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 3ng3_1_A DATA FIRST_RESID 2 DATA SEQUENCE TPTRAQLAAF VDHTLLKPEA TAADVAALVT EAAELGVYAV CVSPPMVPAA DATA SEQUENCE VQAGAXXRVA SVAGFPSGKH VSAVKAHEAA LAVASGAAEI DMVIDVGAAL DATA SEQUENCE AGDLDGVRAD IAAVRGAVGG AVLKVIVESS ALLALADEHT LVRVCRAAED DATA SEQUENCE AGADFVKTST GFHPSGGASV RAVALMAEAV GGRLGVKASG GIRTAADALA DATA SEQUENCE MLDAGATRLG LSGTRAVLDG L 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.730 174.700 0.050 0.000 1.109 2 T CA 0.000 62.121 62.100 0.035 0.000 1.349 2 T CB 0.000 68.882 68.868 0.024 0.000 0.612 3 P HA 0.374 nan 4.420 nan 0.000 0.274 3 P C 0.274 177.612 177.300 0.064 0.000 1.231 3 P CA -0.369 62.788 63.100 0.094 0.000 0.790 3 P CB 0.401 32.202 31.700 0.168 0.000 0.951 4 T N -1.614 112.970 114.554 0.050 0.000 2.766 4 T HA 0.147 4.497 4.350 -0.000 0.000 0.295 4 T C 1.351 176.074 174.700 0.039 0.000 1.024 4 T CA -0.522 61.599 62.100 0.034 0.000 1.018 4 T CB 1.070 69.950 68.868 0.020 0.000 1.002 4 T HN 0.488 nan 8.240 nan 0.000 0.532 5 R N 0.478 120.994 120.500 0.027 0.000 2.094 5 R HA -0.154 4.186 4.340 -0.000 0.000 0.239 5 R C 2.594 178.906 176.300 0.019 0.000 1.137 5 R CA 1.792 57.906 56.100 0.024 0.000 0.943 5 R CB -1.160 29.147 30.300 0.013 0.000 0.850 5 R HN 0.848 nan 8.270 nan 0.000 0.433 6 A N 0.495 123.319 122.820 0.005 0.000 1.978 6 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 6 A C 2.048 179.619 177.584 -0.022 0.000 1.170 6 A CA 1.535 53.568 52.037 -0.008 0.000 0.636 6 A CB -0.387 18.605 19.000 -0.014 0.000 0.810 6 A HN 0.549 nan 8.150 nan 0.000 0.448 7 Q N -1.358 118.434 119.800 -0.013 0.000 2.083 7 Q HA -0.068 4.272 4.340 -0.000 0.000 0.198 7 Q C 2.085 178.081 176.000 -0.007 0.000 0.969 7 Q CA 1.219 56.992 55.803 -0.050 0.000 0.838 7 Q CB -0.267 28.475 28.738 0.007 0.000 0.900 7 Q HN 0.563 nan 8.270 nan 0.000 0.436 8 L N 0.871 122.170 121.223 0.126 0.000 2.046 8 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 8 L C 2.162 179.145 176.870 0.189 0.000 1.077 8 L CA 2.073 57.066 54.840 0.255 0.000 0.747 8 L CB -0.934 41.223 42.059 0.163 0.000 0.896 8 L HN 0.129 nan 8.230 nan 0.000 0.432 9 A N -0.301 122.568 122.820 0.082 0.000 1.908 9 A HA -0.179 4.140 4.320 -0.000 0.000 0.218 9 A C 2.415 180.031 177.584 0.054 0.000 1.181 9 A CA 1.928 53.999 52.037 0.056 0.000 0.627 9 A CB -1.253 17.756 19.000 0.014 0.000 0.818 9 A HN 0.584 nan 8.150 nan 0.000 0.445 10 A N -1.780 121.024 122.820 -0.026 0.000 2.125 10 A HA 0.042 4.362 4.320 -0.000 0.000 0.219 10 A C 1.599 179.110 177.584 -0.121 0.000 1.156 10 A CA 1.203 53.195 52.037 -0.075 0.000 0.671 10 A CB -0.711 18.164 19.000 -0.207 0.000 0.794 10 A HN 0.470 nan 8.150 nan 0.000 0.459 11 F N -0.861 119.112 119.950 0.039 0.000 2.789 11 F HA 0.167 4.694 4.527 -0.000 0.000 0.300 11 F C 0.614 176.432 175.800 0.030 0.000 1.132 11 F CA 0.035 58.036 58.000 0.003 0.000 1.404 11 F CB 0.119 39.122 39.000 0.006 0.000 1.114 11 F HN -0.124 nan 8.300 nan 0.000 0.584 12 V N 0.642 120.690 119.914 0.223 0.000 2.427 12 V HA 0.202 4.321 4.120 -0.000 0.000 0.286 12 V C -0.559 175.647 176.094 0.186 0.000 1.034 12 V CA -0.969 61.442 62.300 0.184 0.000 0.893 12 V CB 1.442 33.357 31.823 0.153 0.000 0.982 12 V HN -0.121 nan 8.190 nan 0.000 0.452 13 D N 2.500 122.986 120.400 0.143 0.000 2.380 13 D HA 0.223 4.863 4.640 -0.000 0.000 0.230 13 D C -0.235 176.140 176.300 0.124 0.000 1.154 13 D CA -0.121 53.949 54.000 0.117 0.000 0.859 13 D CB 0.507 41.336 40.800 0.048 0.000 1.045 13 D HN 0.594 nan 8.370 nan 0.000 0.495 14 H N 1.254 120.339 119.070 0.026 0.000 2.800 14 H HA 0.332 4.888 4.556 -0.000 0.000 0.291 14 H C -0.664 174.665 175.328 0.001 0.000 1.076 14 H CA 0.124 56.182 56.048 0.015 0.000 1.452 14 H CB 0.403 30.173 29.762 0.013 0.000 1.461 14 H HN 0.041 nan 8.280 nan 0.000 0.488 15 T N 6.240 120.617 114.554 -0.295 0.000 2.841 15 T HA 0.439 4.789 4.350 -0.000 0.000 0.283 15 T C -1.176 173.395 174.700 -0.215 0.000 1.000 15 T CA -0.727 61.258 62.100 -0.191 0.000 0.977 15 T CB 1.157 69.973 68.868 -0.087 0.000 0.979 15 T HN 0.450 nan 8.240 nan 0.000 0.446 16 L N 3.869 125.009 121.223 -0.139 0.000 2.482 16 L HA 0.571 4.911 4.340 -0.000 0.000 0.269 16 L C -0.954 175.900 176.870 -0.026 0.000 0.967 16 L CA -0.209 54.585 54.840 -0.076 0.000 0.851 16 L CB 1.196 43.205 42.059 -0.083 0.000 1.242 16 L HN 0.724 nan 8.230 nan 0.000 0.404 17 L N 3.859 125.119 121.223 0.061 0.000 3.410 17 L HA 0.341 4.681 4.340 -0.000 0.000 0.309 17 L C 0.287 177.280 176.870 0.205 0.000 1.254 17 L CA -0.398 54.509 54.840 0.110 0.000 1.048 17 L CB 0.345 42.502 42.059 0.163 0.000 1.442 17 L HN 0.519 nan 8.230 nan 0.000 0.615 18 K N 1.315 121.822 120.400 0.178 0.000 2.436 18 K HA 0.064 4.383 4.320 -0.000 0.000 0.275 18 K C -1.480 175.178 176.600 0.095 0.000 0.999 18 K CA -1.234 55.159 56.287 0.177 0.000 0.980 18 K CB 0.627 33.198 32.500 0.118 0.000 0.919 18 K HN -0.211 nan 8.250 nan 0.000 0.484 19 P HA -0.235 nan 4.420 nan 0.000 0.218 19 P C 0.739 178.057 177.300 0.029 0.000 1.148 19 P CA 1.220 64.341 63.100 0.035 0.000 0.822 19 P CB 0.155 31.870 31.700 0.025 0.000 0.784 20 E N -0.343 119.880 120.200 0.038 0.000 2.511 20 E HA 0.053 4.403 4.350 -0.000 0.000 0.196 20 E C 0.588 177.201 176.600 0.021 0.000 1.066 20 E CA 0.009 56.425 56.400 0.027 0.000 0.871 20 E CB -0.636 29.081 29.700 0.029 0.000 0.863 20 E HN 0.043 nan 8.360 nan 0.000 0.520 21 A N 1.953 124.786 122.820 0.023 0.000 2.531 21 A HA 0.227 4.547 4.320 -0.000 0.000 0.236 21 A C 0.633 178.220 177.584 0.005 0.000 1.062 21 A CA 0.530 52.574 52.037 0.013 0.000 0.760 21 A CB 0.051 19.056 19.000 0.010 0.000 0.995 21 A HN 0.410 nan 8.150 nan 0.000 0.501 22 T N -1.498 113.058 114.554 0.003 0.000 2.949 22 T HA 0.631 4.981 4.350 -0.000 0.000 0.287 22 T C 1.220 175.918 174.700 -0.003 0.000 1.034 22 T CA -0.084 62.017 62.100 0.000 0.000 1.018 22 T CB 1.415 70.285 68.868 0.002 0.000 1.135 22 T HN 1.343 nan 8.240 nan 0.000 0.532 23 A N 0.779 123.597 122.820 -0.004 0.000 1.917 23 A HA 0.110 4.430 4.320 -0.000 0.000 0.219 23 A C 2.583 180.165 177.584 -0.003 0.000 1.182 23 A CA 2.217 54.251 52.037 -0.006 0.000 0.633 23 A CB -1.597 17.400 19.000 -0.006 0.000 0.819 23 A HN 1.315 nan 8.150 nan 0.000 0.448 24 A N -0.237 122.583 122.820 -0.001 0.000 1.933 24 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 24 A C 1.764 179.350 177.584 0.004 0.000 1.175 24 A CA 1.849 53.887 52.037 0.002 0.000 0.628 24 A CB -0.525 18.477 19.000 0.003 0.000 0.814 24 A HN 0.474 nan 8.150 nan 0.000 0.444 25 D N -0.318 120.084 120.400 0.003 0.000 2.117 25 D HA -0.091 4.549 4.640 -0.000 0.000 0.198 25 D C 2.043 178.344 176.300 0.001 0.000 0.982 25 D CA 1.330 55.333 54.000 0.004 0.000 0.828 25 D CB -0.402 40.400 40.800 0.002 0.000 0.967 25 D HN 0.209 nan 8.370 nan 0.000 0.464 26 V N 1.289 121.201 119.914 -0.004 0.000 2.427 26 V HA -0.197 3.922 4.120 -0.000 0.000 0.248 26 V C 2.467 178.561 176.094 0.001 0.000 1.051 26 V CA 1.695 63.990 62.300 -0.008 0.000 1.048 26 V CB -0.652 31.162 31.823 -0.015 0.000 0.666 26 V HN 0.178 nan 8.190 nan 0.000 0.456 27 A N -0.168 122.653 122.820 0.002 0.000 1.969 27 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 27 A C 2.391 179.983 177.584 0.014 0.000 1.169 27 A CA 1.849 53.889 52.037 0.005 0.000 0.635 27 A CB -0.600 18.401 19.000 0.002 0.000 0.810 27 A HN 0.551 nan 8.150 nan 0.000 0.445 28 A N -0.432 122.398 122.820 0.018 0.000 1.898 28 A HA 0.013 4.333 4.320 -0.000 0.000 0.216 28 A C 2.113 179.729 177.584 0.052 0.000 1.181 28 A CA 1.547 53.602 52.037 0.028 0.000 0.620 28 A CB -0.601 18.415 19.000 0.027 0.000 0.819 28 A HN 0.616 nan 8.150 nan 0.000 0.442 29 L N 0.009 121.265 121.223 0.053 0.000 1.989 29 L HA -0.163 4.177 4.340 -0.000 0.000 0.211 29 L C 2.427 179.377 176.870 0.134 0.000 1.071 29 L CA 2.097 56.996 54.840 0.099 0.000 0.749 29 L CB -0.481 41.587 42.059 0.015 0.000 0.890 29 L HN 0.173 nan 8.230 nan 0.000 0.431 30 V N -0.641 119.312 119.914 0.066 0.000 2.255 30 V HA -0.366 3.754 4.120 -0.000 0.000 0.247 30 V C 2.493 178.606 176.094 0.032 0.000 1.051 30 V CA 2.412 64.739 62.300 0.045 0.000 1.018 30 V CB -1.177 30.655 31.823 0.014 0.000 0.641 30 V HN 0.590 nan 8.190 nan 0.000 0.445 31 T N -0.499 114.069 114.554 0.024 0.000 2.699 31 T HA -0.278 4.072 4.350 -0.000 0.000 0.268 31 T C 1.905 176.606 174.700 0.002 0.000 1.036 31 T CA 2.032 64.138 62.100 0.009 0.000 1.147 31 T CB -0.238 68.636 68.868 0.010 0.000 0.862 31 T HN 0.610 nan 8.240 nan 0.000 0.446 32 E N 1.206 121.418 120.200 0.021 0.000 2.072 32 E HA 0.020 4.369 4.350 -0.000 0.000 0.191 32 E C 2.263 178.792 176.600 -0.117 0.000 0.985 32 E CA 1.156 57.543 56.400 -0.022 0.000 0.801 32 E CB -0.529 29.200 29.700 0.048 0.000 0.750 32 E HN 0.412 nan 8.360 nan 0.000 0.452 33 A N 1.101 123.880 122.820 -0.068 0.000 1.873 33 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 33 A C 2.498 180.035 177.584 -0.079 0.000 1.193 33 A CA 2.490 54.469 52.037 -0.098 0.000 0.629 33 A CB -1.292 17.734 19.000 0.045 0.000 0.826 33 A HN 0.432 nan 8.150 nan 0.000 0.447 34 A N -0.789 122.003 122.820 -0.046 0.000 1.902 34 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 34 A C 2.029 179.585 177.584 -0.047 0.000 1.181 34 A CA 1.866 53.878 52.037 -0.042 0.000 0.623 34 A CB -0.557 18.425 19.000 -0.030 0.000 0.818 34 A HN 0.686 nan 8.150 nan 0.000 0.443 35 E N -0.205 119.964 120.200 -0.050 0.000 2.051 35 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 35 E C 1.797 178.362 176.600 -0.057 0.000 0.991 35 E CA 1.193 57.565 56.400 -0.047 0.000 0.799 35 E CB -0.189 29.485 29.700 -0.043 0.000 0.748 35 E HN 0.630 nan 8.360 nan 0.000 0.449 36 L N -0.670 120.499 121.223 -0.089 0.000 2.395 36 L HA 0.084 4.424 4.340 -0.000 0.000 0.218 36 L C 1.345 178.177 176.870 -0.063 0.000 1.130 36 L CA 0.467 55.252 54.840 -0.091 0.000 0.826 36 L CB -0.118 41.845 42.059 -0.161 0.000 0.941 36 L HN 0.421 nan 8.230 nan 0.000 0.451 37 G N 1.094 109.860 108.800 -0.056 0.000 2.256 37 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.272 37 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.272 37 G C 0.226 175.114 174.900 -0.020 0.000 1.076 37 G CA 0.215 45.294 45.100 -0.036 0.000 0.882 37 G HN 0.238 nan 8.290 nan 0.000 0.497 38 V N -3.241 116.659 119.914 -0.024 0.000 3.214 38 V HA 0.652 4.772 4.120 -0.000 0.000 0.306 38 V C 1.558 177.686 176.094 0.056 0.000 1.078 38 V CA 0.010 62.327 62.300 0.027 0.000 1.077 38 V CB 0.859 32.698 31.823 0.027 0.000 1.121 38 V HN 0.358 nan 8.190 nan 0.000 0.468 39 Y N 1.800 122.096 120.300 -0.008 0.000 2.200 39 Y HA 0.385 4.935 4.550 -0.000 0.000 0.290 39 Y C 0.974 176.870 175.900 -0.006 0.000 1.137 39 Y CA 1.279 59.372 58.100 -0.012 0.000 1.163 39 Y CB -0.107 38.352 38.460 -0.002 0.000 0.988 39 Y HN 1.113 nan 8.280 nan 0.000 0.518 40 A N -0.911 121.915 122.820 0.010 0.000 2.601 40 A HA 0.562 4.882 4.320 -0.000 0.000 0.291 40 A C -1.437 176.168 177.584 0.036 0.000 1.075 40 A CA -0.289 51.717 52.037 -0.051 0.000 0.671 40 A CB 0.357 19.335 19.000 -0.036 0.000 1.277 40 A HN 0.333 nan 8.150 nan 0.000 0.417 41 V N -1.887 118.033 119.914 0.009 0.000 2.716 41 V HA 0.778 4.898 4.120 -0.000 0.000 0.304 41 V C 0.068 176.150 176.094 -0.021 0.000 1.053 41 V CA -0.753 61.562 62.300 0.025 0.000 0.984 41 V CB 0.934 32.771 31.823 0.023 0.000 1.021 41 V HN 1.571 nan 8.190 nan 0.000 0.467 42 C N 5.548 124.820 119.300 -0.046 0.000 2.364 42 C HA 0.900 5.360 4.460 -0.000 0.000 0.324 42 C C -0.203 174.722 174.990 -0.109 0.000 1.234 42 C CA 0.408 59.375 59.018 -0.084 0.000 1.417 42 C CB -0.036 27.647 27.740 -0.095 0.000 2.101 42 C HN 1.406 nan 8.230 nan 0.000 0.466 43 V N 3.607 123.452 119.914 -0.115 0.000 3.160 43 V HA 0.784 4.904 4.120 -0.000 0.000 0.310 43 V C -0.038 175.976 176.094 -0.134 0.000 1.181 43 V CA -0.405 61.831 62.300 -0.107 0.000 1.047 43 V CB 1.512 33.291 31.823 -0.073 0.000 1.068 43 V HN 0.776 nan 8.190 nan 0.000 0.441 44 S N 1.823 117.457 115.700 -0.110 0.000 2.603 44 S HA 0.406 4.876 4.470 -0.000 0.000 0.268 44 S C -1.838 172.708 174.600 -0.090 0.000 1.317 44 S CA -0.479 57.653 58.200 -0.114 0.000 1.012 44 S CB 1.216 64.374 63.200 -0.070 0.000 0.926 44 S HN 0.817 nan 8.310 nan 0.000 0.539 45 P HA -0.072 nan 4.420 nan 0.000 0.215 45 P C -1.546 175.717 177.300 -0.062 0.000 1.157 45 P CA 1.302 64.355 63.100 -0.079 0.000 0.874 45 P CB -0.967 30.681 31.700 -0.086 0.000 0.790 46 P HA -0.020 nan 4.420 nan 0.000 0.230 46 P C 0.979 178.257 177.300 -0.036 0.000 1.158 46 P CA 1.252 64.326 63.100 -0.043 0.000 0.769 46 P CB -0.565 31.112 31.700 -0.037 0.000 0.807 47 M N -1.939 117.637 119.600 -0.040 0.000 2.495 47 M HA 0.067 4.546 4.480 -0.000 0.000 0.237 47 M C 1.685 177.964 176.300 -0.036 0.000 1.131 47 M CA -0.004 55.275 55.300 -0.035 0.000 1.032 47 M CB -1.174 31.404 32.600 -0.037 0.000 1.513 47 M HN -0.190 nan 8.290 nan 0.000 0.488 48 V N 1.784 121.674 119.914 -0.041 0.000 2.295 48 V HA -0.167 3.952 4.120 -0.000 0.000 0.246 48 V C -0.399 175.677 176.094 -0.030 0.000 1.049 48 V CA 2.038 64.314 62.300 -0.039 0.000 1.024 48 V CB -1.775 30.022 31.823 -0.042 0.000 0.648 48 V HN 0.230 nan 8.190 nan 0.000 0.447 49 P HA -0.118 nan 4.420 nan 0.000 0.216 49 P C 1.645 178.934 177.300 -0.018 0.000 1.153 49 P CA 1.956 65.044 63.100 -0.020 0.000 0.848 49 P CB -0.141 31.549 31.700 -0.017 0.000 0.787 50 A N -0.169 122.640 122.820 -0.018 0.000 1.969 50 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 50 A C 2.279 179.853 177.584 -0.017 0.000 1.169 50 A CA 1.755 53.783 52.037 -0.015 0.000 0.635 50 A CB -1.513 17.478 19.000 -0.014 0.000 0.810 50 A HN 0.177 nan 8.150 nan 0.000 0.445 51 A N -0.505 122.303 122.820 -0.021 0.000 1.933 51 A HA 0.015 4.335 4.320 -0.000 0.000 0.218 51 A C 2.208 179.779 177.584 -0.022 0.000 1.175 51 A CA 1.738 53.762 52.037 -0.021 0.000 0.628 51 A CB -0.807 18.177 19.000 -0.028 0.000 0.814 51 A HN 0.342 nan 8.150 nan 0.000 0.444 52 V N -0.261 119.639 119.914 -0.024 0.000 2.307 52 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 52 V C 3.265 179.347 176.094 -0.020 0.000 1.045 52 V CA 2.482 64.768 62.300 -0.024 0.000 1.024 52 V CB -1.293 30.516 31.823 -0.024 0.000 0.651 52 V HN 0.769 nan 8.190 nan 0.000 0.449 53 Q N -0.446 119.344 119.800 -0.017 0.000 2.364 53 Q HA -0.030 4.310 4.340 -0.000 0.000 0.209 53 Q C 2.057 178.049 176.000 -0.013 0.000 0.977 53 Q CA 1.599 57.393 55.803 -0.014 0.000 0.885 53 Q CB -1.062 27.669 28.738 -0.012 0.000 0.941 53 Q HN 0.760 nan 8.270 nan 0.000 0.464 54 A N -0.074 122.738 122.820 -0.014 0.000 2.248 54 A HA 0.410 4.730 4.320 -0.000 0.000 0.210 54 A C 2.012 179.587 177.584 -0.014 0.000 1.174 54 A CA 0.959 52.989 52.037 -0.012 0.000 0.750 54 A CB -1.025 17.969 19.000 -0.010 0.000 0.780 54 A HN 1.794 nan 8.150 nan 0.000 0.478 55 G N -1.648 107.142 108.800 -0.016 0.000 2.323 55 G HA2 0.081 4.041 3.960 -0.000 0.000 0.292 55 G HA3 0.081 4.041 3.960 -0.000 0.000 0.292 55 G C 0.317 175.206 174.900 -0.020 0.000 1.040 55 G CA 0.693 45.782 45.100 -0.017 0.000 0.942 55 G HN 1.563 nan 8.290 nan 0.000 0.506 60 V N 3.271 123.139 119.914 -0.077 0.000 2.417 60 V HA 0.763 4.883 4.120 -0.000 0.000 0.291 60 V C 0.041 176.102 176.094 -0.054 0.000 1.024 60 V CA -0.576 61.689 62.300 -0.058 0.000 0.861 60 V CB 1.497 33.291 31.823 -0.048 0.000 0.985 60 V HN 0.838 nan 8.190 nan 0.000 0.436 61 A N 3.586 126.373 122.820 -0.055 0.000 2.324 61 A HA 0.885 5.205 4.320 -0.000 0.000 0.330 61 A C -0.081 177.454 177.584 -0.082 0.000 1.165 61 A CA -0.354 51.646 52.037 -0.061 0.000 0.813 61 A CB 1.773 20.737 19.000 -0.061 0.000 1.197 61 A HN 0.731 nan 8.150 nan 0.000 0.484 62 S N -0.618 115.029 115.700 -0.088 0.000 2.751 62 S HA 0.784 5.254 4.470 -0.000 0.000 0.310 62 S C -0.349 174.163 174.600 -0.146 0.000 1.128 62 S CA 0.084 58.213 58.200 -0.119 0.000 0.931 62 S CB 1.411 64.555 63.200 -0.094 0.000 1.177 62 S HN 1.751 nan 8.310 nan 0.000 0.530 63 V N -0.446 119.351 119.914 -0.194 0.000 2.994 63 V HA 1.046 5.166 4.120 -0.000 0.000 0.318 63 V C -0.394 175.646 176.094 -0.091 0.000 1.085 63 V CA -0.759 61.423 62.300 -0.196 0.000 0.998 63 V CB 0.986 32.513 31.823 -0.493 0.000 1.063 63 V HN 1.103 nan 8.190 nan 0.000 0.447 64 A N 1.174 123.984 122.820 -0.017 0.000 2.422 64 A HA 0.808 5.128 4.320 -0.000 0.000 0.302 64 A C 0.714 178.297 177.584 -0.002 0.000 1.041 64 A CA -0.186 51.835 52.037 -0.028 0.000 0.708 64 A CB 1.114 20.099 19.000 -0.024 0.000 1.257 64 A HN 2.752 nan 8.150 nan 0.000 0.414 65 G N 0.250 108.960 108.800 -0.150 0.000 2.283 65 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.280 65 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.280 65 G C -0.156 174.758 174.900 0.024 0.000 1.029 65 G CA 0.921 45.859 45.100 -0.269 0.000 0.840 65 G HN 1.490 nan 8.290 nan 0.000 0.505 66 F N 0.753 120.634 119.950 -0.114 0.000 2.450 66 F HA 0.676 5.202 4.527 -0.000 0.000 0.332 66 F C -0.812 174.941 175.800 -0.079 0.000 1.093 66 F CA -2.079 55.889 58.000 -0.054 0.000 1.003 66 F CB 1.840 40.797 39.000 -0.072 0.000 1.151 66 F HN -0.063 nan 8.300 nan 0.000 0.474 67 P HA 0.030 nan 4.420 nan 0.000 0.257 67 P C 0.890 177.937 177.300 -0.421 0.000 1.241 67 P CA 0.707 63.103 63.100 -1.172 0.000 0.816 67 P CB 0.211 31.121 31.700 -1.318 0.000 1.150 68 S N -0.512 115.091 115.700 -0.163 0.000 2.436 68 S HA 0.154 4.624 4.470 -0.000 0.000 0.228 68 S C 1.931 176.529 174.600 -0.004 0.000 1.014 68 S CA 1.040 59.199 58.200 -0.068 0.000 0.950 68 S CB -1.385 61.766 63.200 -0.081 0.000 0.784 68 S HN 0.279 nan 8.310 nan 0.000 0.504 69 G N 1.266 110.115 108.800 0.082 0.000 2.220 69 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.269 69 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.269 69 G C 0.232 175.203 174.900 0.118 0.000 0.977 69 G CA 0.494 45.664 45.100 0.118 0.000 0.634 69 G HN 0.482 nan 8.290 nan 0.000 0.539 70 K N 1.914 122.312 120.400 -0.002 0.000 2.333 70 K HA 0.320 4.639 4.320 -0.000 0.000 0.241 70 K C -0.151 176.227 176.600 -0.370 0.000 1.193 70 K CA 0.075 56.278 56.287 -0.140 0.000 1.142 70 K CB -0.206 32.195 32.500 -0.165 0.000 1.731 70 K HN 0.685 nan 8.250 nan 0.000 0.344 71 H N -0.502 118.568 119.070 0.000 0.000 2.974 71 H HA 0.128 4.684 4.556 -0.000 0.000 0.366 71 H C 0.033 175.369 175.328 0.012 0.000 1.155 71 H CA -1.028 55.023 56.048 0.006 0.000 1.186 71 H CB 2.070 31.837 29.762 0.008 0.000 1.799 71 H HN 0.097 nan 8.280 nan 0.000 0.541 72 V N 0.930 120.918 119.914 0.124 0.000 2.999 72 V HA -0.006 4.114 4.120 -0.000 0.000 0.307 72 V C 1.144 177.291 176.094 0.087 0.000 1.084 72 V CA 0.084 62.433 62.300 0.082 0.000 1.155 72 V CB 0.864 32.721 31.823 0.058 0.000 0.975 72 V HN 0.877 nan 8.190 nan 0.000 0.490 73 S N 3.077 118.815 115.700 0.063 0.000 2.380 73 S HA -0.220 4.250 4.470 -0.000 0.000 0.229 73 S C 2.104 176.737 174.600 0.055 0.000 1.043 73 S CA 1.882 60.114 58.200 0.054 0.000 1.038 73 S CB -0.743 62.481 63.200 0.039 0.000 0.872 73 S HN 1.322 nan 8.310 nan 0.000 0.456 74 A N 0.805 123.658 122.820 0.055 0.000 1.972 74 A HA -0.035 4.285 4.320 -0.000 0.000 0.219 74 A C 2.319 179.959 177.584 0.093 0.000 1.169 74 A CA 1.444 53.516 52.037 0.059 0.000 0.635 74 A CB -0.698 18.329 19.000 0.045 0.000 0.810 74 A HN 0.371 nan 8.150 nan 0.000 0.446 75 V N -0.065 119.906 119.914 0.095 0.000 2.379 75 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 75 V C 2.385 178.501 176.094 0.036 0.000 1.044 75 V CA 2.126 64.484 62.300 0.096 0.000 1.036 75 V CB -0.570 31.315 31.823 0.104 0.000 0.664 75 V HN 0.528 nan 8.190 nan 0.000 0.453 76 K N 0.393 120.805 120.400 0.020 0.000 2.097 76 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 76 K C 2.262 178.870 176.600 0.013 0.000 1.049 76 K CA 1.545 57.821 56.287 -0.019 0.000 0.933 76 K CB -0.353 32.153 32.500 0.009 0.000 0.717 76 K HN 0.478 nan 8.250 nan 0.000 0.442 77 A N 0.714 123.564 122.820 0.049 0.000 1.897 77 A HA -0.184 4.136 4.320 -0.000 0.000 0.215 77 A C 1.955 179.599 177.584 0.100 0.000 1.181 77 A CA 1.326 53.397 52.037 0.057 0.000 0.620 77 A CB -0.770 18.259 19.000 0.049 0.000 0.821 77 A HN 0.434 nan 8.150 nan 0.000 0.443 78 H N -0.553 118.511 119.070 -0.009 0.000 2.290 78 H HA -0.210 4.346 4.556 -0.000 0.000 0.298 78 H C 2.190 177.507 175.328 -0.018 0.000 1.087 78 H CA 1.750 57.792 56.048 -0.010 0.000 1.291 78 H CB -0.030 29.728 29.762 -0.006 0.000 1.369 78 H HN 0.634 nan 8.280 nan 0.000 0.492 79 E N 0.261 120.446 120.200 -0.026 0.000 2.058 79 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 79 E C 2.329 178.899 176.600 -0.050 0.000 0.997 79 E CA 1.123 57.449 56.400 -0.124 0.000 0.801 79 E CB -0.221 29.390 29.700 -0.149 0.000 0.746 79 E HN 0.570 nan 8.360 nan 0.000 0.450 80 A N 1.132 123.944 122.820 -0.014 0.000 1.902 80 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 80 A C 2.443 180.034 177.584 0.012 0.000 1.181 80 A CA 1.940 53.974 52.037 -0.005 0.000 0.623 80 A CB -0.960 18.043 19.000 0.006 0.000 0.818 80 A HN 0.448 nan 8.150 nan 0.000 0.443 81 A N -0.130 122.714 122.820 0.039 0.000 1.883 81 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 81 A C 2.188 179.797 177.584 0.041 0.000 1.186 81 A CA 1.619 53.684 52.037 0.046 0.000 0.624 81 A CB -0.673 18.369 19.000 0.071 0.000 0.822 81 A HN 0.490 nan 8.150 nan 0.000 0.444 82 L N -0.950 120.303 121.223 0.050 0.000 2.046 82 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 82 L C 3.123 179.992 176.870 -0.001 0.000 1.077 82 L CA 1.128 55.985 54.840 0.028 0.000 0.747 82 L CB -0.670 41.393 42.059 0.008 0.000 0.896 82 L HN 0.456 nan 8.230 nan 0.000 0.432 83 A N -0.269 122.541 122.820 -0.017 0.000 1.902 83 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 83 A C 2.332 179.906 177.584 -0.018 0.000 1.181 83 A CA 1.725 53.746 52.037 -0.027 0.000 0.623 83 A CB -0.793 18.183 19.000 -0.040 0.000 0.818 83 A HN 0.192 nan 8.150 nan 0.000 0.443 84 V N -0.182 119.727 119.914 -0.009 0.000 2.358 84 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 84 V C 3.021 179.114 176.094 -0.002 0.000 1.047 84 V CA 1.838 64.135 62.300 -0.004 0.000 1.035 84 V CB -1.137 30.688 31.823 0.004 0.000 0.658 84 V HN 0.607 nan 8.190 nan 0.000 0.452 85 A N -0.681 122.141 122.820 0.004 0.000 1.972 85 A HA -0.163 4.156 4.320 -0.000 0.000 0.219 85 A C 2.332 179.915 177.584 -0.001 0.000 1.169 85 A CA 1.977 54.016 52.037 0.004 0.000 0.635 85 A CB -0.466 18.540 19.000 0.011 0.000 0.810 85 A HN 0.500 nan 8.150 nan 0.000 0.446 86 S N -1.786 113.910 115.700 -0.006 0.000 2.603 86 S HA 0.351 4.820 4.470 -0.000 0.000 0.220 86 S C 1.279 175.870 174.600 -0.015 0.000 0.967 86 S CA 0.845 59.038 58.200 -0.011 0.000 0.920 86 S CB 0.160 63.351 63.200 -0.015 0.000 0.773 86 S HN 1.497 nan 8.310 nan 0.000 0.529 87 G N 0.724 109.515 108.800 -0.015 0.000 2.205 87 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.180 87 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.180 87 G C 0.102 174.988 174.900 -0.023 0.000 1.004 87 G CA -0.349 44.740 45.100 -0.018 0.000 0.670 87 G HN 0.708 nan 8.290 nan 0.000 0.496 88 A N 0.411 123.217 122.820 -0.024 0.000 2.488 88 A HA 0.733 5.053 4.320 -0.000 0.000 0.249 88 A C 1.537 179.109 177.584 -0.021 0.000 1.083 88 A CA 1.245 53.264 52.037 -0.029 0.000 0.768 88 A CB 0.721 19.702 19.000 -0.033 0.000 1.017 88 A HN 1.702 nan 8.150 nan 0.000 0.496 89 A N 2.344 125.150 122.820 -0.023 0.000 2.132 89 A HA 0.282 4.602 4.320 -0.000 0.000 0.213 89 A C 0.647 178.234 177.584 0.005 0.000 1.154 89 A CA 0.745 52.776 52.037 -0.009 0.000 0.753 89 A CB 0.013 19.001 19.000 -0.020 0.000 0.826 89 A HN 0.837 nan 8.150 nan 0.000 0.469 90 E N -0.647 119.548 120.200 -0.008 0.000 2.390 90 E HA 0.566 4.916 4.350 -0.000 0.000 0.277 90 E C -1.730 174.854 176.600 -0.027 0.000 0.939 90 E CA -0.844 55.551 56.400 -0.008 0.000 0.769 90 E CB 1.779 31.467 29.700 -0.019 0.000 1.251 90 E HN 0.038 nan 8.360 nan 0.000 0.450 91 I N 1.684 122.241 120.570 -0.022 0.000 2.533 91 I HA 0.273 4.443 4.170 -0.000 0.000 0.290 91 I C -1.135 174.966 176.117 -0.026 0.000 1.056 91 I CA -0.790 60.492 61.300 -0.029 0.000 1.057 91 I CB 1.822 39.816 38.000 -0.011 0.000 1.240 91 I HN 0.488 nan 8.210 nan 0.000 0.423 92 D N 7.260 127.635 120.400 -0.043 0.000 2.454 92 D HA 0.421 5.061 4.640 -0.000 0.000 0.225 92 D C 0.293 176.615 176.300 0.038 0.000 1.081 92 D CA -0.225 53.767 54.000 -0.013 0.000 0.864 92 D CB 1.016 41.790 40.800 -0.044 0.000 1.040 92 D HN 0.439 nan 8.370 nan 0.000 0.517 93 M N -0.484 119.153 119.600 0.061 0.000 2.368 93 M HA 0.650 5.130 4.480 -0.000 0.000 0.311 93 M C -0.792 175.580 176.300 0.120 0.000 1.168 93 M CA -0.774 54.575 55.300 0.082 0.000 1.044 93 M CB 1.254 33.888 32.600 0.055 0.000 1.506 93 M HN -0.151 nan 8.290 nan 0.000 0.475 94 V N 3.595 123.585 119.914 0.126 0.000 2.417 94 V HA 0.404 4.524 4.120 -0.000 0.000 0.291 94 V C 0.348 176.487 176.094 0.074 0.000 1.024 94 V CA -0.990 61.374 62.300 0.107 0.000 0.861 94 V CB 1.043 32.923 31.823 0.095 0.000 0.985 94 V HN 0.927 nan 8.190 nan 0.000 0.436 95 I N 0.371 120.973 120.570 0.053 0.000 3.194 95 I HA 0.314 4.484 4.170 -0.000 0.000 0.283 95 I C 0.349 176.488 176.117 0.036 0.000 1.199 95 I CA -0.081 61.242 61.300 0.039 0.000 1.328 95 I CB 0.370 38.383 38.000 0.023 0.000 1.404 95 I HN 0.532 nan 8.210 nan 0.000 0.618 96 D N 3.284 123.703 120.400 0.031 0.000 2.374 96 D HA 0.137 4.777 4.640 -0.000 0.000 0.240 96 D C 0.920 177.223 176.300 0.005 0.000 1.229 96 D CA -0.248 53.764 54.000 0.020 0.000 0.895 96 D CB 1.245 42.057 40.800 0.020 0.000 1.046 96 D HN 0.461 nan 8.370 nan 0.000 0.498 97 V N 4.176 124.087 119.914 -0.005 0.000 2.407 97 V HA -0.127 3.992 4.120 -0.000 0.000 0.248 97 V C 2.436 178.520 176.094 -0.016 0.000 1.055 97 V CA 2.052 64.338 62.300 -0.023 0.000 1.049 97 V CB -0.587 31.205 31.823 -0.052 0.000 0.662 97 V HN 0.701 nan 8.190 nan 0.000 0.455 98 G N -0.539 108.258 108.800 -0.005 0.000 2.443 98 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.219 98 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.219 98 G C 1.717 176.617 174.900 -0.001 0.000 1.131 98 G CA 0.910 46.009 45.100 -0.001 0.000 0.775 98 G HN 0.595 nan 8.290 nan 0.000 0.547 99 A N 1.237 124.057 122.820 -0.001 0.000 1.898 99 A HA 0.340 4.660 4.320 -0.000 0.000 0.216 99 A C 2.812 180.395 177.584 -0.002 0.000 1.181 99 A CA 2.010 54.047 52.037 0.001 0.000 0.620 99 A CB -0.769 18.234 19.000 0.005 0.000 0.819 99 A HN 0.678 nan 8.150 nan 0.000 0.442 100 A N -0.015 122.801 122.820 -0.006 0.000 1.883 100 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 100 A C 2.147 179.725 177.584 -0.010 0.000 1.186 100 A CA 1.615 53.645 52.037 -0.012 0.000 0.624 100 A CB -0.705 18.283 19.000 -0.019 0.000 0.822 100 A HN 0.476 nan 8.150 nan 0.000 0.444 101 L N -0.998 120.219 121.223 -0.010 0.000 2.131 101 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 101 L C 2.795 179.666 176.870 0.001 0.000 1.092 101 L CA 0.906 55.743 54.840 -0.005 0.000 0.759 101 L CB -0.389 41.667 42.059 -0.005 0.000 0.903 101 L HN 0.447 nan 8.230 nan 0.000 0.435 102 A N -0.562 122.259 122.820 0.001 0.000 2.208 102 A HA 0.268 4.588 4.320 -0.000 0.000 0.209 102 A C 1.740 179.327 177.584 0.006 0.000 1.161 102 A CA 0.766 52.805 52.037 0.004 0.000 0.782 102 A CB -0.351 18.651 19.000 0.003 0.000 0.816 102 A HN 0.514 nan 8.150 nan 0.000 0.477 103 G N -0.335 108.467 108.800 0.004 0.000 2.132 103 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.234 103 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.234 103 G C 0.061 174.963 174.900 0.005 0.000 0.989 103 G CA 0.366 45.470 45.100 0.007 0.000 0.676 103 G HN 0.521 nan 8.290 nan 0.000 0.522 104 D N 0.962 121.364 120.400 0.003 0.000 2.845 104 D HA 0.310 4.950 4.640 -0.000 0.000 0.235 104 D C 1.941 178.242 176.300 0.001 0.000 1.158 104 D CA -0.632 53.370 54.000 0.003 0.000 0.990 104 D CB -0.323 40.479 40.800 0.004 0.000 1.094 104 D HN 0.130 nan 8.370 nan 0.000 0.486 105 L N 0.798 122.020 121.223 -0.002 0.000 2.201 105 L HA -0.081 4.259 4.340 -0.000 0.000 0.212 105 L C 1.395 178.264 176.870 -0.001 0.000 1.105 105 L CA 1.044 55.880 54.840 -0.006 0.000 0.775 105 L CB -0.497 41.554 42.059 -0.014 0.000 0.913 105 L HN 0.249 nan 8.230 nan 0.000 0.440 106 D N 0.133 120.534 120.400 0.002 0.000 2.117 106 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 106 D C 2.148 178.452 176.300 0.006 0.000 0.987 106 D CA 1.474 55.476 54.000 0.004 0.000 0.829 106 D CB -0.153 40.651 40.800 0.006 0.000 0.961 106 D HN 0.318 nan 8.370 nan 0.000 0.460 107 G N 0.425 109.229 108.800 0.007 0.000 2.408 107 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.217 107 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.217 107 G C 1.856 176.763 174.900 0.011 0.000 1.150 107 G CA 0.544 45.650 45.100 0.010 0.000 0.776 107 G HN 0.229 nan 8.290 nan 0.000 0.542 108 V N 0.593 120.512 119.914 0.008 0.000 2.358 108 V HA -0.137 3.983 4.120 -0.000 0.000 0.246 108 V C 2.766 178.867 176.094 0.012 0.000 1.047 108 V CA 2.062 64.368 62.300 0.010 0.000 1.035 108 V CB -0.451 31.375 31.823 0.004 0.000 0.658 108 V HN 0.404 nan 8.190 nan 0.000 0.452 109 R N 0.380 120.885 120.500 0.008 0.000 2.083 109 R HA -0.200 4.140 4.340 -0.000 0.000 0.237 109 R C 2.241 178.549 176.300 0.013 0.000 1.137 109 R CA 1.894 57.999 56.100 0.009 0.000 0.951 109 R CB -0.469 29.834 30.300 0.006 0.000 0.851 109 R HN 0.483 nan 8.270 nan 0.000 0.434 110 A N 0.354 123.182 122.820 0.013 0.000 1.969 110 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 110 A C 1.745 179.340 177.584 0.019 0.000 1.169 110 A CA 1.781 53.827 52.037 0.015 0.000 0.635 110 A CB -0.520 18.488 19.000 0.014 0.000 0.810 110 A HN 0.537 nan 8.150 nan 0.000 0.445 111 D N -0.044 120.369 120.400 0.022 0.000 2.117 111 D HA -0.097 4.543 4.640 -0.000 0.000 0.198 111 D C 1.708 178.026 176.300 0.030 0.000 0.982 111 D CA 1.345 55.362 54.000 0.028 0.000 0.828 111 D CB -0.188 40.630 40.800 0.031 0.000 0.967 111 D HN 0.477 nan 8.370 nan 0.000 0.464 112 I N 0.419 121.005 120.570 0.027 0.000 2.202 112 I HA -0.187 3.983 4.170 -0.000 0.000 0.242 112 I C 2.507 178.640 176.117 0.027 0.000 1.091 112 I CA 0.994 62.312 61.300 0.030 0.000 1.368 112 I CB -0.374 37.643 38.000 0.029 0.000 1.058 112 I HN 0.020 nan 8.210 nan 0.000 0.410 113 A N 0.944 123.778 122.820 0.023 0.000 1.940 113 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 113 A C 2.565 180.162 177.584 0.021 0.000 1.176 113 A CA 1.998 54.048 52.037 0.020 0.000 0.631 113 A CB -0.892 18.117 19.000 0.017 0.000 0.814 113 A HN 0.441 nan 8.150 nan 0.000 0.446 114 A N -0.527 122.307 122.820 0.023 0.000 1.883 114 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 114 A C 2.245 179.845 177.584 0.026 0.000 1.186 114 A CA 2.052 54.103 52.037 0.024 0.000 0.624 114 A CB -1.048 17.967 19.000 0.026 0.000 0.822 114 A HN 0.471 nan 8.150 nan 0.000 0.444 115 V N 0.272 120.203 119.914 0.029 0.000 2.358 115 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 115 V C 2.653 178.763 176.094 0.028 0.000 1.047 115 V CA 2.246 64.563 62.300 0.029 0.000 1.035 115 V CB -0.923 30.918 31.823 0.030 0.000 0.658 115 V HN 0.677 nan 8.190 nan 0.000 0.452 116 R N 1.964 122.481 120.500 0.028 0.000 2.103 116 R HA -0.132 4.208 4.340 -0.000 0.000 0.242 116 R C 2.053 178.367 176.300 0.024 0.000 1.142 116 R CA 2.124 58.240 56.100 0.028 0.000 0.960 116 R CB -1.357 28.959 30.300 0.028 0.000 0.858 116 R HN 0.439 nan 8.270 nan 0.000 0.439 117 G N -1.296 107.516 108.800 0.021 0.000 2.744 117 G HA2 0.068 4.028 3.960 -0.000 0.000 0.211 117 G HA3 0.068 4.028 3.960 -0.000 0.000 0.211 117 G C 1.251 176.161 174.900 0.017 0.000 1.143 117 G CA 0.447 45.558 45.100 0.017 0.000 0.788 117 G HN 0.482 nan 8.290 nan 0.000 0.534 118 A N 0.327 123.159 122.820 0.020 0.000 2.044 118 A HA 0.277 4.597 4.320 -0.000 0.000 0.213 118 A C 2.326 179.922 177.584 0.021 0.000 1.169 118 A CA 1.331 53.381 52.037 0.021 0.000 0.724 118 A CB -0.139 18.878 19.000 0.029 0.000 0.840 118 A HN 0.730 nan 8.150 nan 0.000 0.463 119 V N -3.448 116.479 119.914 0.022 0.000 3.608 119 V HA 0.474 4.594 4.120 -0.000 0.000 0.269 119 V C 1.511 177.616 176.094 0.020 0.000 1.245 119 V CA 0.659 62.971 62.300 0.020 0.000 1.138 119 V CB -1.102 30.734 31.823 0.022 0.000 0.841 119 V HN 1.286 nan 8.190 nan 0.000 0.451 120 G N 1.347 110.159 108.800 0.019 0.000 2.602 120 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.310 120 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.310 120 G C 1.043 175.957 174.900 0.022 0.000 1.183 120 G CA 0.438 45.549 45.100 0.018 0.000 0.979 120 G HN 1.471 nan 8.290 nan 0.000 0.545 121 G N 1.132 109.946 108.800 0.023 0.000 3.042 121 G HA2 0.617 4.577 3.960 -0.000 0.000 0.212 121 G HA3 0.617 4.577 3.960 -0.000 0.000 0.212 121 G C 0.850 175.771 174.900 0.035 0.000 1.166 121 G CA 1.354 46.471 45.100 0.028 0.000 0.767 121 G HN 1.794 nan 8.290 nan 0.000 0.546 122 A N 0.064 122.903 122.820 0.033 0.000 2.466 122 A HA 0.460 4.780 4.320 -0.000 0.000 0.238 122 A C 0.467 178.084 177.584 0.056 0.000 1.074 122 A CA -0.196 51.863 52.037 0.037 0.000 0.774 122 A CB 0.523 19.538 19.000 0.024 0.000 1.015 122 A HN 0.274 nan 8.150 nan 0.000 0.498 123 V N 2.336 122.292 119.914 0.070 0.000 2.485 123 V HA 0.114 4.234 4.120 -0.000 0.000 0.287 123 V C 0.122 176.265 176.094 0.082 0.000 1.022 123 V CA 0.257 62.620 62.300 0.105 0.000 1.067 123 V CB 0.320 32.220 31.823 0.127 0.000 0.967 123 V HN 0.663 nan 8.190 nan 0.000 0.479 124 L N 7.839 129.127 121.223 0.109 0.000 2.280 124 L HA 0.508 4.848 4.340 -0.000 0.000 0.287 124 L C -0.085 176.861 176.870 0.127 0.000 1.023 124 L CA -0.023 54.869 54.840 0.087 0.000 0.819 124 L CB 1.002 43.103 42.059 0.071 0.000 1.212 124 L HN 0.544 nan 8.230 nan 0.000 0.420 125 K N 4.714 125.163 120.400 0.081 0.000 2.182 125 K HA 0.620 4.940 4.320 -0.000 0.000 0.262 125 K C -1.246 175.409 176.600 0.092 0.000 0.957 125 K CA -0.916 55.436 56.287 0.109 0.000 0.842 125 K CB 2.422 34.921 32.500 -0.001 0.000 1.099 125 K HN 0.358 nan 8.250 nan 0.000 0.438 126 V N 4.592 124.572 119.914 0.110 0.000 2.357 126 V HA 0.291 4.411 4.120 -0.000 0.000 0.284 126 V C 0.037 176.182 176.094 0.086 0.000 1.018 126 V CA -0.791 61.560 62.300 0.086 0.000 0.841 126 V CB 1.084 32.949 31.823 0.070 0.000 0.991 126 V HN 0.658 nan 8.190 nan 0.000 0.437 127 I N 5.809 126.433 120.570 0.090 0.000 2.363 127 I HA 0.099 4.269 4.170 -0.000 0.000 0.292 127 I C 1.162 177.313 176.117 0.058 0.000 1.075 127 I CA -0.017 61.337 61.300 0.091 0.000 1.333 127 I CB 1.431 39.514 38.000 0.137 0.000 1.415 127 I HN 0.627 nan 8.210 nan 0.000 0.502 128 V N 2.108 122.046 119.914 0.039 0.000 3.649 128 V HA 0.136 4.256 4.120 -0.000 0.000 0.275 128 V C 0.873 176.958 176.094 -0.015 0.000 1.281 128 V CA 0.013 62.320 62.300 0.011 0.000 1.143 128 V CB -0.791 31.036 31.823 0.006 0.000 0.892 128 V HN 0.917 nan 8.190 nan 0.000 0.441 129 E N 1.817 122.010 120.200 -0.011 0.000 2.222 129 E HA -0.258 4.092 4.350 -0.000 0.000 0.189 129 E C 1.352 177.909 176.600 -0.073 0.000 1.415 129 E CA 0.688 57.056 56.400 -0.054 0.000 0.689 129 E CB -1.394 28.233 29.700 -0.122 0.000 1.107 129 E HN 1.054 nan 8.360 nan 0.000 0.350 130 S N -1.130 114.550 115.700 -0.033 0.000 2.402 130 S HA -0.314 4.156 4.470 -0.000 0.000 0.233 130 S C 1.971 176.548 174.600 -0.039 0.000 1.030 130 S CA 1.443 59.626 58.200 -0.029 0.000 1.003 130 S CB -0.513 62.681 63.200 -0.009 0.000 0.813 130 S HN 0.692 nan 8.310 nan 0.000 0.477 131 S N 2.411 118.087 115.700 -0.041 0.000 2.402 131 S HA 0.187 4.657 4.470 -0.000 0.000 0.229 131 S C 2.034 176.599 174.600 -0.058 0.000 1.021 131 S CA 0.664 58.847 58.200 -0.028 0.000 0.974 131 S CB -0.807 62.395 63.200 0.005 0.000 0.800 131 S HN 0.803 nan 8.310 nan 0.000 0.484 132 A N 1.935 124.661 122.820 -0.157 0.000 1.929 132 A HA 0.288 4.608 4.320 -0.000 0.000 0.216 132 A C 2.286 179.805 177.584 -0.107 0.000 1.176 132 A CA 1.003 52.913 52.037 -0.212 0.000 0.628 132 A CB -0.711 17.968 19.000 -0.535 0.000 0.816 132 A HN 0.524 nan 8.150 nan 0.000 0.444 133 L N -0.564 120.605 121.223 -0.089 0.000 2.093 133 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 133 L C 2.465 179.318 176.870 -0.028 0.000 1.085 133 L CA 0.900 55.709 54.840 -0.051 0.000 0.755 133 L CB -0.538 41.494 42.059 -0.045 0.000 0.904 133 L HN 0.354 nan 8.230 nan 0.000 0.435 134 L N -0.450 120.758 121.223 -0.024 0.000 2.109 134 L HA -0.107 4.233 4.340 -0.000 0.000 0.207 134 L C 2.817 179.686 176.870 -0.002 0.000 1.086 134 L CA 0.976 55.811 54.840 -0.008 0.000 0.760 134 L CB -0.648 41.408 42.059 -0.005 0.000 0.910 134 L HN 0.214 nan 8.230 nan 0.000 0.437 135 A N -0.212 122.605 122.820 -0.004 0.000 1.968 135 A HA -0.016 4.304 4.320 -0.000 0.000 0.217 135 A C 2.100 179.690 177.584 0.010 0.000 1.169 135 A CA 1.098 53.141 52.037 0.009 0.000 0.638 135 A CB -0.236 18.777 19.000 0.023 0.000 0.812 135 A HN 0.388 nan 8.150 nan 0.000 0.446 136 L N -2.502 118.723 121.223 0.003 0.000 2.609 136 L HA 0.339 4.679 4.340 -0.000 0.000 0.230 136 L C 1.706 178.579 176.870 0.005 0.000 1.087 136 L CA 0.481 55.325 54.840 0.007 0.000 0.874 136 L CB 0.022 42.084 42.059 0.006 0.000 1.114 136 L HN 0.437 nan 8.230 nan 0.000 0.488 137 A N 0.167 122.988 122.820 0.002 0.000 2.970 137 A HA 0.591 4.911 4.320 -0.000 0.000 0.197 137 A C -1.208 176.384 177.584 0.014 0.000 1.411 137 A CA 0.302 52.343 52.037 0.008 0.000 1.518 137 A CB 0.383 19.386 19.000 0.004 0.000 1.658 137 A HN 0.229 nan 8.150 nan 0.000 0.539 138 D N -2.764 117.648 120.400 0.020 0.000 2.768 138 D HA 0.285 4.925 4.640 -0.000 0.000 0.327 138 D C -0.042 176.279 176.300 0.034 0.000 1.302 138 D CA -0.242 53.776 54.000 0.030 0.000 0.897 138 D CB 0.018 40.844 40.800 0.043 0.000 1.420 138 D HN 0.292 nan 8.370 nan 0.000 0.494 139 E N -1.327 118.900 120.200 0.045 0.000 2.106 139 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 139 E C 1.282 177.919 176.600 0.062 0.000 0.984 139 E CA 1.085 57.511 56.400 0.043 0.000 0.806 139 E CB -0.240 29.486 29.700 0.042 0.000 0.750 139 E HN 0.514 nan 8.360 nan 0.000 0.458 140 H N 0.585 119.653 119.070 -0.004 0.000 2.387 140 H HA -0.067 4.489 4.556 -0.000 0.000 0.299 140 H C 1.928 177.254 175.328 -0.003 0.000 1.090 140 H CA 1.977 58.023 56.048 -0.003 0.000 1.332 140 H CB -0.117 29.643 29.762 -0.003 0.000 1.386 140 H HN -0.010 nan 8.280 nan 0.000 0.516 141 T N 0.889 115.425 114.554 -0.031 0.000 2.746 141 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 141 T C 2.032 176.677 174.700 -0.093 0.000 1.039 141 T CA 1.207 63.259 62.100 -0.080 0.000 1.142 141 T CB -0.472 68.385 68.868 -0.018 0.000 0.866 141 T HN 0.212 nan 8.240 nan 0.000 0.444 142 L N 1.420 122.609 121.223 -0.056 0.000 2.042 142 L HA -0.073 4.267 4.340 -0.000 0.000 0.210 142 L C 2.412 179.239 176.870 -0.071 0.000 1.076 142 L CA 1.551 56.362 54.840 -0.049 0.000 0.749 142 L CB -0.784 41.259 42.059 -0.025 0.000 0.893 142 L HN 0.088 nan 8.230 nan 0.000 0.432 143 V N -0.219 119.635 119.914 -0.100 0.000 2.358 143 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 143 V C 2.709 178.710 176.094 -0.154 0.000 1.047 143 V CA 2.012 64.246 62.300 -0.110 0.000 1.035 143 V CB -0.645 31.123 31.823 -0.091 0.000 0.658 143 V HN 0.458 nan 8.190 nan 0.000 0.452 144 R N -0.429 119.918 120.500 -0.256 0.000 2.081 144 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 144 R C 2.223 178.460 176.300 -0.105 0.000 1.131 144 R CA 1.436 57.411 56.100 -0.208 0.000 0.960 144 R CB -0.560 29.589 30.300 -0.251 0.000 0.856 144 R HN 0.405 nan 8.270 nan 0.000 0.436 145 V N 0.335 120.198 119.914 -0.085 0.000 2.358 145 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 145 V C 2.444 178.519 176.094 -0.031 0.000 1.047 145 V CA 1.549 63.822 62.300 -0.046 0.000 1.035 145 V CB -0.427 31.375 31.823 -0.035 0.000 0.658 145 V HN 0.478 nan 8.190 nan 0.000 0.452 146 C N -0.106 119.173 119.300 -0.036 0.000 2.413 146 C HA -0.150 4.310 4.460 -0.000 0.000 0.277 146 C C 2.880 177.856 174.990 -0.023 0.000 1.265 146 C CA 0.909 59.914 59.018 -0.022 0.000 1.752 146 C CB -1.237 26.489 27.740 -0.024 0.000 1.998 146 C HN 0.507 nan 8.230 nan 0.000 0.489 147 R N 1.029 121.508 120.500 -0.035 0.000 2.075 147 R HA -0.059 4.281 4.340 -0.000 0.000 0.232 147 R C 2.462 178.751 176.300 -0.018 0.000 1.126 147 R CA 1.453 57.536 56.100 -0.028 0.000 0.963 147 R CB -0.577 29.701 30.300 -0.036 0.000 0.858 147 R HN 0.542 nan 8.270 nan 0.000 0.435 148 A N 1.721 124.529 122.820 -0.020 0.000 1.883 148 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 148 A C 2.438 180.023 177.584 0.001 0.000 1.186 148 A CA 1.920 53.951 52.037 -0.009 0.000 0.624 148 A CB -0.721 18.273 19.000 -0.011 0.000 0.822 148 A HN 0.400 nan 8.150 nan 0.000 0.444 149 A N -0.460 122.362 122.820 0.004 0.000 1.883 149 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 149 A C 2.061 179.653 177.584 0.013 0.000 1.186 149 A CA 2.003 54.049 52.037 0.016 0.000 0.624 149 A CB -0.655 18.359 19.000 0.024 0.000 0.822 149 A HN 0.701 nan 8.150 nan 0.000 0.444 150 E N -0.334 119.868 120.200 0.003 0.000 2.038 150 E HA -0.261 4.089 4.350 -0.000 0.000 0.195 150 E C 1.418 178.018 176.600 0.001 0.000 1.000 150 E CA 1.524 57.923 56.400 -0.002 0.000 0.803 150 E CB -0.185 29.509 29.700 -0.011 0.000 0.750 150 E HN 0.515 nan 8.360 nan 0.000 0.448 151 D N -0.072 120.328 120.400 0.000 0.000 2.149 151 D HA -0.136 4.504 4.640 -0.000 0.000 0.198 151 D C 1.528 177.832 176.300 0.007 0.000 0.990 151 D CA 1.394 55.395 54.000 0.002 0.000 0.839 151 D CB -0.215 40.585 40.800 0.001 0.000 0.948 151 D HN 0.308 nan 8.370 nan 0.000 0.460 152 A N -0.745 122.081 122.820 0.010 0.000 2.238 152 A HA 0.428 4.748 4.320 -0.000 0.000 0.208 152 A C 1.679 179.274 177.584 0.018 0.000 1.177 152 A CA 1.053 53.099 52.037 0.014 0.000 0.804 152 A CB -0.091 18.919 19.000 0.017 0.000 0.823 152 A HN 0.260 nan 8.150 nan 0.000 0.482 153 G N -1.979 106.831 108.800 0.017 0.000 2.134 153 G HA2 0.151 4.111 3.960 -0.000 0.000 0.209 153 G HA3 0.151 4.111 3.960 -0.000 0.000 0.209 153 G C 0.392 175.311 174.900 0.031 0.000 0.993 153 G CA 0.140 45.253 45.100 0.020 0.000 0.669 153 G HN 1.515 nan 8.290 nan 0.000 0.519 154 A N -0.042 122.800 122.820 0.036 0.000 2.483 154 A HA 0.513 4.833 4.320 -0.000 0.000 0.238 154 A C 1.198 178.818 177.584 0.060 0.000 1.070 154 A CA 0.932 53.004 52.037 0.058 0.000 0.770 154 A CB 0.320 19.358 19.000 0.063 0.000 1.008 154 A HN 0.243 nan 8.150 nan 0.000 0.497 155 D N -0.027 120.440 120.400 0.111 0.000 2.301 155 D HA 0.167 4.807 4.640 -0.000 0.000 0.206 155 D C -0.494 175.836 176.300 0.050 0.000 0.979 155 D CA 1.224 55.288 54.000 0.106 0.000 0.874 155 D CB 0.197 41.123 40.800 0.209 0.000 0.968 155 D HN 0.481 nan 8.370 nan 0.000 0.510 156 F N 0.254 120.214 119.950 0.015 0.000 2.588 156 F HA 0.257 4.784 4.527 -0.000 0.000 0.310 156 F C -0.162 175.646 175.800 0.014 0.000 1.082 156 F CA -1.268 56.740 58.000 0.014 0.000 0.929 156 F CB 2.112 41.123 39.000 0.019 0.000 1.254 156 F HN -0.360 nan 8.300 nan 0.000 0.455 157 V N 0.411 120.436 119.914 0.185 0.000 2.850 157 V HA 0.755 4.875 4.120 -0.000 0.000 0.315 157 V C -0.979 175.213 176.094 0.164 0.000 1.064 157 V CA -0.887 61.493 62.300 0.133 0.000 0.979 157 V CB 1.755 33.614 31.823 0.060 0.000 1.039 157 V HN 0.811 nan 8.190 nan 0.000 0.452 158 K N 0.815 121.284 120.400 0.116 0.000 2.525 158 K HA 0.443 4.763 4.320 -0.000 0.000 0.254 158 K C 0.778 177.423 176.600 0.076 0.000 0.934 158 K CA 0.122 56.472 56.287 0.105 0.000 0.802 158 K CB 2.428 34.987 32.500 0.099 0.000 1.295 158 K HN 0.981 nan 8.250 nan 0.000 0.433 159 T N -0.788 113.805 114.554 0.065 0.000 2.732 159 T HA 0.064 4.414 4.350 -0.000 0.000 0.261 159 T C 0.439 175.168 174.700 0.049 0.000 1.040 159 T CA 0.726 62.853 62.100 0.046 0.000 1.145 159 T CB -0.130 68.759 68.868 0.034 0.000 0.866 159 T HN 0.383 nan 8.240 nan 0.000 0.427 160 S N -0.051 115.694 115.700 0.075 0.000 2.565 160 S HA 0.464 4.934 4.470 -0.000 0.000 0.269 160 S C 0.803 175.498 174.600 0.157 0.000 1.153 160 S CA -0.297 57.955 58.200 0.086 0.000 0.835 160 S CB 1.827 65.066 63.200 0.065 0.000 1.122 160 S HN 0.553 nan 8.310 nan 0.000 0.462 161 T N -1.396 113.261 114.554 0.171 0.000 3.043 161 T HA 0.314 4.664 4.350 -0.000 0.000 0.263 161 T C 1.549 176.465 174.700 0.359 0.000 1.094 161 T CA 0.995 63.270 62.100 0.291 0.000 1.127 161 T CB -0.490 68.389 68.868 0.019 0.000 0.905 161 T HN 1.899 nan 8.240 nan 0.000 0.490 162 G N 0.684 109.571 108.800 0.145 0.000 2.162 162 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.260 162 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.260 162 G C 0.343 175.049 174.900 -0.323 0.000 0.976 162 G CA 0.306 45.362 45.100 -0.073 0.000 0.655 162 G HN 0.583 nan 8.290 nan 0.000 0.533 163 F N -0.318 119.638 119.950 0.010 0.000 2.798 163 F HA 0.367 4.894 4.527 -0.000 0.000 0.328 163 F C 1.088 176.874 175.800 -0.024 0.000 1.098 163 F CA -0.589 57.395 58.000 -0.026 0.000 1.172 163 F CB 0.450 39.391 39.000 -0.098 0.000 1.072 163 F HN 0.263 nan 8.300 nan 0.000 0.555 164 H N 2.886 122.005 119.070 0.082 0.000 2.548 164 H HA 0.187 4.743 4.556 -0.000 0.000 0.331 164 H C -1.801 173.537 175.328 0.018 0.000 1.093 164 H CA -1.669 54.402 56.048 0.039 0.000 1.367 164 H CB 1.999 31.772 29.762 0.018 0.000 1.455 164 H HN -0.106 nan 8.280 nan 0.000 0.519 165 P HA -0.122 nan 4.420 nan 0.000 0.225 165 P C 1.272 178.597 177.300 0.042 0.000 1.148 165 P CA 0.986 64.018 63.100 -0.114 0.000 0.779 165 P CB 0.127 31.720 31.700 -0.179 0.000 0.780 166 S N -1.915 113.941 115.700 0.261 0.000 2.555 166 S HA 0.283 4.753 4.470 -0.000 0.000 0.230 166 S C 1.220 175.894 174.600 0.123 0.000 0.978 166 S CA 0.546 58.873 58.200 0.211 0.000 0.934 166 S CB -0.960 62.389 63.200 0.249 0.000 0.766 166 S HN 0.386 nan 8.310 nan 0.000 0.533 167 G N -0.325 108.546 108.800 0.119 0.000 2.384 167 G HA2 0.358 4.318 3.960 -0.000 0.000 0.200 167 G HA3 0.358 4.318 3.960 -0.000 0.000 0.200 167 G C -0.058 174.873 174.900 0.052 0.000 1.205 167 G CA -0.350 44.784 45.100 0.056 0.000 1.116 167 G HN 1.155 nan 8.290 nan 0.000 0.547 168 G N -0.878 107.938 108.800 0.027 0.000 3.214 168 G HA2 0.833 4.793 3.960 -0.000 0.000 0.188 168 G HA3 0.833 4.793 3.960 -0.000 0.000 0.188 168 G C 0.441 175.351 174.900 0.017 0.000 1.126 168 G CA 0.893 46.007 45.100 0.023 0.000 0.796 168 G HN 2.192 nan 8.290 nan 0.000 0.631 169 A N -0.080 122.749 122.820 0.015 0.000 2.511 169 A HA 0.532 4.852 4.320 -0.000 0.000 0.242 169 A C 0.694 178.281 177.584 0.005 0.000 1.069 169 A CA 0.901 52.945 52.037 0.011 0.000 0.763 169 A CB -0.288 18.718 19.000 0.011 0.000 1.001 169 A HN 1.826 nan 8.150 nan 0.000 0.498 170 S N 1.276 116.977 115.700 0.003 0.000 2.599 170 S HA 0.488 4.958 4.470 -0.000 0.000 0.294 170 S C 0.663 175.261 174.600 -0.004 0.000 1.094 170 S CA -0.219 57.981 58.200 -0.000 0.000 0.931 170 S CB 1.329 64.530 63.200 0.001 0.000 1.093 170 S HN 0.661 nan 8.310 nan 0.000 0.488 171 V N 1.450 121.360 119.914 -0.006 0.000 2.332 171 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 171 V C 2.904 178.993 176.094 -0.008 0.000 1.055 171 V CA 2.432 64.726 62.300 -0.010 0.000 1.038 171 V CB -0.977 30.840 31.823 -0.011 0.000 0.651 171 V HN 0.953 nan 8.190 nan 0.000 0.450 172 R N 0.954 121.452 120.500 -0.005 0.000 2.073 172 R HA -0.112 4.228 4.340 -0.000 0.000 0.234 172 R C 2.215 178.513 176.300 -0.002 0.000 1.134 172 R CA 2.079 58.177 56.100 -0.003 0.000 0.952 172 R CB -1.218 29.082 30.300 -0.000 0.000 0.850 172 R HN 0.442 nan 8.270 nan 0.000 0.433 173 A N -0.276 122.543 122.820 -0.002 0.000 1.892 173 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 173 A C 2.395 179.978 177.584 -0.002 0.000 1.188 173 A CA 2.064 54.100 52.037 -0.001 0.000 0.631 173 A CB -0.895 18.105 19.000 0.000 0.000 0.822 173 A HN 0.197 nan 8.150 nan 0.000 0.447 174 V N -0.268 119.644 119.914 -0.003 0.000 2.343 174 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 174 V C 3.050 179.138 176.094 -0.011 0.000 1.051 174 V CA 1.924 64.221 62.300 -0.006 0.000 1.036 174 V CB -1.315 30.501 31.823 -0.013 0.000 0.654 174 V HN 0.639 nan 8.190 nan 0.000 0.451 175 A N -0.103 122.710 122.820 -0.011 0.000 1.877 175 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 175 A C 2.231 179.810 177.584 -0.008 0.000 1.186 175 A CA 1.892 53.922 52.037 -0.012 0.000 0.620 175 A CB -0.578 18.416 19.000 -0.010 0.000 0.822 175 A HN 0.494 nan 8.150 nan 0.000 0.443 176 L N -1.264 119.957 121.223 -0.004 0.000 2.017 176 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 176 L C 2.917 179.783 176.870 -0.006 0.000 1.073 176 L CA 1.803 56.642 54.840 -0.002 0.000 0.745 176 L CB -0.512 41.548 42.059 0.001 0.000 0.894 176 L HN 0.427 nan 8.230 nan 0.000 0.432 177 M N -0.782 118.814 119.600 -0.007 0.000 2.086 177 M HA -0.172 4.308 4.480 -0.000 0.000 0.261 177 M C 2.518 178.809 176.300 -0.014 0.000 1.067 177 M CA 1.879 57.174 55.300 -0.008 0.000 1.116 177 M CB -0.538 32.062 32.600 0.001 0.000 1.348 177 M HN 0.303 nan 8.290 nan 0.000 0.407 178 A N -0.076 122.734 122.820 -0.017 0.000 1.933 178 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 178 A C 2.022 179.592 177.584 -0.024 0.000 1.175 178 A CA 1.869 53.891 52.037 -0.026 0.000 0.628 178 A CB -0.774 18.209 19.000 -0.028 0.000 0.814 178 A HN 0.570 nan 8.150 nan 0.000 0.444 179 E N -0.093 120.097 120.200 -0.016 0.000 2.051 179 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 179 E C 2.148 178.741 176.600 -0.012 0.000 0.991 179 E CA 1.083 57.476 56.400 -0.012 0.000 0.799 179 E CB -0.245 29.452 29.700 -0.004 0.000 0.748 179 E HN 0.539 nan 8.360 nan 0.000 0.449 180 A N 0.665 123.478 122.820 -0.012 0.000 1.930 180 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 180 A C 2.323 179.895 177.584 -0.019 0.000 1.175 180 A CA 1.715 53.744 52.037 -0.014 0.000 0.627 180 A CB -0.551 18.438 19.000 -0.018 0.000 0.815 180 A HN 0.335 nan 8.150 nan 0.000 0.443 181 V N -3.620 116.278 119.914 -0.027 0.000 3.174 181 V HA 0.446 4.566 4.120 -0.000 0.000 0.254 181 V C 1.484 177.554 176.094 -0.040 0.000 1.120 181 V CA 0.802 63.081 62.300 -0.036 0.000 1.114 181 V CB -1.171 30.623 31.823 -0.049 0.000 0.756 181 V HN 1.485 nan 8.190 nan 0.000 0.467 182 G N 0.580 109.359 108.800 -0.035 0.000 2.323 182 G HA2 0.043 4.003 3.960 -0.000 0.000 0.292 182 G HA3 0.043 4.003 3.960 -0.000 0.000 0.292 182 G C 1.284 176.161 174.900 -0.039 0.000 1.040 182 G CA 0.662 45.743 45.100 -0.031 0.000 0.942 182 G HN 2.119 nan 8.290 nan 0.000 0.506 183 G N -1.381 107.387 108.800 -0.054 0.000 2.162 183 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.260 183 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.260 183 G C 1.176 176.030 174.900 -0.077 0.000 0.976 183 G CA 1.310 46.370 45.100 -0.066 0.000 0.655 183 G HN 0.964 nan 8.290 nan 0.000 0.533 184 R N -1.303 119.152 120.500 -0.074 0.000 2.140 184 R HA 0.373 4.713 4.340 -0.000 0.000 0.213 184 R C 0.609 176.845 176.300 -0.106 0.000 1.059 184 R CA 0.558 56.616 56.100 -0.071 0.000 1.000 184 R CB 0.152 30.423 30.300 -0.048 0.000 0.910 184 R HN 0.367 nan 8.270 nan 0.000 0.455 185 L N -0.670 120.471 121.223 -0.136 0.000 2.319 185 L HA 0.432 4.772 4.340 -0.000 0.000 0.267 185 L C 0.585 177.238 176.870 -0.361 0.000 1.011 185 L CA -0.568 54.139 54.840 -0.221 0.000 0.818 185 L CB 1.450 43.425 42.059 -0.140 0.000 1.316 185 L HN -0.013 nan 8.230 nan 0.000 0.432 186 G N 0.231 108.563 108.800 -0.780 0.000 2.606 186 G HA2 0.498 4.458 3.960 -0.000 0.000 0.252 186 G HA3 0.498 4.458 3.960 -0.000 0.000 0.252 186 G C -1.085 173.578 174.900 -0.395 0.000 1.206 186 G CA -0.258 44.230 45.100 -1.021 0.000 0.861 186 G HN 0.350 nan 8.290 nan 0.000 0.561 187 V N 1.026 120.907 119.914 -0.055 0.000 2.443 187 V HA 0.373 4.493 4.120 -0.000 0.000 0.293 187 V C 0.039 176.273 176.094 0.234 0.000 1.021 187 V CA -0.842 61.524 62.300 0.111 0.000 0.848 187 V CB 1.492 33.328 31.823 0.023 0.000 0.998 187 V HN 0.800 nan 8.190 nan 0.000 0.424 188 K N 3.959 124.525 120.400 0.277 0.000 2.240 188 K HA 0.784 5.104 4.320 -0.000 0.000 0.271 188 K C -0.205 176.446 176.600 0.085 0.000 1.018 188 K CA -0.358 56.028 56.287 0.166 0.000 0.874 188 K CB 1.437 33.986 32.500 0.082 0.000 1.098 188 K HN 0.804 nan 8.250 nan 0.000 0.458 189 A N 2.955 125.805 122.820 0.050 0.000 2.290 189 A HA 0.560 4.880 4.320 -0.000 0.000 0.310 189 A C -0.759 176.844 177.584 0.032 0.000 1.202 189 A CA -0.407 51.648 52.037 0.030 0.000 0.837 189 A CB 0.661 19.663 19.000 0.003 0.000 1.139 189 A HN 0.825 nan 8.150 nan 0.000 0.509 190 S N 0.736 116.458 115.700 0.037 0.000 2.547 190 S HA 0.798 5.268 4.470 -0.000 0.000 0.270 190 S C -0.278 174.346 174.600 0.039 0.000 1.150 190 S CA -0.056 58.170 58.200 0.044 0.000 0.850 190 S CB 1.015 64.256 63.200 0.067 0.000 1.118 190 S HN 2.663 nan 8.310 nan 0.000 0.461 191 G N 0.007 108.824 108.800 0.028 0.000 3.391 191 G HA2 0.427 4.387 3.960 -0.000 0.000 0.683 191 G HA3 0.427 4.387 3.960 -0.000 0.000 0.683 191 G C 0.997 175.892 174.900 -0.007 0.000 1.071 191 G CA 0.274 45.377 45.100 0.006 0.000 0.904 191 G HN 2.629 nan 8.290 nan 0.000 0.452 192 G N 0.588 109.373 108.800 -0.026 0.000 2.221 192 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.265 192 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.265 192 G C 0.446 175.340 174.900 -0.010 0.000 1.041 192 G CA 0.463 45.550 45.100 -0.022 0.000 0.807 192 G HN 1.687 nan 8.290 nan 0.000 0.502 193 I N 0.113 120.680 120.570 -0.004 0.000 2.256 193 I HA 0.275 4.445 4.170 -0.000 0.000 0.294 193 I C 1.591 177.710 176.117 0.004 0.000 1.127 193 I CA -0.405 60.897 61.300 0.002 0.000 1.247 193 I CB 0.624 38.629 38.000 0.009 0.000 1.460 193 I HN 0.152 nan 8.210 nan 0.000 0.511 194 R N 2.340 122.841 120.500 0.001 0.000 2.254 194 R HA 0.110 4.450 4.340 -0.000 0.000 0.193 194 R C 0.482 176.786 176.300 0.007 0.000 0.929 194 R CA 0.464 56.565 56.100 0.002 0.000 1.038 194 R CB 0.485 30.783 30.300 -0.003 0.000 1.009 194 R HN 0.647 nan 8.270 nan 0.000 0.512 195 T N -4.401 110.157 114.554 0.007 0.000 2.901 195 T HA 0.542 4.892 4.350 -0.000 0.000 0.293 195 T C 0.925 175.632 174.700 0.010 0.000 1.084 195 T CA -0.451 61.654 62.100 0.008 0.000 1.008 195 T CB 2.075 70.946 68.868 0.005 0.000 1.170 195 T HN -0.052 nan 8.240 nan 0.000 0.509 196 A N 0.997 123.824 122.820 0.013 0.000 1.948 196 A HA 0.154 4.474 4.320 -0.000 0.000 0.220 196 A C 2.522 180.110 177.584 0.008 0.000 1.177 196 A CA 2.205 54.251 52.037 0.014 0.000 0.636 196 A CB -1.495 17.515 19.000 0.016 0.000 0.815 196 A HN 1.357 nan 8.150 nan 0.000 0.449 197 A N -0.267 122.556 122.820 0.004 0.000 1.902 197 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 197 A C 1.825 179.407 177.584 -0.005 0.000 1.181 197 A CA 1.864 53.901 52.037 -0.000 0.000 0.623 197 A CB -0.566 18.434 19.000 0.000 0.000 0.818 197 A HN 0.448 nan 8.150 nan 0.000 0.443 198 D N 0.108 120.506 120.400 -0.003 0.000 2.104 198 D HA -0.091 4.548 4.640 -0.000 0.000 0.194 198 D C 2.301 178.594 176.300 -0.012 0.000 0.994 198 D CA 1.663 55.660 54.000 -0.006 0.000 0.830 198 D CB -0.465 40.334 40.800 -0.002 0.000 0.959 198 D HN 0.391 nan 8.370 nan 0.000 0.452 199 A N 0.645 123.461 122.820 -0.008 0.000 1.865 199 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 199 A C 2.447 180.007 177.584 -0.040 0.000 1.191 199 A CA 1.211 53.239 52.037 -0.016 0.000 0.623 199 A CB -0.905 18.099 19.000 0.006 0.000 0.826 199 A HN 0.253 nan 8.150 nan 0.000 0.444 200 L N -0.927 120.278 121.223 -0.029 0.000 2.141 200 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 200 L C 3.034 179.876 176.870 -0.047 0.000 1.094 200 L CA 0.884 55.700 54.840 -0.040 0.000 0.763 200 L CB -0.563 41.486 42.059 -0.017 0.000 0.908 200 L HN 0.449 nan 8.230 nan 0.000 0.437 201 A N -0.225 122.574 122.820 -0.034 0.000 1.930 201 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 201 A C 2.321 179.879 177.584 -0.043 0.000 1.175 201 A CA 1.351 53.369 52.037 -0.032 0.000 0.627 201 A CB -0.277 18.711 19.000 -0.021 0.000 0.815 201 A HN 0.241 nan 8.150 nan 0.000 0.443 202 M N -0.326 119.245 119.600 -0.049 0.000 2.132 202 M HA -0.016 4.464 4.480 -0.000 0.000 0.263 202 M C 2.156 178.398 176.300 -0.096 0.000 1.065 202 M CA 1.196 56.461 55.300 -0.058 0.000 1.122 202 M CB -1.507 31.063 32.600 -0.051 0.000 1.365 202 M HN 0.378 nan 8.290 nan 0.000 0.411 203 L N -0.064 121.074 121.223 -0.142 0.000 2.046 203 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 203 L C 1.984 178.765 176.870 -0.149 0.000 1.077 203 L CA 1.101 55.806 54.840 -0.225 0.000 0.747 203 L CB -0.813 41.055 42.059 -0.317 0.000 0.896 203 L HN 0.250 nan 8.230 nan 0.000 0.432 204 D N 0.131 120.473 120.400 -0.096 0.000 2.219 204 D HA -0.105 4.535 4.640 -0.000 0.000 0.205 204 D C 2.025 178.294 176.300 -0.051 0.000 0.970 204 D CA 1.252 55.215 54.000 -0.062 0.000 0.851 204 D CB 0.078 40.853 40.800 -0.041 0.000 0.943 204 D HN 0.298 nan 8.370 nan 0.000 0.488 205 A N -0.625 122.163 122.820 -0.053 0.000 2.208 205 A HA 0.429 4.749 4.320 -0.000 0.000 0.209 205 A C 1.720 179.278 177.584 -0.043 0.000 1.161 205 A CA 1.118 53.131 52.037 -0.040 0.000 0.782 205 A CB 0.067 19.048 19.000 -0.032 0.000 0.816 205 A HN 0.256 nan 8.150 nan 0.000 0.477 206 G N -2.426 106.337 108.800 -0.060 0.000 2.205 206 G HA2 0.201 4.161 3.960 -0.000 0.000 0.180 206 G HA3 0.201 4.161 3.960 -0.000 0.000 0.180 206 G C 0.360 175.220 174.900 -0.067 0.000 1.004 206 G CA -0.007 45.058 45.100 -0.058 0.000 0.670 206 G HN 1.406 nan 8.290 nan 0.000 0.496 207 A N 0.627 123.397 122.820 -0.083 0.000 2.462 207 A HA 0.653 4.973 4.320 -0.000 0.000 0.243 207 A C 1.406 178.912 177.584 -0.129 0.000 1.076 207 A CA 1.532 53.525 52.037 -0.074 0.000 0.773 207 A CB 0.334 19.288 19.000 -0.077 0.000 1.010 207 A HN 1.477 nan 8.150 nan 0.000 0.493 208 T N -1.315 113.231 114.554 -0.015 0.000 3.084 208 T HA 0.486 4.836 4.350 -0.000 0.000 0.270 208 T C 0.237 175.087 174.700 0.250 0.000 1.008 208 T CA -0.195 61.947 62.100 0.069 0.000 0.900 208 T CB -0.118 68.808 68.868 0.096 0.000 1.084 208 T HN 0.751 nan 8.240 nan 0.000 0.538 209 R N 0.212 120.814 120.500 0.170 0.000 2.634 209 R HA 0.686 5.026 4.340 -0.000 0.000 0.263 209 R C -2.388 173.959 176.300 0.079 0.000 1.060 209 R CA -0.690 55.512 56.100 0.170 0.000 0.898 209 R CB 1.084 31.447 30.300 0.104 0.000 1.253 209 R HN 0.252 nan 8.270 nan 0.000 0.461 210 L N 2.221 123.496 121.223 0.087 0.000 2.385 210 L HA 0.683 5.023 4.340 -0.000 0.000 0.273 210 L C 0.150 177.057 176.870 0.062 0.000 0.990 210 L CA -1.151 53.724 54.840 0.058 0.000 0.821 210 L CB 2.465 44.562 42.059 0.063 0.000 1.279 210 L HN 0.857 nan 8.230 nan 0.000 0.412 211 G N 4.278 113.104 108.800 0.044 0.000 2.329 211 G HA2 0.674 4.634 3.960 -0.000 0.000 0.309 211 G HA3 0.674 4.634 3.960 -0.000 0.000 0.309 211 G C -0.815 174.112 174.900 0.044 0.000 1.110 211 G CA -0.233 44.891 45.100 0.041 0.000 0.923 211 G HN 0.362 nan 8.290 nan 0.000 0.430 212 L N 1.777 123.034 121.223 0.056 0.000 2.371 212 L HA 0.454 4.794 4.340 -0.000 0.000 0.262 212 L C 1.089 177.978 176.870 0.031 0.000 1.006 212 L CA -0.923 53.952 54.840 0.057 0.000 0.818 212 L CB 2.468 44.584 42.059 0.095 0.000 1.354 212 L HN 0.635 nan 8.230 nan 0.000 0.415 213 S N -0.469 115.236 115.700 0.008 0.000 2.510 213 S HA 0.068 4.537 4.470 -0.000 0.000 0.230 213 S C 1.168 175.791 174.600 0.037 0.000 1.066 213 S CA 0.450 58.625 58.200 -0.042 0.000 0.941 213 S CB -0.027 63.144 63.200 -0.049 0.000 0.829 213 S HN 0.758 nan 8.310 nan 0.000 0.530 214 G N 1.707 110.541 108.800 0.057 0.000 3.541 214 G HA2 0.380 4.340 3.960 -0.000 0.000 0.253 214 G HA3 0.380 4.340 3.960 -0.000 0.000 0.253 214 G C 0.505 175.466 174.900 0.101 0.000 1.017 214 G CA -0.020 45.127 45.100 0.078 0.000 1.832 214 G HN 0.407 nan 8.290 nan 0.000 0.649 215 T N 0.151 114.812 114.554 0.178 0.000 2.708 215 T HA -0.172 4.178 4.350 -0.000 0.000 0.266 215 T C 2.410 177.139 174.700 0.048 0.000 1.037 215 T CA 1.058 63.234 62.100 0.128 0.000 1.146 215 T CB -0.043 68.910 68.868 0.142 0.000 0.865 215 T HN 0.476 nan 8.240 nan 0.000 0.435 216 R N 0.883 121.402 120.500 0.032 0.000 2.083 216 R HA -0.093 4.247 4.340 -0.000 0.000 0.237 216 R C 2.573 178.883 176.300 0.018 0.000 1.137 216 R CA 1.565 57.669 56.100 0.006 0.000 0.951 216 R CB -0.452 29.850 30.300 0.004 0.000 0.851 216 R HN 0.393 nan 8.270 nan 0.000 0.434 217 A N -0.059 122.778 122.820 0.028 0.000 1.969 217 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 217 A C 2.208 179.806 177.584 0.023 0.000 1.169 217 A CA 1.226 53.276 52.037 0.023 0.000 0.635 217 A CB -0.260 18.754 19.000 0.023 0.000 0.810 217 A HN 0.233 nan 8.150 nan 0.000 0.445 218 V N 0.092 120.024 119.914 0.030 0.000 2.307 218 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 218 V C 2.537 178.648 176.094 0.028 0.000 1.045 218 V CA 1.909 64.227 62.300 0.030 0.000 1.024 218 V CB -0.675 31.172 31.823 0.040 0.000 0.651 218 V HN 0.586 nan 8.190 nan 0.000 0.449 219 L N -0.220 121.019 121.223 0.027 0.000 2.083 219 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 219 L C 2.260 179.140 176.870 0.017 0.000 1.083 219 L CA 1.364 56.218 54.840 0.023 0.000 0.752 219 L CB -0.755 41.313 42.059 0.014 0.000 0.899 219 L HN 0.343 nan 8.230 nan 0.000 0.433 220 D N 0.303 120.711 120.400 0.013 0.000 2.263 220 D HA -0.119 4.521 4.640 -0.000 0.000 0.208 220 D C 2.075 178.382 176.300 0.012 0.000 0.971 220 D CA 1.301 55.307 54.000 0.010 0.000 0.867 220 D CB -0.184 40.621 40.800 0.009 0.000 0.929 220 D HN 0.355 nan 8.370 nan 0.000 0.492 221 G N -0.120 108.689 108.800 0.014 0.000 2.776 221 G HA2 0.038 3.998 3.960 -0.000 0.000 0.209 221 G HA3 0.038 3.998 3.960 -0.000 0.000 0.209 221 G C 0.850 175.758 174.900 0.014 0.000 1.145 221 G CA 0.055 45.163 45.100 0.013 0.000 0.791 221 G HN 0.177 nan 8.290 nan 0.000 0.530 222 L N 0.000 121.233 121.223 0.017 0.000 2.949 222 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 222 L CA 0.000 54.850 54.840 0.018 0.000 0.813 222 L CB 0.000 42.073 42.059 0.023 0.000 0.961 222 L HN 0.000 nan 8.230 nan 0.000 0.502