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 1sml_1_A DATA FIRST_RESID 2 DATA SEQUENCE EVPLPQLRAY TVDASWLQPM APLQIADHTW QIGTEDLTAL LVQTPDGAVL DATA SEQUENCE LDGGMPQMAS HLLDNMKARG VTPRDLRLIL LSHAHADHAG PVAELKRRTG DATA SEQUENCE AKVAANAESA VLLARGGSDD LHFGDGITYP PANADRIVMD GEVITVGGIV DATA SEQUENCE FTAHFMAGHT PGSTAWTWTD TRNGKPVRIA YADSLSAPGY QLQGNPRYPH DATA SEQUENCE LIEDYRRSFA TVRALPcDVL LTPHPGASNW DYAAGARAGA KALTcKAYAD DATA SEQUENCE AAEQKFDGQL AKETAG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.601 176.600 0.002 0.000 1.382 2 E CA 0.000 56.401 56.400 0.002 0.000 0.976 2 E CB 0.000 29.701 29.700 0.002 0.000 0.812 3 V N 4.766 124.682 119.914 0.002 0.000 2.407 3 V HA 0.481 4.601 4.120 -0.000 0.000 0.291 3 V C -1.683 174.413 176.094 0.003 0.000 1.018 3 V CA -1.264 61.037 62.300 0.002 0.000 0.842 3 V CB 1.360 33.185 31.823 0.003 0.000 0.996 3 V HN 0.502 nan 8.190 nan 0.000 0.426 4 P HA 0.377 nan 4.420 nan 0.000 0.274 4 P C -0.293 177.009 177.300 0.004 0.000 1.246 4 P CA -0.520 62.582 63.100 0.003 0.000 0.795 4 P CB 1.094 32.795 31.700 0.003 0.000 1.006 5 L N 1.535 122.761 121.223 0.004 0.000 2.483 5 L HA 0.155 4.495 4.340 -0.000 0.000 0.275 5 L C -1.364 175.509 176.870 0.006 0.000 1.220 5 L CA -1.605 53.238 54.840 0.005 0.000 0.833 5 L CB -0.755 41.307 42.059 0.005 0.000 1.102 5 L HN 0.387 nan 8.230 nan 0.000 0.490 6 P HA 0.036 nan 4.420 nan 0.000 0.269 6 P C -0.924 176.381 177.300 0.008 0.000 1.209 6 P CA -0.430 62.674 63.100 0.007 0.000 0.776 6 P CB 0.534 32.239 31.700 0.009 0.000 0.876 7 Q N 0.971 120.776 119.800 0.008 0.000 2.474 7 Q HA 0.169 4.509 4.340 -0.000 0.000 0.256 7 Q C 0.411 176.418 176.000 0.012 0.000 1.048 7 Q CA -0.199 55.610 55.803 0.009 0.000 0.922 7 Q CB 0.238 28.980 28.738 0.008 0.000 1.288 7 Q HN 0.445 nan 8.270 nan 0.000 0.484 8 L N 1.841 123.072 121.223 0.014 0.000 2.485 8 L HA 0.039 4.379 4.340 -0.000 0.000 0.275 8 L C 0.319 177.202 176.870 0.021 0.000 1.207 8 L CA 0.321 55.172 54.840 0.018 0.000 0.855 8 L CB 0.044 42.116 42.059 0.020 0.000 1.114 8 L HN 0.288 nan 8.230 nan 0.000 0.485 9 R N 2.418 122.933 120.500 0.025 0.000 2.295 9 R HA 0.529 4.868 4.340 -0.000 0.000 0.324 9 R C -0.224 176.104 176.300 0.047 0.000 0.968 9 R CA -0.297 55.821 56.100 0.029 0.000 0.837 9 R CB 1.538 31.854 30.300 0.026 0.000 1.133 9 R HN 0.700 nan 8.270 nan 0.000 0.450 10 A N 2.276 125.123 122.820 0.045 0.000 2.366 10 A HA 0.088 4.408 4.320 -0.000 0.000 0.249 10 A C -0.845 176.808 177.584 0.115 0.000 1.084 10 A CA -0.217 51.864 52.037 0.072 0.000 0.794 10 A CB 0.095 19.121 19.000 0.044 0.000 1.034 10 A HN 0.729 nan 8.150 nan 0.000 0.491 11 Y N 2.753 123.049 120.300 -0.007 0.000 2.640 11 Y HA 0.358 4.908 4.550 -0.000 0.000 0.355 11 Y C 0.795 176.673 175.900 -0.036 0.000 1.088 11 Y CA -0.152 57.934 58.100 -0.023 0.000 1.443 11 Y CB -0.511 37.956 38.460 0.010 0.000 1.224 11 Y HN 0.680 nan 8.280 nan 0.000 0.516 12 T N 3.769 118.193 114.554 -0.216 0.000 2.902 12 T HA 0.754 5.104 4.350 -0.000 0.000 0.283 12 T C -0.200 174.198 174.700 -0.504 0.000 1.009 12 T CA -0.358 61.554 62.100 -0.313 0.000 1.051 12 T CB 1.534 70.302 68.868 -0.165 0.000 0.999 12 T HN 0.607 nan 8.240 nan 0.000 0.474 13 V N -1.374 118.230 119.914 -0.518 0.000 3.160 13 V HA 0.636 4.756 4.120 -0.000 0.000 0.310 13 V C -0.876 174.857 176.094 -0.602 0.000 1.181 13 V CA -1.362 60.494 62.300 -0.741 0.000 1.047 13 V CB 1.508 32.838 31.823 -0.822 0.000 1.068 13 V HN 0.814 nan 8.190 nan 0.000 0.441 14 D N 0.922 120.797 120.400 -0.876 0.000 2.449 14 D HA 0.379 5.019 4.640 -0.000 0.000 0.236 14 D C 1.249 177.400 176.300 -0.249 0.000 1.149 14 D CA 0.898 54.599 54.000 -0.499 0.000 0.878 14 D CB 1.588 42.081 40.800 -0.511 0.000 1.198 14 D HN 0.961 nan 8.370 nan 0.000 0.446 15 A N 1.991 124.746 122.820 -0.108 0.000 1.940 15 A HA -0.210 4.109 4.320 -0.000 0.000 0.219 15 A C 2.079 179.703 177.584 0.067 0.000 1.176 15 A CA 2.147 54.169 52.037 -0.024 0.000 0.631 15 A CB -0.638 18.351 19.000 -0.018 0.000 0.814 15 A HN 0.583 nan 8.150 nan 0.000 0.446 16 S N -1.692 114.086 115.700 0.131 0.000 2.419 16 S HA -0.192 4.278 4.470 -0.000 0.000 0.233 16 S C 1.536 176.327 174.600 0.319 0.000 1.016 16 S CA 1.147 59.473 58.200 0.210 0.000 0.974 16 S CB -0.695 62.646 63.200 0.234 0.000 0.786 16 S HN 0.678 nan 8.310 nan 0.000 0.492 17 W N 1.549 122.864 121.300 0.024 0.000 2.465 17 W HA 0.335 4.996 4.660 0.001 0.000 0.268 17 W C 1.536 178.052 176.519 -0.005 0.000 1.242 17 W CA -0.192 57.170 57.345 0.029 0.000 1.248 17 W CB -0.654 28.816 29.460 0.016 0.000 1.118 17 W HN 0.318 nan 8.180 nan 0.000 0.587 18 L N 0.155 121.494 121.223 0.193 0.000 2.857 18 L HA 0.199 4.539 4.340 -0.000 0.000 0.249 18 L C 0.613 177.487 176.870 0.007 0.000 1.172 18 L CA -0.116 54.766 54.840 0.070 0.000 0.980 18 L CB -0.210 41.868 42.059 0.032 0.000 1.299 18 L HN -0.326 nan 8.230 nan 0.000 0.535 19 Q N 2.220 122.039 119.800 0.030 0.000 2.349 19 Q HA 0.311 4.651 4.340 -0.000 0.000 0.254 19 Q C -2.464 173.492 176.000 -0.074 0.000 0.980 19 Q CA -2.130 53.667 55.803 -0.009 0.000 0.924 19 Q CB 1.075 29.838 28.738 0.041 0.000 1.209 19 Q HN -0.082 nan 8.270 nan 0.000 0.445 20 P HA 0.079 nan 4.420 nan 0.000 0.269 20 P C -0.884 176.358 177.300 -0.096 0.000 1.209 20 P CA 0.274 63.139 63.100 -0.392 0.000 0.776 20 P CB 0.482 31.896 31.700 -0.477 0.000 0.876 21 M N 0.588 120.204 119.600 0.026 0.000 2.619 21 M HA 0.825 5.305 4.480 -0.000 0.000 0.297 21 M C -0.823 175.588 176.300 0.186 0.000 1.229 21 M CA -1.299 54.069 55.300 0.114 0.000 0.860 21 M CB 2.354 35.018 32.600 0.107 0.000 1.741 21 M HN 0.177 nan 8.290 nan 0.000 0.462 22 A N 1.353 124.249 122.820 0.127 0.000 2.346 22 A HA 0.695 5.015 4.320 -0.000 0.000 0.252 22 A C -2.495 175.145 177.584 0.092 0.000 1.089 22 A CA -1.293 50.801 52.037 0.096 0.000 0.797 22 A CB -0.827 18.221 19.000 0.079 0.000 1.047 22 A HN 0.642 nan 8.150 nan 0.000 0.494 23 P HA 0.203 nan 4.420 nan 0.000 0.264 23 P C -0.873 176.641 177.300 0.357 0.000 1.193 23 P CA 0.221 63.415 63.100 0.156 0.000 0.763 23 P CB 0.254 31.932 31.700 -0.036 0.000 0.810 24 L N 3.595 124.996 121.223 0.297 0.000 2.298 24 L HA 0.362 4.702 4.340 -0.000 0.000 0.284 24 L C -0.054 176.814 176.870 -0.004 0.000 1.013 24 L CA -0.535 54.397 54.840 0.154 0.000 0.824 24 L CB 1.261 43.339 42.059 0.032 0.000 1.221 24 L HN 0.259 nan 8.230 nan 0.000 0.418 25 Q N 3.738 123.313 119.800 -0.375 0.000 2.297 25 Q HA 0.187 4.527 4.340 -0.000 0.000 0.267 25 Q C 0.239 175.956 176.000 -0.472 0.000 1.006 25 Q CA -0.153 55.009 55.803 -1.068 0.000 0.896 25 Q CB 0.881 28.755 28.738 -1.440 0.000 1.186 25 Q HN 0.788 nan 8.270 nan 0.000 0.392 26 I N 1.990 122.314 120.570 -0.410 0.000 2.729 26 I HA 0.254 4.424 4.170 -0.000 0.000 0.256 26 I C 0.783 176.819 176.117 -0.134 0.000 1.115 26 I CA 0.777 61.992 61.300 -0.142 0.000 1.446 26 I CB -0.970 36.964 38.000 -0.111 0.000 1.176 26 I HN 0.659 nan 8.210 nan 0.000 0.446 27 A N 0.124 122.817 122.820 -0.212 0.000 2.535 27 A HA 0.431 4.751 4.320 -0.000 0.000 0.296 27 A C 0.334 177.769 177.584 -0.249 0.000 1.248 27 A CA -0.302 51.639 52.037 -0.161 0.000 0.686 27 A CB 0.351 19.319 19.000 -0.054 0.000 1.315 27 A HN 0.049 nan 8.150 nan 0.000 0.460 28 D N 0.096 120.365 120.400 -0.218 0.000 2.158 28 D HA -0.113 4.527 4.640 -0.000 0.000 0.197 28 D C 0.651 176.699 176.300 -0.419 0.000 0.995 28 D CA 1.953 55.737 54.000 -0.359 0.000 0.846 28 D CB -0.041 40.501 40.800 -0.430 0.000 0.941 28 D HN 0.577 nan 8.370 nan 0.000 0.456 29 H N -1.702 117.421 119.070 0.090 0.000 2.916 29 H HA 0.262 4.818 4.556 -0.000 0.000 0.262 29 H C -0.135 175.348 175.328 0.258 0.000 1.178 29 H CA 0.050 56.222 56.048 0.206 0.000 1.090 29 H CB 0.695 30.557 29.762 0.167 0.000 1.657 29 H HN -0.105 nan 8.280 nan 0.000 0.601 30 T N 1.291 115.959 114.554 0.189 0.000 2.792 30 T HA 0.315 4.665 4.350 -0.000 0.000 0.280 30 T C -0.823 173.852 174.700 -0.042 0.000 0.990 30 T CA -0.500 61.725 62.100 0.209 0.000 0.960 30 T CB 1.359 70.404 68.868 0.295 0.000 0.939 30 T HN 0.145 nan 8.240 nan 0.000 0.439 31 W N 1.637 122.931 121.300 -0.011 0.000 2.915 31 W HA 0.549 5.209 4.660 -0.000 0.000 0.337 31 W C -0.290 176.128 176.519 -0.168 0.000 1.102 31 W CA -0.983 56.315 57.345 -0.079 0.000 1.224 31 W CB 1.404 30.821 29.460 -0.071 0.000 1.416 31 W HN 0.407 nan 8.180 nan 0.000 0.503 32 Q N 3.725 123.499 119.800 -0.044 0.000 2.295 32 Q HA 0.397 4.737 4.340 -0.000 0.000 0.259 32 Q C -0.103 175.821 176.000 -0.126 0.000 0.976 32 Q CA 0.287 55.927 55.803 -0.272 0.000 0.923 32 Q CB 0.573 28.873 28.738 -0.731 0.000 1.185 32 Q HN 0.608 nan 8.270 nan 0.000 0.410 33 I N 0.912 121.410 120.570 -0.119 0.000 4.225 33 I HA 0.572 4.742 4.170 -0.000 0.000 0.327 33 I C 0.664 176.762 176.117 -0.032 0.000 1.422 33 I CA -0.519 60.733 61.300 -0.081 0.000 1.150 33 I CB 0.691 38.615 38.000 -0.127 0.000 1.192 33 I HN 0.526 nan 8.210 nan 0.000 0.440 34 G N 1.804 110.592 108.800 -0.019 0.000 2.928 34 G HA2 0.454 4.414 3.960 -0.000 0.000 0.163 34 G HA3 0.454 4.414 3.960 -0.000 0.000 0.163 34 G C 0.179 175.184 174.900 0.174 0.000 1.573 34 G CA 0.672 45.828 45.100 0.093 0.000 1.084 34 G HN 0.391 nan 8.290 nan 0.000 0.569 35 T N -2.681 111.935 114.554 0.103 0.000 2.922 35 T HA 0.400 4.750 4.350 -0.000 0.000 0.281 35 T C 0.968 175.761 174.700 0.156 0.000 1.005 35 T CA -0.168 61.978 62.100 0.076 0.000 0.982 35 T CB 1.884 70.779 68.868 0.046 0.000 1.158 35 T HN 0.431 nan 8.240 nan 0.000 0.566 36 E N 0.104 120.398 120.200 0.156 0.000 2.110 36 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 36 E C 0.623 177.377 176.600 0.256 0.000 0.988 36 E CA 1.132 57.672 56.400 0.233 0.000 0.804 36 E CB 0.002 29.804 29.700 0.170 0.000 0.745 36 E HN 0.542 nan 8.360 nan 0.000 0.458 37 D N -0.502 119.996 120.400 0.164 0.000 2.479 37 D HA 0.229 4.869 4.640 -0.000 0.000 0.218 37 D C -0.634 175.582 176.300 -0.140 0.000 1.177 37 D CA 0.114 54.130 54.000 0.027 0.000 0.830 37 D CB 0.671 41.526 40.800 0.091 0.000 1.014 37 D HN -0.011 nan 8.370 nan 0.000 0.503 38 L N 0.421 121.640 121.223 -0.006 0.000 2.436 38 L HA 0.333 4.673 4.340 -0.000 0.000 0.268 38 L C -0.023 176.901 176.870 0.090 0.000 0.974 38 L CA -0.565 54.226 54.840 -0.083 0.000 0.826 38 L CB 2.478 44.451 42.059 -0.143 0.000 1.291 38 L HN -0.299 nan 8.230 nan 0.000 0.406 39 T N 2.170 116.798 114.554 0.123 0.000 2.907 39 T HA 0.570 4.920 4.350 -0.000 0.000 0.298 39 T C 0.006 174.714 174.700 0.014 0.000 1.017 39 T CA -0.299 61.870 62.100 0.116 0.000 1.118 39 T CB 1.205 70.178 68.868 0.174 0.000 0.948 39 T HN 0.657 nan 8.240 nan 0.000 0.531 40 A N 3.644 126.409 122.820 -0.092 0.000 2.547 40 A HA 0.578 4.898 4.320 -0.000 0.000 0.279 40 A C -0.769 176.711 177.584 -0.174 0.000 1.088 40 A CA -0.707 51.267 52.037 -0.105 0.000 0.796 40 A CB 0.585 19.550 19.000 -0.059 0.000 1.308 40 A HN 0.778 nan 8.150 nan 0.000 0.415 41 L N 2.566 123.647 121.223 -0.237 0.000 2.275 41 L HA 0.539 4.879 4.340 -0.000 0.000 0.288 41 L C -0.459 176.321 176.870 -0.150 0.000 1.046 41 L CA -0.793 53.924 54.840 -0.205 0.000 0.805 41 L CB 1.527 43.422 42.059 -0.272 0.000 1.193 41 L HN 0.680 nan 8.230 nan 0.000 0.426 42 L N 4.920 126.113 121.223 -0.051 0.000 2.287 42 L HA 0.511 4.851 4.340 -0.000 0.000 0.287 42 L C -0.614 176.291 176.870 0.059 0.000 1.022 42 L CA -0.168 54.647 54.840 -0.042 0.000 0.814 42 L CB 1.615 43.648 42.059 -0.045 0.000 1.217 42 L HN 0.260 nan 8.230 nan 0.000 0.420 43 V N 5.412 125.316 119.914 -0.016 0.000 2.357 43 V HA 0.438 4.558 4.120 -0.000 0.000 0.284 43 V C -0.224 175.907 176.094 0.062 0.000 1.018 43 V CA -0.597 61.748 62.300 0.075 0.000 0.841 43 V CB 1.322 33.141 31.823 -0.006 0.000 0.991 43 V HN 0.751 nan 8.190 nan 0.000 0.437 44 Q N 2.538 122.428 119.800 0.150 0.000 2.241 44 Q HA 0.645 4.985 4.340 -0.000 0.000 0.254 44 Q C -0.474 175.545 176.000 0.032 0.000 0.917 44 Q CA -0.362 55.495 55.803 0.089 0.000 0.919 44 Q CB 2.227 31.045 28.738 0.133 0.000 1.237 44 Q HN 0.708 nan 8.270 nan 0.000 0.434 45 T N 1.660 116.202 114.554 -0.021 0.000 2.906 45 T HA 0.291 4.641 4.350 -0.000 0.000 0.295 45 T C -1.987 172.687 174.700 -0.043 0.000 1.075 45 T CA -1.456 60.598 62.100 -0.076 0.000 1.005 45 T CB 1.498 70.334 68.868 -0.054 0.000 1.136 45 T HN 0.321 nan 8.240 nan 0.000 0.498 46 P HA 0.027 nan 4.420 nan 0.000 0.220 46 P C 0.279 177.565 177.300 -0.024 0.000 1.148 46 P CA 0.952 64.038 63.100 -0.023 0.000 0.803 46 P CB 0.210 31.898 31.700 -0.021 0.000 0.782 47 D N -1.018 119.364 120.400 -0.030 0.000 2.427 47 D HA 0.406 5.045 4.640 -0.000 0.000 0.224 47 D C 0.739 177.019 176.300 -0.033 0.000 1.157 47 D CA 0.394 54.378 54.000 -0.027 0.000 0.828 47 D CB -0.038 40.749 40.800 -0.022 0.000 0.974 47 D HN 0.083 nan 8.370 nan 0.000 0.498 48 G N -0.323 108.455 108.800 -0.038 0.000 2.479 48 G HA2 0.312 4.272 3.960 -0.000 0.000 0.686 48 G HA3 0.312 4.272 3.960 -0.000 0.000 0.686 48 G C -0.788 174.077 174.900 -0.058 0.000 1.295 48 G CA -0.582 44.488 45.100 -0.049 0.000 0.922 48 G HN 0.335 nan 8.290 nan 0.000 0.582 49 A N -0.952 121.822 122.820 -0.077 0.000 2.311 49 A HA 0.934 5.253 4.320 -0.000 0.000 0.334 49 A C -0.053 177.442 177.584 -0.148 0.000 1.139 49 A CA -0.279 51.702 52.037 -0.092 0.000 0.830 49 A CB 1.878 20.823 19.000 -0.093 0.000 1.234 49 A HN 1.914 nan 8.150 nan 0.000 0.483 50 V N 1.491 121.289 119.914 -0.192 0.000 2.604 50 V HA 0.508 4.627 4.120 -0.000 0.000 0.305 50 V C -0.831 175.070 176.094 -0.321 0.000 1.043 50 V CA -0.486 61.608 62.300 -0.343 0.000 0.888 50 V CB 1.431 32.903 31.823 -0.586 0.000 0.995 50 V HN 0.808 nan 8.190 nan 0.000 0.429 51 L N 5.797 126.823 121.223 -0.327 0.000 2.313 51 L HA 0.697 5.037 4.340 -0.000 0.000 0.283 51 L C -1.093 175.577 176.870 -0.333 0.000 1.013 51 L CA -0.104 54.571 54.840 -0.275 0.000 0.816 51 L CB 1.483 43.426 42.059 -0.193 0.000 1.236 51 L HN 0.545 nan 8.230 nan 0.000 0.419 52 L N 5.433 126.467 121.223 -0.316 0.000 2.295 52 L HA 0.594 4.934 4.340 -0.000 0.000 0.281 52 L C -0.750 176.056 176.870 -0.106 0.000 1.018 52 L CA -0.387 54.298 54.840 -0.258 0.000 0.841 52 L CB 0.867 42.748 42.059 -0.297 0.000 1.218 52 L HN 0.627 nan 8.230 nan 0.000 0.424 53 D N 2.202 122.589 120.400 -0.023 0.000 10.873 53 D HA -0.137 4.503 4.640 -0.000 0.000 0.355 53 D C 0.680 176.965 176.300 -0.025 0.000 3.125 53 D CA 1.303 55.321 54.000 0.029 0.000 2.637 53 D CB -0.025 40.864 40.800 0.147 0.000 1.188 53 D HN 0.754 nan 8.370 nan 0.000 0.939 54 G N -0.375 108.418 108.800 -0.012 0.000 2.958 54 G HA2 0.577 4.537 3.960 -0.000 0.000 0.225 54 G HA3 0.577 4.537 3.960 -0.000 0.000 0.225 54 G C 0.855 175.753 174.900 -0.004 0.000 1.036 54 G CA 1.178 46.266 45.100 -0.022 0.000 0.880 54 G HN 1.311 nan 8.290 nan 0.000 0.557 55 G N 0.734 109.530 108.800 -0.007 0.000 2.488 55 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.237 55 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.237 55 G C 0.179 175.053 174.900 -0.043 0.000 1.209 55 G CA -0.070 45.009 45.100 -0.035 0.000 0.929 55 G HN 0.266 nan 8.290 nan 0.000 0.578 56 M N 1.500 121.105 119.600 0.008 0.000 2.228 56 M HA 0.236 4.716 4.480 -0.000 0.000 0.326 56 M C -1.135 175.194 176.300 0.049 0.000 1.122 56 M CA -1.391 53.941 55.300 0.052 0.000 1.161 56 M CB 0.526 33.176 32.600 0.082 0.000 1.437 56 M HN 0.237 nan 8.290 nan 0.000 0.465 57 P HA -0.186 nan 4.420 nan 0.000 0.216 57 P C 1.140 178.481 177.300 0.067 0.000 1.150 57 P CA 1.311 64.462 63.100 0.085 0.000 0.837 57 P CB -0.016 31.764 31.700 0.135 0.000 0.786 58 Q N -1.220 118.618 119.800 0.062 0.000 2.482 58 Q HA 0.028 4.368 4.340 -0.000 0.000 0.209 58 Q C 1.430 177.461 176.000 0.052 0.000 0.961 58 Q CA 0.825 56.658 55.803 0.050 0.000 0.945 58 Q CB -0.727 28.034 28.738 0.038 0.000 1.012 58 Q HN 0.345 nan 8.270 nan 0.000 0.515 59 M N 0.271 119.907 119.600 0.060 0.000 2.561 59 M HA 0.161 4.641 4.480 -0.000 0.000 0.238 59 M C 1.889 178.241 176.300 0.086 0.000 1.131 59 M CA 0.488 55.841 55.300 0.088 0.000 1.046 59 M CB 0.090 32.746 32.600 0.093 0.000 1.532 59 M HN 0.313 nan 8.290 nan 0.000 0.497 60 A N 0.178 123.029 122.820 0.052 0.000 1.865 60 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 60 A C 2.290 179.886 177.584 0.019 0.000 1.191 60 A CA 2.333 54.386 52.037 0.026 0.000 0.623 60 A CB -0.768 18.245 19.000 0.021 0.000 0.826 60 A HN 0.413 nan 8.150 nan 0.000 0.444 61 S N -1.475 114.247 115.700 0.037 0.000 2.368 61 S HA -0.165 4.305 4.470 -0.000 0.000 0.225 61 S C 1.915 176.533 174.600 0.031 0.000 1.030 61 S CA 1.551 59.767 58.200 0.026 0.000 0.999 61 S CB -0.516 62.703 63.200 0.033 0.000 0.844 61 S HN 0.873 nan 8.310 nan 0.000 0.459 62 H N 1.700 120.761 119.070 -0.015 0.000 2.319 62 H HA 0.020 4.576 4.556 0.000 0.000 0.299 62 H C 1.826 177.135 175.328 -0.032 0.000 1.092 62 H CA 1.641 57.678 56.048 -0.019 0.000 1.302 62 H CB -0.500 29.257 29.762 -0.009 0.000 1.373 62 H HN 0.272 nan 8.280 nan 0.000 0.497 63 L N -0.591 120.524 121.223 -0.180 0.000 2.012 63 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 63 L C 2.323 179.068 176.870 -0.208 0.000 1.073 63 L CA 0.713 55.413 54.840 -0.233 0.000 0.748 63 L CB -0.478 41.521 42.059 -0.100 0.000 0.891 63 L HN 0.299 nan 8.230 nan 0.000 0.431 64 L N -0.300 120.844 121.223 -0.131 0.000 2.083 64 L HA -0.219 4.121 4.340 -0.000 0.000 0.209 64 L C 2.208 179.002 176.870 -0.127 0.000 1.083 64 L CA 1.689 56.463 54.840 -0.110 0.000 0.752 64 L CB -1.116 40.902 42.059 -0.068 0.000 0.899 64 L HN 0.257 nan 8.230 nan 0.000 0.433 65 D N -0.843 119.475 120.400 -0.137 0.000 2.117 65 D HA -0.148 4.491 4.640 -0.000 0.000 0.198 65 D C 1.933 178.126 176.300 -0.178 0.000 0.982 65 D CA 0.827 54.751 54.000 -0.127 0.000 0.828 65 D CB -0.093 40.660 40.800 -0.078 0.000 0.967 65 D HN 0.244 nan 8.370 nan 0.000 0.464 66 N N 0.155 118.686 118.700 -0.281 0.000 2.142 66 N HA -0.054 4.686 4.740 -0.000 0.000 0.186 66 N C 1.908 177.273 175.510 -0.243 0.000 1.023 66 N CA 0.594 53.476 53.050 -0.280 0.000 0.852 66 N CB -0.234 38.038 38.487 -0.359 0.000 0.998 66 N HN 0.231 nan 8.380 nan 0.000 0.424 67 M N 0.441 119.910 119.600 -0.218 0.000 2.080 67 M HA -0.201 4.278 4.480 -0.000 0.000 0.260 67 M C 2.066 178.259 176.300 -0.179 0.000 1.068 67 M CA 1.527 56.711 55.300 -0.193 0.000 1.109 67 M CB -0.176 32.330 32.600 -0.155 0.000 1.342 67 M HN -0.045 nan 8.290 nan 0.000 0.405 68 K N 0.764 121.074 120.400 -0.150 0.000 2.032 68 K HA -0.110 4.210 4.320 -0.000 0.000 0.209 68 K C 1.816 178.334 176.600 -0.138 0.000 1.048 68 K CA 1.837 58.050 56.287 -0.123 0.000 0.927 68 K CB -0.487 31.956 32.500 -0.095 0.000 0.712 68 K HN 0.272 nan 8.250 nan 0.000 0.441 69 A N 0.991 123.718 122.820 -0.156 0.000 1.948 69 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 69 A C 1.879 179.327 177.584 -0.227 0.000 1.177 69 A CA 1.659 53.596 52.037 -0.166 0.000 0.636 69 A CB -0.479 18.420 19.000 -0.168 0.000 0.815 69 A HN 0.277 nan 8.150 nan 0.000 0.449 70 R N -1.388 118.935 120.500 -0.294 0.000 2.313 70 R HA 0.112 4.452 4.340 -0.000 0.000 0.199 70 R C 1.221 177.373 176.300 -0.246 0.000 0.958 70 R CA 0.766 56.636 56.100 -0.383 0.000 1.047 70 R CB -0.400 29.589 30.300 -0.518 0.000 0.955 70 R HN 0.876 nan 8.270 nan 0.000 0.481 71 G N 0.765 109.461 108.800 -0.173 0.000 2.132 71 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.234 71 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.234 71 G C -0.068 174.770 174.900 -0.103 0.000 0.989 71 G CA 0.028 45.058 45.100 -0.116 0.000 0.676 71 G HN 0.145 nan 8.290 nan 0.000 0.522 72 V N 2.262 122.103 119.914 -0.121 0.000 2.328 72 V HA 0.636 4.755 4.120 -0.000 0.000 0.278 72 V C 1.042 177.079 176.094 -0.094 0.000 1.021 72 V CA 0.060 62.297 62.300 -0.105 0.000 0.838 72 V CB 1.091 32.842 31.823 -0.121 0.000 0.999 72 V HN 0.693 nan 8.190 nan 0.000 0.447 73 T N 3.369 117.878 114.554 -0.075 0.000 2.824 73 T HA 0.359 4.709 4.350 -0.000 0.000 0.277 73 T C -1.679 172.982 174.700 -0.066 0.000 0.975 73 T CA -1.781 60.279 62.100 -0.066 0.000 0.966 73 T CB 1.423 70.259 68.868 -0.052 0.000 1.054 73 T HN 0.365 nan 8.240 nan 0.000 0.533 74 P HA -0.043 nan 4.420 nan 0.000 0.216 74 P C 1.517 178.786 177.300 -0.052 0.000 1.150 74 P CA 1.106 64.173 63.100 -0.055 0.000 0.837 74 P CB 0.022 31.695 31.700 -0.045 0.000 0.786 75 R N -0.698 119.774 120.500 -0.046 0.000 2.148 75 R HA -0.089 4.251 4.340 -0.000 0.000 0.227 75 R C 1.582 177.853 176.300 -0.049 0.000 1.103 75 R CA 1.143 57.218 56.100 -0.043 0.000 0.983 75 R CB -0.579 29.700 30.300 -0.036 0.000 0.874 75 R HN 0.223 nan 8.270 nan 0.000 0.451 76 D N 0.419 120.786 120.400 -0.055 0.000 2.277 76 D HA -0.068 4.572 4.640 -0.000 0.000 0.208 76 D C 0.271 176.528 176.300 -0.071 0.000 0.962 76 D CA 0.475 54.440 54.000 -0.059 0.000 0.865 76 D CB -0.010 40.753 40.800 -0.061 0.000 0.939 76 D HN 0.015 nan 8.370 nan 0.000 0.510 77 L N 1.492 122.669 121.223 -0.078 0.000 2.433 77 L HA 0.097 4.436 4.340 -0.000 0.000 0.275 77 L C 1.233 178.047 176.870 -0.093 0.000 1.128 77 L CA 0.261 55.044 54.840 -0.095 0.000 0.875 77 L CB 0.460 42.461 42.059 -0.097 0.000 1.171 77 L HN -0.243 nan 8.230 nan 0.000 0.463 78 R N 3.426 123.861 120.500 -0.107 0.000 2.123 78 R HA 0.307 4.647 4.340 -0.000 0.000 0.209 78 R C -0.684 175.540 176.300 -0.126 0.000 1.078 78 R CA 0.085 56.124 56.100 -0.102 0.000 1.028 78 R CB 0.324 30.566 30.300 -0.097 0.000 0.939 78 R HN 0.502 nan 8.270 nan 0.000 0.463 79 L N 0.525 121.641 121.223 -0.177 0.000 2.445 79 L HA 0.496 4.836 4.340 -0.000 0.000 0.262 79 L C -1.564 175.144 176.870 -0.270 0.000 0.974 79 L CA -0.537 54.167 54.840 -0.227 0.000 0.822 79 L CB 2.148 44.027 42.059 -0.300 0.000 1.339 79 L HN -0.097 nan 8.230 nan 0.000 0.409 80 I N 5.343 125.769 120.570 -0.241 0.000 2.406 80 I HA 0.456 4.626 4.170 -0.000 0.000 0.290 80 I C -0.817 175.126 176.117 -0.291 0.000 0.999 80 I CA -0.471 60.684 61.300 -0.242 0.000 1.124 80 I CB 1.598 39.512 38.000 -0.143 0.000 1.289 80 I HN 0.459 nan 8.210 nan 0.000 0.441 81 L N 6.704 127.688 121.223 -0.399 0.000 2.330 81 L HA 0.666 5.006 4.340 -0.000 0.000 0.271 81 L C -0.749 176.013 176.870 -0.179 0.000 1.013 81 L CA -0.848 53.714 54.840 -0.464 0.000 0.816 81 L CB 1.978 43.343 42.059 -1.156 0.000 1.287 81 L HN 0.401 nan 8.230 nan 0.000 0.435 82 L N 0.114 121.383 121.223 0.077 0.000 2.370 82 L HA 0.394 4.734 4.340 -0.000 0.000 0.266 82 L C 0.864 177.944 176.870 0.351 0.000 1.002 82 L CA -0.381 54.562 54.840 0.171 0.000 0.818 82 L CB 2.307 44.433 42.059 0.112 0.000 1.325 82 L HN 0.805 nan 8.230 nan 0.000 0.418 83 S N -0.136 115.691 115.700 0.212 0.000 2.335 83 S HA 0.008 4.478 4.470 -0.000 0.000 0.217 83 S C 0.425 175.109 174.600 0.140 0.000 1.032 83 S CA 0.594 58.860 58.200 0.109 0.000 0.985 83 S CB -0.226 62.874 63.200 -0.166 0.000 0.896 83 S HN 0.818 nan 8.310 nan 0.000 0.445 84 H N -1.342 117.729 119.070 0.001 0.000 3.042 84 H HA 0.650 5.206 4.556 -0.000 0.000 0.346 84 H C -1.321 174.048 175.328 0.069 0.000 1.294 84 H CA -0.574 55.477 56.048 0.006 0.000 1.141 84 H CB 1.184 30.930 29.762 -0.026 0.000 1.872 84 H HN 0.265 nan 8.280 nan 0.000 0.541 85 A N 2.473 125.370 122.820 0.129 0.000 3.202 85 A HA 0.214 4.534 4.320 -0.000 0.000 0.258 85 A C -0.415 177.366 177.584 0.328 0.000 1.572 85 A CA -0.307 51.828 52.037 0.163 0.000 1.241 85 A CB -1.344 17.792 19.000 0.227 0.000 1.127 85 A HN 0.694 nan 8.150 nan 0.000 0.648 86 H N -0.826 118.400 119.070 0.260 0.000 2.508 86 H HA 0.452 5.009 4.556 0.000 0.000 0.344 86 H C 1.528 176.825 175.328 -0.051 0.000 1.192 86 H CA -0.433 55.821 56.048 0.343 0.000 1.290 86 H CB 1.686 31.821 29.762 0.620 0.000 1.571 86 H HN 0.421 nan 8.280 nan 0.000 0.555 87 A N 0.978 123.907 122.820 0.182 0.000 1.978 87 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 87 A C 1.581 179.178 177.584 0.021 0.000 1.170 87 A CA 1.834 53.865 52.037 -0.011 0.000 0.636 87 A CB -0.381 18.757 19.000 0.230 0.000 0.810 87 A HN 0.862 nan 8.150 nan 0.000 0.448 88 D N -2.021 118.430 120.400 0.084 0.000 2.349 88 D HA -0.076 4.564 4.640 -0.000 0.000 0.224 88 D C 1.025 176.933 176.300 -0.653 0.000 1.029 88 D CA 0.864 54.794 54.000 -0.117 0.000 0.879 88 D CB -0.420 40.439 40.800 0.097 0.000 0.906 88 D HN 0.665 nan 8.370 nan 0.000 0.528 89 H N -0.374 118.656 119.070 -0.066 0.000 2.824 89 H HA 0.411 4.968 4.556 0.000 0.000 0.238 89 H C 1.121 176.345 175.328 -0.173 0.000 0.931 89 H CA 0.594 56.548 56.048 -0.156 0.000 1.090 89 H CB 0.532 30.122 29.762 -0.287 0.000 1.433 89 H HN 0.235 nan 8.280 nan 0.000 0.437 90 A N 1.211 123.914 122.820 -0.196 0.000 2.430 90 A HA 0.341 4.661 4.320 -0.000 0.000 0.243 90 A C 2.265 179.616 177.584 -0.388 0.000 1.254 90 A CA 0.633 52.512 52.037 -0.263 0.000 0.914 90 A CB -0.430 18.411 19.000 -0.265 0.000 0.998 90 A HN 0.329 nan 8.150 nan 0.000 0.515 91 G N 2.040 110.622 108.800 -0.363 0.000 2.574 91 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.220 91 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.220 91 G C -0.217 174.674 174.900 -0.016 0.000 1.173 91 G CA 1.618 46.596 45.100 -0.203 0.000 0.772 91 G HN 0.536 nan 8.290 nan 0.000 0.585 92 P HA 0.259 nan 4.420 nan 0.000 0.258 92 P C 1.413 178.728 177.300 0.025 0.000 1.416 92 P CA -0.131 62.985 63.100 0.027 0.000 0.927 92 P CB 0.719 32.429 31.700 0.017 0.000 1.444 93 V N 1.103 121.032 119.914 0.025 0.000 2.307 93 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 93 V C 2.795 178.915 176.094 0.043 0.000 1.045 93 V CA 2.397 64.712 62.300 0.025 0.000 1.024 93 V CB -1.452 30.390 31.823 0.031 0.000 0.651 93 V HN 0.145 nan 8.190 nan 0.000 0.449 94 A N -0.324 122.546 122.820 0.083 0.000 1.892 94 A HA -0.324 3.996 4.320 -0.000 0.000 0.218 94 A C 2.295 179.903 177.584 0.041 0.000 1.188 94 A CA 2.301 54.379 52.037 0.068 0.000 0.631 94 A CB -0.578 18.474 19.000 0.087 0.000 0.822 94 A HN 0.649 nan 8.150 nan 0.000 0.447 95 E N -0.251 119.974 120.200 0.043 0.000 2.072 95 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 95 E C 1.949 178.555 176.600 0.009 0.000 0.985 95 E CA 1.030 57.446 56.400 0.026 0.000 0.801 95 E CB -0.220 29.499 29.700 0.031 0.000 0.750 95 E HN 0.633 nan 8.360 nan 0.000 0.452 96 L N 0.649 121.873 121.223 0.002 0.000 2.083 96 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 96 L C 2.599 179.457 176.870 -0.020 0.000 1.083 96 L CA 1.310 56.140 54.840 -0.017 0.000 0.752 96 L CB -0.326 41.715 42.059 -0.030 0.000 0.899 96 L HN 0.078 nan 8.230 nan 0.000 0.433 97 K N -0.229 120.164 120.400 -0.011 0.000 2.097 97 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 97 K C 2.244 178.838 176.600 -0.011 0.000 1.049 97 K CA 1.101 57.380 56.287 -0.014 0.000 0.933 97 K CB -0.099 32.399 32.500 -0.004 0.000 0.717 97 K HN 0.295 nan 8.250 nan 0.000 0.442 98 R N 0.431 120.929 120.500 -0.004 0.000 2.115 98 R HA -0.036 4.304 4.340 -0.000 0.000 0.230 98 R C 1.964 178.259 176.300 -0.009 0.000 1.111 98 R CA 1.034 57.132 56.100 -0.003 0.000 0.976 98 R CB 0.011 30.314 30.300 0.004 0.000 0.870 98 R HN 0.141 nan 8.270 nan 0.000 0.445 99 R N -0.048 120.444 120.500 -0.013 0.000 2.312 99 R HA 0.053 4.393 4.340 -0.000 0.000 0.205 99 R C 0.632 176.916 176.300 -0.027 0.000 0.904 99 R CA 0.585 56.675 56.100 -0.018 0.000 1.052 99 R CB 0.774 31.064 30.300 -0.017 0.000 1.014 99 R HN 0.187 nan 8.270 nan 0.000 0.503 100 T N -5.161 109.374 114.554 -0.031 0.000 2.831 100 T HA 0.369 4.719 4.350 -0.000 0.000 0.287 100 T C 1.070 175.747 174.700 -0.038 0.000 1.070 100 T CA -0.533 61.543 62.100 -0.040 0.000 1.010 100 T CB 1.799 70.636 68.868 -0.052 0.000 1.264 100 T HN -0.019 nan 8.240 nan 0.000 0.532 101 G N -0.221 108.552 108.800 -0.044 0.000 2.776 101 G HA2 0.405 4.365 3.960 -0.000 0.000 0.209 101 G HA3 0.405 4.365 3.960 -0.000 0.000 0.209 101 G C 0.662 175.533 174.900 -0.049 0.000 1.145 101 G CA 0.165 45.240 45.100 -0.043 0.000 0.791 101 G HN 1.176 nan 8.290 nan 0.000 0.530 102 A N 0.277 123.063 122.820 -0.056 0.000 2.425 102 A HA 0.590 4.910 4.320 -0.000 0.000 0.249 102 A C 0.301 177.849 177.584 -0.061 0.000 1.084 102 A CA -0.083 51.911 52.037 -0.071 0.000 0.781 102 A CB 0.538 19.488 19.000 -0.084 0.000 1.019 102 A HN 0.297 nan 8.150 nan 0.000 0.490 103 K N 1.018 121.376 120.400 -0.071 0.000 2.208 103 K HA 0.593 4.913 4.320 -0.000 0.000 0.247 103 K C -1.181 175.376 176.600 -0.073 0.000 0.953 103 K CA -0.726 55.527 56.287 -0.057 0.000 0.837 103 K CB 2.186 34.657 32.500 -0.048 0.000 1.131 103 K HN 0.407 nan 8.250 nan 0.000 0.431 104 V N 1.710 121.594 119.914 -0.049 0.000 2.427 104 V HA 0.495 4.615 4.120 -0.000 0.000 0.286 104 V C -0.427 175.649 176.094 -0.030 0.000 1.034 104 V CA -0.688 61.582 62.300 -0.049 0.000 0.893 104 V CB 1.364 33.178 31.823 -0.016 0.000 0.982 104 V HN 0.897 nan 8.190 nan 0.000 0.452 105 A N 4.026 126.821 122.820 -0.042 0.000 2.331 105 A HA 0.999 5.319 4.320 -0.000 0.000 0.320 105 A C -0.200 177.451 177.584 0.112 0.000 1.138 105 A CA -0.040 52.014 52.037 0.028 0.000 0.790 105 A CB 1.479 20.487 19.000 0.014 0.000 1.206 105 A HN 1.505 nan 8.150 nan 0.000 0.470 106 A N 2.284 125.194 122.820 0.150 0.000 2.599 106 A HA 0.706 5.026 4.320 -0.000 0.000 0.290 106 A C -0.598 177.066 177.584 0.132 0.000 1.101 106 A CA -0.673 51.471 52.037 0.179 0.000 0.674 106 A CB 0.750 19.817 19.000 0.112 0.000 1.277 106 A HN 1.296 nan 8.150 nan 0.000 0.419 107 N N 0.466 119.198 118.700 0.053 0.000 2.381 107 N HA 0.471 5.211 4.740 -0.000 0.000 0.254 107 N C 1.094 176.585 175.510 -0.032 0.000 1.264 107 N CA 0.163 53.202 53.050 -0.018 0.000 0.942 107 N CB 0.536 38.788 38.487 -0.391 0.000 1.190 107 N HN 0.954 nan 8.380 nan 0.000 0.495 108 A N -0.086 122.727 122.820 -0.012 0.000 1.908 108 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 108 A C 1.916 179.470 177.584 -0.049 0.000 1.181 108 A CA 1.329 53.358 52.037 -0.013 0.000 0.627 108 A CB -0.730 18.273 19.000 0.005 0.000 0.818 108 A HN 0.745 nan 8.150 nan 0.000 0.445 109 E N 0.142 120.279 120.200 -0.105 0.000 2.051 109 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 109 E C 2.428 178.985 176.600 -0.072 0.000 0.991 109 E CA 1.427 57.761 56.400 -0.109 0.000 0.799 109 E CB -0.444 29.155 29.700 -0.168 0.000 0.748 109 E HN 0.569 nan 8.360 nan 0.000 0.449 110 S N 0.769 116.421 115.700 -0.080 0.000 2.368 110 S HA -0.145 4.325 4.470 -0.000 0.000 0.225 110 S C 2.043 176.662 174.600 0.032 0.000 1.030 110 S CA 1.068 59.264 58.200 -0.007 0.000 0.999 110 S CB -0.174 63.029 63.200 0.004 0.000 0.844 110 S HN 0.404 nan 8.310 nan 0.000 0.459 111 A N 1.058 123.889 122.820 0.018 0.000 1.902 111 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 111 A C 2.330 179.930 177.584 0.026 0.000 1.181 111 A CA 1.548 53.604 52.037 0.033 0.000 0.623 111 A CB -0.885 18.131 19.000 0.027 0.000 0.818 111 A HN 0.350 nan 8.150 nan 0.000 0.443 112 V N -0.446 119.471 119.914 0.006 0.000 2.427 112 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 112 V C 2.476 178.575 176.094 0.008 0.000 1.051 112 V CA 1.879 64.177 62.300 -0.002 0.000 1.048 112 V CB -0.651 31.160 31.823 -0.021 0.000 0.666 112 V HN 0.585 nan 8.190 nan 0.000 0.456 113 L N -0.434 120.804 121.223 0.025 0.000 2.109 113 L HA -0.067 4.273 4.340 -0.000 0.000 0.207 113 L C 2.133 179.061 176.870 0.096 0.000 1.086 113 L CA 1.707 56.583 54.840 0.059 0.000 0.760 113 L CB -0.554 41.558 42.059 0.089 0.000 0.910 113 L HN 0.275 nan 8.230 nan 0.000 0.437 114 L N -0.044 121.258 121.223 0.132 0.000 2.046 114 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 114 L C 2.425 179.336 176.870 0.068 0.000 1.077 114 L CA 1.992 56.946 54.840 0.191 0.000 0.747 114 L CB -0.855 41.311 42.059 0.179 0.000 0.896 114 L HN 0.265 nan 8.230 nan 0.000 0.432 115 A N -1.027 121.814 122.820 0.034 0.000 2.121 115 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 115 A C 2.375 179.938 177.584 -0.034 0.000 1.154 115 A CA 1.245 53.285 52.037 0.004 0.000 0.679 115 A CB -0.570 18.433 19.000 0.006 0.000 0.795 115 A HN 0.471 nan 8.150 nan 0.000 0.458 116 R N -0.746 119.721 120.500 -0.054 0.000 2.427 116 R HA 0.231 4.571 4.340 -0.000 0.000 0.262 116 R C 0.933 177.122 176.300 -0.185 0.000 0.943 116 R CA 0.590 56.638 56.100 -0.087 0.000 1.081 116 R CB -0.329 29.938 30.300 -0.055 0.000 1.166 116 R HN 0.558 nan 8.270 nan 0.000 0.534 117 G N 0.514 109.122 108.800 -0.320 0.000 2.341 117 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.292 117 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.292 117 G C 0.740 175.102 174.900 -0.897 0.000 1.021 117 G CA 0.470 45.082 45.100 -0.815 0.000 0.905 117 G HN 0.670 nan 8.290 nan 0.000 0.508 118 G N -1.739 106.802 108.800 -0.431 0.000 2.168 118 G HA2 0.005 3.965 3.960 -0.000 0.000 0.263 118 G HA3 0.005 3.965 3.960 -0.000 0.000 0.263 118 G C 0.996 175.905 174.900 0.015 0.000 0.977 118 G CA 1.487 46.587 45.100 0.000 0.000 0.659 118 G HN 2.445 nan 8.290 nan 0.000 0.533 119 S N -0.535 115.123 115.700 -0.070 0.000 2.600 119 S HA 0.435 4.904 4.470 -0.000 0.000 0.265 119 S C 0.597 175.193 174.600 -0.007 0.000 1.325 119 S CA 0.873 59.056 58.200 -0.029 0.000 1.002 119 S CB 1.371 64.540 63.200 -0.051 0.000 0.921 119 S HN 1.366 nan 8.310 nan 0.000 0.554 120 D N -0.127 120.271 120.400 -0.004 0.000 2.737 120 D HA -0.210 4.430 4.640 -0.000 0.000 0.233 120 D C -0.496 175.787 176.300 -0.028 0.000 1.155 120 D CA 1.193 55.181 54.000 -0.019 0.000 0.667 120 D CB -1.806 38.974 40.800 -0.033 0.000 1.060 120 D HN 0.824 nan 8.370 nan 0.000 0.427 121 D N -0.795 119.609 120.400 0.006 0.000 2.472 121 D HA 0.033 4.672 4.640 -0.000 0.000 0.237 121 D C 1.916 178.122 176.300 -0.156 0.000 1.141 121 D CA -0.113 53.874 54.000 -0.022 0.000 0.875 121 D CB 0.502 41.346 40.800 0.074 0.000 1.192 121 D HN 0.238 nan 8.370 nan 0.000 0.450 122 L N 2.764 123.815 121.223 -0.287 0.000 2.187 122 L HA -0.194 4.146 4.340 -0.000 0.000 0.213 122 L C 1.505 177.957 176.870 -0.697 0.000 1.100 122 L CA 0.999 55.537 54.840 -0.503 0.000 0.765 122 L CB -0.523 41.156 42.059 -0.634 0.000 0.904 122 L HN 0.638 nan 8.230 nan 0.000 0.437 123 H N -2.586 116.261 119.070 -0.373 0.000 2.657 123 H HA 0.133 4.689 4.556 -0.000 0.000 0.262 123 H C 1.647 176.928 175.328 -0.079 0.000 0.965 123 H CA 0.402 56.218 56.048 -0.387 0.000 1.184 123 H CB 0.406 29.618 29.762 -0.917 0.000 1.443 123 H HN 0.192 nan 8.280 nan 0.000 0.462 124 F N 1.155 121.136 119.950 0.052 0.000 2.746 124 F HA 0.298 4.825 4.527 0.001 0.000 0.297 124 F C 1.927 177.727 175.800 0.000 0.000 1.113 124 F CA 0.369 58.387 58.000 0.031 0.000 1.367 124 F CB -0.296 38.692 39.000 -0.019 0.000 1.111 124 F HN 0.259 nan 8.300 nan 0.000 0.590 125 G N 0.944 109.825 108.800 0.135 0.000 2.591 125 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.298 125 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.298 125 G C 0.465 175.412 174.900 0.078 0.000 1.195 125 G CA 0.692 45.833 45.100 0.068 0.000 0.989 125 G HN 0.236 nan 8.290 nan 0.000 0.551 126 D N 1.613 122.046 120.400 0.054 0.000 2.424 126 D HA 0.357 4.997 4.640 -0.000 0.000 0.220 126 D C 2.013 178.331 176.300 0.030 0.000 1.150 126 D CA 1.047 55.068 54.000 0.035 0.000 0.831 126 D CB -0.282 40.527 40.800 0.016 0.000 0.981 126 D HN 0.617 nan 8.370 nan 0.000 0.500 127 G N 0.378 109.202 108.800 0.039 0.000 2.443 127 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.219 127 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.219 127 G C 0.802 175.648 174.900 -0.090 0.000 1.131 127 G CA 0.274 45.369 45.100 -0.009 0.000 0.775 127 G HN 0.288 nan 8.290 nan 0.000 0.547 128 I N 1.888 122.383 120.570 -0.125 0.000 2.583 128 I HA 0.277 4.447 4.170 -0.000 0.000 0.276 128 I C -0.366 175.721 176.117 -0.050 0.000 1.089 128 I CA -0.473 60.636 61.300 -0.318 0.000 1.103 128 I CB 1.622 39.176 38.000 -0.744 0.000 1.209 128 I HN 0.049 nan 8.210 nan 0.000 0.484 129 T N 1.465 116.038 114.554 0.030 0.000 2.907 129 T HA 0.831 5.181 4.350 -0.000 0.000 0.290 129 T C -0.793 174.026 174.700 0.199 0.000 1.066 129 T CA -0.669 61.470 62.100 0.066 0.000 1.012 129 T CB 2.522 71.374 68.868 -0.026 0.000 1.184 129 T HN 0.440 nan 8.240 nan 0.000 0.522 130 Y N -2.996 117.346 120.300 0.070 0.000 2.689 130 Y HA 0.744 5.293 4.550 -0.001 0.000 0.333 130 Y C -3.399 172.539 175.900 0.063 0.000 1.208 130 Y CA -2.916 55.232 58.100 0.080 0.000 1.055 130 Y CB -0.212 38.308 38.460 0.101 0.000 1.304 130 Y HN 0.486 nan 8.280 nan 0.000 0.455 131 P HA 0.186 nan 4.420 nan 0.000 0.267 131 P C -2.563 174.777 177.300 0.067 0.000 1.205 131 P CA -0.567 62.587 63.100 0.090 0.000 0.765 131 P CB 0.288 32.062 31.700 0.125 0.000 0.828 132 P HA 0.327 nan 4.420 nan 0.000 0.274 132 P C -1.083 176.249 177.300 0.053 0.000 1.231 132 P CA -0.084 62.995 63.100 -0.034 0.000 0.790 132 P CB 0.852 32.518 31.700 -0.057 0.000 0.951 133 A N 1.860 124.727 122.820 0.079 0.000 2.539 133 A HA 0.600 4.919 4.320 -0.000 0.000 0.296 133 A C -0.963 176.654 177.584 0.055 0.000 1.073 133 A CA -0.665 51.416 52.037 0.073 0.000 0.700 133 A CB 1.015 20.076 19.000 0.101 0.000 1.296 133 A HN 0.545 nan 8.150 nan 0.000 0.405 134 N N -0.352 118.370 118.700 0.037 0.000 2.384 134 N HA 0.658 5.397 4.740 -0.000 0.000 0.301 134 N C -0.100 175.427 175.510 0.028 0.000 1.133 134 N CA -0.074 52.994 53.050 0.030 0.000 0.853 134 N CB 1.822 40.320 38.487 0.019 0.000 1.241 134 N HN 0.973 nan 8.380 nan 0.000 0.502 135 A N 0.446 123.284 122.820 0.030 0.000 2.371 135 A HA 0.155 4.475 4.320 -0.000 0.000 0.257 135 A C 0.208 177.803 177.584 0.019 0.000 1.089 135 A CA -0.104 51.950 52.037 0.027 0.000 0.794 135 A CB 0.244 19.267 19.000 0.038 0.000 1.029 135 A HN 0.799 nan 8.150 nan 0.000 0.488 136 D N 0.003 120.410 120.400 0.012 0.000 2.301 136 D HA 0.060 4.700 4.640 -0.000 0.000 0.206 136 D C 0.636 176.944 176.300 0.014 0.000 0.979 136 D CA 0.803 54.806 54.000 0.007 0.000 0.874 136 D CB 0.423 41.219 40.800 -0.006 0.000 0.968 136 D HN 0.589 nan 8.370 nan 0.000 0.510 137 R N 0.870 121.384 120.500 0.023 0.000 2.574 137 R HA 0.315 4.655 4.340 -0.000 0.000 0.288 137 R C -1.458 174.878 176.300 0.061 0.000 1.004 137 R CA -0.526 55.596 56.100 0.037 0.000 0.895 137 R CB 1.677 31.997 30.300 0.033 0.000 1.191 137 R HN -0.228 nan 8.270 nan 0.000 0.444 138 I N 6.021 126.630 120.570 0.066 0.000 2.331 138 I HA 0.243 4.413 4.170 -0.000 0.000 0.292 138 I C 0.435 176.622 176.117 0.117 0.000 0.998 138 I CA -0.598 60.754 61.300 0.086 0.000 1.267 138 I CB 1.330 39.370 38.000 0.067 0.000 1.386 138 I HN 0.462 nan 8.210 nan 0.000 0.476 139 V N 5.002 125.019 119.914 0.172 0.000 2.769 139 V HA 0.648 4.768 4.120 -0.000 0.000 0.312 139 V C -0.013 176.234 176.094 0.256 0.000 1.058 139 V CA -0.899 61.522 62.300 0.201 0.000 0.952 139 V CB 2.335 34.323 31.823 0.276 0.000 1.019 139 V HN 0.561 nan 8.190 nan 0.000 0.445 140 M N 1.697 121.376 119.600 0.131 0.000 2.573 140 M HA 0.464 4.944 4.480 -0.000 0.000 0.309 140 M C -0.328 175.730 176.300 -0.404 0.000 1.202 140 M CA -0.453 54.847 55.300 0.000 0.000 0.975 140 M CB 1.138 33.704 32.600 -0.056 0.000 1.600 140 M HN 0.943 nan 8.290 nan 0.000 0.479 141 D N 0.524 120.298 120.400 -1.043 0.000 2.493 141 D HA 0.275 4.915 4.640 -0.000 0.000 0.240 141 D C 1.168 177.106 176.300 -0.604 0.000 1.142 141 D CA 1.859 55.025 54.000 -1.389 0.000 0.872 141 D CB 0.524 40.542 40.800 -1.304 0.000 1.173 141 D HN 0.815 nan 8.370 nan 0.000 0.467 142 G N 3.146 111.637 108.800 -0.515 0.000 2.184 142 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.264 142 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.264 142 G C 0.437 175.209 174.900 -0.213 0.000 0.975 142 G CA 0.559 45.450 45.100 -0.348 0.000 0.642 142 G HN 0.649 nan 8.290 nan 0.000 0.536 143 E N 0.280 120.380 120.200 -0.168 0.000 2.383 143 E HA 0.469 4.819 4.350 -0.000 0.000 0.264 143 E C 0.849 177.482 176.600 0.055 0.000 1.050 143 E CA -0.066 56.312 56.400 -0.036 0.000 0.896 143 E CB 1.037 30.747 29.700 0.017 0.000 0.982 143 E HN 0.849 nan 8.360 nan 0.000 0.424 144 V N 2.303 122.272 119.914 0.092 0.000 2.630 144 V HA 0.622 4.742 4.120 -0.000 0.000 0.305 144 V C -0.308 175.906 176.094 0.200 0.000 1.046 144 V CA -0.691 61.714 62.300 0.174 0.000 0.934 144 V CB 1.313 33.209 31.823 0.122 0.000 1.003 144 V HN 0.582 nan 8.190 nan 0.000 0.451 145 I N 2.825 123.562 120.570 0.278 0.000 2.465 145 I HA 0.491 4.661 4.170 -0.000 0.000 0.291 145 I C -0.181 176.079 176.117 0.238 0.000 1.014 145 I CA -0.306 61.116 61.300 0.203 0.000 1.093 145 I CB 2.369 40.448 38.000 0.133 0.000 1.267 145 I HN 0.710 nan 8.210 nan 0.000 0.431 146 T N 5.530 120.172 114.554 0.147 0.000 2.771 146 T HA 0.539 4.889 4.350 -0.000 0.000 0.281 146 T C -0.356 174.405 174.700 0.102 0.000 0.982 146 T CA -0.512 61.663 62.100 0.125 0.000 0.978 146 T CB 1.655 70.564 68.868 0.068 0.000 0.930 146 T HN 0.215 nan 8.240 nan 0.000 0.447 147 V N 2.382 122.374 119.914 0.130 0.000 2.447 147 V HA 0.613 4.733 4.120 -0.000 0.000 0.292 147 V C 0.900 177.015 176.094 0.035 0.000 1.021 147 V CA -0.762 61.584 62.300 0.077 0.000 0.850 147 V CB 1.089 32.961 31.823 0.083 0.000 1.005 147 V HN 1.196 nan 8.190 nan 0.000 0.426 148 G N 3.539 112.341 108.800 0.002 0.000 2.366 148 G HA2 0.054 4.014 3.960 -0.000 0.000 0.299 148 G HA3 0.054 4.014 3.960 -0.000 0.000 0.299 148 G C 1.192 176.069 174.900 -0.038 0.000 1.020 148 G CA 0.697 45.782 45.100 -0.024 0.000 1.026 148 G HN 2.389 nan 8.290 nan 0.000 0.512 149 G N -1.528 107.260 108.800 -0.021 0.000 2.166 149 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.260 149 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.260 149 G C 0.407 175.275 174.900 -0.053 0.000 0.986 149 G CA 0.578 45.663 45.100 -0.026 0.000 0.683 149 G HN 1.363 nan 8.290 nan 0.000 0.527 150 I N 0.894 121.417 120.570 -0.079 0.000 2.321 150 I HA 0.363 4.533 4.170 -0.000 0.000 0.291 150 I C 0.372 176.353 176.117 -0.227 0.000 0.998 150 I CA -0.951 60.234 61.300 -0.191 0.000 1.227 150 I CB 1.716 39.547 38.000 -0.283 0.000 1.368 150 I HN -0.146 nan 8.210 nan 0.000 0.466 151 V N 7.272 127.067 119.914 -0.199 0.000 2.383 151 V HA 0.311 4.431 4.120 -0.000 0.000 0.275 151 V C -0.312 175.708 176.094 -0.123 0.000 1.036 151 V CA -0.395 61.869 62.300 -0.061 0.000 0.889 151 V CB 0.689 32.528 31.823 0.026 0.000 0.985 151 V HN 0.351 nan 8.190 nan 0.000 0.459 152 F N 2.250 122.308 119.950 0.180 0.000 2.420 152 F HA 0.571 5.098 4.527 -0.000 0.000 0.342 152 F C 0.784 176.847 175.800 0.438 0.000 1.113 152 F CA -0.352 57.841 58.000 0.322 0.000 1.059 152 F CB 1.785 40.848 39.000 0.106 0.000 1.128 152 F HN 0.340 nan 8.300 nan 0.000 0.475 153 T N 2.620 117.557 114.554 0.638 0.000 2.807 153 T HA 0.678 5.027 4.350 -0.000 0.000 0.279 153 T C -0.305 174.466 174.700 0.118 0.000 0.993 153 T CA -0.671 61.610 62.100 0.302 0.000 0.970 153 T CB 1.474 70.390 68.868 0.080 0.000 0.950 153 T HN 0.689 nan 8.240 nan 0.000 0.441 154 A N 3.242 125.880 122.820 -0.302 0.000 2.328 154 A HA 0.554 4.874 4.320 -0.000 0.000 0.284 154 A C -0.307 176.925 177.584 -0.588 0.000 1.160 154 A CA -0.584 50.991 52.037 -0.770 0.000 0.818 154 A CB 0.223 18.797 19.000 -0.710 0.000 1.087 154 A HN 0.957 nan 8.150 nan 0.000 0.504 155 H N 2.995 121.923 119.070 -0.237 0.000 2.860 155 H HA 0.273 4.829 4.556 -0.000 0.000 0.312 155 H C -1.129 174.226 175.328 0.045 0.000 0.995 155 H CA -0.576 55.411 56.048 -0.102 0.000 1.311 155 H CB 0.712 30.441 29.762 -0.054 0.000 1.478 155 H HN 0.513 nan 8.280 nan 0.000 0.508 156 F N 3.767 123.654 119.950 -0.105 0.000 2.518 156 F HA 0.058 4.586 4.527 0.000 0.000 0.359 156 F C 1.311 177.060 175.800 -0.086 0.000 1.118 156 F CA -0.616 57.319 58.000 -0.110 0.000 1.287 156 F CB 0.356 39.296 39.000 -0.099 0.000 1.132 156 F HN 0.534 nan 8.300 nan 0.000 0.587 157 M N 1.592 121.228 119.600 0.060 0.000 3.600 157 M HA 0.632 5.111 4.480 -0.000 0.000 0.397 157 M C -0.474 175.739 176.300 -0.144 0.000 1.860 157 M CA -0.643 54.625 55.300 -0.053 0.000 0.514 157 M CB 0.640 33.204 32.600 -0.061 0.000 1.473 157 M HN 0.361 nan 8.290 nan 0.000 0.485 158 A N 0.669 123.422 122.820 -0.111 0.000 2.587 158 A HA 0.592 4.912 4.320 -0.000 0.000 0.233 158 A C 1.117 178.525 177.584 -0.293 0.000 1.049 158 A CA 1.323 53.287 52.037 -0.121 0.000 0.754 158 A CB -0.236 18.762 19.000 -0.004 0.000 0.977 158 A HN 1.284 nan 8.150 nan 0.000 0.509 159 G N 0.200 108.834 108.800 -0.276 0.000 4.142 159 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.131 159 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.131 159 G C 0.975 175.732 174.900 -0.238 0.000 2.153 159 G CA 0.898 45.556 45.100 -0.737 0.000 0.993 159 G HN 1.033 nan 8.290 nan 0.000 0.294 160 H N 1.892 120.761 119.070 -0.336 0.000 2.353 160 H HA 0.117 4.673 4.556 -0.000 0.000 0.298 160 H C 1.493 176.898 175.328 0.127 0.000 1.103 160 H CA 2.999 59.096 56.048 0.082 0.000 1.293 160 H CB 0.026 29.715 29.762 -0.120 0.000 1.372 160 H HN 0.679 nan 8.280 nan 0.000 0.501 161 T N -4.837 109.696 114.554 -0.034 0.000 2.906 161 T HA 0.286 4.636 4.350 -0.000 0.000 0.295 161 T C -2.125 172.566 174.700 -0.014 0.000 1.075 161 T CA -1.855 60.222 62.100 -0.039 0.000 1.005 161 T CB 2.105 70.896 68.868 -0.129 0.000 1.136 161 T HN -0.187 nan 8.240 nan 0.000 0.498 162 P HA 0.044 nan 4.420 nan 0.000 0.217 162 P C 1.368 178.570 177.300 -0.164 0.000 1.148 162 P CA 1.269 64.279 63.100 -0.150 0.000 0.828 162 P CB -0.183 31.348 31.700 -0.281 0.000 0.783 163 G N -1.792 106.908 108.800 -0.166 0.000 3.189 163 G HA2 0.029 3.989 3.960 -0.000 0.000 0.225 163 G HA3 0.029 3.989 3.960 -0.000 0.000 0.225 163 G C 0.207 174.971 174.900 -0.228 0.000 1.159 163 G CA -0.020 44.930 45.100 -0.250 0.000 0.763 163 G HN 0.125 nan 8.290 nan 0.000 0.549 164 S N 0.913 116.526 115.700 -0.145 0.000 2.563 164 S HA 0.314 4.784 4.470 -0.000 0.000 0.294 164 S C 0.202 174.721 174.600 -0.135 0.000 1.279 164 S CA 0.507 58.652 58.200 -0.092 0.000 1.069 164 S CB 0.654 63.790 63.200 -0.106 0.000 0.828 164 S HN 0.252 nan 8.310 nan 0.000 0.497 165 T N 2.727 117.226 114.554 -0.091 0.000 2.886 165 T HA 0.610 4.960 4.350 -0.000 0.000 0.292 165 T C -0.313 174.325 174.700 -0.104 0.000 1.012 165 T CA -0.541 61.476 62.100 -0.137 0.000 0.982 165 T CB 1.658 70.367 68.868 -0.264 0.000 1.018 165 T HN 0.666 nan 8.240 nan 0.000 0.451 166 A N 2.402 125.183 122.820 -0.064 0.000 2.309 166 A HA 0.702 5.022 4.320 -0.000 0.000 0.298 166 A C -1.256 176.365 177.584 0.063 0.000 1.165 166 A CA -0.629 51.426 52.037 0.031 0.000 0.821 166 A CB 0.416 19.440 19.000 0.040 0.000 1.102 166 A HN 0.867 nan 8.150 nan 0.000 0.500 167 W N 1.078 122.615 121.300 0.395 0.000 2.532 167 W HA 0.529 5.189 4.660 -0.000 0.000 0.321 167 W C 0.261 177.184 176.519 0.674 0.000 1.037 167 W CA -0.128 57.557 57.345 0.566 0.000 1.220 167 W CB 2.352 32.162 29.460 0.582 0.000 1.361 167 W HN 0.816 nan 8.180 nan 0.000 0.468 168 T N 0.269 115.361 114.554 0.896 0.000 2.887 168 T HA 0.832 5.182 4.350 -0.000 0.000 0.288 168 T C -1.079 174.041 174.700 0.700 0.000 1.021 168 T CA -0.683 61.773 62.100 0.593 0.000 1.000 168 T CB 1.415 70.491 68.868 0.347 0.000 1.034 168 T HN 0.598 nan 8.240 nan 0.000 0.467 169 W N -0.261 121.117 121.300 0.129 0.000 3.066 169 W HA 0.653 5.313 4.660 -0.000 0.000 0.330 169 W C -1.797 174.693 176.519 -0.047 0.000 1.253 169 W CA -1.138 56.160 57.345 -0.077 0.000 1.187 169 W CB 0.577 29.778 29.460 -0.432 0.000 1.434 169 W HN 0.645 nan 8.180 nan 0.000 0.572 170 T N 2.367 116.960 114.554 0.064 0.000 2.770 170 T HA 0.289 4.639 4.350 -0.000 0.000 0.283 170 T C -1.115 173.633 174.700 0.081 0.000 0.988 170 T CA -0.189 61.903 62.100 -0.013 0.000 0.957 170 T CB 1.395 70.267 68.868 0.007 0.000 0.930 170 T HN 0.485 nan 8.240 nan 0.000 0.443 171 D N 1.262 121.689 120.400 0.045 0.000 2.624 171 D HA 0.667 5.307 4.640 -0.000 0.000 0.257 171 D C -0.124 176.222 176.300 0.076 0.000 1.167 171 D CA -0.223 53.868 54.000 0.152 0.000 1.086 171 D CB 1.901 42.821 40.800 0.201 0.000 1.210 171 D HN 0.594 nan 8.370 nan 0.000 0.631 172 T N -2.042 112.554 114.554 0.070 0.000 2.883 172 T HA 0.799 5.149 4.350 -0.000 0.000 0.296 172 T C -0.703 173.978 174.700 -0.032 0.000 1.117 172 T CA -0.935 61.175 62.100 0.017 0.000 1.006 172 T CB 2.396 71.287 68.868 0.040 0.000 1.191 172 T HN 0.519 nan 8.240 nan 0.000 0.508 173 R N 0.821 121.301 120.500 -0.035 0.000 2.579 173 R HA 0.429 4.769 4.340 -0.000 0.000 0.260 173 R C -1.059 175.219 176.300 -0.037 0.000 1.103 173 R CA -0.393 55.676 56.100 -0.051 0.000 0.942 173 R CB 0.688 30.955 30.300 -0.056 0.000 1.251 173 R HN 0.737 nan 8.270 nan 0.000 0.450 174 N N 2.635 121.312 118.700 -0.038 0.000 2.707 174 N HA -0.216 4.524 4.740 -0.000 0.000 0.253 174 N C 0.594 176.093 175.510 -0.018 0.000 0.998 174 N CA 1.979 55.013 53.050 -0.027 0.000 0.751 174 N CB -1.077 37.395 38.487 -0.026 0.000 0.920 174 N HN 1.120 nan 8.380 nan 0.000 0.539 175 G N -1.909 106.882 108.800 -0.016 0.000 2.189 175 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.267 175 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.267 175 G C 0.077 174.975 174.900 -0.003 0.000 0.975 175 G CA 1.083 46.180 45.100 -0.006 0.000 0.644 175 G HN 0.507 nan 8.290 nan 0.000 0.537 176 K N 0.157 120.552 120.400 -0.007 0.000 2.395 176 K HA 0.499 4.819 4.320 -0.000 0.000 0.247 176 K C -2.822 173.775 176.600 -0.004 0.000 0.973 176 K CA -2.096 54.189 56.287 -0.005 0.000 0.828 176 K CB 2.398 34.893 32.500 -0.008 0.000 1.272 176 K HN -0.102 nan 8.250 nan 0.000 0.439 177 P HA 0.052 nan 4.420 nan 0.000 0.266 177 P C -0.843 176.446 177.300 -0.017 0.000 1.195 177 P CA -0.225 62.873 63.100 -0.002 0.000 0.768 177 P CB 0.456 32.157 31.700 0.000 0.000 0.838 178 V N 5.049 124.947 119.914 -0.028 0.000 2.409 178 V HA 0.311 4.431 4.120 -0.000 0.000 0.290 178 V C 0.361 176.394 176.094 -0.100 0.000 1.017 178 V CA -0.626 61.641 62.300 -0.055 0.000 0.841 178 V CB 1.447 33.237 31.823 -0.055 0.000 1.003 178 V HN 0.404 nan 8.190 nan 0.000 0.426 179 R N 4.995 125.436 120.500 -0.098 0.000 2.220 179 R HA 0.527 4.867 4.340 -0.000 0.000 0.340 179 R C -0.601 175.572 176.300 -0.211 0.000 1.076 179 R CA -0.114 55.905 56.100 -0.135 0.000 0.920 179 R CB 0.631 30.888 30.300 -0.072 0.000 1.062 179 R HN 0.605 nan 8.270 nan 0.000 0.469 180 I N 2.178 122.495 120.570 -0.422 0.000 2.365 180 I HA 0.293 4.463 4.170 -0.000 0.000 0.291 180 I C 0.264 176.080 176.117 -0.501 0.000 1.004 180 I CA -0.401 60.554 61.300 -0.575 0.000 1.311 180 I CB 1.649 38.993 38.000 -1.093 0.000 1.401 180 I HN 0.568 nan 8.210 nan 0.000 0.491 181 A N 6.409 129.082 122.820 -0.245 0.000 2.285 181 A HA 0.370 4.690 4.320 -0.000 0.000 0.310 181 A C -1.108 176.522 177.584 0.076 0.000 1.266 181 A CA -0.367 51.631 52.037 -0.065 0.000 0.832 181 A CB 0.384 19.363 19.000 -0.035 0.000 1.163 181 A HN 0.591 nan 8.150 nan 0.000 0.499 182 Y N 3.295 123.641 120.300 0.077 0.000 2.691 182 Y HA 0.518 5.068 4.550 -0.000 0.000 0.338 182 Y C 0.417 176.431 175.900 0.191 0.000 1.148 182 Y CA -1.308 56.905 58.100 0.188 0.000 1.430 182 Y CB -0.012 38.718 38.460 0.450 0.000 1.303 182 Y HN 0.775 nan 8.280 nan 0.000 0.499 183 A N 4.309 127.120 122.820 -0.015 0.000 2.331 183 A HA 0.322 4.642 4.320 -0.000 0.000 0.283 183 A C 0.011 177.507 177.584 -0.147 0.000 1.142 183 A CA -0.617 51.409 52.037 -0.018 0.000 0.812 183 A CB 0.207 19.297 19.000 0.151 0.000 1.074 183 A HN 0.692 nan 8.150 nan 0.000 0.497 184 D N 1.157 121.499 120.400 -0.097 0.000 2.363 184 D HA 0.245 4.885 4.640 -0.000 0.000 0.240 184 D C 0.403 176.716 176.300 0.021 0.000 1.236 184 D CA 0.351 54.284 54.000 -0.111 0.000 0.927 184 D CB 0.612 41.376 40.800 -0.060 0.000 1.150 184 D HN 0.428 nan 8.370 nan 0.000 0.458 185 S N 0.406 116.070 115.700 -0.060 0.000 2.558 185 S HA 0.070 4.540 4.470 -0.000 0.000 0.288 185 S C 0.787 175.386 174.600 -0.002 0.000 1.318 185 S CA -0.097 58.069 58.200 -0.058 0.000 1.056 185 S CB 0.289 63.206 63.200 -0.470 0.000 0.853 185 S HN 0.365 nan 8.310 nan 0.000 0.505 186 L N 1.942 123.246 121.223 0.135 0.000 3.014 186 L HA 0.159 4.499 4.340 -0.000 0.000 0.263 186 L C 0.795 177.888 176.870 0.372 0.000 1.207 186 L CA -0.221 54.740 54.840 0.202 0.000 1.017 186 L CB 0.102 42.220 42.059 0.099 0.000 1.360 186 L HN 0.660 nan 8.230 nan 0.000 0.560 187 S N 0.102 115.977 115.700 0.293 0.000 2.632 187 S HA 0.645 5.115 4.470 -0.000 0.000 0.267 187 S C 0.308 175.067 174.600 0.264 0.000 1.276 187 S CA -0.144 58.213 58.200 0.261 0.000 0.998 187 S CB 2.058 65.367 63.200 0.181 0.000 0.953 187 S HN 0.160 nan 8.310 nan 0.000 0.547 188 A N 1.541 124.303 122.820 -0.097 0.000 3.355 188 A HA 0.483 4.803 4.320 -0.000 0.000 0.290 188 A C -2.832 174.248 177.584 -0.839 0.000 0.973 188 A CA -1.359 50.200 52.037 -0.796 0.000 0.933 188 A CB 0.299 19.057 19.000 -0.403 0.000 1.138 188 A HN 0.666 nan 8.150 nan 0.000 0.490 189 P HA 0.248 nan 4.420 nan 0.000 0.269 189 P C 1.023 178.389 177.300 0.110 0.000 1.263 189 P CA 1.616 64.663 63.100 -0.088 0.000 0.813 189 P CB 0.497 32.290 31.700 0.154 0.000 0.868 190 G N 2.789 111.643 108.800 0.091 0.000 2.162 190 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.260 190 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.260 190 G C -0.018 175.051 174.900 0.281 0.000 0.976 190 G CA -0.270 44.942 45.100 0.188 0.000 0.655 190 G HN 0.383 nan 8.290 nan 0.000 0.533 191 Y N 0.507 120.780 120.300 -0.046 0.000 2.397 191 Y HA 0.395 4.944 4.550 -0.000 0.000 0.335 191 Y C 1.036 176.902 175.900 -0.056 0.000 1.213 191 Y CA -1.079 56.934 58.100 -0.144 0.000 1.391 191 Y CB 0.550 38.761 38.460 -0.416 0.000 1.293 191 Y HN 0.360 nan 8.280 nan 0.000 0.557 192 Q N 3.307 123.215 119.800 0.180 0.000 2.337 192 Q HA 0.236 4.576 4.340 -0.000 0.000 0.255 192 Q C -0.187 175.861 176.000 0.080 0.000 0.997 192 Q CA -0.099 55.763 55.803 0.097 0.000 0.925 192 Q CB 0.351 29.143 28.738 0.089 0.000 1.212 192 Q HN 0.872 nan 8.270 nan 0.000 0.436 193 L N 2.484 123.705 121.223 -0.004 0.000 2.168 193 L HA 0.056 4.396 4.340 -0.000 0.000 0.203 193 L C 0.633 177.496 176.870 -0.010 0.000 1.078 193 L CA 0.552 55.370 54.840 -0.037 0.000 0.780 193 L CB 0.023 41.952 42.059 -0.218 0.000 0.939 193 L HN 0.615 nan 8.230 nan 0.000 0.451 194 Q N 0.263 120.050 119.800 -0.021 0.000 2.241 194 Q HA 0.386 4.725 4.340 -0.000 0.000 0.254 194 Q C 0.590 176.593 176.000 0.005 0.000 0.917 194 Q CA 0.063 55.863 55.803 -0.006 0.000 0.919 194 Q CB 1.459 30.186 28.738 -0.018 0.000 1.237 194 Q HN 0.319 nan 8.270 nan 0.000 0.434 195 G N 2.781 111.585 108.800 0.007 0.000 2.356 195 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.296 195 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.296 195 G C -0.168 174.736 174.900 0.007 0.000 1.022 195 G CA 0.167 45.268 45.100 0.002 0.000 0.961 195 G HN 0.609 nan 8.290 nan 0.000 0.510 196 N N 0.520 119.231 118.700 0.019 0.000 2.411 196 N HA 0.286 5.025 4.740 -0.000 0.000 0.259 196 N C -0.423 175.097 175.510 0.017 0.000 1.103 196 N CA -1.930 51.140 53.050 0.032 0.000 0.954 196 N CB 1.490 40.024 38.487 0.078 0.000 1.085 196 N HN 0.102 nan 8.380 nan 0.000 0.485 197 P HA -0.032 nan 4.420 nan 0.000 0.223 197 P C 0.770 178.054 177.300 -0.026 0.000 1.151 197 P CA 0.795 63.883 63.100 -0.018 0.000 0.787 197 P CB 0.541 32.228 31.700 -0.021 0.000 0.788 198 R N -1.976 118.504 120.500 -0.032 0.000 2.276 198 R HA 0.073 4.413 4.340 -0.000 0.000 0.196 198 R C 0.179 176.466 176.300 -0.021 0.000 0.961 198 R CA 0.399 56.458 56.100 -0.069 0.000 1.024 198 R CB -0.329 29.887 30.300 -0.140 0.000 0.940 198 R HN 0.232 nan 8.270 nan 0.000 0.480 199 Y N 0.356 120.596 120.300 -0.101 0.000 2.520 199 Y HA 0.333 4.883 4.550 -0.000 0.000 0.339 199 Y C -2.281 173.588 175.900 -0.051 0.000 1.113 199 Y CA -3.542 54.522 58.100 -0.059 0.000 1.255 199 Y CB 1.401 39.849 38.460 -0.020 0.000 1.099 199 Y HN -0.131 nan 8.280 nan 0.000 0.628 200 P HA -0.102 nan 4.420 nan 0.000 0.218 200 P C 0.636 177.825 177.300 -0.186 0.000 1.149 200 P CA 1.766 64.788 63.100 -0.130 0.000 0.817 200 P CB 0.282 31.789 31.700 -0.321 0.000 0.785 201 H N -1.694 117.507 119.070 0.219 0.000 2.488 201 H HA 0.211 4.767 4.556 -0.000 0.000 0.294 201 H C 1.590 176.941 175.328 0.038 0.000 1.088 201 H CA -0.321 55.811 56.048 0.140 0.000 1.086 201 H CB -0.509 29.343 29.762 0.149 0.000 1.569 201 H HN 0.120 nan 8.280 nan 0.000 0.548 202 L N 0.198 121.344 121.223 -0.129 0.000 1.990 202 L HA -0.192 4.147 4.340 -0.000 0.000 0.213 202 L C 1.894 178.739 176.870 -0.042 0.000 1.072 202 L CA 1.497 55.996 54.840 -0.568 0.000 0.755 202 L CB -0.203 41.535 42.059 -0.535 0.000 0.889 202 L HN 0.180 nan 8.230 nan 0.000 0.432 203 I N -0.231 120.389 120.570 0.083 0.000 2.163 203 I HA -0.334 3.836 4.170 -0.000 0.000 0.243 203 I C 2.482 178.642 176.117 0.072 0.000 1.085 203 I CA 1.708 63.118 61.300 0.185 0.000 1.347 203 I CB -0.473 37.653 38.000 0.209 0.000 1.044 203 I HN 0.355 nan 8.210 nan 0.000 0.408 204 E N 0.649 120.895 120.200 0.075 0.000 2.085 204 E HA -0.250 4.099 4.350 -0.000 0.000 0.194 204 E C 1.747 178.323 176.600 -0.040 0.000 0.994 204 E CA 1.496 57.912 56.400 0.028 0.000 0.801 204 E CB -0.083 29.646 29.700 0.049 0.000 0.743 204 E HN 0.463 nan 8.360 nan 0.000 0.453 205 D N -0.221 120.167 120.400 -0.019 0.000 2.097 205 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 205 D C 1.723 177.851 176.300 -0.286 0.000 0.984 205 D CA 1.017 54.968 54.000 -0.081 0.000 0.826 205 D CB -0.381 40.441 40.800 0.036 0.000 0.973 205 D HN 0.201 nan 8.370 nan 0.000 0.460 206 Y N 1.257 121.269 120.300 -0.482 0.000 2.165 206 Y HA -0.142 4.407 4.550 -0.000 0.000 0.286 206 Y C 2.555 177.653 175.900 -1.336 0.000 1.155 206 Y CA 1.334 58.851 58.100 -0.972 0.000 1.164 206 Y CB -0.009 37.657 38.460 -1.324 0.000 0.978 206 Y HN -0.091 nan 8.280 nan 0.000 0.513 207 R N -0.369 119.760 120.500 -0.619 0.000 2.081 207 R HA -0.201 4.139 4.340 -0.000 0.000 0.235 207 R C 2.365 178.505 176.300 -0.266 0.000 1.131 207 R CA 1.588 57.469 56.100 -0.365 0.000 0.960 207 R CB -0.410 29.851 30.300 -0.066 0.000 0.856 207 R HN 0.312 nan 8.270 nan 0.000 0.436 208 R N 0.506 120.870 120.500 -0.226 0.000 2.096 208 R HA -0.077 4.263 4.340 -0.000 0.000 0.235 208 R C 2.117 178.308 176.300 -0.181 0.000 1.127 208 R CA 1.721 57.734 56.100 -0.144 0.000 0.968 208 R CB -0.001 30.239 30.300 -0.099 0.000 0.861 208 R HN 0.073 nan 8.270 nan 0.000 0.440 209 S N 0.229 115.729 115.700 -0.334 0.000 2.383 209 S HA -0.078 4.392 4.470 -0.000 0.000 0.227 209 S C 1.442 175.918 174.600 -0.206 0.000 1.026 209 S CA 1.004 59.024 58.200 -0.299 0.000 0.981 209 S CB -0.237 62.713 63.200 -0.416 0.000 0.818 209 S HN 0.238 nan 8.310 nan 0.000 0.472 210 F N 2.172 122.045 119.950 -0.129 0.000 2.095 210 F HA -0.061 4.466 4.527 -0.000 0.000 0.298 210 F C 2.632 178.379 175.800 -0.088 0.000 1.104 210 F CA 0.351 58.275 58.000 -0.128 0.000 1.232 210 F CB -1.450 37.474 39.000 -0.127 0.000 0.987 210 F HN 0.188 nan 8.300 nan 0.000 0.475 211 A N -0.490 122.385 122.820 0.092 0.000 1.933 211 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 211 A C 2.278 179.873 177.584 0.018 0.000 1.175 211 A CA 2.222 54.287 52.037 0.046 0.000 0.628 211 A CB -1.336 17.679 19.000 0.025 0.000 0.814 211 A HN 0.378 nan 8.150 nan 0.000 0.444 212 T N -0.484 114.068 114.554 -0.004 0.000 2.777 212 T HA -0.100 4.250 4.350 -0.000 0.000 0.266 212 T C 1.886 176.578 174.700 -0.014 0.000 1.040 212 T CA 1.560 63.656 62.100 -0.007 0.000 1.141 212 T CB -0.339 68.524 68.868 -0.009 0.000 0.868 212 T HN 0.158 nan 8.240 nan 0.000 0.444 213 V N 1.490 121.406 119.914 0.004 0.000 2.358 213 V HA -0.145 3.975 4.120 -0.000 0.000 0.246 213 V C 2.597 178.707 176.094 0.027 0.000 1.047 213 V CA 1.705 64.019 62.300 0.024 0.000 1.035 213 V CB -0.600 31.255 31.823 0.054 0.000 0.658 213 V HN 0.371 nan 8.190 nan 0.000 0.452 214 R N 0.513 121.031 120.500 0.030 0.000 2.117 214 R HA -0.180 4.160 4.340 -0.000 0.000 0.243 214 R C 1.853 178.159 176.300 0.010 0.000 1.143 214 R CA 1.873 57.988 56.100 0.024 0.000 0.968 214 R CB -0.294 30.021 30.300 0.025 0.000 0.863 214 R HN 0.501 nan 8.270 nan 0.000 0.444 215 A N 0.473 123.292 122.820 -0.002 0.000 2.308 215 A HA 0.249 4.569 4.320 -0.000 0.000 0.217 215 A C 0.629 178.193 177.584 -0.034 0.000 1.216 215 A CA -0.351 51.680 52.037 -0.010 0.000 0.864 215 A CB 0.078 19.078 19.000 -0.001 0.000 0.902 215 A HN 0.181 nan 8.150 nan 0.000 0.499 216 L N 1.395 122.578 121.223 -0.068 0.000 2.483 216 L HA 0.180 4.520 4.340 -0.000 0.000 0.275 216 L C -1.846 174.980 176.870 -0.074 0.000 1.220 216 L CA -1.545 53.211 54.840 -0.139 0.000 0.833 216 L CB 0.176 42.124 42.059 -0.185 0.000 1.102 216 L HN 0.147 nan 8.230 nan 0.000 0.490 217 P HA -0.004 nan 4.420 nan 0.000 0.270 217 P C -0.697 176.574 177.300 -0.048 0.000 1.242 217 P CA -0.125 62.956 63.100 -0.031 0.000 0.768 217 P CB 0.539 32.239 31.700 0.000 0.000 0.820 218 c N 4.757 123.334 118.600 -0.037 0.000 3.432 218 c HA 0.151 4.721 4.570 -0.000 0.000 0.242 218 c C 1.230 175.305 174.090 -0.025 0.000 1.152 218 c CA -0.480 55.828 56.329 -0.035 0.000 1.242 218 c CB -0.759 41.743 42.510 -0.014 0.000 1.802 218 c HN 0.524 nan 8.230 nan 0.000 0.577 219 D N 1.011 121.387 120.400 -0.039 0.000 2.117 219 D HA -0.005 4.635 4.640 -0.000 0.000 0.198 219 D C 0.695 176.987 176.300 -0.012 0.000 0.982 219 D CA 1.571 55.553 54.000 -0.029 0.000 0.828 219 D CB 0.411 41.187 40.800 -0.039 0.000 0.967 219 D HN 0.426 nan 8.370 nan 0.000 0.464 220 V N 1.543 121.448 119.914 -0.014 0.000 2.577 220 V HA 0.242 4.362 4.120 -0.000 0.000 0.303 220 V C -0.473 175.659 176.094 0.063 0.000 1.042 220 V CA -0.988 61.344 62.300 0.053 0.000 0.872 220 V CB 2.397 34.266 31.823 0.076 0.000 0.998 220 V HN -0.056 nan 8.190 nan 0.000 0.423 221 L N 6.505 127.812 121.223 0.141 0.000 2.307 221 L HA 0.752 5.092 4.340 -0.000 0.000 0.282 221 L C -0.851 176.150 176.870 0.218 0.000 1.051 221 L CA 0.353 55.267 54.840 0.123 0.000 0.804 221 L CB 1.132 43.242 42.059 0.083 0.000 1.197 221 L HN 0.570 nan 8.230 nan 0.000 0.431 222 L N 3.516 124.796 121.223 0.096 0.000 2.354 222 L HA 0.821 5.161 4.340 -0.000 0.000 0.264 222 L C -0.392 176.549 176.870 0.119 0.000 1.008 222 L CA -0.479 54.364 54.840 0.005 0.000 0.819 222 L CB 2.480 44.491 42.059 -0.079 0.000 1.339 222 L HN 0.791 nan 8.230 nan 0.000 0.420 223 T N -2.627 111.962 114.554 0.059 0.000 2.903 223 T HA 0.453 4.803 4.350 -0.000 0.000 0.299 223 T C -2.542 172.217 174.700 0.097 0.000 1.093 223 T CA -1.859 60.216 62.100 -0.042 0.000 1.002 223 T CB 2.227 70.945 68.868 -0.249 0.000 1.127 223 T HN 0.181 nan 8.240 nan 0.000 0.488 224 P HA -0.075 nan 4.420 nan 0.000 0.215 224 P C 0.244 177.454 177.300 -0.149 0.000 1.157 224 P CA 1.110 64.160 63.100 -0.083 0.000 0.868 224 P CB -0.028 31.344 31.700 -0.546 0.000 0.788 225 H N -0.844 118.225 119.070 -0.002 0.000 2.690 225 H HA 0.126 4.682 4.556 -0.000 0.000 0.289 225 H C -1.368 173.903 175.328 -0.095 0.000 1.089 225 H CA -1.776 54.223 56.048 -0.082 0.000 1.299 225 H CB 0.861 30.578 29.762 -0.076 0.000 1.405 225 H HN 0.148 nan 8.280 nan 0.000 0.463 226 P HA -0.159 nan 4.420 nan 0.000 0.217 226 P C 1.650 178.911 177.300 -0.064 0.000 1.148 226 P CA 1.209 64.181 63.100 -0.213 0.000 0.828 226 P CB 0.062 31.312 31.700 -0.750 0.000 0.783 227 G N 0.626 109.414 108.800 -0.020 0.000 2.475 227 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.220 227 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.220 227 G C 1.799 176.730 174.900 0.052 0.000 1.125 227 G CA 0.956 46.075 45.100 0.030 0.000 0.755 227 G HN 0.400 nan 8.290 nan 0.000 0.565 228 A N 0.761 123.617 122.820 0.061 0.000 2.015 228 A HA 0.109 4.429 4.320 -0.000 0.000 0.219 228 A C 2.408 179.994 177.584 0.003 0.000 1.163 228 A CA 2.112 54.201 52.037 0.086 0.000 0.646 228 A CB -0.254 18.826 19.000 0.134 0.000 0.806 228 A HN 0.791 nan 8.150 nan 0.000 0.448 229 S N -1.884 113.789 115.700 -0.046 0.000 2.593 229 S HA 0.182 4.652 4.470 -0.000 0.000 0.236 229 S C 0.429 175.073 174.600 0.073 0.000 0.991 229 S CA 0.152 58.331 58.200 -0.034 0.000 0.963 229 S CB -0.422 62.741 63.200 -0.061 0.000 0.865 229 S HN 0.505 nan 8.310 nan 0.000 0.488 230 N N 0.525 119.255 118.700 0.049 0.000 2.735 230 N HA -0.133 4.607 4.740 -0.000 0.000 0.248 230 N C -1.322 174.160 175.510 -0.046 0.000 1.083 230 N CA 0.651 53.701 53.050 -0.000 0.000 0.703 230 N CB -1.218 37.249 38.487 -0.032 0.000 1.005 230 N HN 0.645 nan 8.380 nan 0.000 0.550 231 W N 0.525 121.735 121.300 -0.149 0.000 2.303 231 W HA 0.303 4.963 4.660 -0.000 0.000 0.334 231 W C 0.738 177.116 176.519 -0.234 0.000 1.197 231 W CA 0.089 57.317 57.345 -0.196 0.000 1.262 231 W CB 0.647 29.918 29.460 -0.316 0.000 1.153 231 W HN 0.019 nan 8.180 nan 0.000 0.596 232 D N 1.771 122.220 120.400 0.081 0.000 2.378 232 D HA 0.099 4.739 4.640 -0.000 0.000 0.265 232 D C 0.248 176.670 176.300 0.204 0.000 1.229 232 D CA -0.540 53.496 54.000 0.060 0.000 0.914 232 D CB 0.155 40.977 40.800 0.037 0.000 1.140 232 D HN 0.214 nan 8.370 nan 0.000 0.516 233 Y N 1.771 122.200 120.300 0.216 0.000 2.384 233 Y HA -0.033 4.516 4.550 -0.000 0.000 0.289 233 Y C 2.294 178.277 175.900 0.139 0.000 1.152 233 Y CA 1.081 59.296 58.100 0.192 0.000 1.258 233 Y CB -0.626 37.911 38.460 0.128 0.000 0.979 233 Y HN 0.537 nan 8.280 nan 0.000 0.549 234 A N -0.673 122.300 122.820 0.254 0.000 2.238 234 A HA 0.356 4.676 4.320 -0.000 0.000 0.208 234 A C 2.035 179.696 177.584 0.130 0.000 1.177 234 A CA 0.730 52.867 52.037 0.167 0.000 0.804 234 A CB -0.653 18.424 19.000 0.127 0.000 0.823 234 A HN 0.238 nan 8.150 nan 0.000 0.482 235 A N -1.056 121.846 122.820 0.136 0.000 2.370 235 A HA 0.483 4.803 4.320 -0.000 0.000 0.238 235 A C 1.678 179.311 177.584 0.081 0.000 1.289 235 A CA 0.976 53.065 52.037 0.086 0.000 0.885 235 A CB -1.151 17.882 19.000 0.055 0.000 0.961 235 A HN 1.637 nan 8.150 nan 0.000 0.499 236 G N 0.369 109.234 108.800 0.108 0.000 2.665 236 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.326 236 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.326 236 G C 1.573 176.518 174.900 0.075 0.000 1.231 236 G CA 1.387 46.543 45.100 0.092 0.000 0.992 236 G HN 1.524 nan 8.290 nan 0.000 0.549 237 A N -0.825 122.021 122.820 0.043 0.000 2.125 237 A HA 0.158 4.478 4.320 -0.000 0.000 0.219 237 A C 2.155 179.738 177.584 -0.003 0.000 1.156 237 A CA 2.196 54.244 52.037 0.019 0.000 0.671 237 A CB -0.170 18.835 19.000 0.009 0.000 0.794 237 A HN 0.447 nan 8.150 nan 0.000 0.459 238 R N -1.130 119.367 120.500 -0.004 0.000 2.577 238 R HA 0.397 4.737 4.340 -0.000 0.000 0.344 238 R C 1.653 177.910 176.300 -0.073 0.000 1.037 238 R CA 0.608 56.678 56.100 -0.050 0.000 1.102 238 R CB -0.870 29.404 30.300 -0.044 0.000 1.313 238 R HN 0.424 nan 8.270 nan 0.000 0.561 239 A N 0.500 123.323 122.820 0.005 0.000 1.903 239 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 239 A C 1.893 179.312 177.584 -0.274 0.000 1.191 239 A CA 2.153 54.237 52.037 0.079 0.000 0.638 239 A CB -0.589 18.644 19.000 0.389 0.000 0.823 239 A HN 0.361 nan 8.150 nan 0.000 0.451 240 G N -2.009 106.387 108.800 -0.673 0.000 3.189 240 G HA2 0.368 4.328 3.960 -0.000 0.000 0.225 240 G HA3 0.368 4.328 3.960 -0.000 0.000 0.225 240 G C 1.254 175.654 174.900 -0.834 0.000 1.159 240 G CA 0.960 45.075 45.100 -1.642 0.000 0.763 240 G HN 0.716 nan 8.290 nan 0.000 0.549 241 A N 1.579 124.126 122.820 -0.454 0.000 1.902 241 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 241 A C 2.089 179.515 177.584 -0.264 0.000 1.181 241 A CA 1.357 53.226 52.037 -0.280 0.000 0.623 241 A CB -0.165 18.731 19.000 -0.173 0.000 0.818 241 A HN 0.359 nan 8.150 nan 0.000 0.443 242 K N 0.070 120.301 120.400 -0.282 0.000 2.417 242 K HA 0.411 4.731 4.320 -0.000 0.000 0.196 242 K C 0.535 176.995 176.600 -0.234 0.000 1.023 242 K CA 0.203 56.367 56.287 -0.205 0.000 1.122 242 K CB -0.039 32.376 32.500 -0.143 0.000 0.850 242 K HN 0.406 nan 8.250 nan 0.000 0.521 243 A N 1.785 124.369 122.820 -0.394 0.000 2.565 243 A HA 0.056 4.376 4.320 -0.000 0.000 0.237 243 A C 0.333 177.843 177.584 -0.125 0.000 1.053 243 A CA -0.095 51.743 52.037 -0.332 0.000 0.755 243 A CB -0.020 18.673 19.000 -0.512 0.000 0.980 243 A HN 0.269 nan 8.150 nan 0.000 0.506 244 L N 1.698 122.899 121.223 -0.037 0.000 2.473 244 L HA 0.208 4.548 4.340 -0.000 0.000 0.268 244 L C 1.547 178.437 176.870 0.033 0.000 1.215 244 L CA -0.099 54.750 54.840 0.015 0.000 0.823 244 L CB 0.318 42.418 42.059 0.068 0.000 1.099 244 L HN 0.962 nan 8.230 nan 0.000 0.483 245 T N -2.729 111.849 114.554 0.040 0.000 2.788 245 T HA 0.054 4.404 4.350 -0.000 0.000 0.287 245 T C 1.203 175.965 174.700 0.102 0.000 1.007 245 T CA -0.876 61.255 62.100 0.051 0.000 1.005 245 T CB 0.900 69.787 68.868 0.031 0.000 1.012 245 T HN 0.654 nan 8.240 nan 0.000 0.530 246 c N 0.754 119.411 118.600 0.096 0.000 2.429 246 c HA -0.026 4.544 4.570 -0.000 0.000 0.277 246 c C 2.898 177.067 174.090 0.133 0.000 1.262 246 c CA 0.639 57.057 56.329 0.149 0.000 1.733 246 c CB -1.214 41.348 42.510 0.087 0.000 2.010 246 c HN 0.985 nan 8.230 nan 0.000 0.483 247 K N 1.022 121.465 120.400 0.071 0.000 2.063 247 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 247 K C 2.217 178.840 176.600 0.039 0.000 1.048 247 K CA 1.725 58.036 56.287 0.040 0.000 0.928 247 K CB -0.309 32.204 32.500 0.022 0.000 0.713 247 K HN 0.501 nan 8.250 nan 0.000 0.442 248 A N 0.490 123.347 122.820 0.060 0.000 1.929 248 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 248 A C 2.038 179.679 177.584 0.095 0.000 1.176 248 A CA 1.057 53.126 52.037 0.054 0.000 0.628 248 A CB -0.630 18.400 19.000 0.050 0.000 0.816 248 A HN 0.405 nan 8.150 nan 0.000 0.444 249 Y N 0.933 121.235 120.300 0.003 0.000 2.145 249 Y HA -0.092 4.458 4.550 -0.000 0.000 0.286 249 Y C 2.609 178.507 175.900 -0.003 0.000 1.145 249 Y CA 1.110 59.217 58.100 0.012 0.000 1.148 249 Y CB -0.856 37.625 38.460 0.036 0.000 0.981 249 Y HN 0.290 nan 8.280 nan 0.000 0.507 250 A N -0.081 122.644 122.820 -0.157 0.000 1.883 250 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 250 A C 2.026 179.438 177.584 -0.287 0.000 1.186 250 A CA 2.123 54.014 52.037 -0.245 0.000 0.624 250 A CB -1.243 17.721 19.000 -0.061 0.000 0.822 250 A HN 0.602 nan 8.150 nan 0.000 0.444 251 D N -0.527 119.774 120.400 -0.165 0.000 2.117 251 D HA -0.029 4.611 4.640 -0.000 0.000 0.197 251 D C 2.030 178.210 176.300 -0.201 0.000 0.987 251 D CA 1.608 55.505 54.000 -0.171 0.000 0.829 251 D CB -0.173 40.577 40.800 -0.082 0.000 0.961 251 D HN 0.351 nan 8.370 nan 0.000 0.460 252 A N 0.378 123.115 122.820 -0.140 0.000 1.902 252 A HA 0.035 4.355 4.320 -0.000 0.000 0.217 252 A C 2.351 179.836 177.584 -0.166 0.000 1.181 252 A CA 2.038 54.016 52.037 -0.099 0.000 0.623 252 A CB -1.039 17.958 19.000 -0.005 0.000 0.818 252 A HN 0.334 nan 8.150 nan 0.000 0.443 253 A N -0.390 122.264 122.820 -0.276 0.000 1.930 253 A HA -0.146 4.173 4.320 -0.000 0.000 0.217 253 A C 2.005 179.276 177.584 -0.523 0.000 1.175 253 A CA 1.817 53.670 52.037 -0.307 0.000 0.627 253 A CB -0.474 18.312 19.000 -0.356 0.000 0.815 253 A HN 0.675 nan 8.150 nan 0.000 0.443 254 E N -0.663 118.985 120.200 -0.920 0.000 2.072 254 E HA -0.209 4.141 4.350 -0.000 0.000 0.191 254 E C 2.114 178.503 176.600 -0.352 0.000 0.985 254 E CA 1.168 56.902 56.400 -1.109 0.000 0.801 254 E CB -0.109 29.005 29.700 -0.977 0.000 0.750 254 E HN 0.540 nan 8.360 nan 0.000 0.452 255 Q N 0.689 120.343 119.800 -0.245 0.000 2.084 255 Q HA -0.162 4.177 4.340 -0.000 0.000 0.202 255 Q C 2.079 178.039 176.000 -0.067 0.000 0.978 255 Q CA 1.300 57.035 55.803 -0.112 0.000 0.844 255 Q CB -0.187 28.497 28.738 -0.090 0.000 0.898 255 Q HN 0.312 nan 8.270 nan 0.000 0.426 256 K N -0.224 120.137 120.400 -0.066 0.000 2.057 256 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 256 K C 2.020 178.621 176.600 0.002 0.000 1.049 256 K CA 0.960 57.232 56.287 -0.024 0.000 0.931 256 K CB -0.289 32.209 32.500 -0.004 0.000 0.714 256 K HN 0.089 nan 8.250 nan 0.000 0.440 257 F N 2.802 122.679 119.950 -0.123 0.000 2.102 257 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 257 F C 1.708 177.467 175.800 -0.069 0.000 1.105 257 F CA 1.648 59.599 58.000 -0.081 0.000 1.239 257 F CB -0.076 38.954 39.000 0.050 0.000 0.991 257 F HN 0.013 nan 8.300 nan 0.000 0.474 258 D N 0.058 120.515 120.400 0.095 0.000 2.149 258 D HA -0.139 4.501 4.640 -0.000 0.000 0.198 258 D C 2.460 178.714 176.300 -0.077 0.000 0.990 258 D CA 1.422 55.429 54.000 0.012 0.000 0.839 258 D CB -1.081 39.743 40.800 0.040 0.000 0.948 258 D HN 0.453 nan 8.370 nan 0.000 0.460 259 G N 0.520 109.275 108.800 -0.075 0.000 2.421 259 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.216 259 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.216 259 G C 1.485 176.313 174.900 -0.120 0.000 1.171 259 G CA 0.881 45.933 45.100 -0.079 0.000 0.775 259 G HN 0.323 nan 8.290 nan 0.000 0.543 260 Q N -0.746 118.946 119.800 -0.180 0.000 2.084 260 Q HA -0.078 4.261 4.340 -0.000 0.000 0.202 260 Q C 2.494 178.330 176.000 -0.272 0.000 0.978 260 Q CA 0.950 56.612 55.803 -0.236 0.000 0.844 260 Q CB -0.212 28.335 28.738 -0.318 0.000 0.898 260 Q HN 0.327 nan 8.270 nan 0.000 0.426 261 L N 0.590 121.600 121.223 -0.354 0.000 2.012 261 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 261 L C 2.390 179.171 176.870 -0.150 0.000 1.073 261 L CA 2.228 56.899 54.840 -0.282 0.000 0.748 261 L CB -1.366 40.533 42.059 -0.266 0.000 0.891 261 L HN 0.348 nan 8.230 nan 0.000 0.431 262 A N -1.081 121.670 122.820 -0.116 0.000 1.902 262 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 262 A C 2.341 179.885 177.584 -0.067 0.000 1.181 262 A CA 1.924 53.918 52.037 -0.072 0.000 0.623 262 A CB -0.443 18.525 19.000 -0.055 0.000 0.818 262 A HN 0.430 nan 8.150 nan 0.000 0.443 263 K N -0.670 119.683 120.400 -0.079 0.000 2.148 263 K HA -0.119 4.201 4.320 -0.000 0.000 0.204 263 K C 2.082 178.646 176.600 -0.059 0.000 1.050 263 K CA 1.284 57.534 56.287 -0.062 0.000 0.942 263 K CB -0.050 32.413 32.500 -0.061 0.000 0.724 263 K HN 0.724 nan 8.250 nan 0.000 0.446 264 E N 0.385 120.537 120.200 -0.081 0.000 2.072 264 E HA -0.136 4.214 4.350 -0.000 0.000 0.190 264 E C 1.457 178.027 176.600 -0.049 0.000 0.982 264 E CA 1.256 57.615 56.400 -0.068 0.000 0.803 264 E CB 0.162 29.806 29.700 -0.093 0.000 0.755 264 E HN 0.119 nan 8.360 nan 0.000 0.453 265 T N 0.460 114.983 114.554 -0.052 0.000 2.759 265 T HA -0.123 4.227 4.350 -0.000 0.000 0.269 265 T C 1.731 176.415 174.700 -0.027 0.000 1.042 265 T CA 1.314 63.392 62.100 -0.035 0.000 1.140 265 T CB -0.190 68.658 68.868 -0.034 0.000 0.864 265 T HN 0.320 nan 8.240 nan 0.000 0.455 266 A N 0.907 123.709 122.820 -0.029 0.000 2.067 266 A HA 0.443 4.763 4.320 -0.000 0.000 0.217 266 A C 1.503 179.076 177.584 -0.018 0.000 1.156 266 A CA 0.754 52.778 52.037 -0.022 0.000 0.683 266 A CB -0.616 18.370 19.000 -0.023 0.000 0.808 266 A HN 0.496 nan 8.150 nan 0.000 0.455 267 G N 0.000 108.788 108.800 -0.021 0.000 5.446 267 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 267 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 267 G CA 0.000 45.091 45.100 -0.014 0.000 0.502 267 G HN 0.000 nan 8.290 nan 0.000 0.925