4.213 4.320 0.055 0.000 0.206 126 K C 2.082 178.682 176.600 0.001 0.000 1.048 126 K CA 1.503 57.792 56.287 0.005 0.000 0.933 126 K CB -0.145 32.355 32.500 0.001 0.000 0.721 126 K HN 0.246 nan 8.250 nan 0.000 0.447 127 S N -0.700 114.995 115.700 -0.007 0.000 2.402 127 S HA -0.031 4.472 4.470 0.055 0.000 0.229 127 S C 1.488 176.085 174.600 -0.005 0.000 1.021 127 S CA 1.127 59.321 58.200 -0.010 0.000 0.974 127 S CB 0.197 63.386 63.200 -0.019 0.000 0.800 127 S HN 0.636 nan 8.310 nan 0.000 0.484 128 G N 0.942 109.741 108.800 -0.002 0.000 2.192 128 G HA2 -0.169 3.824 3.960 0.055 0.000 0.193 128 G HA3 -0.169 3.824 3.960 0.055 0.000 0.193 128 G C 0.205 175.107 174.900 0.003 0.000 0.999 128 G CA 0.048 45.152 45.100 0.007 0.000 0.659 128 G HN 0.785 nan 8.290 nan 0.000 0.503 129 T N -2.005 112.539 114.554 -0.017 0.000 2.926 129 T HA 0.933 5.315 4.350 0.055 0.000 0.289 129 T C -0.368 174.285 174.700 -0.078 0.000 1.054 129 T CA 0.086 62.165 62.100 -0.035 0.000 1.015 129 T CB 2.525 71.368 68.868 -0.042 0.000 1.167 129 T HN 1.841 nan 8.240 nan 0.000 0.526 130 A N 1.040 123.787 122.820 -0.122 0.000 2.408 130 A HA 0.718 5.071 4.320 0.055 0.000 0.295 130 A C -0.531 176.892 177.584 -0.267 0.000 1.040 130 A CA -0.792 51.081 52.037 -0.274 0.000 0.707 130 A CB 1.452 20.203 19.000 -0.416 0.000 1.235 130 A HN 0.801 nan 8.150 nan 0.000 0.418 131 S N 0.847 116.388 115.700 -0.265 0.000 2.561 131 S HA 0.618 5.120 4.470 0.055 0.000 0.303 131 S C -0.576 173.916 174.600 -0.179 0.000 1.110 131 S CA -0.527 57.557 58.200 -0.194 0.000 1.034 131 S CB 1.626 64.756 63.200 -0.115 0.000 1.010 131 S HN 0.703 nan 8.310 nan 0.000 0.482 132 V N 3.609 123.429 119.914 -0.156 0.000 2.417 132 V HA 0.504 4.657 4.120 0.055 0.000 0.291 132 V C -0.299 175.919 176.094 0.206 0.000 1.024 132 V CA -0.644 61.678 62.300 0.037 0.000 0.861 132 V CB 1.510 33.364 31.823 0.052 0.000 0.985 132 V HN 0.678 nan 8.190 nan 0.000 0.436 133 V N 3.926 124.071 119.914 0.386 0.000 2.513 133 V HA 0.443 4.596 4.120 0.055 0.000 0.299 133 V C -0.152 176.312 176.094 0.616 0.000 1.035 133 V CA -0.480 62.100 62.300 0.467 0.000 0.889 133 V CB 1.834 33.846 31.823 0.316 0.000 0.988 133 V HN 1.011 nan 8.190 nan 0.000 0.440 134 c N 6.837 125.764 118.600 0.545 0.000 2.379 134 c HA 0.695 5.298 4.570 0.055 0.000 0.323 134 c C -0.604 173.649 174.090 0.271 0.000 1.262 134 c CA -0.561 55.939 56.329 0.284 0.000 1.581 134 c CB 0.208 42.679 42.510 -0.065 0.000 2.221 134 c HN 0.929 nan 8.230 nan 0.000 0.497 135 L N 6.063 127.459 121.223 0.288 0.000 2.346 135 L HA 0.689 5.062 4.340 0.055 0.000 0.276 135 L C -1.551 175.460 176.870 0.236 0.000 1.006 135 L CA -0.628 54.399 54.840 0.312 0.000 0.817 135 L CB 1.733 44.073 42.059 0.467 0.000 1.272 135 L HN 0.622 nan 8.230 nan 0.000 0.421 136 L N 4.635 125.976 121.223 0.196 0.000 2.324 136 L HA 0.390 4.763 4.340 0.055 0.000 0.274 136 L C -0.269 176.800 176.870 0.332 0.000 1.012 136 L CA -0.117 54.796 54.840 0.122 0.000 0.859 136 L CB 1.098 43.077 42.059 -0.134 0.000 1.224 136 L HN 0.515 nan 8.230 nan 0.000 0.429 137 N N 2.222 121.120 118.700 0.329 0.000 2.455 137 N HA 0.271 5.043 4.740 0.055 0.000 0.280 137 N C -0.434 175.255 175.510 0.299 0.000 1.055 137 N CA -0.240 53.001 53.050 0.319 0.000 0.961 137 N CB 0.463 39.158 38.487 0.346 0.000 1.121 137 N HN 0.438 nan 8.380 nan 0.000 0.476 138 N N 1.783 120.608 118.700 0.208 0.000 2.620 138 N HA -0.231 4.541 4.740 0.055 0.000 0.293 138 N C -1.563 174.027 175.510 0.132 0.000 1.178 138 N CA 1.151 54.252 53.050 0.086 0.000 0.750 138 N CB -1.189 37.337 38.487 0.066 0.000 0.949 138 N HN 0.463 nan 8.380 nan 0.000 0.555 139 F N -0.934 119.045 119.950 0.048 0.000 2.611 139 F HA 0.854 5.411 4.527 0.051 0.000 0.324 139 F C -0.622 175.284 175.800 0.176 0.000 1.061 139 F CA -1.510 56.468 58.000 -0.037 0.000 0.954 139 F CB 1.500 40.276 39.000 -0.373 0.000 1.301 139 F HN 0.098 nan 8.300 nan 0.000 0.482 140 Y N 2.093 122.534 120.300 0.234 0.000 2.480 140 Y HA 0.542 5.123 4.550 0.051 0.000 0.329 140 Y C -2.972 173.212 175.900 0.473 0.000 1.127 140 Y CA -2.249 56.031 58.100 0.301 0.000 1.037 140 Y CB 2.518 41.068 38.460 0.150 0.000 1.320 140 Y HN 0.549 nan 8.280 nan 0.000 0.446 141 P HA 0.152 nan 4.420 nan 0.000 0.277 141 P C 0.128 177.308 177.300 -0.200 0.000 1.276 141 P CA -0.021 62.514 63.100 -0.941 0.000 0.788 141 P CB 1.112 32.396 31.700 -0.692 0.000 1.114 142 R N -0.268 119.958 120.500 -0.457 0.000 2.127 142 R HA -0.128 4.244 4.340 0.055 0.000 0.238 142 R C 0.179 176.498 176.300 0.032 0.000 1.134 142 R CA 1.197 57.015 56.100 -0.471 0.000 0.975 142 R CB -0.396 29.347 30.300 -0.927 0.000 0.865 142 R HN 0.474 nan 8.270 nan 0.000 0.447 143 E N 0.286 120.473 120.200 -0.022 0.000 2.415 143 E HA 0.177 4.559 4.350 0.055 0.000 0.260 143 E C -0.902 175.762 176.600 0.107 0.000 1.016 143 E CA 0.571 56.978 56.400 0.012 0.000 0.924 143 E CB 1.299 30.963 29.700 -0.061 0.000 0.961 143 E HN 0.393 nan 8.360 nan 0.000 0.459 144 A N 3.528 126.385 122.820 0.062 0.000 2.594 144 A HA 0.721 5.074 4.320 0.055 0.000 0.291 144 A C -1.160 176.392 177.584 -0.055 0.000 1.105 144 A CA -0.874 51.153 52.037 -0.016 0.000 0.694 144 A CB 1.678 20.522 19.000 -0.261 0.000 1.291 144 A HN 0.418 nan 8.150 nan 0.000 0.410 145 K N 0.953 121.303 120.400 -0.084 0.000 2.507 145 K HA 0.639 4.992 4.320 0.055 0.000 0.251 145 K C -1.987 174.551 176.600 -0.103 0.000 0.943 145 K CA -0.417 55.828 56.287 -0.070 0.000 0.794 145 K CB 2.008 34.474 32.500 -0.056 0.000 1.188 145 K HN 0.486 nan 8.250 nan 0.000 0.428 146 V N 3.873 123.732 119.914 -0.092 0.000 2.409 146 V HA 0.296 4.448 4.120 0.055 0.000 0.291 146 V C -0.685 175.327 176.094 -0.137 0.000 1.020 146 V CA -0.741 61.465 62.300 -0.157 0.000 0.848 146 V CB 1.373 33.104 31.823 -0.153 0.000 0.990 146 V HN 0.768 nan 8.190 nan 0.000 0.430 147 Q N 3.258 122.944 119.800 -0.191 0.000 2.322 147 Q HA 0.478 4.851 4.340 0.055 0.000 0.265 147 Q C -1.568 174.332 176.000 -0.167 0.000 0.985 147 Q CA -0.201 55.539 55.803 -0.104 0.000 0.849 147 Q CB 1.541 30.235 28.738 -0.075 0.000 1.274 147 Q HN 0.694 nan 8.270 nan 0.000 0.449 148 W N 3.251 124.545 121.300 -0.010 0.000 2.469 148 W HA 0.510 5.198 4.660 0.047 0.000 0.320 148 W C -0.254 176.240 176.519 -0.041 0.000 1.086 148 W CA -0.518 56.822 57.345 -0.008 0.000 1.211 148 W CB 1.376 30.845 29.460 0.015 0.000 1.298 148 W HN 0.296 nan 8.180 nan 0.000 0.525 149 K N 2.567 123.100 120.400 0.222 0.000 2.471 149 K HA 0.531 4.884 4.320 0.055 0.000 0.252 149 K C -1.440 175.142 176.600 -0.030 0.000 0.938 149 K CA -0.926 55.392 56.287 0.052 0.000 0.796 149 K CB 2.353 34.845 32.500 -0.013 0.000 1.161 149 K HN 0.130 nan 8.250 nan 0.000 0.425 150 V N 3.539 123.361 119.914 -0.154 0.000 2.326 150 V HA 0.131 4.284 4.120 0.055 0.000 0.281 150 V C -0.294 175.603 176.094 -0.329 0.000 1.015 150 V CA -0.575 61.483 62.300 -0.403 0.000 0.823 150 V CB 1.076 32.575 31.823 -0.540 0.000 1.009 150 V HN 0.885 nan 8.190 nan 0.000 0.436 151 D N 3.961 124.186 120.400 -0.292 0.000 2.746 151 D HA -0.238 4.434 4.640 0.055 0.000 0.236 151 D C 0.949 177.188 176.300 -0.102 0.000 1.129 151 D CA 1.303 55.212 54.000 -0.151 0.000 0.691 151 D CB -1.095 39.670 40.800 -0.059 0.000 1.077 151 D HN 1.037 nan 8.370 nan 0.000 0.432 152 N N -2.254 116.384 118.700 -0.104 0.000 2.828 152 N HA -0.288 4.485 4.740 0.055 0.000 0.248 152 N C -0.193 175.282 175.510 -0.059 0.000 1.044 152 N CA 0.769 53.778 53.050 -0.069 0.000 0.851 152 N CB -0.495 37.961 38.487 -0.052 0.000 1.136 152 N HN 0.444 nan 8.380 nan 0.000 0.572 153 A N 1.191 123.966 122.820 -0.075 0.000 2.260 153 A HA 0.511 4.864 4.320 0.055 0.000 0.314 153 A C 0.365 177.922 177.584 -0.044 0.000 1.257 153 A CA -0.489 51.513 52.037 -0.059 0.000 0.871 153 A CB 0.635 19.590 19.000 -0.075 0.000 1.166 153 A HN 0.232 nan 8.150 nan 0.000 0.522 154 L N 2.671 123.882 121.223 -0.021 0.000 2.525 154 L HA 0.055 4.428 4.340 0.055 0.000 0.278 154 L C 0.597 177.474 176.870 0.012 0.000 1.218 154 L CA 0.837 55.680 54.840 0.004 0.000 0.878 154 L CB -0.168 41.893 42.059 0.003 0.000 1.127 154 L HN 0.714 nan 8.230 nan 0.000 0.492 155 Q N 2.091 121.922 119.800 0.052 0.000 2.252 155 Q HA 0.700 5.073 4.340 0.055 0.000 0.256 155 Q C -0.302 175.737 176.000 0.065 0.000 1.020 155 Q CA -0.498 55.334 55.803 0.049 0.000 0.913 155 Q CB 2.373 31.156 28.738 0.076 0.000 1.286 155 Q HN 0.738 nan 8.270 nan 0.000 0.480 156 S N -2.795 112.931 115.700 0.044 0.000 2.608 156 S HA 0.490 4.993 4.470 0.055 0.000 0.285 156 S C 0.200 174.816 174.600 0.026 0.000 1.108 156 S CA 0.177 58.404 58.200 0.045 0.000 0.858 156 S CB 0.945 64.165 63.200 0.034 0.000 1.077 156 S HN 1.062 nan 8.310 nan 0.000 0.450 157 G N 2.247 111.065 108.800 0.030 0.000 2.162 157 G HA2 -0.277 3.716 3.960 0.055 0.000 0.260 157 G HA3 -0.277 3.716 3.960 0.055 0.000 0.260 157 G C 0.073 174.975 174.900 0.003 0.000 0.976 157 G CA 0.676 45.787 45.100 0.017 0.000 0.655 157 G HN 1.901 nan 8.290 nan 0.000 0.533 158 N N -0.418 118.275 118.700 -0.011 0.000 2.451 158 N HA 0.389 5.162 4.740 0.055 0.000 0.271 158 N C -0.099 175.360 175.510 -0.085 0.000 1.410 158 N CA 0.476 53.499 53.050 -0.044 0.000 0.884 158 N CB 0.235 38.687 38.487 -0.058 0.000 1.332 158 N HN 0.943 nan 8.380 nan 0.000 0.498 159 S N -0.789 114.891 115.700 -0.034 0.000 2.540 159 S HA 0.573 5.075 4.470 0.055 0.000 0.275 159 S C -1.080 173.552 174.600 0.053 0.000 1.123 159 S CA -0.728 57.459 58.200 -0.020 0.000 0.907 159 S CB 2.187 65.418 63.200 0.053 0.000 1.081 159 S HN 0.144 nan 8.310 nan 0.000 0.476 160 Q N 1.315 121.153 119.800 0.063 0.000 2.333 160 Q HA 0.503 4.876 4.340 0.055 0.000 0.267 160 Q C -0.902 175.164 176.000 0.110 0.000 1.012 160 Q CA -0.543 55.303 55.803 0.072 0.000 0.824 160 Q CB 2.354 31.119 28.738 0.044 0.000 1.290 160 Q HN 0.717 nan 8.270 nan 0.000 0.449 161 E N 0.746 121.011 120.200 0.107 0.000 2.222 161 E HA 0.593 4.976 4.350 0.055 0.000 0.267 161 E C -1.050 175.609 176.600 0.098 0.000 0.963 161 E CA -0.585 55.887 56.400 0.120 0.000 0.837 161 E CB 2.060 31.826 29.700 0.112 0.000 1.183 161 E HN 0.334 nan 8.360 nan 0.000 0.403 162 S N 1.107 116.871 115.700 0.107 0.000 2.575 162 S HA 0.454 4.956 4.470 0.055 0.000 0.278 162 S C -1.441 173.228 174.600 0.116 0.000 1.139 162 S CA -0.653 57.603 58.200 0.095 0.000 0.954 162 S CB 1.124 64.373 63.200 0.082 0.000 1.054 162 S HN 0.219 nan 8.310 nan 0.000 0.483 163 V N 4.012 123.993 119.914 0.110 0.000 2.628 163 V HA 0.611 4.764 4.120 0.055 0.000 0.306 163 V C 0.790 176.964 176.094 0.133 0.000 1.045 163 V CA -0.726 61.657 62.300 0.137 0.000 0.905 163 V CB 1.797 33.689 31.823 0.115 0.000 0.997 163 V HN 1.014 nan 8.190 nan 0.000 0.436 164 T N 0.810 115.456 114.554 0.153 0.000 2.788 164 T HA 0.422 4.805 4.350 0.055 0.000 0.280 164 T C -0.010 174.790 174.700 0.167 0.000 0.984 164 T CA -0.686 61.488 62.100 0.123 0.000 0.972 164 T CB 0.903 69.822 68.868 0.085 0.000 1.039 164 T HN 0.586 nan 8.240 nan 0.000 0.530 165 E N 0.509 120.767 120.200 0.097 0.000 2.371 165 E HA 0.111 4.494 4.350 0.055 0.000 0.257 165 E C 0.108 176.681 176.600 -0.044 0.000 1.134 165 E CA -0.391 56.062 56.400 0.089 0.000 0.919 165 E CB 0.556 30.282 29.700 0.043 0.000 1.025 165 E HN 0.710 nan 8.360 nan 0.000 0.438 166 Q N 1.387 121.083 119.800 -0.173 0.000 2.263 166 Q HA -0.079 4.294 4.340 0.055 0.000 0.289 166 Q C -0.589 175.201 176.000 -0.350 0.000 1.061 166 Q CA 0.144 55.568 55.803 -0.631 0.000 0.927 166 Q CB 0.388 28.800 28.738 -0.542 0.000 1.154 166 Q HN 0.311 nan 8.270 nan 0.000 0.378 167 D N 1.178 121.361 120.400 -0.362 0.000 2.493 167 D HA -0.064 4.609 4.640 0.055 0.000 0.240 167 D C 0.577 176.766 176.300 -0.186 0.000 1.142 167 D CA 0.513 54.389 54.000 -0.207 0.000 0.872 167 D CB 0.803 41.495 40.800 -0.179 0.000 1.173 167 D HN 0.546 nan 8.370 nan 0.000 0.467 168 S N 2.501 118.128 115.700 -0.121 0.000 2.593 168 S HA 0.056 4.559 4.470 0.055 0.000 0.217 168 S C 1.140 175.687 174.600 -0.089 0.000 0.966 168 S CA 0.151 58.292 58.200 -0.099 0.000 0.914 168 S CB 0.161 63.329 63.200 -0.053 0.000 0.776 168 S HN 0.478 nan 8.310 nan 0.000 0.523 169 K N 0.726 121.070 120.400 -0.093 0.000 2.399 169 K HA 0.103 4.455 4.320 0.055 0.000 0.196 169 K C 0.453 176.998 176.600 -0.090 0.000 1.117 169 K CA 0.937 57.178 56.287 -0.075 0.000 0.965 169 K CB 0.403 32.870 32.500 -0.054 0.000 0.983 169 K HN 0.477 nan 8.250 nan 0.000 0.531 170 D N -1.456 118.875 120.400 -0.115 0.000 2.539 170 D HA 0.051 4.724 4.640 0.055 0.000 0.232 170 D C -0.301 175.892 176.300 -0.177 0.000 1.256 170 D CA -0.063 53.865 54.000 -0.120 0.000 0.810 170 D CB 0.441 41.191 40.800 -0.082 0.000 1.090 170 D HN -0.141 nan 8.370 nan 0.000 0.519 171 S N -0.352 115.212 115.700 -0.227 0.000 3.473 171 S HA -0.193 4.310 4.470 0.055 0.000 0.339 171 S C 0.698 175.102 174.600 -0.327 0.000 1.148 171 S CA 1.224 59.232 58.200 -0.321 0.000 0.969 171 S CB -2.585 60.397 63.200 -0.364 0.000 0.936 171 S HN 0.872 nan 8.310 nan 0.000 0.530 172 T N -1.822 112.568 114.554 -0.273 0.000 2.880 172 T HA 0.764 5.147 4.350 0.055 0.000 0.279 172 T C -0.337 174.097 174.700 -0.443 0.000 0.990 172 T CA -0.603 61.373 62.100 -0.207 0.000 0.938 172 T CB 0.948 69.752 68.868 -0.106 0.000 1.206 172 T HN 0.185 nan 8.240 nan 0.000 0.573 173 Y N -1.178 118.869 120.300 -0.422 0.000 2.545 173 Y HA 0.635 5.203 4.550 0.031 0.000 0.348 173 Y C 0.071 175.613 175.900 -0.597 0.000 1.002 173 Y CA -0.911 56.877 58.100 -0.519 0.000 1.039 173 Y CB 2.814 40.866 38.460 -0.679 0.000 1.271 173 Y HN 0.742 nan 8.280 nan 0.000 0.467 174 S N 2.447 118.147 115.700 -0.000 0.000 2.536 174 S HA 0.722 5.225 4.470 0.055 0.000 0.287 174 S C -1.650 173.146 174.600 0.327 0.000 1.101 174 S CA -0.734 57.604 58.200 0.230 0.000 0.950 174 S CB 1.575 64.867 63.200 0.154 0.000 1.056 174 S HN 0.582 nan 8.310 nan 0.000 0.481 175 L N 2.530 124.014 121.223 0.435 0.000 2.409 175 L HA 0.848 5.221 4.340 0.055 0.000 0.262 175 L C -0.918 176.083 176.870 0.219 0.000 0.992 175 L CA -0.350 54.672 54.840 0.303 0.000 0.817 175 L CB 2.047 44.305 42.059 0.332 0.000 1.350 175 L HN 0.778 nan 8.230 nan 0.000 0.411 176 S N 1.698 117.506 115.700 0.180 0.000 2.526 176 S HA 0.684 5.187 4.470 0.055 0.000 0.293 176 S C -0.870 173.844 174.600 0.190 0.000 1.092 176 S CA -0.604 57.705 58.200 0.182 0.000 0.980 176 S CB 1.830 65.123 63.200 0.155 0.000 1.048 176 S HN 0.643 nan 8.310 nan 0.000 0.483 177 S N 1.595 117.447 115.700 0.252 0.000 2.519 177 S HA 0.694 5.197 4.470 0.055 0.000 0.309 177 S C -0.998 173.876 174.600 0.456 0.000 1.100 177 S CA -0.401 58.008 58.200 0.348 0.000 1.059 177 S CB 1.093 64.527 63.200 0.391 0.000 1.008 177 S HN 0.815 nan 8.310 nan 0.000 0.478 178 T N 5.115 119.841 114.554 0.286 0.000 2.786 178 T HA 0.424 4.806 4.350 0.055 0.000 0.283 178 T C -0.888 173.751 174.700 -0.102 0.000 0.992 178 T CA -0.393 61.785 62.100 0.131 0.000 0.954 178 T CB 1.036 69.941 68.868 0.062 0.000 0.934 178 T HN 0.527 nan 8.240 nan 0.000 0.440 179 L N 4.212 125.168 121.223 -0.445 0.000 2.257 179 L HA 0.506 4.878 4.340 0.055 0.000 0.290 179 L C -0.074 176.581 176.870 -0.357 0.000 1.044 179 L CA 0.279 54.700 54.840 -0.698 0.000 0.810 179 L CB 0.701 41.890 42.059 -1.449 0.000 1.193 179 L HN 0.577 nan 8.230 nan 0.000 0.425 180 T N 6.396 120.818 114.554 -0.221 0.000 2.794 180 T HA 0.722 5.105 4.350 0.055 0.000 0.280 180 T C -0.379 174.265 174.700 -0.093 0.000 0.987 180 T CA -0.333 61.685 62.100 -0.137 0.000 0.993 180 T CB 0.907 69.722 68.868 -0.087 0.000 0.939 180 T HN 0.446 nan 8.240 nan 0.000 0.449 181 L N 1.438 122.622 121.223 -0.065 0.000 2.491 181 L HA 0.602 4.975 4.340 0.055 0.000 0.254 181 L C 0.150 177.029 176.870 0.015 0.000 1.048 181 L CA -1.288 53.555 54.840 0.004 0.000 0.855 181 L CB 2.268 44.374 42.059 0.079 0.000 1.466 181 L HN 0.678 nan 8.230 nan 0.000 0.409 182 S N -0.855 114.876 115.700 0.051 0.000 2.610 182 S HA 0.212 4.715 4.470 0.055 0.000 0.273 182 S C 0.715 175.372 174.600 0.094 0.000 1.274 182 S CA -0.545 57.685 58.200 0.049 0.000 1.023 182 S CB 1.718 64.947 63.200 0.048 0.000 0.962 182 S HN 0.757 nan 8.310 nan 0.000 0.523 183 K N 1.446 121.894 120.400 0.081 0.000 2.074 183 K HA -0.211 4.142 4.320 0.055 0.000 0.209 183 K C 2.140 178.834 176.600 0.156 0.000 1.048 183 K CA 1.560 57.928 56.287 0.135 0.000 0.926 183 K CB -0.940 31.613 32.500 0.088 0.000 0.713 183 K HN 0.792 nan 8.250 nan 0.000 0.444 184 A N 1.901 124.782 122.820 0.100 0.000 1.859 184 A HA -0.245 4.108 4.320 0.055 0.000 0.217 184 A C 1.799 179.441 177.584 0.097 0.000 1.198 184 A CA 2.195 54.278 52.037 0.077 0.000 0.629 184 A CB -0.763 18.270 19.000 0.054 0.000 0.830 184 A HN 0.500 nan 8.150 nan 0.000 0.446 185 D N -2.138 118.343 120.400 0.135 0.000 2.178 185 D HA -0.123 4.550 4.640 0.055 0.000 0.202 185 D C 1.694 178.187 176.300 0.322 0.000 0.974 185 D CA 1.491 55.607 54.000 0.194 0.000 0.841 185 D CB -0.247 40.666 40.800 0.189 0.000 0.953 185 D HN 0.628 nan 8.370 nan 0.000 0.478 186 Y N 2.576 122.983 120.300 0.177 0.000 2.200 186 Y HA -0.149 4.435 4.550 0.057 0.000 0.290 186 Y C 2.094 178.135 175.900 0.234 0.000 1.137 186 Y CA 1.579 59.815 58.100 0.226 0.000 1.163 186 Y CB -0.161 38.330 38.460 0.052 0.000 0.988 186 Y HN 0.003 nan 8.280 nan 0.000 0.518 187 E N -0.721 119.458 120.200 -0.034 0.000 2.478 187 E HA -0.094 4.288 4.350 0.055 0.000 0.198 187 E C 1.301 177.828 176.600 -0.123 0.000 1.046 187 E CA 0.586 56.897 56.400 -0.148 0.000 0.870 187 E CB -0.159 29.523 29.700 -0.031 0.000 0.818 187 E HN 0.263 nan 8.360 nan 0.000 0.527 188 K N 0.635 120.961 120.400 -0.123 0.000 2.404 188 K HA 0.126 4.479 4.320 0.055 0.000 0.194 188 K C 0.010 176.264 176.600 -0.576 0.000 1.023 188 K CA 0.254 56.358 56.287 -0.304 0.000 1.094 188 K CB 0.281 32.578 32.500 -0.340 0.000 0.841 188 K HN 0.311 nan 8.250 nan 0.000 0.523 189 H N -0.415 118.642 119.070 -0.021 0.000 2.747 189 H HA 0.228 4.817 4.556 0.055 0.000 0.371 189 H C 0.621 175.924 175.328 -0.042 0.000 1.161 189 H CA -0.456 55.547 56.048 -0.075 0.000 1.167 189 H CB 2.779 32.437 29.762 -0.172 0.000 1.732 189 H HN -0.200 nan 8.280 nan 0.000 0.544 190 K N 1.157 121.563 120.400 0.010 0.000 2.216 190 K HA 0.120 4.473 4.320 0.055 0.000 0.207 190 K C 0.223 176.826 176.600 0.004 0.000 1.041 190 K CA 0.289 56.593 56.287 0.029 0.000 0.966 190 K CB 0.606 33.106 32.500 -0.001 0.000 0.955 190 K HN 0.201 nan 8.250 nan 0.000 0.468 191 V N 1.998 121.814 119.914 -0.163 0.000 2.407 191 V HA 0.329 4.482 4.120 0.055 0.000 0.278 191 V C -1.712 174.082 176.094 -0.500 0.000 1.037 191 V CA -0.630 61.538 62.300 -0.219 0.000 0.900 191 V CB 0.691 32.433 31.823 -0.134 0.000 0.983 191 V HN 0.195 nan 8.190 nan 0.000 0.459 192 Y N 5.288 125.339 120.300 -0.415 0.000 2.328 192 Y HA 0.808 5.390 4.550 0.054 0.000 0.336 192 Y C 0.354 176.113 175.900 -0.236 0.000 0.960 192 Y CA -0.061 57.841 58.100 -0.331 0.000 1.134 192 Y CB 2.046 40.158 38.460 -0.579 0.000 1.166 192 Y HN 0.921 nan 8.280 nan 0.000 0.464 193 A N 1.770 124.641 122.820 0.086 0.000 2.539 193 A HA 0.810 5.163 4.320 0.055 0.000 0.296 193 A C -1.267 176.267 177.584 -0.083 0.000 1.073 193 A CA -0.800 51.241 52.037 0.007 0.000 0.700 193 A CB 0.755 19.721 19.000 -0.057 0.000 1.296 193 A HN 0.949 nan 8.150 nan 0.000 0.405 194 c N 0.509 118.917 118.600 -0.321 0.000 2.381 194 c HA 0.788 5.391 4.570 0.055 0.000 0.328 194 c C -0.373 173.492 174.090 -0.376 0.000 1.190 194 c CA -0.640 55.300 56.329 -0.649 0.000 1.369 194 c CB 0.222 41.990 42.510 -1.236 0.000 2.029 194 c HN 0.985 nan 8.230 nan 0.000 0.448 195 E N 2.729 122.750 120.200 -0.297 0.000 2.200 195 E HA 0.588 4.971 4.350 0.055 0.000 0.283 195 E C -0.885 175.591 176.600 -0.207 0.000 1.015 195 E CA -0.318 55.963 56.400 -0.199 0.000 0.819 195 E CB 1.247 30.865 29.700 -0.137 0.000 1.081 195 E HN 0.716 nan 8.360 nan 0.000 0.397 196 V N 3.794 123.599 119.914 -0.182 0.000 2.581 196 V HA 0.414 4.566 4.120 0.055 0.000 0.303 196 V C -0.140 175.880 176.094 -0.123 0.000 1.041 196 V CA -0.596 61.599 62.300 -0.174 0.000 0.907 196 V CB 2.062 33.766 31.823 -0.197 0.000 0.994 196 V HN 0.755 nan 8.190 nan 0.000 0.442 197 T N 4.078 118.569 114.554 -0.105 0.000 2.881 197 T HA 0.555 4.937 4.350 0.055 0.000 0.290 197 T C -1.062 173.625 174.700 -0.022 0.000 1.000 197 T CA -0.365 61.697 62.100 -0.064 0.000 0.978 197 T CB 0.783 69.612 68.868 -0.066 0.000 0.997 197 T HN 0.832 nan 8.240 nan 0.000 0.443 198 H N 1.548 120.550 119.070 -0.114 0.000 3.037 198 H HA 0.249 4.837 4.556 0.053 0.000 0.355 198 H C 0.554 175.855 175.328 -0.046 0.000 1.263 198 H CA -0.461 55.526 56.048 -0.102 0.000 1.129 198 H CB 2.142 31.816 29.762 -0.146 0.000 1.861 198 H HN 0.668 nan 8.280 nan 0.000 0.546 199 Q N 2.120 121.495 119.800 -0.709 0.000 2.077 199 Q HA -0.099 4.274 4.340 0.055 0.000 0.206 199 Q C 1.564 177.506 176.000 -0.096 0.000 0.989 199 Q CA 2.164 57.751 55.803 -0.360 0.000 0.853 199 Q CB -0.393 28.105 28.738 -0.400 0.000 0.907 199 Q HN 0.824 nan 8.270 nan 0.000 0.418 200 G N -0.016 108.860 108.800 0.127 0.000 2.776 200 G HA2 0.045 4.038 3.960 0.055 0.000 0.209 200 G HA3 0.045 4.038 3.960 0.055 0.000 0.209 200 G C 0.209 175.196 174.900 0.146 0.000 1.145 200 G CA -0.038 45.200 45.100 0.228 0.000 0.791 200 G HN 0.181 nan 8.290 nan 0.000 0.530 201 L N 1.326 122.615 121.223 0.111 0.000 2.287 201 L HA 0.217 4.590 4.340 0.055 0.000 0.287 201 L C 1.588 178.465 176.870 0.012 0.000 1.022 201 L CA -0.552 54.315 54.840 0.045 0.000 0.814 201 L CB 1.994 44.069 42.059 0.027 0.000 1.217 201 L HN 0.169 nan 8.230 nan 0.000 0.420 202 S N 0.280 115.983 115.700 0.005 0.000 2.453 202 S HA 0.030 4.533 4.470 0.055 0.000 0.231 202 S C 0.748 175.340 174.600 -0.015 0.000 1.005 202 S CA 0.077 58.274 58.200 -0.005 0.000 0.949 202 S CB 0.105 63.303 63.200 -0.003 0.000 0.774 202 S HN 0.526 nan 8.310 nan 0.000 0.510 203 S N 1.826 117.514 115.700 -0.019 0.000 2.546 203 S HA 0.617 5.120 4.470 0.055 0.000 0.274 203 S C -2.970 171.607 174.600 -0.038 0.000 1.121 203 S CA -1.269 56.914 58.200 -0.028 0.000 0.887 203 S CB 1.690 64.873 63.200 -0.028 0.000 1.094 203 S HN 0.074 nan 8.310 nan 0.000 0.474 204 P HA 0.146 nan 4.420 nan 0.000 0.266 204 P C -1.247 176.011 177.300 -0.071 0.000 1.195 204 P CA -0.211 62.852 63.100 -0.061 0.000 0.768 204 P CB 0.356 32.018 31.700 -0.064 0.000 0.838 205 V N 4.018 123.878 119.914 -0.090 0.000 2.370 205 V HA 0.285 4.437 4.120 0.055 0.000 0.279 205 V C 0.292 176.312 176.094 -0.124 0.000 1.029 205 V CA -0.012 62.226 62.300 -0.104 0.000 0.870 205 V CB 1.431 33.182 31.823 -0.120 0.000 0.984 205 V HN 0.510 nan 8.190 nan 0.000 0.451 206 T N 5.888 120.375 114.554 -0.111 0.000 2.779 206 T HA 0.494 4.877 4.350 0.055 0.000 0.280 206 T C -0.394 174.240 174.700 -0.109 0.000 0.987 206 T CA -0.768 61.261 62.100 -0.118 0.000 0.966 206 T CB 1.058 69.870 68.868 -0.093 0.000 0.933 206 T HN 0.388 nan 8.240 nan 0.000 0.442 207 K N 2.533 122.861 120.400 -0.121 0.000 2.292 207 K HA 0.762 5.115 4.320 0.055 0.000 0.257 207 K C -0.393 176.191 176.600 -0.027 0.000 0.940 207 K CA -0.662 55.576 56.287 -0.082 0.000 0.811 207 K CB 2.053 34.486 32.500 -0.113 0.000 1.120 207 K HN 0.832 nan 8.250 nan 0.000 0.428 208 S N 1.116 116.837 115.700 0.036 0.000 2.656 208 S HA 0.829 5.332 4.470 0.055 0.000 0.273 208 S C -0.910 173.807 174.600 0.195 0.000 1.168 208 S CA -0.941 57.300 58.200 0.067 0.000 0.817 208 S CB 1.332 64.520 63.200 -0.020 0.000 1.146 208 S HN 0.517 nan 8.310 nan 0.000 0.475 209 F N -1.029 119.006 119.950 0.142 0.000 2.711 209 F HA 0.832 5.390 4.527 0.053 0.000 0.313 209 F C -1.644 174.267 175.800 0.184 0.000 1.141 209 F CA -1.051 57.032 58.000 0.138 0.000 0.941 209 F CB 0.963 40.048 39.000 0.141 0.000 1.349 209 F HN 0.530 nan 8.300 nan 0.000 0.464 210 N N 0.977 119.922 118.700 0.409 0.000 2.407 210 N HA 0.320 5.092 4.740 0.055 0.000 0.277 210 N C -1.239 174.536 175.510 0.441 0.000 0.995 210 N CA -0.747 52.469 53.050 0.276 0.000 0.903 210 N CB 1.719 40.303 38.487 0.162 0.000 1.218 210 N HN 0.692 nan 8.380 nan 0.000 0.487 211 R N 2.449 123.207 120.500 0.430 0.000 2.638 211 R HA 0.242 4.615 4.340 0.055 0.000 0.351 211 R C 0.482 176.901 176.300 0.198 0.000 0.871 211 R CA 1.027 57.341 56.100 0.357 0.000 1.091 211 R CB -0.917 29.448 30.300 0.108 0.000 0.900 211 R HN 0.810 nan 8.270 nan 0.000 0.405 212 G N 0.000 108.913 108.800 0.188 0.000 5.446 212 G HA2 0.000 3.993 3.960 0.055 0.000 0.244 212 G HA3 0.000 3.993 3.960 0.055 0.000 0.244 212 G CA 0.000 45.168 45.100 0.114 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925