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 1vhj_1_E DATA FIRST_RESID 2 DATA SEQUENCE ATPHINAQMG DFADVVLMPG DPLRAKYIAE NFLDNAVQVC DVRNMFGYTG DATA SEQUENCE TYKGRRISVM GHGMGIPSCS IYVTELIKDY GVKKIIRVGS CGAVNEGIKV DATA SEQUENCE RDVVIGMGAC TDSKVNRIRF KDHDFAAIAD YKMVKAAEEA AKARGIDVKV DATA SEQUENCE GNLFSAELFY TPDPSMFDVM DKYGIVGVEM EAAGIYGVAA EYGAKALAIC DATA SEQUENCE TVSDHIKTGE XXXXXERQNT FNEMIEIALD SVLIGDQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.630 177.584 0.076 0.000 1.274 2 A CA 0.000 52.099 52.037 0.103 0.000 0.836 2 A CB 0.000 19.027 19.000 0.044 0.000 0.831 3 T N -2.338 112.299 114.554 0.139 0.000 2.862 3 T HA 0.642 4.992 4.350 -0.000 0.000 0.276 3 T C -1.118 173.604 174.700 0.036 0.000 0.974 3 T CA -1.024 61.130 62.100 0.090 0.000 0.966 3 T CB 1.066 70.033 68.868 0.165 0.000 1.072 3 T HN 0.003 nan 8.240 nan 0.000 0.538 4 P HA -0.018 nan 4.420 nan 0.000 0.219 4 P C 0.651 177.685 177.300 -0.443 0.000 1.150 4 P CA 1.367 64.299 63.100 -0.281 0.000 0.814 4 P CB -0.122 31.338 31.700 -0.400 0.000 0.787 5 H N -1.792 117.300 119.070 0.036 0.000 2.705 5 H HA 0.373 4.928 4.556 -0.000 0.000 0.269 5 H C 0.610 176.046 175.328 0.179 0.000 0.998 5 H CA -0.046 56.032 56.048 0.050 0.000 1.193 5 H CB 0.249 29.920 29.762 -0.152 0.000 1.485 5 H HN 0.078 nan 8.280 nan 0.000 0.521 6 I N 2.400 123.125 120.570 0.258 0.000 2.468 6 I HA 0.127 4.297 4.170 -0.000 0.000 0.285 6 I C -0.549 175.703 176.117 0.225 0.000 1.039 6 I CA -0.958 60.499 61.300 0.261 0.000 1.074 6 I CB 1.564 39.718 38.000 0.257 0.000 1.228 6 I HN 0.194 nan 8.210 nan 0.000 0.436 7 N N 5.892 124.684 118.700 0.154 0.000 3.209 7 N HA 0.435 5.175 4.740 -0.000 0.000 0.309 7 N C -0.579 174.992 175.510 0.102 0.000 1.384 7 N CA -0.332 52.790 53.050 0.121 0.000 1.173 7 N CB 0.798 39.329 38.487 0.073 0.000 1.460 7 N HN 0.576 nan 8.380 nan 0.000 0.534 8 A N 0.372 123.297 122.820 0.175 0.000 2.389 8 A HA 0.682 5.002 4.320 -0.000 0.000 0.293 8 A C -0.531 177.249 177.584 0.328 0.000 1.186 8 A CA -0.698 51.410 52.037 0.120 0.000 0.828 8 A CB 1.429 20.367 19.000 -0.103 0.000 1.369 8 A HN 0.372 nan 8.150 nan 0.000 0.446 9 Q N -0.285 119.671 119.800 0.260 0.000 2.301 9 Q HA 0.503 4.843 4.340 -0.000 0.000 0.267 9 Q C -0.555 175.655 176.000 0.350 0.000 1.035 9 Q CA -1.131 54.825 55.803 0.256 0.000 0.856 9 Q CB 1.915 30.720 28.738 0.111 0.000 1.337 9 Q HN 0.724 nan 8.270 nan 0.000 0.450 10 M N 1.169 120.890 119.600 0.202 0.000 2.261 10 M HA 0.126 4.606 4.480 -0.000 0.000 0.350 10 M C 0.850 177.258 176.300 0.180 0.000 1.343 10 M CA 1.982 57.387 55.300 0.175 0.000 1.003 10 M CB -0.501 32.113 32.600 0.024 0.000 1.848 10 M HN 0.876 nan 8.290 nan 0.000 0.456 11 G N 3.248 112.179 108.800 0.219 0.000 2.234 11 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.235 11 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.235 11 G C 0.699 175.660 174.900 0.103 0.000 0.997 11 G CA 0.329 45.511 45.100 0.137 0.000 0.623 11 G HN 0.677 nan 8.290 nan 0.000 0.514 12 D N 0.151 120.604 120.400 0.088 0.000 2.144 12 D HA 0.133 4.773 4.640 -0.000 0.000 0.200 12 D C 1.058 177.223 176.300 -0.226 0.000 0.978 12 D CA 0.665 54.593 54.000 -0.120 0.000 0.833 12 D CB -0.090 40.555 40.800 -0.257 0.000 0.961 12 D HN 0.439 nan 8.370 nan 0.000 0.470 13 F N 0.299 120.267 119.950 0.031 0.000 2.377 13 F HA 0.488 5.015 4.527 -0.000 0.000 0.328 13 F C 1.066 176.897 175.800 0.052 0.000 1.094 13 F CA -1.124 56.885 58.000 0.015 0.000 1.093 13 F CB 0.817 39.809 39.000 -0.013 0.000 1.214 13 F HN -0.212 nan 8.300 nan 0.000 0.518 14 A N 0.926 123.894 122.820 0.246 0.000 2.267 14 A HA 0.204 4.524 4.320 -0.000 0.000 0.271 14 A C 0.857 178.538 177.584 0.162 0.000 1.131 14 A CA -0.027 52.106 52.037 0.161 0.000 0.818 14 A CB -0.045 19.031 19.000 0.127 0.000 1.118 14 A HN 0.807 nan 8.150 nan 0.000 0.501 15 D N -1.213 119.256 120.400 0.115 0.000 2.347 15 D HA 0.012 4.652 4.640 -0.000 0.000 0.215 15 D C 0.269 176.615 176.300 0.077 0.000 0.976 15 D CA 0.671 54.727 54.000 0.094 0.000 0.884 15 D CB -0.192 40.653 40.800 0.075 0.000 0.915 15 D HN 0.271 nan 8.370 nan 0.000 0.526 16 V N 0.654 120.615 119.914 0.079 0.000 2.487 16 V HA 0.515 4.635 4.120 -0.000 0.000 0.298 16 V C -1.183 174.953 176.094 0.071 0.000 1.028 16 V CA -0.768 61.569 62.300 0.061 0.000 0.860 16 V CB 1.922 33.773 31.823 0.047 0.000 0.991 16 V HN -0.019 nan 8.190 nan 0.000 0.427 17 V N 7.532 127.478 119.914 0.052 0.000 2.588 17 V HA 0.517 4.637 4.120 -0.000 0.000 0.304 17 V C -0.530 175.588 176.094 0.041 0.000 1.042 17 V CA -0.724 61.611 62.300 0.059 0.000 0.877 17 V CB 1.666 33.505 31.823 0.026 0.000 0.996 17 V HN 0.729 nan 8.190 nan 0.000 0.425 18 L N 5.520 126.768 121.223 0.042 0.000 2.292 18 L HA 0.614 4.954 4.340 -0.000 0.000 0.284 18 L C -0.079 176.819 176.870 0.046 0.000 1.065 18 L CA 0.305 55.157 54.840 0.019 0.000 0.806 18 L CB 1.270 43.316 42.059 -0.022 0.000 1.175 18 L HN 0.591 nan 8.230 nan 0.000 0.431 19 M N 6.650 126.285 119.600 0.057 0.000 2.035 19 M HA 0.370 4.849 4.480 -0.000 0.000 0.286 19 M C -2.514 173.804 176.300 0.031 0.000 0.907 19 M CA -1.578 53.768 55.300 0.077 0.000 0.935 19 M CB 1.918 34.644 32.600 0.210 0.000 1.557 19 M HN 0.246 nan 8.290 nan 0.000 0.426 20 P HA 0.226 nan 4.420 nan 0.000 0.278 20 P C 0.488 177.495 177.300 -0.488 0.000 1.258 20 P CA -0.133 62.896 63.100 -0.118 0.000 0.811 20 P CB 1.080 32.783 31.700 0.005 0.000 1.063 21 G N 0.125 108.629 108.800 -0.492 0.000 2.403 21 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.216 21 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.216 21 G C 0.325 175.017 174.900 -0.346 0.000 1.154 21 G CA 0.455 45.167 45.100 -0.646 0.000 0.784 21 G HN 0.508 nan 8.290 nan 0.000 0.538 22 D N 0.635 120.906 120.400 -0.214 0.000 2.325 22 D HA 0.214 4.854 4.640 -0.000 0.000 0.251 22 D C -1.038 175.190 176.300 -0.119 0.000 1.196 22 D CA -2.466 51.441 54.000 -0.155 0.000 0.866 22 D CB 1.979 42.699 40.800 -0.133 0.000 1.101 22 D HN 0.017 nan 8.370 nan 0.000 0.476 23 P HA -0.125 nan 4.420 nan 0.000 0.218 23 P C 1.707 179.042 177.300 0.057 0.000 1.148 23 P CA 0.787 63.835 63.100 -0.087 0.000 0.822 23 P CB 0.364 31.884 31.700 -0.301 0.000 0.784 24 L N -1.091 120.128 121.223 -0.007 0.000 2.201 24 L HA -0.051 4.289 4.340 -0.000 0.000 0.212 24 L C 2.917 179.844 176.870 0.096 0.000 1.105 24 L CA 0.999 55.888 54.840 0.082 0.000 0.775 24 L CB -0.571 41.495 42.059 0.012 0.000 0.913 24 L HN -0.108 nan 8.230 nan 0.000 0.440 25 R N 0.002 120.524 120.500 0.038 0.000 2.090 25 R HA -0.043 4.297 4.340 -0.000 0.000 0.228 25 R C 2.398 178.825 176.300 0.212 0.000 1.110 25 R CA 1.199 57.346 56.100 0.078 0.000 0.973 25 R CB -0.330 29.972 30.300 0.003 0.000 0.869 25 R HN 0.330 nan 8.270 nan 0.000 0.440 26 A N 1.770 124.695 122.820 0.174 0.000 1.877 26 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 26 A C 2.134 179.780 177.584 0.104 0.000 1.186 26 A CA 1.626 53.789 52.037 0.210 0.000 0.620 26 A CB -0.391 18.791 19.000 0.303 0.000 0.822 26 A HN 0.241 nan 8.150 nan 0.000 0.443 27 K N -1.688 118.790 120.400 0.130 0.000 2.063 27 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 27 K C 1.952 178.488 176.600 -0.107 0.000 1.048 27 K CA 1.869 58.034 56.287 -0.203 0.000 0.928 27 K CB -0.444 32.159 32.500 0.171 0.000 0.713 27 K HN 0.521 nan 8.250 nan 0.000 0.442 28 Y N 1.376 121.668 120.300 -0.014 0.000 2.128 28 Y HA -0.224 4.326 4.550 -0.000 0.000 0.284 28 Y C 1.846 177.834 175.900 0.146 0.000 1.154 28 Y CA 1.957 60.093 58.100 0.060 0.000 1.149 28 Y CB -0.118 38.406 38.460 0.107 0.000 0.976 28 Y HN 0.035 nan 8.280 nan 0.000 0.505 29 I N 0.026 120.767 120.570 0.285 0.000 2.252 29 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 29 I C 2.690 178.874 176.117 0.111 0.000 1.102 29 I CA 1.165 62.633 61.300 0.280 0.000 1.385 29 I CB -0.729 37.379 38.000 0.179 0.000 1.064 29 I HN 0.353 nan 8.210 nan 0.000 0.414 30 A N 0.483 123.251 122.820 -0.088 0.000 1.902 30 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 30 A C 2.218 179.704 177.584 -0.163 0.000 1.181 30 A CA 1.806 53.736 52.037 -0.180 0.000 0.623 30 A CB -0.571 18.090 19.000 -0.565 0.000 0.818 30 A HN 0.461 nan 8.150 nan 0.000 0.443 31 E N -0.452 119.616 120.200 -0.221 0.000 2.107 31 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 31 E C 1.244 177.705 176.600 -0.231 0.000 0.982 31 E CA 1.053 57.332 56.400 -0.202 0.000 0.809 31 E CB -0.102 29.480 29.700 -0.196 0.000 0.756 31 E HN 0.590 nan 8.360 nan 0.000 0.459 32 N N -0.782 117.716 118.700 -0.336 0.000 2.322 32 N HA 0.058 4.798 4.740 -0.000 0.000 0.181 32 N C 0.877 175.981 175.510 -0.677 0.000 1.088 32 N CA 0.518 53.237 53.050 -0.552 0.000 0.885 32 N CB 0.423 38.379 38.487 -0.885 0.000 1.013 32 N HN 0.105 nan 8.380 nan 0.000 0.472 33 F N 0.477 120.358 119.950 -0.115 0.000 2.711 33 F HA 0.361 4.888 4.527 -0.000 0.000 0.296 33 F C 0.813 176.653 175.800 0.067 0.000 1.096 33 F CA -0.084 57.906 58.000 -0.016 0.000 1.280 33 F CB 0.585 39.552 39.000 -0.055 0.000 1.060 33 F HN -0.234 nan 8.300 nan 0.000 0.608 34 L N 0.608 121.927 121.223 0.161 0.000 2.344 34 L HA 0.391 4.731 4.340 -0.000 0.000 0.272 34 L C -0.677 176.229 176.870 0.059 0.000 1.035 34 L CA -0.952 53.973 54.840 0.142 0.000 0.807 34 L CB 0.944 43.064 42.059 0.103 0.000 1.237 34 L HN -0.155 nan 8.230 nan 0.000 0.442 35 D N 1.903 122.339 120.400 0.059 0.000 2.177 35 D HA 0.142 4.782 4.640 -0.000 0.000 0.247 35 D C 0.017 176.326 176.300 0.015 0.000 1.063 35 D CA -0.159 53.851 54.000 0.016 0.000 0.867 35 D CB 1.100 41.903 40.800 0.005 0.000 1.168 35 D HN 0.423 nan 8.370 nan 0.000 0.445 36 N N 0.116 118.815 118.700 -0.002 0.000 2.727 36 N HA -0.193 4.547 4.740 -0.000 0.000 0.249 36 N C -0.434 175.084 175.510 0.013 0.000 1.048 36 N CA 0.693 53.743 53.050 0.000 0.000 0.714 36 N CB -1.244 37.244 38.487 0.001 0.000 0.959 36 N HN 0.528 nan 8.380 nan 0.000 0.544 37 A N -0.217 122.613 122.820 0.017 0.000 2.425 37 A HA 0.529 4.849 4.320 -0.000 0.000 0.249 37 A C 0.527 178.155 177.584 0.073 0.000 1.084 37 A CA -0.145 51.922 52.037 0.050 0.000 0.781 37 A CB 1.159 20.184 19.000 0.042 0.000 1.019 37 A HN 0.376 nan 8.150 nan 0.000 0.490 38 V N 3.260 123.226 119.914 0.086 0.000 2.656 38 V HA 0.390 4.510 4.120 -0.000 0.000 0.307 38 V C -0.010 176.107 176.094 0.037 0.000 1.051 38 V CA -0.716 61.618 62.300 0.057 0.000 0.893 38 V CB 1.633 33.451 31.823 -0.009 0.000 0.999 38 V HN 1.068 nan 8.190 nan 0.000 0.426 39 Q N 2.993 122.773 119.800 -0.034 0.000 2.300 39 Q HA 0.228 4.568 4.340 -0.000 0.000 0.280 39 Q C 0.535 176.337 176.000 -0.331 0.000 1.033 39 Q CA 0.630 56.200 55.803 -0.389 0.000 0.903 39 Q CB 1.505 29.953 28.738 -0.483 0.000 1.195 39 Q HN 0.988 nan 8.270 nan 0.000 0.386 40 V N 0.372 120.035 119.914 -0.418 0.000 3.556 40 V HA 0.290 4.410 4.120 -0.000 0.000 0.287 40 V C 0.178 176.080 176.094 -0.320 0.000 1.422 40 V CA 0.169 62.234 62.300 -0.392 0.000 1.038 40 V CB -0.397 31.056 31.823 -0.617 0.000 0.850 40 V HN 0.809 nan 8.190 nan 0.000 0.437 41 C N -0.235 118.902 119.300 -0.272 0.000 3.284 41 C HA 0.840 5.300 4.460 -0.000 0.000 0.338 41 C C -0.718 174.253 174.990 -0.033 0.000 1.237 41 C CA 0.286 59.242 59.018 -0.103 0.000 1.276 41 C CB 1.696 29.435 27.740 -0.002 0.000 1.601 41 C HN 0.533 nan 8.230 nan 0.000 0.494 42 D N 0.051 120.486 120.400 0.059 0.000 2.583 42 D HA 0.113 4.753 4.640 -0.000 0.000 0.282 42 D C -0.060 176.334 176.300 0.156 0.000 1.485 42 D CA -0.093 54.015 54.000 0.181 0.000 0.834 42 D CB -0.500 40.413 40.800 0.189 0.000 1.258 42 D HN 0.584 nan 8.370 nan 0.000 0.470 43 V N 1.724 121.713 119.914 0.126 0.000 2.720 43 V HA 0.004 4.124 4.120 -0.000 0.000 0.307 43 V C 1.322 177.496 176.094 0.133 0.000 1.071 43 V CA 0.555 62.928 62.300 0.122 0.000 1.199 43 V CB -0.247 31.659 31.823 0.138 0.000 0.900 43 V HN 0.383 nan 8.190 nan 0.000 0.494 44 R N 2.905 123.466 120.500 0.102 0.000 3.758 44 R HA -0.207 4.133 4.340 -0.000 0.000 0.299 44 R C 0.831 177.142 176.300 0.018 0.000 1.182 44 R CA 0.696 56.845 56.100 0.083 0.000 0.809 44 R CB -1.516 28.874 30.300 0.149 0.000 1.249 44 R HN 0.918 nan 8.270 nan 0.000 0.497 45 N N -1.731 116.970 118.700 0.002 0.000 2.753 45 N HA -0.217 4.523 4.740 -0.000 0.000 0.251 45 N C -0.567 174.748 175.510 -0.325 0.000 1.097 45 N CA 1.806 54.753 53.050 -0.171 0.000 0.786 45 N CB -0.504 37.841 38.487 -0.237 0.000 1.137 45 N HN 0.262 nan 8.380 nan 0.000 0.566 46 M N 1.185 120.726 119.600 -0.099 0.000 2.923 46 M HA 0.321 4.801 4.480 -0.000 0.000 0.311 46 M C -0.522 175.779 176.300 0.003 0.000 1.376 46 M CA -0.210 54.998 55.300 -0.154 0.000 1.468 46 M CB -0.697 31.773 32.600 -0.216 0.000 1.151 46 M HN 0.067 nan 8.290 nan 0.000 0.517 47 F N 1.447 121.354 119.950 -0.071 0.000 2.607 47 F HA 0.377 4.904 4.527 -0.000 0.000 0.374 47 F C 1.304 177.008 175.800 -0.161 0.000 1.104 47 F CA -0.389 57.533 58.000 -0.130 0.000 1.296 47 F CB 0.533 39.552 39.000 0.031 0.000 1.085 47 F HN 0.567 nan 8.300 nan 0.000 0.584 48 G N 3.110 111.804 108.800 -0.178 0.000 2.638 48 G HA2 0.598 4.558 3.960 -0.000 0.000 0.302 48 G HA3 0.598 4.558 3.960 -0.000 0.000 0.302 48 G C -2.228 172.380 174.900 -0.486 0.000 1.365 48 G CA -0.461 44.580 45.100 -0.098 0.000 0.987 48 G HN 0.522 nan 8.290 nan 0.000 0.495 49 Y N -0.272 120.034 120.300 0.011 0.000 2.553 49 Y HA 0.691 5.241 4.550 -0.000 0.000 0.347 49 Y C 0.251 176.121 175.900 -0.050 0.000 1.019 49 Y CA -0.805 57.265 58.100 -0.050 0.000 1.032 49 Y CB 3.008 41.464 38.460 -0.007 0.000 1.284 49 Y HN 0.471 nan 8.280 nan 0.000 0.466 50 T N 1.457 116.050 114.554 0.066 0.000 2.841 50 T HA 0.724 5.074 4.350 -0.000 0.000 0.285 50 T C -0.085 174.652 174.700 0.061 0.000 0.991 50 T CA -0.635 61.487 62.100 0.038 0.000 0.966 50 T CB 1.471 70.307 68.868 -0.053 0.000 0.962 50 T HN 0.976 nan 8.240 nan 0.000 0.438 51 G N 1.185 110.031 108.800 0.076 0.000 2.976 51 G HA2 0.715 4.675 3.960 -0.000 0.000 0.276 51 G HA3 0.715 4.675 3.960 -0.000 0.000 0.276 51 G C -1.249 173.699 174.900 0.079 0.000 1.207 51 G CA -0.452 44.689 45.100 0.068 0.000 0.803 51 G HN 0.655 nan 8.290 nan 0.000 0.572 52 T N -0.343 114.262 114.554 0.086 0.000 2.912 52 T HA 0.526 4.876 4.350 -0.000 0.000 0.299 52 T C -2.057 172.738 174.700 0.158 0.000 1.052 52 T CA -0.209 61.951 62.100 0.099 0.000 0.996 52 T CB 1.463 70.364 68.868 0.053 0.000 1.070 52 T HN 0.450 nan 8.240 nan 0.000 0.465 53 Y N 3.461 123.778 120.300 0.028 0.000 2.376 53 Y HA 0.376 4.926 4.550 -0.000 0.000 0.326 53 Y C 0.483 176.396 175.900 0.022 0.000 0.970 53 Y CA -0.699 57.419 58.100 0.031 0.000 1.248 53 Y CB 0.462 38.944 38.460 0.037 0.000 1.117 53 Y HN 0.756 nan 8.280 nan 0.000 0.476 54 K N 4.726 124.902 120.400 -0.374 0.000 3.077 54 K HA -0.258 4.062 4.320 -0.000 0.000 0.264 54 K C 0.899 177.430 176.600 -0.115 0.000 1.008 54 K CA 0.965 57.072 56.287 -0.299 0.000 0.740 54 K CB -1.689 30.553 32.500 -0.431 0.000 1.273 54 K HN 1.279 nan 8.250 nan 0.000 0.477 55 G N -0.117 108.652 108.800 -0.052 0.000 2.199 55 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.254 55 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.254 55 G C 0.006 174.918 174.900 0.019 0.000 0.982 55 G CA 0.395 45.487 45.100 -0.014 0.000 0.632 55 G HN 0.303 nan 8.290 nan 0.000 0.529 56 R N 0.915 121.444 120.500 0.048 0.000 2.255 56 R HA 0.427 4.767 4.340 -0.000 0.000 0.326 56 R C 0.452 176.809 176.300 0.095 0.000 0.986 56 R CA -0.781 55.365 56.100 0.076 0.000 0.847 56 R CB 0.563 30.927 30.300 0.106 0.000 1.111 56 R HN 0.374 nan 8.270 nan 0.000 0.452 57 R N 4.859 125.404 120.500 0.076 0.000 2.458 57 R HA 0.150 4.490 4.340 -0.000 0.000 0.303 57 R C -0.404 175.951 176.300 0.091 0.000 1.013 57 R CA 0.527 56.673 56.100 0.077 0.000 1.026 57 R CB 0.204 30.542 30.300 0.063 0.000 0.948 57 R HN 0.517 nan 8.270 nan 0.000 0.417 58 I N 2.205 122.834 120.570 0.099 0.000 2.686 58 I HA 0.229 4.399 4.170 -0.000 0.000 0.295 58 I C -0.514 175.669 176.117 0.110 0.000 1.114 58 I CA -0.796 60.563 61.300 0.098 0.000 1.038 58 I CB 2.608 40.660 38.000 0.086 0.000 1.238 58 I HN 0.567 nan 8.210 nan 0.000 0.420 59 S N 3.194 118.974 115.700 0.133 0.000 2.568 59 S HA 0.697 5.167 4.470 -0.000 0.000 0.302 59 S C -1.016 173.688 174.600 0.173 0.000 1.082 59 S CA -0.643 57.668 58.200 0.186 0.000 1.009 59 S CB 2.745 66.138 63.200 0.323 0.000 1.069 59 S HN 0.395 nan 8.310 nan 0.000 0.500 60 V N 3.851 123.893 119.914 0.214 0.000 2.686 60 V HA 0.779 4.899 4.120 -0.000 0.000 0.306 60 V C -1.283 174.967 176.094 0.260 0.000 1.065 60 V CA -0.474 61.941 62.300 0.193 0.000 0.894 60 V CB 1.674 33.588 31.823 0.153 0.000 1.004 60 V HN 0.949 nan 8.190 nan 0.000 0.424 61 M N 5.049 124.753 119.600 0.174 0.000 2.413 61 M HA 0.630 5.110 4.480 -0.000 0.000 0.287 61 M C -0.063 176.237 176.300 -0.000 0.000 1.186 61 M CA -0.273 55.108 55.300 0.134 0.000 0.927 61 M CB 2.069 34.749 32.600 0.133 0.000 1.715 61 M HN 0.854 nan 8.290 nan 0.000 0.478 62 G N 1.026 109.786 108.800 -0.066 0.000 2.569 62 G HA2 0.323 4.282 3.960 -0.000 0.000 0.249 62 G HA3 0.323 4.282 3.960 -0.000 0.000 0.249 62 G C -0.230 174.463 174.900 -0.345 0.000 1.216 62 G CA -0.026 44.941 45.100 -0.222 0.000 0.845 62 G HN 0.995 nan 8.290 nan 0.000 0.568 63 H N -1.116 117.818 119.070 -0.226 0.000 2.923 63 H HA 0.454 5.010 4.556 -0.000 0.000 0.268 63 H C 1.082 176.372 175.328 -0.064 0.000 1.148 63 H CA -0.198 55.715 56.048 -0.225 0.000 1.146 63 H CB -0.271 29.465 29.762 -0.042 0.000 1.607 63 H HN 1.259 nan 8.280 nan 0.000 0.566 64 G N 0.888 109.671 108.800 -0.028 0.000 2.752 64 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.234 64 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.234 64 G C -0.397 174.608 174.900 0.175 0.000 1.367 64 G CA -0.128 45.016 45.100 0.074 0.000 0.879 64 G HN 0.411 nan 8.290 nan 0.000 0.563 65 M N 1.085 120.748 119.600 0.104 0.000 2.336 65 M HA 0.572 5.052 4.480 -0.000 0.000 0.342 65 M C 0.688 177.034 176.300 0.077 0.000 1.128 65 M CA 0.710 56.063 55.300 0.089 0.000 1.016 65 M CB 1.410 34.021 32.600 0.018 0.000 1.665 65 M HN 2.541 nan 8.290 nan 0.000 0.445 66 G N 1.845 110.683 108.800 0.065 0.000 2.699 66 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.686 66 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.686 66 G C 0.168 175.058 174.900 -0.018 0.000 1.301 66 G CA -0.780 44.334 45.100 0.025 0.000 0.816 66 G HN 0.789 nan 8.290 nan 0.000 0.595 67 I N 1.158 121.703 120.570 -0.042 0.000 2.179 67 I HA -0.113 4.057 4.170 -0.000 0.000 0.242 67 I C 0.154 176.232 176.117 -0.064 0.000 1.088 67 I CA 2.058 63.315 61.300 -0.071 0.000 1.357 67 I CB -0.748 37.209 38.000 -0.071 0.000 1.051 67 I HN 0.429 nan 8.210 nan 0.000 0.409 68 P HA -0.136 nan 4.420 nan 0.000 0.216 68 P C 1.886 179.139 177.300 -0.079 0.000 1.153 68 P CA 1.360 64.425 63.100 -0.060 0.000 0.844 68 P CB 0.045 31.718 31.700 -0.044 0.000 0.787 69 S N -1.385 114.295 115.700 -0.033 0.000 2.348 69 S HA -0.206 4.264 4.470 -0.000 0.000 0.221 69 S C 2.132 176.766 174.600 0.057 0.000 1.033 69 S CA 1.499 59.703 58.200 0.007 0.000 1.010 69 S CB -1.380 61.890 63.200 0.116 0.000 0.891 69 S HN 0.178 nan 8.310 nan 0.000 0.442 70 C N 1.311 120.627 119.300 0.026 0.000 2.413 70 C HA -0.023 4.437 4.460 -0.000 0.000 0.276 70 C C 3.002 177.955 174.990 -0.061 0.000 1.248 70 C CA 1.593 60.577 59.018 -0.056 0.000 1.742 70 C CB -1.786 25.761 27.740 -0.322 0.000 2.017 70 C HN 0.686 nan 8.230 nan 0.000 0.481 71 S N 0.605 116.250 115.700 -0.091 0.000 2.368 71 S HA -0.114 4.356 4.470 -0.000 0.000 0.225 71 S C 1.560 176.080 174.600 -0.134 0.000 1.030 71 S CA 1.746 59.891 58.200 -0.092 0.000 0.999 71 S CB -0.373 62.782 63.200 -0.075 0.000 0.844 71 S HN 0.666 nan 8.310 nan 0.000 0.459 72 I N 0.237 120.676 120.570 -0.218 0.000 2.127 72 I HA -0.244 3.926 4.170 -0.000 0.000 0.241 72 I C 2.144 178.063 176.117 -0.329 0.000 1.075 72 I CA 1.553 62.630 61.300 -0.370 0.000 1.334 72 I CB -0.411 37.178 38.000 -0.686 0.000 1.040 72 I HN 0.246 nan 8.210 nan 0.000 0.405 73 Y N -0.008 120.220 120.300 -0.119 0.000 2.145 73 Y HA -0.218 4.332 4.550 -0.000 0.000 0.286 73 Y C 2.578 178.415 175.900 -0.105 0.000 1.145 73 Y CA 1.709 59.761 58.100 -0.079 0.000 1.148 73 Y CB -1.044 37.397 38.460 -0.031 0.000 0.981 73 Y HN 0.103 nan 8.280 nan 0.000 0.507 74 V N -1.665 118.273 119.914 0.040 0.000 2.667 74 V HA -0.178 3.942 4.120 -0.000 0.000 0.252 74 V C 1.791 177.817 176.094 -0.114 0.000 1.065 74 V CA 2.453 64.732 62.300 -0.036 0.000 1.083 74 V CB -0.830 30.974 31.823 -0.031 0.000 0.692 74 V HN 0.443 nan 8.190 nan 0.000 0.468 75 T N 0.520 114.969 114.554 -0.175 0.000 2.708 75 T HA -0.152 4.198 4.350 -0.000 0.000 0.266 75 T C 1.778 176.306 174.700 -0.287 0.000 1.037 75 T CA 2.160 64.040 62.100 -0.367 0.000 1.146 75 T CB -0.299 68.339 68.868 -0.383 0.000 0.865 75 T HN 0.686 nan 8.240 nan 0.000 0.435 76 E N 0.679 120.799 120.200 -0.133 0.000 2.077 76 E HA -0.036 4.314 4.350 -0.000 0.000 0.193 76 E C 2.271 178.920 176.600 0.082 0.000 0.989 76 E CA 0.715 57.109 56.400 -0.010 0.000 0.800 76 E CB -0.271 29.487 29.700 0.098 0.000 0.746 76 E HN 0.399 nan 8.360 nan 0.000 0.452 77 L N 0.586 121.820 121.223 0.019 0.000 2.042 77 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 77 L C 2.413 179.288 176.870 0.009 0.000 1.076 77 L CA 1.116 55.941 54.840 -0.025 0.000 0.749 77 L CB -0.338 41.590 42.059 -0.219 0.000 0.893 77 L HN 0.184 nan 8.230 nan 0.000 0.432 78 I N -0.039 120.492 120.570 -0.066 0.000 2.193 78 I HA -0.274 3.896 4.170 -0.000 0.000 0.240 78 I C 2.617 178.701 176.117 -0.056 0.000 1.084 78 I CA 1.448 62.713 61.300 -0.058 0.000 1.365 78 I CB -0.207 37.743 38.000 -0.083 0.000 1.064 78 I HN 0.279 nan 8.210 nan 0.000 0.410 79 K N -0.076 120.245 120.400 -0.131 0.000 2.305 79 K HA -0.043 4.277 4.320 -0.000 0.000 0.199 79 K C 0.872 177.422 176.600 -0.082 0.000 1.047 79 K CA 1.266 57.503 56.287 -0.082 0.000 0.976 79 K CB 0.079 32.516 32.500 -0.105 0.000 0.765 79 K HN 0.219 nan 8.250 nan 0.000 0.474 80 D N -0.394 119.930 120.400 -0.127 0.000 2.422 80 D HA 0.014 4.654 4.640 -0.000 0.000 0.218 80 D C 0.702 176.735 176.300 -0.445 0.000 1.047 80 D CA 0.523 54.347 54.000 -0.294 0.000 0.885 80 D CB 0.200 40.759 40.800 -0.403 0.000 1.035 80 D HN 0.257 nan 8.370 nan 0.000 0.502 81 Y N 0.319 120.624 120.300 0.009 0.000 2.507 81 Y HA 0.330 4.880 4.550 -0.000 0.000 0.254 81 Y C 1.650 177.584 175.900 0.056 0.000 1.171 81 Y CA 0.039 58.177 58.100 0.062 0.000 1.238 81 Y CB 1.008 39.516 38.460 0.080 0.000 1.148 81 Y HN 0.005 nan 8.280 nan 0.000 0.525 82 G N 0.492 109.351 108.800 0.099 0.000 2.155 82 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.257 82 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.257 82 G C 0.041 174.993 174.900 0.086 0.000 0.983 82 G CA 0.217 45.366 45.100 0.082 0.000 0.676 82 G HN 0.118 nan 8.290 nan 0.000 0.528 83 V N 0.912 120.874 119.914 0.080 0.000 2.599 83 V HA 0.187 4.307 4.120 -0.000 0.000 0.300 83 V C 1.466 177.587 176.094 0.046 0.000 1.034 83 V CA 0.819 63.151 62.300 0.054 0.000 1.115 83 V CB 1.303 33.127 31.823 0.001 0.000 0.934 83 V HN 0.317 nan 8.190 nan 0.000 0.485 84 K N 3.242 123.672 120.400 0.050 0.000 2.329 84 K HA 0.265 4.585 4.320 -0.000 0.000 0.198 84 K C 0.211 176.837 176.600 0.043 0.000 1.085 84 K CA 0.564 56.879 56.287 0.048 0.000 0.961 84 K CB 0.485 33.014 32.500 0.048 0.000 0.971 84 K HN 0.536 nan 8.250 nan 0.000 0.502 85 K N 1.193 121.617 120.400 0.040 0.000 2.443 85 K HA 0.477 4.797 4.320 -0.000 0.000 0.252 85 K C -0.766 175.855 176.600 0.035 0.000 0.933 85 K CA -0.436 55.873 56.287 0.036 0.000 0.792 85 K CB 2.515 35.033 32.500 0.029 0.000 1.185 85 K HN -0.152 nan 8.250 nan 0.000 0.425 86 I N 4.396 124.991 120.570 0.041 0.000 2.436 86 I HA 0.413 4.583 4.170 -0.000 0.000 0.289 86 I C -0.467 175.682 176.117 0.053 0.000 1.010 86 I CA -0.734 60.591 61.300 0.042 0.000 1.098 86 I CB 1.714 39.739 38.000 0.041 0.000 1.266 86 I HN 0.551 nan 8.210 nan 0.000 0.434 87 I N 6.093 126.687 120.570 0.040 0.000 2.390 87 I HA 0.346 4.516 4.170 -0.000 0.000 0.283 87 I C 0.319 176.462 176.117 0.043 0.000 1.016 87 I CA -0.621 60.701 61.300 0.036 0.000 1.151 87 I CB 1.422 39.421 38.000 -0.002 0.000 1.293 87 I HN 0.517 nan 8.210 nan 0.000 0.458 88 R N 6.730 127.267 120.500 0.061 0.000 2.340 88 R HA 0.550 4.890 4.340 -0.000 0.000 0.300 88 R C -1.025 175.310 176.300 0.058 0.000 1.069 88 R CA -0.285 55.867 56.100 0.086 0.000 0.984 88 R CB 1.265 31.609 30.300 0.074 0.000 1.003 88 R HN 0.514 nan 8.270 nan 0.000 0.459 89 V N 1.130 121.079 119.914 0.058 0.000 2.604 89 V HA 0.971 5.091 4.120 -0.000 0.000 0.305 89 V C -0.078 176.061 176.094 0.075 0.000 1.043 89 V CA -0.161 62.154 62.300 0.025 0.000 0.888 89 V CB 1.450 33.243 31.823 -0.050 0.000 0.995 89 V HN 0.984 nan 8.190 nan 0.000 0.429 90 G N 2.256 111.106 108.800 0.084 0.000 2.489 90 G HA2 0.602 4.562 3.960 -0.000 0.000 0.305 90 G HA3 0.602 4.562 3.960 -0.000 0.000 0.305 90 G C -1.139 173.822 174.900 0.101 0.000 1.311 90 G CA -0.376 44.787 45.100 0.105 0.000 0.813 90 G HN 0.894 nan 8.290 nan 0.000 0.480 91 S N -1.340 114.406 115.700 0.077 0.000 2.651 91 S HA 0.762 5.232 4.470 -0.000 0.000 0.291 91 S C -0.015 174.614 174.600 0.048 0.000 1.141 91 S CA -0.110 58.127 58.200 0.061 0.000 1.027 91 S CB 0.997 64.218 63.200 0.036 0.000 1.043 91 S HN 1.550 nan 8.310 nan 0.000 0.530 92 C N -0.309 119.010 119.300 0.032 0.000 3.241 92 C HA 0.978 5.438 4.460 -0.000 0.000 0.312 92 C C 0.289 175.266 174.990 -0.021 0.000 1.350 92 C CA -0.961 58.069 59.018 0.021 0.000 1.415 92 C CB 0.577 28.331 27.740 0.023 0.000 1.770 92 C HN 0.894 nan 8.230 nan 0.000 0.466 93 G N 0.219 108.985 108.800 -0.056 0.000 2.389 93 G HA2 0.747 4.707 3.960 -0.000 0.000 0.317 93 G HA3 0.747 4.707 3.960 -0.000 0.000 0.317 93 G C -0.350 174.426 174.900 -0.207 0.000 1.137 93 G CA 0.042 45.051 45.100 -0.151 0.000 0.870 93 G HN 1.659 nan 8.290 nan 0.000 0.496 94 A N 0.634 123.249 122.820 -0.342 0.000 2.325 94 A HA 0.637 4.957 4.320 -0.000 0.000 0.333 94 A C 0.965 178.161 177.584 -0.648 0.000 1.155 94 A CA -0.130 51.652 52.037 -0.426 0.000 0.814 94 A CB 1.729 20.484 19.000 -0.407 0.000 1.206 94 A HN 1.550 nan 8.150 nan 0.000 0.482 95 V N -0.643 119.055 119.914 -0.360 0.000 3.635 95 V HA 0.221 4.341 4.120 -0.000 0.000 0.266 95 V C 0.549 176.627 176.094 -0.027 0.000 1.316 95 V CA 0.255 62.416 62.300 -0.231 0.000 1.060 95 V CB -0.759 31.005 31.823 -0.099 0.000 0.820 95 V HN 0.746 nan 8.190 nan 0.000 0.447 96 N N 1.257 119.963 118.700 0.009 0.000 2.498 96 N HA 0.295 5.035 4.740 -0.000 0.000 0.287 96 N C 1.243 176.895 175.510 0.237 0.000 1.097 96 N CA 0.838 53.952 53.050 0.106 0.000 0.973 96 N CB 2.237 40.760 38.487 0.059 0.000 1.153 96 N HN 0.427 nan 8.380 nan 0.000 0.472 97 E N 2.073 122.347 120.200 0.123 0.000 2.150 97 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 97 E C 1.628 178.250 176.600 0.036 0.000 0.985 97 E CA 1.381 57.805 56.400 0.041 0.000 0.814 97 E CB -0.916 28.778 29.700 -0.010 0.000 0.752 97 E HN 0.787 nan 8.360 nan 0.000 0.466 98 G N -0.318 108.512 108.800 0.049 0.000 2.679 98 G HA2 0.267 4.227 3.960 -0.000 0.000 0.212 98 G HA3 0.267 4.227 3.960 -0.000 0.000 0.212 98 G C 0.693 175.624 174.900 0.052 0.000 1.137 98 G CA 0.234 45.355 45.100 0.035 0.000 0.787 98 G HN 0.475 nan 8.290 nan 0.000 0.534 99 I N 1.164 121.792 120.570 0.097 0.000 2.378 99 I HA 0.338 4.508 4.170 -0.000 0.000 0.291 99 I C -0.518 175.690 176.117 0.150 0.000 0.992 99 I CA -0.913 60.446 61.300 0.098 0.000 1.154 99 I CB 1.912 39.955 38.000 0.072 0.000 1.315 99 I HN -0.152 nan 8.210 nan 0.000 0.448 100 K N 5.306 125.764 120.400 0.097 0.000 2.166 100 K HA 0.498 4.818 4.320 -0.000 0.000 0.245 100 K C -0.490 176.167 176.600 0.095 0.000 0.967 100 K CA -0.796 55.552 56.287 0.101 0.000 0.863 100 K CB 2.123 34.648 32.500 0.042 0.000 1.107 100 K HN 0.441 nan 8.250 nan 0.000 0.436 101 V N -0.265 119.707 119.914 0.096 0.000 2.788 101 V HA 0.107 4.227 4.120 -0.000 0.000 0.307 101 V C 0.742 176.863 176.094 0.045 0.000 1.069 101 V CA -0.089 62.250 62.300 0.064 0.000 1.173 101 V CB -0.436 31.421 31.823 0.055 0.000 0.925 101 V HN 0.859 nan 8.190 nan 0.000 0.492 102 R N -0.454 120.070 120.500 0.040 0.000 3.584 102 R HA -0.129 4.211 4.340 -0.000 0.000 0.488 102 R C -0.120 176.201 176.300 0.035 0.000 0.869 102 R CA 1.208 57.331 56.100 0.039 0.000 1.325 102 R CB -1.616 28.706 30.300 0.037 0.000 2.015 102 R HN 0.918 nan 8.270 nan 0.000 0.489 103 D N 0.534 120.955 120.400 0.034 0.000 2.372 103 D HA 0.255 4.895 4.640 -0.000 0.000 0.243 103 D C -0.059 176.255 176.300 0.024 0.000 1.121 103 D CA 0.089 54.106 54.000 0.029 0.000 0.898 103 D CB 1.030 41.850 40.800 0.032 0.000 1.202 103 D HN -0.115 nan 8.370 nan 0.000 0.428 104 V N 2.719 122.643 119.914 0.017 0.000 2.383 104 V HA 0.361 4.481 4.120 -0.000 0.000 0.275 104 V C 0.175 176.277 176.094 0.013 0.000 1.036 104 V CA -0.678 61.628 62.300 0.010 0.000 0.889 104 V CB 1.217 33.038 31.823 -0.003 0.000 0.985 104 V HN 0.374 nan 8.190 nan 0.000 0.459 105 V N 3.643 123.567 119.914 0.016 0.000 2.680 105 V HA 0.706 4.826 4.120 -0.000 0.000 0.309 105 V C -0.580 175.530 176.094 0.027 0.000 1.052 105 V CA -0.793 61.521 62.300 0.024 0.000 0.908 105 V CB 1.990 33.830 31.823 0.029 0.000 1.001 105 V HN 0.641 nan 8.190 nan 0.000 0.431 106 I N 3.254 123.844 120.570 0.033 0.000 2.378 106 I HA 0.590 4.760 4.170 -0.000 0.000 0.291 106 I C 0.911 177.069 176.117 0.068 0.000 0.992 106 I CA -0.482 60.843 61.300 0.042 0.000 1.154 106 I CB 1.932 39.947 38.000 0.024 0.000 1.315 106 I HN 0.916 nan 8.210 nan 0.000 0.448 107 G N 6.036 114.901 108.800 0.108 0.000 2.639 107 G HA2 0.200 4.160 3.960 -0.000 0.000 0.312 107 G HA3 0.200 4.160 3.960 -0.000 0.000 0.312 107 G C 0.685 175.690 174.900 0.175 0.000 0.911 107 G CA -0.378 44.817 45.100 0.159 0.000 1.410 107 G HN 0.711 nan 8.290 nan 0.000 0.469 108 M N 1.872 121.524 119.600 0.086 0.000 2.229 108 M HA 0.058 4.538 4.480 -0.000 0.000 0.264 108 M C 1.245 177.535 176.300 -0.017 0.000 1.063 108 M CA 1.282 56.592 55.300 0.016 0.000 1.114 108 M CB 0.228 32.842 32.600 0.023 0.000 1.387 108 M HN 0.491 nan 8.290 nan 0.000 0.420 109 G N -0.874 107.972 108.800 0.076 0.000 2.658 109 G HA2 0.699 4.659 3.960 -0.000 0.000 0.292 109 G HA3 0.699 4.659 3.960 -0.000 0.000 0.292 109 G C -1.984 173.044 174.900 0.212 0.000 1.320 109 G CA -0.401 44.756 45.100 0.094 0.000 0.933 109 G HN 0.305 nan 8.290 nan 0.000 0.476 110 A N -0.342 122.593 122.820 0.191 0.000 2.476 110 A HA 0.579 4.899 4.320 -0.000 0.000 0.280 110 A C -0.121 177.459 177.584 -0.008 0.000 1.081 110 A CA -0.546 51.544 52.037 0.089 0.000 0.753 110 A CB 0.278 19.276 19.000 -0.003 0.000 1.248 110 A HN 0.985 nan 8.150 nan 0.000 0.424 111 C N 0.715 119.996 119.300 -0.032 0.000 2.563 111 C HA 0.916 5.376 4.460 -0.000 0.000 0.358 111 C C 1.078 175.789 174.990 -0.466 0.000 1.336 111 C CA 0.024 58.978 59.018 -0.107 0.000 2.454 111 C CB 1.065 28.881 27.740 0.128 0.000 2.448 111 C HN 0.982 nan 8.230 nan 0.000 0.670 112 T N -0.619 113.606 114.554 -0.548 0.000 2.830 112 T HA 0.332 4.682 4.350 -0.000 0.000 0.322 112 T C -0.763 173.672 174.700 -0.441 0.000 1.501 112 T CA -0.367 61.280 62.100 -0.755 0.000 1.036 112 T CB 1.176 69.822 68.868 -0.369 0.000 1.379 112 T HN 0.783 nan 8.240 nan 0.000 0.493 113 D N 0.914 121.124 120.400 -0.318 0.000 2.395 113 D HA 0.254 4.894 4.640 -0.000 0.000 0.213 113 D C 0.809 177.089 176.300 -0.033 0.000 1.110 113 D CA -0.189 53.804 54.000 -0.011 0.000 0.835 113 D CB 0.273 41.172 40.800 0.165 0.000 0.965 113 D HN 0.304 nan 8.370 nan 0.000 0.505 114 S N -0.060 115.589 115.700 -0.086 0.000 2.645 114 S HA 0.269 4.739 4.470 -0.000 0.000 0.266 114 S C 0.805 175.386 174.600 -0.032 0.000 1.258 114 S CA -0.515 57.654 58.200 -0.053 0.000 0.990 114 S CB 1.611 64.767 63.200 -0.073 0.000 0.967 114 S HN 0.071 nan 8.310 nan 0.000 0.556 115 K N 1.004 121.392 120.400 -0.020 0.000 2.355 115 K HA 0.139 4.458 4.320 -0.000 0.000 0.198 115 K C 1.672 178.266 176.600 -0.011 0.000 1.039 115 K CA 0.578 56.860 56.287 -0.009 0.000 1.075 115 K CB -0.046 32.450 32.500 -0.007 0.000 0.870 115 K HN 0.601 nan 8.250 nan 0.000 0.540 116 V N -0.295 119.606 119.914 -0.021 0.000 2.324 116 V HA -0.289 3.831 4.120 -0.000 0.000 0.250 116 V C 1.418 177.496 176.094 -0.027 0.000 1.060 116 V CA 1.875 64.159 62.300 -0.026 0.000 1.042 116 V CB -0.553 31.249 31.823 -0.034 0.000 0.650 116 V HN 0.265 nan 8.190 nan 0.000 0.450 117 N N 0.462 119.154 118.700 -0.013 0.000 2.409 117 N HA -0.012 4.728 4.740 -0.000 0.000 0.179 117 N C 1.978 177.510 175.510 0.037 0.000 1.032 117 N CA 1.317 54.355 53.050 -0.019 0.000 0.898 117 N CB -0.412 38.117 38.487 0.070 0.000 0.971 117 N HN 0.583 nan 8.380 nan 0.000 0.441 118 R N 0.388 120.918 120.500 0.050 0.000 2.148 118 R HA 0.150 4.490 4.340 -0.000 0.000 0.223 118 R C 2.015 178.330 176.300 0.025 0.000 1.088 118 R CA 0.510 56.649 56.100 0.064 0.000 0.985 118 R CB -0.076 30.247 30.300 0.038 0.000 0.880 118 R HN 0.217 nan 8.270 nan 0.000 0.451 119 I N 0.299 120.870 120.570 0.002 0.000 2.315 119 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 119 I C 2.176 178.283 176.117 -0.017 0.000 1.117 119 I CA 1.279 62.569 61.300 -0.016 0.000 1.404 119 I CB -0.093 37.895 38.000 -0.021 0.000 1.071 119 I HN 0.113 nan 8.210 nan 0.000 0.419 120 R N -0.349 120.141 120.500 -0.017 0.000 2.148 120 R HA -0.084 4.256 4.340 -0.000 0.000 0.223 120 R C 0.831 177.180 176.300 0.081 0.000 1.088 120 R CA 1.008 57.094 56.100 -0.024 0.000 0.985 120 R CB 0.020 30.247 30.300 -0.122 0.000 0.880 120 R HN 0.156 nan 8.270 nan 0.000 0.451 121 F N 1.223 121.104 119.950 -0.116 0.000 2.928 121 F HA 0.275 4.802 4.527 -0.000 0.000 0.337 121 F C -0.240 175.509 175.800 -0.086 0.000 1.259 121 F CA -0.795 57.165 58.000 -0.067 0.000 1.267 121 F CB -0.010 38.996 39.000 0.009 0.000 0.986 121 F HN -0.189 nan 8.300 nan 0.000 0.507 122 K N 1.207 121.532 120.400 -0.125 0.000 3.077 122 K HA -0.324 3.996 4.320 -0.000 0.000 0.264 122 K C 0.368 176.708 176.600 -0.434 0.000 1.008 122 K CA 1.174 57.295 56.287 -0.276 0.000 0.740 122 K CB -1.211 31.083 32.500 -0.344 0.000 1.273 122 K HN 0.597 nan 8.250 nan 0.000 0.477 123 D N -1.455 118.820 120.400 -0.208 0.000 3.077 123 D HA -0.198 4.442 4.640 -0.000 0.000 0.217 123 D C -0.021 176.210 176.300 -0.116 0.000 1.162 123 D CA 1.622 55.531 54.000 -0.152 0.000 0.943 123 D CB -0.210 40.499 40.800 -0.151 0.000 1.122 123 D HN 0.525 nan 8.370 nan 0.000 0.413 124 H N 0.014 119.166 119.070 0.137 0.000 2.497 124 H HA 0.395 4.951 4.556 -0.000 0.000 0.348 124 H C 0.043 175.541 175.328 0.284 0.000 1.335 124 H CA -0.251 55.906 56.048 0.181 0.000 1.395 124 H CB 0.324 30.176 29.762 0.150 0.000 1.658 124 H HN -0.008 nan 8.280 nan 0.000 0.613 125 D N 0.950 121.580 120.400 0.384 0.000 2.352 125 D HA 0.076 4.716 4.640 -0.000 0.000 0.245 125 D C -0.387 176.055 176.300 0.237 0.000 1.224 125 D CA 0.010 54.154 54.000 0.240 0.000 0.879 125 D CB -0.439 40.433 40.800 0.120 0.000 1.057 125 D HN 0.226 nan 8.370 nan 0.000 0.491 126 F N 2.052 121.977 119.950 -0.041 0.000 2.424 126 F HA 0.425 4.952 4.527 -0.000 0.000 0.356 126 F C 0.235 175.907 175.800 -0.213 0.000 1.110 126 F CA -1.064 56.692 58.000 -0.408 0.000 1.161 126 F CB 0.781 39.404 39.000 -0.628 0.000 1.115 126 F HN 0.320 nan 8.300 nan 0.000 0.507 127 A N 6.144 128.436 122.820 -0.881 0.000 2.437 127 A HA 0.568 4.888 4.320 -0.000 0.000 0.303 127 A C 0.081 177.159 177.584 -0.844 0.000 1.324 127 A CA -0.174 51.491 52.037 -0.619 0.000 0.983 127 A CB -0.700 18.056 19.000 -0.406 0.000 1.142 127 A HN 1.026 nan 8.150 nan 0.000 0.541 128 A N 3.992 126.580 122.820 -0.387 0.000 2.410 128 A HA 0.533 4.853 4.320 -0.000 0.000 0.292 128 A C 0.253 177.838 177.584 0.003 0.000 1.232 128 A CA -0.156 51.848 52.037 -0.056 0.000 0.893 128 A CB -0.755 18.371 19.000 0.210 0.000 1.131 128 A HN 1.260 nan 8.150 nan 0.000 0.530 129 I N -0.590 119.863 120.570 -0.194 0.000 2.892 129 I HA 0.867 5.037 4.170 -0.000 0.000 0.306 129 I C 0.271 175.888 176.117 -0.833 0.000 1.078 129 I CA -1.209 59.859 61.300 -0.388 0.000 1.032 129 I CB 2.074 39.914 38.000 -0.266 0.000 1.229 129 I HN 0.510 nan 8.210 nan 0.000 0.435 130 A N 2.351 124.588 122.820 -0.971 0.000 2.280 130 A HA 0.277 4.597 4.320 -0.000 0.000 0.268 130 A C -0.443 176.947 177.584 -0.324 0.000 1.111 130 A CA -0.159 51.377 52.037 -0.834 0.000 0.814 130 A CB 0.202 18.913 19.000 -0.483 0.000 1.093 130 A HN 0.906 nan 8.150 nan 0.000 0.498 131 D N -1.213 119.075 120.400 -0.187 0.000 2.348 131 D HA 0.153 4.793 4.640 -0.000 0.000 0.253 131 D C 0.808 177.087 176.300 -0.035 0.000 1.161 131 D CA -0.052 53.908 54.000 -0.066 0.000 0.876 131 D CB 0.246 41.024 40.800 -0.037 0.000 1.160 131 D HN 0.489 nan 8.370 nan 0.000 0.459 132 Y N 4.318 124.572 120.300 -0.077 0.000 2.114 132 Y HA -0.265 4.285 4.550 -0.000 0.000 0.282 132 Y C 1.748 177.626 175.900 -0.037 0.000 1.165 132 Y CA 1.597 59.663 58.100 -0.057 0.000 1.148 132 Y CB 0.130 38.562 38.460 -0.046 0.000 0.972 132 Y HN 0.419 nan 8.280 nan 0.000 0.504 133 K N -0.226 119.991 120.400 -0.306 0.000 2.097 133 K HA -0.204 4.116 4.320 -0.000 0.000 0.206 133 K C 2.096 178.533 176.600 -0.272 0.000 1.049 133 K CA 2.048 58.126 56.287 -0.348 0.000 0.933 133 K CB -0.214 32.226 32.500 -0.101 0.000 0.717 133 K HN 0.442 nan 8.250 nan 0.000 0.442 134 M N 0.153 119.652 119.600 -0.169 0.000 2.117 134 M HA -0.170 4.310 4.480 -0.000 0.000 0.262 134 M C 2.164 178.381 176.300 -0.138 0.000 1.065 134 M CA 1.286 56.517 55.300 -0.116 0.000 1.114 134 M CB -0.240 32.323 32.600 -0.062 0.000 1.361 134 M HN -0.046 nan 8.290 nan 0.000 0.408 135 V N 0.735 120.545 119.914 -0.173 0.000 2.295 135 V HA -0.308 3.812 4.120 -0.000 0.000 0.246 135 V C 2.354 178.339 176.094 -0.182 0.000 1.049 135 V CA 2.130 64.345 62.300 -0.142 0.000 1.024 135 V CB -0.797 30.961 31.823 -0.108 0.000 0.648 135 V HN 0.475 nan 8.190 nan 0.000 0.447 136 K N 0.318 120.511 120.400 -0.344 0.000 2.032 136 K HA -0.213 4.107 4.320 -0.000 0.000 0.209 136 K C 2.181 178.679 176.600 -0.170 0.000 1.048 136 K CA 1.749 57.852 56.287 -0.306 0.000 0.927 136 K CB -0.429 31.740 32.500 -0.552 0.000 0.712 136 K HN 0.412 nan 8.250 nan 0.000 0.441 137 A N 0.928 123.652 122.820 -0.160 0.000 1.883 137 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 137 A C 2.365 179.909 177.584 -0.067 0.000 1.186 137 A CA 2.045 54.027 52.037 -0.092 0.000 0.624 137 A CB -0.998 17.955 19.000 -0.078 0.000 0.822 137 A HN 0.517 nan 8.150 nan 0.000 0.444 138 A N -0.675 122.102 122.820 -0.072 0.000 1.902 138 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 138 A C 2.096 179.654 177.584 -0.044 0.000 1.181 138 A CA 1.787 53.792 52.037 -0.055 0.000 0.623 138 A CB -0.504 18.465 19.000 -0.051 0.000 0.818 138 A HN 0.561 nan 8.150 nan 0.000 0.443 139 E N 0.033 120.205 120.200 -0.047 0.000 2.110 139 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 139 E C 1.675 178.260 176.600 -0.024 0.000 0.988 139 E CA 1.344 57.726 56.400 -0.030 0.000 0.804 139 E CB -0.132 29.552 29.700 -0.027 0.000 0.745 139 E HN 0.607 nan 8.360 nan 0.000 0.458 140 E N 0.470 120.651 120.200 -0.031 0.000 2.072 140 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 140 E C 2.018 178.612 176.600 -0.012 0.000 0.985 140 E CA 0.950 57.338 56.400 -0.019 0.000 0.801 140 E CB -0.441 29.246 29.700 -0.022 0.000 0.750 140 E HN 0.319 nan 8.360 nan 0.000 0.452 141 A N 1.850 124.660 122.820 -0.016 0.000 1.883 141 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 141 A C 2.465 180.045 177.584 -0.006 0.000 1.186 141 A CA 2.288 54.320 52.037 -0.008 0.000 0.624 141 A CB -0.680 18.309 19.000 -0.018 0.000 0.822 141 A HN 0.276 nan 8.150 nan 0.000 0.444 142 A N -0.338 122.473 122.820 -0.014 0.000 1.902 142 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 142 A C 2.078 179.661 177.584 -0.001 0.000 1.181 142 A CA 2.318 54.349 52.037 -0.010 0.000 0.623 142 A CB -0.445 18.547 19.000 -0.013 0.000 0.818 142 A HN 0.462 nan 8.150 nan 0.000 0.443 143 K N 0.204 120.603 120.400 -0.001 0.000 2.103 143 K HA -0.039 4.281 4.320 -0.000 0.000 0.207 143 K C 1.827 178.431 176.600 0.006 0.000 1.048 143 K CA 1.574 57.863 56.287 0.003 0.000 0.930 143 K CB -0.480 32.022 32.500 0.003 0.000 0.716 143 K HN 0.353 nan 8.250 nan 0.000 0.444 144 A N 0.254 123.078 122.820 0.007 0.000 2.121 144 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 144 A C 1.500 179.093 177.584 0.015 0.000 1.154 144 A CA 1.031 53.075 52.037 0.011 0.000 0.679 144 A CB -0.222 18.786 19.000 0.014 0.000 0.795 144 A HN 0.289 nan 8.150 nan 0.000 0.458 145 R N -1.404 119.104 120.500 0.014 0.000 2.468 145 R HA 0.256 4.596 4.340 -0.000 0.000 0.280 145 R C 0.983 177.292 176.300 0.016 0.000 0.963 145 R CA 0.399 56.509 56.100 0.018 0.000 1.083 145 R CB 0.153 30.464 30.300 0.019 0.000 1.200 145 R HN 0.546 nan 8.270 nan 0.000 0.541 146 G N 1.957 110.765 108.800 0.013 0.000 2.198 146 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.260 146 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.260 146 G C 0.062 174.968 174.900 0.011 0.000 1.025 146 G CA 0.165 45.272 45.100 0.012 0.000 0.769 146 G HN 0.277 nan 8.290 nan 0.000 0.507 147 I N 0.865 121.441 120.570 0.009 0.000 2.336 147 I HA 0.524 4.694 4.170 -0.000 0.000 0.292 147 I C 0.631 176.752 176.117 0.006 0.000 0.991 147 I CA 0.076 61.380 61.300 0.007 0.000 1.227 147 I CB 1.448 39.450 38.000 0.003 0.000 1.366 147 I HN 0.228 nan 8.210 nan 0.000 0.466 148 D N 6.628 127.033 120.400 0.009 0.000 2.295 148 D HA 0.527 5.167 4.640 -0.000 0.000 0.248 148 D C -0.120 176.186 176.300 0.009 0.000 1.154 148 D CA -0.381 53.625 54.000 0.009 0.000 0.857 148 D CB 1.287 42.094 40.800 0.012 0.000 1.117 148 D HN 0.435 nan 8.370 nan 0.000 0.468 149 V N -2.391 117.528 119.914 0.008 0.000 2.769 149 V HA 0.987 5.107 4.120 -0.000 0.000 0.312 149 V C 0.234 176.337 176.094 0.015 0.000 1.058 149 V CA -1.120 61.186 62.300 0.009 0.000 0.952 149 V CB 0.918 32.743 31.823 0.003 0.000 1.019 149 V HN 0.864 nan 8.190 nan 0.000 0.445 150 K N 2.455 122.866 120.400 0.019 0.000 2.240 150 K HA 0.766 5.086 4.320 -0.000 0.000 0.271 150 K C -0.769 175.848 176.600 0.028 0.000 1.018 150 K CA -0.408 55.894 56.287 0.024 0.000 0.874 150 K CB 1.331 33.847 32.500 0.027 0.000 1.098 150 K HN 1.056 nan 8.250 nan 0.000 0.458 151 V N 2.173 122.105 119.914 0.030 0.000 2.370 151 V HA 0.869 4.989 4.120 -0.000 0.000 0.283 151 V C 0.875 176.994 176.094 0.042 0.000 1.023 151 V CA 0.281 62.602 62.300 0.035 0.000 0.857 151 V CB 0.737 32.579 31.823 0.032 0.000 0.985 151 V HN 1.232 nan 8.190 nan 0.000 0.443 152 G N 4.174 113.004 108.800 0.051 0.000 2.512 152 G HA2 0.187 4.147 3.960 -0.000 0.000 0.186 152 G HA3 0.187 4.147 3.960 -0.000 0.000 0.186 152 G C -1.299 173.644 174.900 0.071 0.000 1.189 152 G CA -0.575 44.558 45.100 0.056 0.000 0.994 152 G HN 0.430 nan 8.290 nan 0.000 0.506 153 N N 0.784 119.532 118.700 0.081 0.000 2.426 153 N HA 0.607 5.347 4.740 -0.000 0.000 0.275 153 N C -0.204 175.374 175.510 0.114 0.000 1.019 153 N CA -0.192 52.917 53.050 0.100 0.000 0.941 153 N CB 1.318 39.870 38.487 0.109 0.000 1.123 153 N HN 0.368 nan 8.380 nan 0.000 0.486 154 L N 1.381 122.675 121.223 0.118 0.000 2.431 154 L HA 0.531 4.871 4.340 -0.000 0.000 0.260 154 L C -0.304 176.669 176.870 0.171 0.000 1.098 154 L CA -0.850 54.061 54.840 0.119 0.000 0.800 154 L CB 0.777 42.878 42.059 0.070 0.000 1.210 154 L HN 0.384 nan 8.230 nan 0.000 0.465 155 F N -0.021 119.946 119.950 0.027 0.000 2.507 155 F HA 0.388 4.915 4.527 -0.000 0.000 0.328 155 F C -0.433 175.376 175.800 0.016 0.000 1.136 155 F CA -0.436 57.580 58.000 0.027 0.000 0.930 155 F CB 1.594 40.621 39.000 0.045 0.000 1.166 155 F HN 0.240 nan 8.300 nan 0.000 0.436 156 S N 5.614 121.065 115.700 -0.415 0.000 2.415 156 S HA 0.690 5.160 4.470 -0.000 0.000 0.313 156 S C 0.029 174.435 174.600 -0.325 0.000 1.067 156 S CA -0.586 57.461 58.200 -0.254 0.000 1.099 156 S CB 0.728 63.785 63.200 -0.239 0.000 0.991 156 S HN 0.819 nan 8.310 nan 0.000 0.491 157 A N 2.708 125.542 122.820 0.025 0.000 2.354 157 A HA 0.417 4.737 4.320 -0.000 0.000 0.269 157 A C 1.125 178.752 177.584 0.072 0.000 1.109 157 A CA -0.470 51.663 52.037 0.160 0.000 0.800 157 A CB 0.302 19.475 19.000 0.288 0.000 1.045 157 A HN 0.725 nan 8.150 nan 0.000 0.489 158 E N 1.165 121.404 120.200 0.064 0.000 2.122 158 E HA 0.048 4.398 4.350 -0.000 0.000 0.190 158 E C -0.178 176.478 176.600 0.093 0.000 0.977 158 E CA 0.802 57.233 56.400 0.053 0.000 0.820 158 E CB 0.019 29.740 29.700 0.035 0.000 0.770 158 E HN 0.637 nan 8.360 nan 0.000 0.462 159 L N 1.435 122.724 121.223 0.109 0.000 2.294 159 L HA 0.220 4.560 4.340 -0.000 0.000 0.283 159 L C 0.811 177.766 176.870 0.142 0.000 1.015 159 L CA -0.572 54.349 54.840 0.135 0.000 0.831 159 L CB 0.998 43.123 42.059 0.109 0.000 1.217 159 L HN -0.043 nan 8.230 nan 0.000 0.420 160 F N 3.486 123.438 119.950 0.004 0.000 2.102 160 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 160 F C 0.737 176.394 175.800 -0.238 0.000 1.105 160 F CA 1.090 59.010 58.000 -0.134 0.000 1.239 160 F CB 0.088 38.943 39.000 -0.242 0.000 0.991 160 F HN 0.282 nan 8.300 nan 0.000 0.474 161 Y N 1.377 121.823 120.300 0.244 0.000 2.714 161 Y HA 0.189 4.739 4.550 -0.000 0.000 0.333 161 Y C 0.723 176.658 175.900 0.059 0.000 1.220 161 Y CA -0.506 57.668 58.100 0.124 0.000 1.513 161 Y CB -0.407 38.157 38.460 0.174 0.000 1.435 161 Y HN -0.208 nan 8.280 nan 0.000 0.489 162 T N 4.354 118.952 114.554 0.073 0.000 2.888 162 T HA 0.046 4.396 4.350 -0.000 0.000 0.301 162 T C -1.046 173.667 174.700 0.022 0.000 1.001 162 T CA -1.241 60.867 62.100 0.014 0.000 1.147 162 T CB 0.667 69.458 68.868 -0.128 0.000 0.931 162 T HN 0.422 nan 8.240 nan 0.000 0.541 163 P HA 0.181 nan 4.420 nan 0.000 0.241 163 P C -0.173 177.108 177.300 -0.032 0.000 1.191 163 P CA 0.454 63.558 63.100 0.007 0.000 0.771 163 P CB 0.278 31.987 31.700 0.015 0.000 0.929 164 D N 0.338 120.685 120.400 -0.088 0.000 2.400 164 D HA 0.165 4.805 4.640 -0.000 0.000 0.272 164 D C -1.826 174.323 176.300 -0.251 0.000 1.220 164 D CA -2.040 51.882 54.000 -0.130 0.000 0.897 164 D CB 0.895 41.621 40.800 -0.124 0.000 1.134 164 D HN -0.086 nan 8.370 nan 0.000 0.507 165 P HA -0.083 nan 4.420 nan 0.000 0.230 165 P C 1.237 178.433 177.300 -0.174 0.000 1.158 165 P CA 0.513 63.491 63.100 -0.204 0.000 0.769 165 P CB 0.118 31.852 31.700 0.056 0.000 0.807 166 S N -1.206 114.415 115.700 -0.131 0.000 2.507 166 S HA -0.099 4.371 4.470 -0.000 0.000 0.235 166 S C 1.855 176.375 174.600 -0.133 0.000 0.988 166 S CA 0.548 58.700 58.200 -0.080 0.000 0.944 166 S CB -0.974 62.195 63.200 -0.051 0.000 0.762 166 S HN -0.080 nan 8.310 nan 0.000 0.526 167 M N 1.288 120.715 119.600 -0.288 0.000 2.279 167 M HA 0.216 4.696 4.480 -0.000 0.000 0.264 167 M C 1.254 177.374 176.300 -0.301 0.000 1.062 167 M CA 1.070 56.170 55.300 -0.333 0.000 1.099 167 M CB -1.039 31.275 32.600 -0.476 0.000 1.394 167 M HN 0.439 nan 8.290 nan 0.000 0.426 168 F N -0.084 119.771 119.950 -0.158 0.000 2.234 168 F HA -0.193 4.334 4.527 0.000 0.000 0.299 168 F C 1.592 177.333 175.800 -0.098 0.000 1.087 168 F CA 0.883 58.789 58.000 -0.156 0.000 1.340 168 F CB -0.500 38.423 39.000 -0.128 0.000 1.031 168 F HN 0.214 nan 8.300 nan 0.000 0.500 169 D N -0.078 120.382 120.400 0.099 0.000 2.149 169 D HA -0.126 4.514 4.640 -0.000 0.000 0.201 169 D C 2.246 178.574 176.300 0.047 0.000 0.972 169 D CA 0.834 54.870 54.000 0.060 0.000 0.835 169 D CB -0.330 40.495 40.800 0.042 0.000 0.966 169 D HN 0.018 nan 8.370 nan 0.000 0.476 170 V N 0.583 120.519 119.914 0.037 0.000 2.427 170 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 170 V C 2.252 178.439 176.094 0.155 0.000 1.051 170 V CA 1.380 63.742 62.300 0.105 0.000 1.048 170 V CB -0.399 31.458 31.823 0.057 0.000 0.666 170 V HN 0.259 nan 8.190 nan 0.000 0.456 171 M N -0.039 119.583 119.600 0.037 0.000 2.117 171 M HA -0.180 4.300 4.480 -0.000 0.000 0.262 171 M C 2.120 178.472 176.300 0.087 0.000 1.065 171 M CA 2.220 57.543 55.300 0.037 0.000 1.114 171 M CB -0.582 31.973 32.600 -0.075 0.000 1.361 171 M HN 0.389 nan 8.290 nan 0.000 0.408 172 D N 0.725 121.160 120.400 0.058 0.000 2.097 172 D HA -0.206 4.434 4.640 -0.000 0.000 0.195 172 D C 1.848 178.154 176.300 0.009 0.000 0.989 172 D CA 1.532 55.554 54.000 0.038 0.000 0.827 172 D CB -0.112 40.709 40.800 0.036 0.000 0.966 172 D HN 0.219 nan 8.370 nan 0.000 0.456 173 K N -1.218 119.174 120.400 -0.013 0.000 2.103 173 K HA -0.199 4.120 4.320 -0.000 0.000 0.207 173 K C 1.287 177.705 176.600 -0.302 0.000 1.048 173 K CA 1.151 57.341 56.287 -0.162 0.000 0.930 173 K CB -0.291 32.094 32.500 -0.192 0.000 0.716 173 K HN 0.267 nan 8.250 nan 0.000 0.444 174 Y N -0.423 119.885 120.300 0.013 0.000 2.470 174 Y HA 0.206 4.756 4.550 -0.000 0.000 0.284 174 Y C 1.229 177.146 175.900 0.027 0.000 1.188 174 Y CA 0.429 58.541 58.100 0.021 0.000 1.269 174 Y CB 0.938 39.414 38.460 0.027 0.000 1.094 174 Y HN 0.373 nan 8.280 nan 0.000 0.518 175 G N 0.167 109.018 108.800 0.086 0.000 2.157 175 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.248 175 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.248 175 G C 0.024 174.975 174.900 0.085 0.000 0.979 175 G CA -0.298 44.845 45.100 0.071 0.000 0.650 175 G HN 0.150 nan 8.290 nan 0.000 0.529 176 I N 1.491 122.124 120.570 0.106 0.000 2.906 176 I HA 0.095 4.265 4.170 -0.000 0.000 0.301 176 I C 2.063 178.221 176.117 0.068 0.000 1.221 176 I CA 1.050 62.413 61.300 0.105 0.000 1.435 176 I CB 1.145 39.219 38.000 0.124 0.000 1.345 176 I HN 0.494 nan 8.210 nan 0.000 0.558 177 V N 3.815 123.769 119.914 0.067 0.000 2.878 177 V HA 0.457 4.577 4.120 -0.000 0.000 0.250 177 V C 0.867 176.976 176.094 0.025 0.000 1.075 177 V CA 1.081 63.407 62.300 0.043 0.000 1.096 177 V CB -0.716 31.134 31.823 0.046 0.000 0.724 177 V HN 0.829 nan 8.190 nan 0.000 0.467 178 G N -0.794 108.032 108.800 0.043 0.000 2.732 178 G HA2 0.511 4.471 3.960 -0.000 0.000 0.296 178 G HA3 0.511 4.471 3.960 -0.000 0.000 0.296 178 G C -1.737 173.204 174.900 0.068 0.000 1.448 178 G CA 0.097 45.210 45.100 0.022 0.000 0.911 178 G HN 0.819 nan 8.290 nan 0.000 0.528 179 V N 0.818 120.760 119.914 0.048 0.000 2.417 179 V HA 0.898 5.018 4.120 -0.000 0.000 0.291 179 V C -0.231 175.924 176.094 0.101 0.000 1.024 179 V CA -0.198 62.179 62.300 0.127 0.000 0.861 179 V CB 1.015 32.930 31.823 0.153 0.000 0.985 179 V HN 1.153 nan 8.190 nan 0.000 0.436 180 E N 5.737 126.014 120.200 0.129 0.000 2.359 180 E HA 0.579 4.929 4.350 -0.000 0.000 0.223 180 E C -0.301 176.356 176.600 0.095 0.000 0.877 180 E CA -0.697 55.762 56.400 0.098 0.000 0.887 180 E CB 1.321 31.058 29.700 0.061 0.000 1.890 180 E HN 0.425 nan 8.360 nan 0.000 0.419 181 M N -0.079 119.556 119.600 0.058 0.000 2.268 181 M HA 0.223 4.703 4.480 -0.000 0.000 0.355 181 M C 0.018 176.296 176.300 -0.036 0.000 0.938 181 M CA 0.029 55.350 55.300 0.035 0.000 1.025 181 M CB 1.001 33.652 32.600 0.086 0.000 1.773 181 M HN 0.613 nan 8.290 nan 0.000 0.613 182 E N -0.477 119.673 120.200 -0.082 0.000 2.665 182 E HA 0.306 4.656 4.350 -0.000 0.000 0.225 182 E C 1.268 177.715 176.600 -0.254 0.000 0.922 182 E CA 0.579 56.879 56.400 -0.166 0.000 1.242 182 E CB -0.140 29.432 29.700 -0.214 0.000 1.197 182 E HN 0.203 nan 8.360 nan 0.000 0.581 183 A N 2.039 124.687 122.820 -0.286 0.000 1.940 183 A HA 0.037 4.357 4.320 -0.000 0.000 0.219 183 A C 2.423 179.638 177.584 -0.616 0.000 1.176 183 A CA 2.217 53.935 52.037 -0.532 0.000 0.631 183 A CB -0.601 18.101 19.000 -0.497 0.000 0.814 183 A HN 0.311 nan 8.150 nan 0.000 0.446 184 A N -0.686 121.937 122.820 -0.327 0.000 1.969 184 A HA 0.186 4.506 4.320 -0.000 0.000 0.218 184 A C 2.318 179.839 177.584 -0.105 0.000 1.169 184 A CA 1.736 53.669 52.037 -0.173 0.000 0.635 184 A CB -1.105 17.808 19.000 -0.144 0.000 0.810 184 A HN 0.674 nan 8.150 nan 0.000 0.445 185 G N 0.045 108.758 108.800 -0.145 0.000 2.403 185 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.216 185 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.216 185 G C 1.494 176.348 174.900 -0.077 0.000 1.154 185 G CA 0.993 46.036 45.100 -0.095 0.000 0.784 185 G HN 0.469 nan 8.290 nan 0.000 0.538 186 I N -0.575 119.903 120.570 -0.153 0.000 2.252 186 I HA -0.170 4.000 4.170 -0.000 0.000 0.245 186 I C 2.460 178.635 176.117 0.097 0.000 1.102 186 I CA 1.036 62.283 61.300 -0.088 0.000 1.385 186 I CB -0.374 37.519 38.000 -0.178 0.000 1.064 186 I HN 0.211 nan 8.210 nan 0.000 0.414 187 Y N 0.776 121.086 120.300 0.017 0.000 2.224 187 Y HA -0.159 4.391 4.550 -0.000 0.000 0.289 187 Y C 2.724 178.691 175.900 0.113 0.000 1.146 187 Y CA 0.397 58.534 58.100 0.061 0.000 1.182 187 Y CB -0.570 37.922 38.460 0.053 0.000 0.983 187 Y HN 0.203 nan 8.280 nan 0.000 0.524 188 G N -0.426 108.513 108.800 0.231 0.000 2.408 188 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.217 188 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.217 188 G C 1.664 176.588 174.900 0.041 0.000 1.150 188 G CA 0.955 46.112 45.100 0.095 0.000 0.776 188 G HN 0.230 nan 8.290 nan 0.000 0.542 189 V N 1.414 121.384 119.914 0.094 0.000 2.358 189 V HA -0.077 4.043 4.120 -0.000 0.000 0.246 189 V C 3.300 179.526 176.094 0.221 0.000 1.047 189 V CA 1.880 64.282 62.300 0.171 0.000 1.035 189 V CB -0.621 31.265 31.823 0.105 0.000 0.658 189 V HN 0.457 nan 8.190 nan 0.000 0.452 190 A N 0.008 122.930 122.820 0.171 0.000 1.902 190 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 190 A C 2.405 180.071 177.584 0.138 0.000 1.181 190 A CA 2.148 54.281 52.037 0.160 0.000 0.623 190 A CB -0.724 18.370 19.000 0.156 0.000 0.818 190 A HN 0.563 nan 8.150 nan 0.000 0.443 191 A N -0.468 122.427 122.820 0.125 0.000 1.898 191 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 191 A C 2.035 179.611 177.584 -0.013 0.000 1.181 191 A CA 1.729 53.816 52.037 0.083 0.000 0.620 191 A CB -0.518 18.579 19.000 0.163 0.000 0.819 191 A HN 0.671 nan 8.150 nan 0.000 0.442 192 E N -1.453 118.702 120.200 -0.075 0.000 2.110 192 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 192 E C 0.855 177.235 176.600 -0.366 0.000 0.988 192 E CA 1.241 57.491 56.400 -0.249 0.000 0.804 192 E CB -0.168 29.340 29.700 -0.320 0.000 0.745 192 E HN 0.760 nan 8.360 nan 0.000 0.458 193 Y N -0.761 119.535 120.300 -0.007 0.000 2.524 193 Y HA 0.317 4.867 4.550 -0.000 0.000 0.266 193 Y C 1.016 176.924 175.900 0.013 0.000 1.180 193 Y CA 0.152 58.254 58.100 0.002 0.000 1.244 193 Y CB 1.188 39.649 38.460 0.002 0.000 1.125 193 Y HN 0.167 nan 8.280 nan 0.000 0.524 194 G N 0.764 109.623 108.800 0.099 0.000 2.273 194 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.280 194 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.280 194 G C 0.198 175.152 174.900 0.090 0.000 1.047 194 G CA 0.224 45.371 45.100 0.078 0.000 0.869 194 G HN 0.640 nan 8.290 nan 0.000 0.502 195 A N -0.836 122.047 122.820 0.105 0.000 2.373 195 A HA 0.956 5.276 4.320 -0.000 0.000 0.291 195 A C 0.212 177.839 177.584 0.072 0.000 1.171 195 A CA -0.561 51.527 52.037 0.085 0.000 0.922 195 A CB 1.141 20.193 19.000 0.087 0.000 1.400 195 A HN 0.417 nan 8.150 nan 0.000 0.474 196 K N -0.664 119.772 120.400 0.059 0.000 2.324 196 K HA 0.709 5.029 4.320 -0.000 0.000 0.253 196 K C -0.806 175.828 176.600 0.058 0.000 0.932 196 K CA -0.303 56.011 56.287 0.045 0.000 0.799 196 K CB 2.301 34.817 32.500 0.027 0.000 1.154 196 K HN 0.909 nan 8.250 nan 0.000 0.425 197 A N 2.134 124.991 122.820 0.062 0.000 2.587 197 A HA 0.832 5.151 4.320 -0.000 0.000 0.293 197 A C -2.060 175.607 177.584 0.138 0.000 1.087 197 A CA -0.665 51.450 52.037 0.130 0.000 0.692 197 A CB 1.506 20.650 19.000 0.239 0.000 1.291 197 A HN 0.535 nan 8.150 nan 0.000 0.407 198 L N 0.244 121.594 121.223 0.211 0.000 2.472 198 L HA 0.838 5.178 4.340 -0.000 0.000 0.260 198 L C -0.587 176.418 176.870 0.224 0.000 0.963 198 L CA 0.017 54.987 54.840 0.216 0.000 0.829 198 L CB 1.982 44.081 42.059 0.067 0.000 1.348 198 L HN 1.408 nan 8.230 nan 0.000 0.408 199 A N 5.798 128.771 122.820 0.255 0.000 2.304 199 A HA 0.840 5.160 4.320 -0.000 0.000 0.314 199 A C -0.972 176.661 177.584 0.081 0.000 1.187 199 A CA -0.394 51.710 52.037 0.111 0.000 0.810 199 A CB 0.429 19.434 19.000 0.009 0.000 1.183 199 A HN 0.628 nan 8.150 nan 0.000 0.487 200 I N 1.471 122.064 120.570 0.039 0.000 2.474 200 I HA 0.520 4.690 4.170 -0.000 0.000 0.294 200 I C -0.564 175.561 176.117 0.014 0.000 1.005 200 I CA -0.500 60.809 61.300 0.015 0.000 1.113 200 I CB 1.928 39.915 38.000 -0.021 0.000 1.289 200 I HN 0.584 nan 8.210 nan 0.000 0.436 201 C N 2.485 121.795 119.300 0.017 0.000 3.090 201 C HA 0.630 5.090 4.460 -0.000 0.000 0.305 201 C C 0.170 175.175 174.990 0.025 0.000 1.292 201 C CA -0.579 58.456 59.018 0.028 0.000 1.482 201 C CB 2.244 30.006 27.740 0.036 0.000 1.897 201 C HN 0.755 nan 8.230 nan 0.000 0.469 202 T N 0.961 115.541 114.554 0.043 0.000 2.792 202 T HA 0.503 4.853 4.350 -0.000 0.000 0.280 202 T C -0.674 174.049 174.700 0.040 0.000 0.990 202 T CA -0.177 61.949 62.100 0.045 0.000 0.960 202 T CB 0.608 69.519 68.868 0.072 0.000 0.939 202 T HN 0.498 nan 8.240 nan 0.000 0.439 203 V N 6.292 126.222 119.914 0.027 0.000 2.409 203 V HA 0.112 4.232 4.120 -0.000 0.000 0.270 203 V C 1.574 177.679 176.094 0.019 0.000 1.019 203 V CA 0.621 62.929 62.300 0.012 0.000 1.066 203 V CB 0.292 32.121 31.823 0.009 0.000 1.021 203 V HN 1.082 nan 8.190 nan 0.000 0.476 204 S N 1.763 117.470 115.700 0.011 0.000 2.503 204 S HA 0.267 4.737 4.470 -0.000 0.000 0.215 204 S C 0.555 175.158 174.600 0.005 0.000 1.003 204 S CA 0.399 58.607 58.200 0.013 0.000 0.910 204 S CB -0.063 63.144 63.200 0.011 0.000 0.790 204 S HN 0.922 nan 8.310 nan 0.000 0.514 205 D N -0.090 120.301 120.400 -0.015 0.000 2.736 205 D HA 0.435 5.075 4.640 -0.000 0.000 0.223 205 D C -1.584 174.676 176.300 -0.067 0.000 1.231 205 D CA -0.689 53.297 54.000 -0.023 0.000 0.818 205 D CB 0.656 41.434 40.800 -0.038 0.000 1.587 205 D HN 0.295 nan 8.370 nan 0.000 0.463 206 H N 1.711 120.738 119.070 -0.072 0.000 2.641 206 H HA 0.357 4.913 4.556 -0.000 0.000 0.295 206 H C 0.879 176.125 175.328 -0.137 0.000 1.070 206 H CA -0.258 55.735 56.048 -0.091 0.000 1.257 206 H CB 1.080 30.804 29.762 -0.064 0.000 1.393 206 H HN 0.510 nan 8.280 nan 0.000 0.464 207 I N 3.973 124.354 120.570 -0.314 0.000 2.361 207 I HA -0.275 3.895 4.170 -0.000 0.000 0.251 207 I C 2.567 178.583 176.117 -0.167 0.000 1.133 207 I CA 1.538 62.631 61.300 -0.346 0.000 1.413 207 I CB -0.020 37.550 38.000 -0.715 0.000 1.073 207 I HN 0.543 nan 8.210 nan 0.000 0.424 208 K N 0.390 120.824 120.400 0.057 0.000 2.063 208 K HA -0.067 4.253 4.320 -0.000 0.000 0.204 208 K C 2.131 178.792 176.600 0.101 0.000 1.039 208 K CA 1.459 57.813 56.287 0.110 0.000 0.957 208 K CB -1.553 31.049 32.500 0.171 0.000 0.764 208 K HN 0.455 nan 8.250 nan 0.000 0.447 209 T N -3.661 110.971 114.554 0.129 0.000 3.055 209 T HA 0.299 4.649 4.350 -0.000 0.000 0.265 209 T C 1.835 176.528 174.700 -0.012 0.000 1.111 209 T CA 1.451 63.514 62.100 -0.063 0.000 1.118 209 T CB -0.087 68.608 68.868 -0.288 0.000 0.909 209 T HN 1.508 nan 8.240 nan 0.000 0.501 210 G N 0.758 109.584 108.800 0.043 0.000 2.225 210 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.254 210 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.254 210 G C 0.121 175.035 174.900 0.023 0.000 0.988 210 G CA 0.238 45.349 45.100 0.018 0.000 0.625 210 G HN 0.622 nan 8.290 nan 0.000 0.527 218 R N 1.213 121.735 120.500 0.036 0.000 2.066 218 R HA -0.083 4.257 4.340 -0.000 0.000 0.232 218 R C 1.951 178.297 176.300 0.077 0.000 1.131 218 R CA 2.176 58.300 56.100 0.041 0.000 0.955 218 R CB -1.180 29.121 30.300 0.002 0.000 0.851 218 R HN 0.064 nan 8.270 nan 0.000 0.432 219 Q N 0.472 120.302 119.800 0.050 0.000 2.061 219 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 219 Q C 2.403 178.529 176.000 0.210 0.000 0.984 219 Q CA 3.093 58.953 55.803 0.096 0.000 0.846 219 Q CB -0.913 27.855 28.738 0.050 0.000 0.902 219 Q HN 0.781 nan 8.270 nan 0.000 0.421 220 N N -0.967 117.821 118.700 0.146 0.000 2.069 220 N HA -0.200 4.540 4.740 -0.000 0.000 0.191 220 N C 1.913 177.505 175.510 0.137 0.000 1.031 220 N CA 2.029 55.164 53.050 0.140 0.000 0.852 220 N CB -1.425 37.117 38.487 0.092 0.000 1.018 220 N HN 0.435 nan 8.380 nan 0.000 0.423 221 T N -1.298 113.328 114.554 0.120 0.000 2.951 221 T HA 0.023 4.373 4.350 -0.000 0.000 0.268 221 T C 1.607 176.373 174.700 0.109 0.000 1.073 221 T CA 1.056 63.212 62.100 0.094 0.000 1.134 221 T CB -0.543 68.369 68.868 0.074 0.000 0.884 221 T HN 0.507 nan 8.240 nan 0.000 0.479 222 F N 2.550 122.510 119.950 0.017 0.000 2.146 222 F HA -0.047 4.479 4.527 -0.000 0.000 0.298 222 F C 1.981 177.791 175.800 0.016 0.000 1.096 222 F CA 1.291 59.291 58.000 0.000 0.000 1.275 222 F CB -0.419 38.570 39.000 -0.019 0.000 1.008 222 F HN 0.131 nan 8.300 nan 0.000 0.480 223 N N 0.903 119.671 118.700 0.113 0.000 2.166 223 N HA -0.169 4.571 4.740 -0.000 0.000 0.186 223 N C 1.703 177.172 175.510 -0.068 0.000 1.019 223 N CA 1.625 54.733 53.050 0.096 0.000 0.856 223 N CB -0.498 38.225 38.487 0.394 0.000 0.993 223 N HN 0.536 nan 8.380 nan 0.000 0.426 224 E N 0.708 120.890 120.200 -0.029 0.000 2.051 224 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 224 E C 1.942 178.463 176.600 -0.132 0.000 0.991 224 E CA 0.870 57.244 56.400 -0.043 0.000 0.799 224 E CB -0.186 29.512 29.700 -0.003 0.000 0.748 224 E HN 0.363 nan 8.360 nan 0.000 0.449 225 M N 0.876 120.361 119.600 -0.192 0.000 2.159 225 M HA -0.163 4.317 4.480 -0.000 0.000 0.263 225 M C 1.829 177.909 176.300 -0.366 0.000 1.063 225 M CA 1.388 56.545 55.300 -0.238 0.000 1.110 225 M CB 0.101 32.567 32.600 -0.222 0.000 1.374 225 M HN 0.032 nan 8.290 nan 0.000 0.411 226 I N 0.911 121.132 120.570 -0.583 0.000 2.286 226 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 226 I C 2.120 177.905 176.117 -0.552 0.000 1.104 226 I CA 1.515 62.376 61.300 -0.731 0.000 1.397 226 I CB -1.487 35.750 38.000 -1.271 0.000 1.072 226 I HN 0.424 nan 8.210 nan 0.000 0.417 227 E N 0.788 120.753 120.200 -0.391 0.000 2.077 227 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 227 E C 2.349 178.859 176.600 -0.151 0.000 0.989 227 E CA 1.081 57.371 56.400 -0.184 0.000 0.800 227 E CB -0.078 29.621 29.700 -0.001 0.000 0.746 227 E HN 0.429 nan 8.360 nan 0.000 0.452 228 I N 1.291 121.775 120.570 -0.143 0.000 2.179 228 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 228 I C 2.598 178.637 176.117 -0.129 0.000 1.088 228 I CA 1.038 62.277 61.300 -0.102 0.000 1.357 228 I CB -0.352 37.597 38.000 -0.085 0.000 1.051 228 I HN 0.086 nan 8.210 nan 0.000 0.409 229 A N 1.016 123.726 122.820 -0.183 0.000 1.883 229 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 229 A C 2.288 179.748 177.584 -0.207 0.000 1.186 229 A CA 1.627 53.557 52.037 -0.177 0.000 0.624 229 A CB -0.969 17.909 19.000 -0.203 0.000 0.822 229 A HN 0.395 nan 8.150 nan 0.000 0.444 230 L N -0.610 120.408 121.223 -0.342 0.000 2.093 230 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 230 L C 1.935 178.640 176.870 -0.276 0.000 1.085 230 L CA 1.334 55.857 54.840 -0.529 0.000 0.755 230 L CB -0.659 40.680 42.059 -1.200 0.000 0.904 230 L HN 0.280 nan 8.230 nan 0.000 0.435 231 D N -0.481 119.857 120.400 -0.103 0.000 2.219 231 D HA -0.139 4.501 4.640 -0.000 0.000 0.205 231 D C 2.414 178.729 176.300 0.026 0.000 0.970 231 D CA 1.515 55.564 54.000 0.081 0.000 0.851 231 D CB -0.062 40.785 40.800 0.078 0.000 0.943 231 D HN 0.332 nan 8.370 nan 0.000 0.488 232 S N -0.015 115.666 115.700 -0.031 0.000 2.402 232 S HA -0.103 4.367 4.470 -0.000 0.000 0.229 232 S C 2.169 176.758 174.600 -0.017 0.000 1.021 232 S CA 0.672 58.854 58.200 -0.030 0.000 0.974 232 S CB -0.537 62.632 63.200 -0.052 0.000 0.800 232 S HN 0.073 nan 8.310 nan 0.000 0.484 233 V N 2.411 122.315 119.914 -0.017 0.000 2.343 233 V HA -0.137 3.983 4.120 -0.000 0.000 0.247 233 V C 2.564 178.681 176.094 0.039 0.000 1.051 233 V CA 1.969 64.273 62.300 0.007 0.000 1.036 233 V CB -0.835 30.992 31.823 0.006 0.000 0.654 233 V HN 0.526 nan 8.190 nan 0.000 0.451 234 L N -0.875 120.391 121.223 0.072 0.000 2.072 234 L HA -0.103 4.237 4.340 -0.000 0.000 0.205 234 L C 2.367 179.262 176.870 0.042 0.000 1.079 234 L CA 1.474 56.359 54.840 0.076 0.000 0.752 234 L CB -0.606 41.519 42.059 0.110 0.000 0.906 234 L HN 0.232 nan 8.230 nan 0.000 0.436 235 I N 0.633 121.221 120.570 0.031 0.000 2.286 235 I HA -0.187 3.982 4.170 -0.000 0.000 0.248 235 I C 2.590 178.708 176.117 0.001 0.000 1.115 235 I CA 1.435 62.742 61.300 0.012 0.000 1.392 235 I CB -0.738 37.262 38.000 0.001 0.000 1.065 235 I HN 0.281 nan 8.210 nan 0.000 0.418 236 G N 0.056 108.854 108.800 -0.004 0.000 2.471 236 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.219 236 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.219 236 G C 1.200 176.102 174.900 0.005 0.000 1.125 236 G CA 0.593 45.687 45.100 -0.010 0.000 0.775 236 G HN 0.299 nan 8.290 nan 0.000 0.548 237 D N 0.312 120.721 120.400 0.016 0.000 2.277 237 D HA 0.016 4.656 4.640 -0.000 0.000 0.208 237 D C 1.624 177.935 176.300 0.018 0.000 0.962 237 D CA 0.446 54.459 54.000 0.021 0.000 0.865 237 D CB 0.167 40.985 40.800 0.030 0.000 0.939 237 D HN 0.461 nan 8.370 nan 0.000 0.510 238 Q N 0.000 119.809 119.800 0.015 0.000 2.315 238 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 238 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 238 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 238 Q HN 0.000 nan 8.270 nan 0.000 0.481