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 2qb9_1_G DATA FIRST_RESID 2 DATA SEQUENCE RRRVIGQRKI LPDPKFGSEL LAKFVNILMV DGKKSTAESI VYSALETLAQ DATA SEQUENCE RSGKSELEAF EVALENVRPT VEVKSRRVGG STYQVPVEVR PVRRNALAMR DATA SEQUENCE WIVEAARKRG DKSMALRLAN ELSDAAENKG TAVKKREDVH RMAEANKAFA 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.302 176.300 0.004 0.000 0.893 2 R CA 0.000 56.102 56.100 0.004 0.000 0.921 2 R CB 0.000 30.302 30.300 0.003 0.000 0.687 3 R N 1.420 121.922 120.500 0.003 0.000 2.293 3 R HA -0.002 4.339 4.340 0.000 0.000 0.219 3 R C 0.380 176.682 176.300 0.003 0.000 1.091 3 R CA 0.549 56.651 56.100 0.003 0.000 1.004 3 R CB -0.144 30.157 30.300 0.003 0.000 0.865 3 R HN 0.096 nan 8.270 nan 0.000 0.469 4 R N 0.090 120.592 120.500 0.003 0.000 2.924 4 R HA -0.080 4.260 4.340 0.000 0.000 0.272 4 R C -0.069 176.233 176.300 0.004 0.000 1.012 4 R CA 1.057 57.159 56.100 0.003 0.000 1.171 4 R CB 0.516 30.818 30.300 0.003 0.000 1.086 4 R HN 0.002 nan 8.270 nan 0.000 0.489 5 V N 0.880 120.796 119.914 0.004 0.000 3.829 5 V HA 0.181 4.301 4.120 0.000 0.000 0.578 5 V C 0.637 176.733 176.094 0.004 0.000 1.802 5 V CA -0.346 61.956 62.300 0.004 0.000 2.505 5 V CB -0.852 30.973 31.823 0.004 0.000 1.157 5 V HN 0.662 nan 8.190 nan 0.000 0.649 6 I N 0.846 121.418 120.570 0.004 0.000 2.323 6 I HA 0.686 4.856 4.170 0.000 0.000 0.159 6 I C 1.939 178.059 176.117 0.004 0.000 1.021 6 I CA 1.885 63.187 61.300 0.004 0.000 1.338 6 I CB -1.214 36.789 38.000 0.004 0.000 1.134 6 I HN 0.662 nan 8.210 nan 0.000 0.423 7 G N -1.310 107.492 108.800 0.004 0.000 2.535 7 G HA2 0.024 3.984 3.960 0.000 0.000 0.095 7 G HA3 0.024 3.984 3.960 0.000 0.000 0.095 7 G C -0.262 174.641 174.900 0.004 0.000 2.409 7 G CA 0.253 45.356 45.100 0.004 0.000 1.254 7 G HN 0.741 nan 8.290 nan 0.000 0.367 8 Q N 0.364 120.167 119.800 0.005 0.000 2.429 8 Q HA 0.377 4.717 4.340 0.000 0.000 0.247 8 Q C -1.094 174.910 176.000 0.006 0.000 0.915 8 Q CA -0.635 55.171 55.803 0.005 0.000 0.971 8 Q CB 1.896 30.637 28.738 0.006 0.000 1.468 8 Q HN 0.537 nan 8.270 nan 0.000 0.439 9 R N 3.664 124.168 120.500 0.006 0.000 2.343 9 R HA 0.109 4.449 4.340 0.000 0.000 0.326 9 R C -0.373 175.932 176.300 0.008 0.000 1.055 9 R CA -0.061 56.043 56.100 0.006 0.000 0.961 9 R CB 0.500 30.803 30.300 0.005 0.000 0.978 9 R HN 0.430 nan 8.270 nan 0.000 0.443 10 K N 4.120 124.525 120.400 0.009 0.000 2.524 10 K HA -0.019 4.301 4.320 0.000 0.000 0.279 10 K C -0.728 175.879 176.600 0.013 0.000 0.993 10 K CA 0.327 56.621 56.287 0.011 0.000 1.030 10 K CB 0.348 32.855 32.500 0.010 0.000 0.891 10 K HN 0.403 nan 8.250 nan 0.000 0.488 11 I N 4.060 124.640 120.570 0.016 0.000 2.562 11 I HA 0.205 4.375 4.170 0.000 0.000 0.301 11 I C -0.356 175.774 176.117 0.022 0.000 1.003 11 I CA -0.901 60.411 61.300 0.019 0.000 1.127 11 I CB 1.304 39.318 38.000 0.023 0.000 1.304 11 I HN 0.433 nan 8.210 nan 0.000 0.446 12 L N 7.393 128.630 121.223 0.024 0.000 2.410 12 L HA 0.331 4.671 4.340 0.000 0.000 0.273 12 L C -1.895 174.997 176.870 0.036 0.000 1.144 12 L CA -1.216 53.640 54.840 0.027 0.000 0.863 12 L CB 0.372 42.447 42.059 0.028 0.000 1.140 12 L HN 0.475 nan 8.230 nan 0.000 0.463 13 P HA -0.051 nan 4.420 nan 0.000 0.270 13 P C -0.452 176.888 177.300 0.065 0.000 1.227 13 P CA -0.374 62.752 63.100 0.044 0.000 0.788 13 P CB 0.517 32.239 31.700 0.036 0.000 0.926 14 D N 1.942 122.393 120.400 0.085 0.000 2.531 14 D HA -0.041 4.599 4.640 0.000 0.000 0.239 14 D C -1.090 175.299 176.300 0.148 0.000 1.144 14 D CA -1.057 53.030 54.000 0.146 0.000 0.869 14 D CB 0.572 41.483 40.800 0.185 0.000 1.160 14 D HN 0.227 nan 8.370 nan 0.000 0.484 15 P HA -0.053 nan 4.420 nan 0.000 0.242 15 P C 0.687 178.001 177.300 0.024 0.000 1.197 15 P CA 0.733 63.894 63.100 0.103 0.000 0.765 15 P CB 0.432 32.207 31.700 0.126 0.000 0.936 16 K N -1.906 118.526 120.400 0.053 0.000 2.511 16 K HA 0.184 4.504 4.320 0.000 0.000 0.209 16 K C 0.530 176.942 176.600 -0.313 0.000 1.301 16 K CA 0.083 56.247 56.287 -0.205 0.000 0.967 16 K CB 0.609 32.777 32.500 -0.554 0.000 1.109 16 K HN -0.104 nan 8.250 nan 0.000 0.561 17 F N 0.200 120.137 119.950 -0.021 0.000 2.915 17 F HA 0.310 4.837 4.527 0.000 0.000 0.347 17 F C 0.418 176.205 175.800 -0.021 0.000 1.104 17 F CA 0.024 58.007 58.000 -0.028 0.000 1.126 17 F CB 1.619 40.602 39.000 -0.028 0.000 1.145 17 F HN 0.073 nan 8.300 nan 0.000 0.541 18 G N 2.529 111.405 108.800 0.128 0.000 2.290 18 G HA2 -0.105 3.855 3.960 0.000 0.000 0.270 18 G HA3 -0.105 3.855 3.960 0.000 0.000 0.270 18 G C -0.219 174.724 174.900 0.072 0.000 0.891 18 G CA 0.640 45.785 45.100 0.075 0.000 1.321 18 G HN 0.531 nan 8.290 nan 0.000 0.425 19 S N -0.380 115.359 115.700 0.066 0.000 2.677 19 S HA 0.575 5.045 4.470 0.000 0.000 0.283 19 S C 0.611 175.222 174.600 0.018 0.000 1.159 19 S CA -0.331 57.886 58.200 0.027 0.000 1.001 19 S CB 2.174 65.364 63.200 -0.016 0.000 1.032 19 S HN 0.388 nan 8.310 nan 0.000 0.487 20 E N 1.620 121.835 120.200 0.024 0.000 2.049 20 E HA -0.208 4.142 4.350 0.000 0.000 0.198 20 E C 1.978 178.601 176.600 0.039 0.000 1.007 20 E CA 1.909 58.328 56.400 0.031 0.000 0.809 20 E CB -0.519 29.199 29.700 0.030 0.000 0.749 20 E HN 0.837 nan 8.360 nan 0.000 0.450 21 L N -0.673 120.576 121.223 0.042 0.000 2.081 21 L HA -0.199 4.141 4.340 0.000 0.000 0.212 21 L C 2.390 179.312 176.870 0.086 0.000 1.080 21 L CA 1.459 56.350 54.840 0.085 0.000 0.754 21 L CB -0.633 41.495 42.059 0.116 0.000 0.893 21 L HN 0.071 nan 8.230 nan 0.000 0.433 22 L N 0.055 121.243 121.223 -0.058 0.000 2.109 22 L HA -0.056 4.284 4.340 0.000 0.000 0.207 22 L C 3.073 179.959 176.870 0.026 0.000 1.086 22 L CA 0.921 55.658 54.840 -0.172 0.000 0.760 22 L CB -0.520 41.339 42.059 -0.334 0.000 0.910 22 L HN 0.417 nan 8.230 nan 0.000 0.437 23 A N 0.401 123.244 122.820 0.039 0.000 1.849 23 A HA -0.334 3.986 4.320 0.000 0.000 0.217 23 A C 2.300 179.928 177.584 0.074 0.000 1.202 23 A CA 2.380 54.452 52.037 0.058 0.000 0.629 23 A CB -0.653 18.376 19.000 0.049 0.000 0.834 23 A HN 0.310 nan 8.150 nan 0.000 0.447 24 K N -1.764 118.684 120.400 0.081 0.000 2.152 24 K HA -0.186 4.134 4.320 0.000 0.000 0.206 24 K C 1.744 178.396 176.600 0.086 0.000 1.048 24 K CA 1.633 57.960 56.287 0.067 0.000 0.933 24 K CB -0.327 32.209 32.500 0.061 0.000 0.721 24 K HN 0.464 nan 8.250 nan 0.000 0.447 25 F N 0.925 120.883 119.950 0.013 0.000 2.046 25 F HA -0.236 4.291 4.527 0.000 0.000 0.297 25 F C 1.916 177.706 175.800 -0.017 0.000 1.123 25 F CA 1.863 59.882 58.000 0.032 0.000 1.199 25 F CB -0.460 38.603 39.000 0.105 0.000 0.972 25 F HN -0.065 nan 8.300 nan 0.000 0.474 26 V N -0.866 119.144 119.914 0.159 0.000 3.026 26 V HA -0.195 3.925 4.120 0.000 0.000 0.265 26 V C 1.945 178.004 176.094 -0.059 0.000 1.121 26 V CA 2.140 64.443 62.300 0.005 0.000 1.142 26 V CB -1.029 30.770 31.823 -0.041 0.000 0.730 26 V HN 0.493 nan 8.190 nan 0.000 0.503 27 N N 0.243 118.918 118.700 -0.042 0.000 2.368 27 N HA 0.043 4.783 4.740 0.000 0.000 0.176 27 N C 1.628 177.090 175.510 -0.081 0.000 1.021 27 N CA 1.212 54.236 53.050 -0.043 0.000 0.888 27 N CB 0.069 38.548 38.487 -0.014 0.000 0.995 27 N HN 0.448 nan 8.380 nan 0.000 0.437 28 I N 1.288 121.775 120.570 -0.138 0.000 2.202 28 I HA -0.182 3.988 4.170 0.000 0.000 0.242 28 I C 2.328 178.340 176.117 -0.176 0.000 1.091 28 I CA 0.652 61.852 61.300 -0.166 0.000 1.368 28 I CB -1.148 36.705 38.000 -0.245 0.000 1.058 28 I HN 0.136 nan 8.210 nan 0.000 0.410 29 L N 0.310 121.388 121.223 -0.242 0.000 2.362 29 L HA -0.012 4.328 4.340 0.000 0.000 0.219 29 L C 1.534 178.342 176.870 -0.104 0.000 1.134 29 L CA 0.350 55.080 54.840 -0.184 0.000 0.807 29 L CB -0.000 41.929 42.059 -0.217 0.000 0.927 29 L HN 0.126 nan 8.230 nan 0.000 0.447 30 M N 1.080 120.627 119.600 -0.088 0.000 2.356 30 M HA 0.105 4.585 4.480 0.000 0.000 0.348 30 M C -0.816 175.460 176.300 -0.040 0.000 1.595 30 M CA 0.319 55.589 55.300 -0.051 0.000 1.095 30 M CB 0.556 33.133 32.600 -0.039 0.000 1.963 30 M HN 0.008 nan 8.290 nan 0.000 0.459 31 V N 5.994 125.890 119.914 -0.029 0.000 2.667 31 V HA 0.346 4.466 4.120 0.000 0.000 0.308 31 V C -0.310 175.777 176.094 -0.013 0.000 1.048 31 V CA -0.121 62.166 62.300 -0.022 0.000 0.928 31 V CB 1.816 33.627 31.823 -0.020 0.000 1.004 31 V HN 1.018 nan 8.190 nan 0.000 0.444 32 D N 4.008 124.402 120.400 -0.010 0.000 2.811 32 D HA -0.185 4.455 4.640 0.000 0.000 0.231 32 D C 1.068 177.365 176.300 -0.004 0.000 1.157 32 D CA 1.742 55.739 54.000 -0.006 0.000 0.716 32 D CB -1.378 39.420 40.800 -0.004 0.000 1.077 32 D HN 1.651 nan 8.370 nan 0.000 0.428 33 G N -0.251 108.545 108.800 -0.006 0.000 2.203 33 G HA2 -0.395 3.565 3.960 0.000 0.000 0.263 33 G HA3 -0.395 3.565 3.960 0.000 0.000 0.263 33 G C 0.146 175.045 174.900 -0.000 0.000 1.012 33 G CA 0.682 45.779 45.100 -0.003 0.000 0.749 33 G HN 0.491 nan 8.290 nan 0.000 0.512 34 K N -0.010 120.389 120.400 -0.002 0.000 2.244 34 K HA 0.341 4.661 4.320 0.000 0.000 0.263 34 K C 1.183 177.785 176.600 0.003 0.000 1.103 34 K CA -0.363 55.926 56.287 0.003 0.000 0.966 34 K CB 1.211 33.712 32.500 0.002 0.000 1.429 34 K HN 0.219 nan 8.250 nan 0.000 0.434 35 K N 1.289 121.695 120.400 0.009 0.000 2.167 35 K HA -0.124 4.196 4.320 0.000 0.000 0.203 35 K C 1.997 178.614 176.600 0.027 0.000 1.052 35 K CA 1.376 57.671 56.287 0.014 0.000 0.956 35 K CB 0.250 32.762 32.500 0.020 0.000 0.735 35 K HN 0.537 nan 8.250 nan 0.000 0.451 36 S N -0.189 115.530 115.700 0.032 0.000 2.344 36 S HA -0.149 4.321 4.470 0.000 0.000 0.217 36 S C 1.990 176.618 174.600 0.046 0.000 1.033 36 S CA 1.810 60.039 58.200 0.047 0.000 1.017 36 S CB -1.004 62.220 63.200 0.040 0.000 0.941 36 S HN 0.221 nan 8.310 nan 0.000 0.430 37 T N 2.987 117.559 114.554 0.031 0.000 2.737 37 T HA -0.043 4.307 4.350 0.000 0.000 0.269 37 T C 2.100 176.810 174.700 0.017 0.000 1.040 37 T CA 1.516 63.632 62.100 0.026 0.000 1.142 37 T CB -1.038 67.840 68.868 0.016 0.000 0.861 37 T HN 0.659 nan 8.240 nan 0.000 0.456 38 A N 1.878 124.700 122.820 0.003 0.000 1.827 38 A HA -0.189 4.131 4.320 0.000 0.000 0.215 38 A C 2.171 179.731 177.584 -0.041 0.000 1.212 38 A CA 1.887 53.911 52.037 -0.022 0.000 0.624 38 A CB -0.953 18.028 19.000 -0.032 0.000 0.853 38 A HN 0.553 nan 8.150 nan 0.000 0.450 39 E N -0.098 120.073 120.200 -0.049 0.000 2.114 39 E HA -0.192 4.158 4.350 0.000 0.000 0.199 39 E C 2.300 178.853 176.600 -0.079 0.000 1.008 39 E CA 1.549 57.853 56.400 -0.161 0.000 0.810 39 E CB -0.258 29.455 29.700 0.022 0.000 0.739 39 E HN 0.576 nan 8.360 nan 0.000 0.456 40 S N 0.473 116.231 115.700 0.098 0.000 2.402 40 S HA -0.163 4.307 4.470 0.000 0.000 0.233 40 S C 1.948 176.611 174.600 0.106 0.000 1.030 40 S CA 0.916 59.213 58.200 0.160 0.000 1.003 40 S CB -0.149 63.116 63.200 0.109 0.000 0.813 40 S HN 0.236 nan 8.310 nan 0.000 0.477 41 I N 0.494 121.087 120.570 0.039 0.000 2.406 41 I HA -0.083 4.087 4.170 0.000 0.000 0.249 41 I C 2.128 178.262 176.117 0.029 0.000 1.122 41 I CA 0.542 61.864 61.300 0.035 0.000 1.431 41 I CB -0.337 37.674 38.000 0.018 0.000 1.087 41 I HN 0.140 nan 8.210 nan 0.000 0.424 42 V N 0.675 120.562 119.914 -0.044 0.000 2.220 42 V HA -0.327 3.793 4.120 0.000 0.000 0.246 42 V C 2.318 178.377 176.094 -0.057 0.000 1.049 42 V CA 2.107 64.375 62.300 -0.053 0.000 1.003 42 V CB -0.904 30.802 31.823 -0.196 0.000 0.634 42 V HN 0.253 nan 8.190 nan 0.000 0.444 43 Y N 0.759 121.105 120.300 0.076 0.000 2.139 43 Y HA -0.276 4.274 4.550 0.000 0.000 0.282 43 Y C 2.965 178.896 175.900 0.051 0.000 1.179 43 Y CA 1.600 59.734 58.100 0.057 0.000 1.161 43 Y CB -1.425 37.090 38.460 0.093 0.000 0.970 43 Y HN 0.276 nan 8.280 nan 0.000 0.511 44 S N -0.035 115.785 115.700 0.201 0.000 2.392 44 S HA -0.322 4.148 4.470 0.000 0.000 0.225 44 S C 2.373 177.032 174.600 0.097 0.000 1.041 44 S CA 2.036 60.314 58.200 0.130 0.000 1.100 44 S CB -0.813 62.447 63.200 0.099 0.000 1.029 44 S HN 0.477 nan 8.310 nan 0.000 0.424 45 A N 0.868 123.738 122.820 0.084 0.000 1.969 45 A HA 0.072 4.392 4.320 0.000 0.000 0.218 45 A C 2.198 179.818 177.584 0.060 0.000 1.169 45 A CA 1.547 53.627 52.037 0.071 0.000 0.635 45 A CB -0.821 18.227 19.000 0.080 0.000 0.810 45 A HN 0.585 nan 8.150 nan 0.000 0.445 46 L N -0.227 121.029 121.223 0.055 0.000 2.046 46 L HA -0.126 4.214 4.340 0.000 0.000 0.208 46 L C 2.163 179.037 176.870 0.007 0.000 1.077 46 L CA 2.191 57.034 54.840 0.005 0.000 0.747 46 L CB -0.560 41.469 42.059 -0.051 0.000 0.896 46 L HN 0.306 nan 8.230 nan 0.000 0.432 47 E N -0.734 119.501 120.200 0.059 0.000 2.072 47 E HA -0.143 4.207 4.350 0.000 0.000 0.191 47 E C 2.152 178.780 176.600 0.047 0.000 0.985 47 E CA 1.638 58.076 56.400 0.064 0.000 0.801 47 E CB -0.776 28.987 29.700 0.105 0.000 0.750 47 E HN 0.488 nan 8.360 nan 0.000 0.452 48 T N 2.407 116.990 114.554 0.049 0.000 2.699 48 T HA -0.134 4.216 4.350 0.000 0.000 0.268 48 T C 1.834 176.552 174.700 0.030 0.000 1.036 48 T CA 0.759 62.883 62.100 0.040 0.000 1.147 48 T CB -0.150 68.743 68.868 0.042 0.000 0.862 48 T HN 0.058 nan 8.240 nan 0.000 0.446 49 L N 0.782 122.020 121.223 0.026 0.000 2.079 49 L HA -0.094 4.246 4.340 0.000 0.000 0.210 49 L C 2.959 179.837 176.870 0.013 0.000 1.081 49 L CA 1.800 56.651 54.840 0.018 0.000 0.752 49 L CB -1.516 40.552 42.059 0.016 0.000 0.896 49 L HN 0.287 nan 8.230 nan 0.000 0.433 50 A N -0.793 122.034 122.820 0.011 0.000 1.877 50 A HA -0.244 4.076 4.320 0.000 0.000 0.216 50 A C 2.262 179.857 177.584 0.020 0.000 1.186 50 A CA 1.572 53.615 52.037 0.011 0.000 0.620 50 A CB -0.520 18.487 19.000 0.012 0.000 0.822 50 A HN 0.453 nan 8.150 nan 0.000 0.443 51 Q N 0.210 120.025 119.800 0.025 0.000 2.046 51 Q HA -0.187 4.153 4.340 0.000 0.000 0.200 51 Q C 2.233 178.245 176.000 0.019 0.000 0.975 51 Q CA 1.687 57.505 55.803 0.024 0.000 0.836 51 Q CB -0.290 28.464 28.738 0.027 0.000 0.896 51 Q HN 0.718 nan 8.270 nan 0.000 0.428 52 R N 0.460 120.971 120.500 0.019 0.000 2.127 52 R HA -0.126 4.214 4.340 0.000 0.000 0.228 52 R C 2.520 178.828 176.300 0.013 0.000 1.125 52 R CA 2.121 58.230 56.100 0.016 0.000 0.904 52 R CB -0.694 29.615 30.300 0.016 0.000 0.831 52 R HN 0.418 nan 8.270 nan 0.000 0.431 53 S N -0.471 115.236 115.700 0.012 0.000 2.547 53 S HA 0.014 4.484 4.470 0.000 0.000 0.235 53 S C 1.626 176.233 174.600 0.011 0.000 0.980 53 S CA 0.773 58.979 58.200 0.010 0.000 0.941 53 S CB 0.039 63.244 63.200 0.007 0.000 0.763 53 S HN 0.696 nan 8.310 nan 0.000 0.532 54 G N 2.106 110.914 108.800 0.013 0.000 2.435 54 G HA2 -0.390 3.570 3.960 0.000 0.000 0.245 54 G HA3 -0.390 3.570 3.960 0.000 0.000 0.245 54 G C 0.143 175.053 174.900 0.016 0.000 1.073 54 G CA 0.548 45.657 45.100 0.015 0.000 0.638 54 G HN 0.933 nan 8.290 nan 0.000 0.521 55 K N 1.406 121.814 120.400 0.014 0.000 2.237 55 K HA 0.549 4.869 4.320 0.000 0.000 0.270 55 K C 0.810 177.419 176.600 0.014 0.000 1.015 55 K CA 0.265 56.560 56.287 0.015 0.000 0.949 55 K CB 1.189 33.696 32.500 0.012 0.000 0.976 55 K HN 0.901 nan 8.250 nan 0.000 0.472 56 S N 1.423 117.135 115.700 0.019 0.000 2.561 56 S HA -0.086 4.384 4.470 0.000 0.000 0.294 56 S C 0.750 175.337 174.600 -0.021 0.000 1.294 56 S CA 0.312 58.522 58.200 0.017 0.000 1.055 56 S CB 0.458 63.681 63.200 0.039 0.000 0.819 56 S HN 0.717 nan 8.310 nan 0.000 0.503 57 E N 4.262 124.423 120.200 -0.065 0.000 2.086 57 E HA -0.243 4.107 4.350 0.000 0.000 0.200 57 E C 1.757 178.291 176.600 -0.110 0.000 1.012 57 E CA 1.911 58.245 56.400 -0.110 0.000 0.812 57 E CB -0.933 28.638 29.700 -0.215 0.000 0.743 57 E HN 0.725 nan 8.360 nan 0.000 0.453 58 L N 0.617 121.724 121.223 -0.194 0.000 2.137 58 L HA -0.248 4.092 4.340 0.000 0.000 0.213 58 L C 2.387 179.271 176.870 0.023 0.000 1.085 58 L CA 1.966 56.723 54.840 -0.139 0.000 0.760 58 L CB -0.673 41.308 42.059 -0.131 0.000 0.893 58 L HN 0.222 nan 8.230 nan 0.000 0.434 59 E N 0.328 120.536 120.200 0.013 0.000 2.016 59 E HA -0.128 4.222 4.350 0.000 0.000 0.190 59 E C 2.368 178.988 176.600 0.033 0.000 0.985 59 E CA 0.989 57.405 56.400 0.027 0.000 0.802 59 E CB -0.285 29.424 29.700 0.015 0.000 0.762 59 E HN 0.446 nan 8.360 nan 0.000 0.448 60 A N 0.955 123.789 122.820 0.023 0.000 2.024 60 A HA -0.201 4.119 4.320 0.000 0.000 0.220 60 A C 1.935 179.525 177.584 0.010 0.000 1.164 60 A CA 1.064 53.108 52.037 0.010 0.000 0.643 60 A CB -0.715 18.290 19.000 0.007 0.000 0.806 60 A HN 0.302 nan 8.150 nan 0.000 0.451 61 F N 0.536 120.409 119.950 -0.128 0.000 2.060 61 F HA -0.117 4.410 4.527 0.000 0.000 0.295 61 F C 2.324 178.047 175.800 -0.128 0.000 1.120 61 F CA 2.091 59.985 58.000 -0.176 0.000 1.205 61 F CB -0.156 38.699 39.000 -0.242 0.000 0.986 61 F HN 0.204 nan 8.300 nan 0.000 0.470 62 E N 0.352 120.566 120.200 0.024 0.000 2.118 62 E HA -0.153 4.197 4.350 0.000 0.000 0.195 62 E C 2.396 178.934 176.600 -0.103 0.000 0.992 62 E CA 1.260 57.628 56.400 -0.053 0.000 0.804 62 E CB -0.522 29.201 29.700 0.039 0.000 0.741 62 E HN 0.338 nan 8.360 nan 0.000 0.458 63 V N 1.363 121.235 119.914 -0.070 0.000 2.233 63 V HA -0.319 3.801 4.120 0.000 0.000 0.247 63 V C 2.552 178.593 176.094 -0.088 0.000 1.050 63 V CA 2.082 64.347 62.300 -0.059 0.000 1.010 63 V CB -1.121 30.681 31.823 -0.034 0.000 0.637 63 V HN 0.304 nan 8.190 nan 0.000 0.444 64 A N -0.128 122.615 122.820 -0.129 0.000 1.873 64 A HA -0.234 4.086 4.320 0.000 0.000 0.218 64 A C 2.138 179.633 177.584 -0.149 0.000 1.193 64 A CA 2.323 54.281 52.037 -0.132 0.000 0.629 64 A CB -0.769 18.128 19.000 -0.170 0.000 0.826 64 A HN 0.421 nan 8.150 nan 0.000 0.447 65 L N -0.322 120.745 121.223 -0.261 0.000 2.013 65 L HA -0.205 4.135 4.340 0.000 0.000 0.212 65 L C 2.284 179.088 176.870 -0.110 0.000 1.073 65 L CA 2.232 56.937 54.840 -0.224 0.000 0.753 65 L CB -0.966 40.893 42.059 -0.334 0.000 0.890 65 L HN 0.480 nan 8.230 nan 0.000 0.432 66 E N -0.719 119.426 120.200 -0.092 0.000 2.393 66 E HA -0.212 4.138 4.350 0.000 0.000 0.201 66 E C 1.556 178.149 176.600 -0.011 0.000 1.025 66 E CA 0.767 57.143 56.400 -0.041 0.000 0.856 66 E CB -0.043 29.637 29.700 -0.033 0.000 0.771 66 E HN 0.507 nan 8.360 nan 0.000 0.526 67 N N -1.164 117.530 118.700 -0.010 0.000 2.606 67 N HA -0.016 4.724 4.740 0.000 0.000 0.208 67 N C 1.714 177.259 175.510 0.058 0.000 1.046 67 N CA 0.527 53.592 53.050 0.024 0.000 0.891 67 N CB 0.302 38.796 38.487 0.012 0.000 1.344 67 N HN -0.017 nan 8.380 nan 0.000 0.437 68 V N 2.203 122.146 119.914 0.048 0.000 2.515 68 V HA -0.082 4.038 4.120 0.000 0.000 0.250 68 V C 0.882 177.058 176.094 0.136 0.000 1.058 68 V CA 0.827 63.200 62.300 0.122 0.000 1.064 68 V CB -0.500 31.389 31.823 0.110 0.000 0.675 68 V HN 0.207 nan 8.190 nan 0.000 0.461 69 R N 1.693 122.213 120.500 0.034 0.000 2.485 69 R HA 0.013 4.353 4.340 0.000 0.000 0.304 69 R C -1.709 174.661 176.300 0.118 0.000 0.934 69 R CA -0.539 55.562 56.100 0.002 0.000 1.102 69 R CB -0.031 30.258 30.300 -0.017 0.000 0.906 69 R HN 0.395 nan 8.270 nan 0.000 0.407 70 P HA 0.044 nan 4.420 nan 0.000 0.338 70 P C 0.383 177.855 177.300 0.287 0.000 1.417 70 P CA 0.377 63.689 63.100 0.353 0.000 0.868 70 P CB 0.565 32.457 31.700 0.321 0.000 2.131 71 T N -3.894 110.826 114.554 0.278 0.000 3.470 71 T HA 0.092 4.442 4.350 0.000 0.000 0.279 71 T C -0.854 173.887 174.700 0.069 0.000 0.871 71 T CA 0.479 62.631 62.100 0.086 0.000 0.841 71 T CB -0.839 68.008 68.868 -0.036 0.000 1.175 71 T HN 0.337 nan 8.240 nan 0.000 0.765 72 V N 1.560 121.556 119.914 0.135 0.000 2.851 72 V HA 0.946 5.066 4.120 0.000 0.000 0.307 72 V C -1.235 174.970 176.094 0.185 0.000 1.129 72 V CA -0.602 61.765 62.300 0.112 0.000 0.932 72 V CB 1.700 33.548 31.823 0.041 0.000 1.024 72 V HN 0.666 nan 8.190 nan 0.000 0.426 73 E N 3.124 123.406 120.200 0.136 0.000 2.433 73 E HA 0.825 5.175 4.350 0.000 0.000 0.273 73 E C -1.151 175.512 176.600 0.106 0.000 0.950 73 E CA -1.114 55.369 56.400 0.138 0.000 0.796 73 E CB 2.631 32.417 29.700 0.144 0.000 1.330 73 E HN 1.349 nan 8.360 nan 0.000 0.455 74 V N -0.921 119.055 119.914 0.104 0.000 2.612 74 V HA 0.681 4.801 4.120 0.000 0.000 0.301 74 V C -0.448 175.701 176.094 0.091 0.000 1.046 74 V CA -0.805 61.556 62.300 0.102 0.000 0.946 74 V CB 1.463 33.354 31.823 0.114 0.000 1.003 74 V HN 0.603 nan 8.190 nan 0.000 0.459 75 K N 2.961 123.412 120.400 0.086 0.000 2.426 75 K HA 0.450 4.770 4.320 0.000 0.000 0.254 75 K C 0.030 176.671 176.600 0.068 0.000 0.936 75 K CA -0.073 56.256 56.287 0.069 0.000 0.801 75 K CB 2.020 34.554 32.500 0.056 0.000 1.139 75 K HN 1.190 nan 8.250 nan 0.000 0.424 76 S N 3.143 118.879 115.700 0.060 0.000 2.559 76 S HA 0.160 4.630 4.470 0.000 0.000 0.282 76 S C 0.037 174.663 174.600 0.043 0.000 1.336 76 S CA -0.061 58.171 58.200 0.053 0.000 1.037 76 S CB 0.836 64.057 63.200 0.035 0.000 0.853 76 S HN 0.544 nan 8.310 nan 0.000 0.523 77 R N 0.909 121.434 120.500 0.041 0.000 2.810 77 R HA 0.289 4.629 4.340 0.000 0.000 0.280 77 R C -0.998 175.291 176.300 -0.017 0.000 1.517 77 R CA -0.245 55.874 56.100 0.032 0.000 1.063 77 R CB 0.654 30.993 30.300 0.066 0.000 1.275 77 R HN 0.621 nan 8.270 nan 0.000 0.464 78 R N 3.358 123.835 120.500 -0.038 0.000 3.268 78 R HA 0.229 4.569 4.340 0.000 0.000 0.217 78 R C -0.891 175.363 176.300 -0.076 0.000 1.568 78 R CA -0.031 56.022 56.100 -0.079 0.000 1.322 78 R CB 0.011 30.278 30.300 -0.055 0.000 1.280 78 R HN 0.255 nan 8.270 nan 0.000 0.667 79 V N 0.804 120.656 119.914 -0.103 0.000 2.350 79 V HA 0.418 4.538 4.120 0.000 0.000 0.285 79 V C 0.831 176.862 176.094 -0.106 0.000 1.014 79 V CA -0.534 61.727 62.300 -0.064 0.000 0.831 79 V CB 1.532 33.359 31.823 0.007 0.000 1.000 79 V HN 0.817 nan 8.190 nan 0.000 0.433 80 G N 3.677 112.430 108.800 -0.079 0.000 2.414 80 G HA2 0.179 4.139 3.960 0.000 0.000 0.256 80 G HA3 0.179 4.139 3.960 0.000 0.000 0.256 80 G C 0.994 175.832 174.900 -0.103 0.000 1.128 80 G CA 0.063 45.116 45.100 -0.078 0.000 0.944 80 G HN 2.087 nan 8.290 nan 0.000 0.500 81 G N -1.371 107.376 108.800 -0.088 0.000 2.230 81 G HA2 0.056 4.016 3.960 0.000 0.000 0.270 81 G HA3 0.056 4.016 3.960 0.000 0.000 0.270 81 G C 0.736 175.564 174.900 -0.121 0.000 0.987 81 G CA 1.781 46.830 45.100 -0.086 0.000 0.664 81 G HN 2.545 nan 8.290 nan 0.000 0.539 82 S N -0.601 114.984 115.700 -0.192 0.000 2.571 82 S HA 0.737 5.207 4.470 0.000 0.000 0.284 82 S C -0.018 174.333 174.600 -0.415 0.000 1.128 82 S CA 0.441 58.474 58.200 -0.278 0.000 0.970 82 S CB 2.240 65.246 63.200 -0.323 0.000 1.039 82 S HN 1.356 nan 8.310 nan 0.000 0.485 83 T N 0.631 114.994 114.554 -0.317 0.000 2.715 83 T HA 0.570 4.920 4.350 0.000 0.000 0.320 83 T C -0.460 173.981 174.700 -0.432 0.000 1.046 83 T CA -0.149 61.789 62.100 -0.270 0.000 0.983 83 T CB -0.022 68.780 68.868 -0.110 0.000 1.183 83 T HN 0.769 nan 8.240 nan 0.000 0.522 84 Y N -1.830 118.395 120.300 -0.126 0.000 2.677 84 Y HA 0.332 4.882 4.550 0.000 0.000 0.334 84 Y C -0.219 175.635 175.900 -0.077 0.000 1.196 84 Y CA -1.349 56.617 58.100 -0.225 0.000 1.059 84 Y CB 2.231 40.409 38.460 -0.470 0.000 1.315 84 Y HN 0.430 nan 8.280 nan 0.000 0.455 85 Q N 1.731 121.680 119.800 0.247 0.000 2.233 85 Q HA 0.225 4.565 4.340 0.000 0.000 0.340 85 Q C -0.886 175.290 176.000 0.293 0.000 0.899 85 Q CA -0.272 55.680 55.803 0.248 0.000 1.139 85 Q CB 1.043 29.938 28.738 0.262 0.000 1.273 85 Q HN 0.395 nan 8.270 nan 0.000 0.431 86 V N 4.111 124.141 119.914 0.192 0.000 2.584 86 V HA -0.019 4.101 4.120 0.000 0.000 0.303 86 V C -1.565 174.617 176.094 0.146 0.000 1.035 86 V CA -0.136 62.277 62.300 0.189 0.000 1.172 86 V CB -0.236 31.611 31.823 0.041 0.000 0.896 86 V HN 0.260 nan 8.190 nan 0.000 0.486 87 P HA 0.490 nan 4.420 nan 0.000 0.277 87 P C -0.725 176.616 177.300 0.070 0.000 1.271 87 P CA -0.253 62.903 63.100 0.093 0.000 0.795 87 P CB 1.906 33.648 31.700 0.070 0.000 1.101 88 V N -0.653 119.298 119.914 0.061 0.000 2.827 88 V HA 0.093 4.213 4.120 0.000 0.000 0.250 88 V C -1.207 174.915 176.094 0.047 0.000 1.755 88 V CA -0.708 61.620 62.300 0.047 0.000 0.888 88 V CB 1.418 33.268 31.823 0.045 0.000 1.303 88 V HN 0.606 nan 8.190 nan 0.000 0.470 89 E N 4.735 124.954 120.200 0.033 0.000 2.447 89 E HA 0.431 4.781 4.350 0.000 0.000 0.259 89 E C 0.051 176.672 176.600 0.035 0.000 1.196 89 E CA 0.208 56.626 56.400 0.030 0.000 0.995 89 E CB 0.514 30.221 29.700 0.013 0.000 0.974 89 E HN 1.411 nan 8.360 nan 0.000 0.465 90 V N -1.442 118.493 119.914 0.035 0.000 2.448 90 V HA 0.551 4.671 4.120 0.000 0.000 0.295 90 V C 0.191 176.292 176.094 0.011 0.000 1.025 90 V CA -1.307 61.009 62.300 0.027 0.000 0.859 90 V CB 1.318 33.160 31.823 0.032 0.000 0.988 90 V HN 0.511 nan 8.190 nan 0.000 0.431 91 R N 5.585 126.089 120.500 0.007 0.000 2.924 91 R HA 0.194 4.534 4.340 0.000 0.000 0.272 91 R C -1.128 175.169 176.300 -0.005 0.000 1.012 91 R CA 0.141 56.242 56.100 0.001 0.000 1.171 91 R CB 0.131 30.432 30.300 0.002 0.000 1.086 91 R HN 0.662 nan 8.270 nan 0.000 0.489 92 P HA -0.205 nan 4.420 nan 0.000 0.205 92 P C 1.126 178.417 177.300 -0.015 0.000 1.193 92 P CA 2.169 65.264 63.100 -0.008 0.000 0.929 92 P CB -0.379 31.320 31.700 -0.002 0.000 0.772 93 V N -0.785 119.123 119.914 -0.009 0.000 2.311 93 V HA -0.288 3.832 4.120 0.000 0.000 0.256 93 V C 2.802 178.880 176.094 -0.027 0.000 1.077 93 V CA 2.508 64.802 62.300 -0.011 0.000 1.067 93 V CB -1.872 29.949 31.823 -0.004 0.000 0.659 93 V HN 0.035 nan 8.190 nan 0.000 0.451 94 R N 0.697 121.179 120.500 -0.030 0.000 2.066 94 R HA -0.128 4.212 4.340 0.000 0.000 0.232 94 R C 2.571 178.820 176.300 -0.086 0.000 1.131 94 R CA 2.132 58.205 56.100 -0.046 0.000 0.955 94 R CB -0.634 29.650 30.300 -0.026 0.000 0.851 94 R HN 0.668 nan 8.270 nan 0.000 0.432 95 R N 0.405 120.862 120.500 -0.073 0.000 2.094 95 R HA -0.171 4.169 4.340 0.000 0.000 0.239 95 R C 1.901 178.105 176.300 -0.161 0.000 1.137 95 R CA 2.325 58.362 56.100 -0.105 0.000 0.943 95 R CB -0.285 29.984 30.300 -0.051 0.000 0.850 95 R HN 0.244 nan 8.270 nan 0.000 0.433 96 N N 0.464 119.101 118.700 -0.104 0.000 2.036 96 N HA -0.199 4.541 4.740 0.000 0.000 0.195 96 N C 1.633 177.065 175.510 -0.129 0.000 1.037 96 N CA 1.811 54.803 53.050 -0.096 0.000 0.855 96 N CB -0.601 37.869 38.487 -0.028 0.000 1.033 96 N HN 0.374 nan 8.380 nan 0.000 0.423 97 A N 1.329 124.079 122.820 -0.116 0.000 1.849 97 A HA -0.170 4.150 4.320 0.000 0.000 0.217 97 A C 2.286 179.711 177.584 -0.265 0.000 1.202 97 A CA 1.506 53.467 52.037 -0.127 0.000 0.629 97 A CB -1.148 17.795 19.000 -0.095 0.000 0.834 97 A HN 0.257 nan 8.150 nan 0.000 0.447 98 L N -0.893 120.090 121.223 -0.400 0.000 1.997 98 L HA -0.317 4.023 4.340 0.000 0.000 0.216 98 L C 3.151 179.271 176.870 -1.251 0.000 1.074 98 L CA 1.546 55.897 54.840 -0.815 0.000 0.763 98 L CB -0.823 40.712 42.059 -0.873 0.000 0.890 98 L HN 0.501 nan 8.230 nan 0.000 0.434 99 A N -0.215 122.065 122.820 -0.900 0.000 1.892 99 A HA -0.280 4.040 4.320 0.000 0.000 0.218 99 A C 2.304 179.745 177.584 -0.238 0.000 1.188 99 A CA 2.292 54.000 52.037 -0.549 0.000 0.631 99 A CB -0.584 18.248 19.000 -0.281 0.000 0.822 99 A HN 0.385 nan 8.150 nan 0.000 0.447 100 M N -1.619 117.888 119.600 -0.155 0.000 2.080 100 M HA -0.182 4.298 4.480 0.000 0.000 0.260 100 M C 2.474 178.755 176.300 -0.031 0.000 1.068 100 M CA 2.076 57.404 55.300 0.047 0.000 1.109 100 M CB -0.416 32.279 32.600 0.158 0.000 1.342 100 M HN 0.494 nan 8.290 nan 0.000 0.405 101 R N -0.009 120.415 120.500 -0.127 0.000 2.083 101 R HA -0.202 4.138 4.340 0.000 0.000 0.237 101 R C 2.038 178.398 176.300 0.101 0.000 1.137 101 R CA 2.012 58.074 56.100 -0.065 0.000 0.951 101 R CB -0.179 30.075 30.300 -0.076 0.000 0.851 101 R HN 0.412 nan 8.270 nan 0.000 0.434 102 W N 0.842 122.128 121.300 -0.023 0.000 2.335 102 W HA -0.137 4.523 4.660 0.000 0.000 0.311 102 W C 2.092 178.602 176.519 -0.017 0.000 1.213 102 W CA 0.520 57.851 57.345 -0.023 0.000 1.274 102 W CB -1.082 28.364 29.460 -0.024 0.000 1.148 102 W HN 0.137 nan 8.180 nan 0.000 0.498 103 I N -0.057 120.654 120.570 0.236 0.000 2.151 103 I HA -0.345 3.825 4.170 0.000 0.000 0.243 103 I C 2.174 178.355 176.117 0.107 0.000 1.080 103 I CA 1.666 63.064 61.300 0.162 0.000 1.339 103 I CB -1.154 36.961 38.000 0.192 0.000 1.039 103 I HN -0.235 nan 8.210 nan 0.000 0.409 104 V N 0.582 120.519 119.914 0.038 0.000 2.244 104 V HA -0.250 3.870 4.120 0.000 0.000 0.244 104 V C 2.340 178.434 176.094 0.000 0.000 1.042 104 V CA 1.950 64.226 62.300 -0.040 0.000 1.006 104 V CB -0.916 30.799 31.823 -0.179 0.000 0.641 104 V HN 0.408 nan 8.190 nan 0.000 0.446 105 E N 0.798 121.013 120.200 0.025 0.000 2.086 105 E HA -0.273 4.077 4.350 0.000 0.000 0.200 105 E C 2.267 178.883 176.600 0.026 0.000 1.012 105 E CA 1.617 58.035 56.400 0.031 0.000 0.812 105 E CB -0.394 29.345 29.700 0.065 0.000 0.743 105 E HN 0.611 nan 8.360 nan 0.000 0.453 106 A N 1.174 124.019 122.820 0.042 0.000 1.929 106 A HA 0.037 4.357 4.320 0.000 0.000 0.216 106 A C 2.354 179.951 177.584 0.023 0.000 1.176 106 A CA 1.331 53.382 52.037 0.023 0.000 0.628 106 A CB -0.440 18.576 19.000 0.028 0.000 0.816 106 A HN 0.282 nan 8.150 nan 0.000 0.444 107 A N 0.384 123.225 122.820 0.035 0.000 1.902 107 A HA -0.157 4.163 4.320 0.000 0.000 0.217 107 A C 2.135 179.731 177.584 0.020 0.000 1.181 107 A CA 1.475 53.532 52.037 0.034 0.000 0.623 107 A CB -0.464 18.567 19.000 0.052 0.000 0.818 107 A HN 0.533 nan 8.150 nan 0.000 0.443 108 R N -0.906 119.601 120.500 0.012 0.000 2.293 108 R HA -0.010 4.330 4.340 0.000 0.000 0.219 108 R C 1.364 177.666 176.300 0.003 0.000 1.091 108 R CA 1.010 57.113 56.100 0.004 0.000 1.004 108 R CB -0.014 30.282 30.300 -0.005 0.000 0.865 108 R HN 0.143 nan 8.270 nan 0.000 0.469 109 K N 0.441 120.844 120.400 0.004 0.000 2.358 109 K HA 0.128 4.448 4.320 0.000 0.000 0.200 109 K C 1.016 177.617 176.600 0.001 0.000 1.030 109 K CA 0.145 56.432 56.287 0.000 0.000 1.097 109 K CB 0.484 32.981 32.500 -0.005 0.000 0.862 109 K HN 0.052 nan 8.250 nan 0.000 0.534 110 R N 0.007 120.510 120.500 0.006 0.000 2.357 110 R HA -0.022 4.318 4.340 0.000 0.000 0.202 110 R C 0.901 177.204 176.300 0.006 0.000 1.047 110 R CA 0.639 56.743 56.100 0.007 0.000 1.034 110 R CB -0.282 30.025 30.300 0.013 0.000 0.875 110 R HN 0.217 nan 8.270 nan 0.000 0.473 111 G N 1.860 110.663 108.800 0.005 0.000 2.402 111 G HA2 -0.346 3.614 3.960 0.000 0.000 0.300 111 G HA3 -0.346 3.614 3.960 0.000 0.000 0.300 111 G C -0.312 174.591 174.900 0.006 0.000 0.987 111 G CA 1.009 46.111 45.100 0.004 0.000 0.881 111 G HN 0.377 nan 8.290 nan 0.000 0.512 112 D N -0.781 119.624 120.400 0.009 0.000 2.158 112 D HA 0.339 4.979 4.640 0.000 0.000 0.275 112 D C 1.956 178.262 176.300 0.011 0.000 1.170 112 D CA 0.032 54.039 54.000 0.011 0.000 1.007 112 D CB 0.241 41.049 40.800 0.014 0.000 1.144 112 D HN -0.012 nan 8.370 nan 0.000 0.509 113 K N -0.480 119.928 120.400 0.013 0.000 2.056 113 K HA 0.223 4.543 4.320 0.000 0.000 0.205 113 K C 0.304 176.912 176.600 0.014 0.000 1.035 113 K CA 0.670 56.965 56.287 0.013 0.000 0.955 113 K CB -0.093 32.415 32.500 0.014 0.000 0.769 113 K HN 0.193 nan 8.250 nan 0.000 0.447 114 S N 0.338 116.048 115.700 0.017 0.000 2.600 114 S HA 0.181 4.651 4.470 0.000 0.000 0.300 114 S C 0.689 175.302 174.600 0.021 0.000 1.087 114 S CA -0.605 57.606 58.200 0.019 0.000 0.965 114 S CB 1.943 65.156 63.200 0.022 0.000 1.089 114 S HN 0.088 nan 8.310 nan 0.000 0.496 115 M N 2.748 122.360 119.600 0.020 0.000 2.089 115 M HA -0.138 4.342 4.480 0.000 0.000 0.257 115 M C 1.897 178.217 176.300 0.033 0.000 1.071 115 M CA 2.383 57.696 55.300 0.022 0.000 1.096 115 M CB -1.375 31.235 32.600 0.016 0.000 1.330 115 M HN 0.880 nan 8.290 nan 0.000 0.403 116 A N 0.007 122.849 122.820 0.037 0.000 1.873 116 A HA -0.197 4.123 4.320 0.000 0.000 0.218 116 A C 2.281 179.894 177.584 0.047 0.000 1.193 116 A CA 2.189 54.255 52.037 0.048 0.000 0.629 116 A CB -1.262 17.767 19.000 0.049 0.000 0.826 116 A HN 0.603 nan 8.150 nan 0.000 0.447 117 L N -1.116 120.130 121.223 0.038 0.000 2.012 117 L HA -0.270 4.070 4.340 0.000 0.000 0.210 117 L C 2.948 179.839 176.870 0.035 0.000 1.073 117 L CA 1.957 56.817 54.840 0.034 0.000 0.748 117 L CB -0.521 41.553 42.059 0.026 0.000 0.891 117 L HN 0.407 nan 8.230 nan 0.000 0.431 118 R N -0.437 120.083 120.500 0.033 0.000 2.094 118 R HA -0.238 4.102 4.340 0.000 0.000 0.239 118 R C 2.164 178.492 176.300 0.045 0.000 1.137 118 R CA 1.650 57.770 56.100 0.032 0.000 0.943 118 R CB -0.823 29.493 30.300 0.026 0.000 0.850 118 R HN 0.178 nan 8.270 nan 0.000 0.433 119 L N 0.868 122.126 121.223 0.059 0.000 1.994 119 L HA -0.127 4.213 4.340 0.000 0.000 0.208 119 L C 2.340 179.260 176.870 0.084 0.000 1.071 119 L CA 2.134 57.029 54.840 0.090 0.000 0.745 119 L CB -0.866 41.265 42.059 0.119 0.000 0.892 119 L HN 0.216 nan 8.230 nan 0.000 0.431 120 A N -0.081 122.781 122.820 0.069 0.000 1.869 120 A HA -0.342 3.978 4.320 0.000 0.000 0.218 120 A C 2.085 179.694 177.584 0.042 0.000 1.203 120 A CA 2.596 54.666 52.037 0.054 0.000 0.638 120 A CB -1.348 17.679 19.000 0.046 0.000 0.831 120 A HN 0.742 nan 8.150 nan 0.000 0.450 121 N N -0.860 117.861 118.700 0.036 0.000 2.069 121 N HA -0.216 4.524 4.740 0.000 0.000 0.191 121 N C 1.889 177.416 175.510 0.027 0.000 1.031 121 N CA 1.418 54.484 53.050 0.027 0.000 0.852 121 N CB -0.208 38.293 38.487 0.024 0.000 1.018 121 N HN 0.628 nan 8.380 nan 0.000 0.423 122 E N 1.563 121.784 120.200 0.036 0.000 2.085 122 E HA -0.103 4.247 4.350 0.000 0.000 0.194 122 E C 1.867 178.488 176.600 0.035 0.000 0.994 122 E CA 0.931 57.354 56.400 0.037 0.000 0.801 122 E CB -0.294 29.436 29.700 0.050 0.000 0.743 122 E HN 0.314 nan 8.360 nan 0.000 0.453 123 L N 0.080 121.328 121.223 0.041 0.000 2.129 123 L HA -0.224 4.116 4.340 0.000 0.000 0.212 123 L C 2.407 179.276 176.870 -0.002 0.000 1.087 123 L CA 1.360 56.211 54.840 0.019 0.000 0.757 123 L CB -0.365 41.710 42.059 0.028 0.000 0.896 123 L HN 0.128 nan 8.230 nan 0.000 0.434 124 S N -0.311 115.395 115.700 0.009 0.000 2.329 124 S HA -0.157 4.313 4.470 0.000 0.000 0.215 124 S C 1.487 176.088 174.600 0.002 0.000 1.031 124 S CA 1.237 59.440 58.200 0.004 0.000 0.985 124 S CB -0.374 62.832 63.200 0.009 0.000 0.917 124 S HN 0.400 nan 8.310 nan 0.000 0.441 125 D N 2.243 122.647 120.400 0.007 0.000 2.170 125 D HA -0.143 4.497 4.640 0.000 0.000 0.193 125 D C 1.975 178.278 176.300 0.005 0.000 1.004 125 D CA 1.472 55.476 54.000 0.006 0.000 0.860 125 D CB -0.435 40.370 40.800 0.009 0.000 0.931 125 D HN 0.415 nan 8.370 nan 0.000 0.448 126 A N 0.638 123.461 122.820 0.005 0.000 1.930 126 A HA 0.040 4.360 4.320 0.000 0.000 0.217 126 A C 2.201 179.780 177.584 -0.009 0.000 1.175 126 A CA 1.714 53.754 52.037 0.004 0.000 0.627 126 A CB -0.751 18.253 19.000 0.006 0.000 0.815 126 A HN 0.239 nan 8.150 nan 0.000 0.443 127 A N -0.023 122.786 122.820 -0.019 0.000 2.259 127 A HA 0.001 4.321 4.320 0.000 0.000 0.212 127 A C 1.108 178.685 177.584 -0.012 0.000 1.178 127 A CA 1.501 53.523 52.037 -0.025 0.000 0.734 127 A CB -0.265 18.720 19.000 -0.026 0.000 0.774 127 A HN 0.644 nan 8.150 nan 0.000 0.481 128 E N -1.081 119.117 120.200 -0.004 0.000 3.313 128 E HA 0.075 4.425 4.350 0.000 0.000 0.164 128 E C -0.850 175.753 176.600 0.005 0.000 0.947 128 E CA -0.527 55.873 56.400 0.001 0.000 1.390 128 E CB -1.826 27.874 29.700 0.000 0.000 1.058 128 E HN 0.292 nan 8.360 nan 0.000 0.436 129 N N 1.843 120.548 118.700 0.008 0.000 2.537 129 N HA -0.188 4.552 4.740 0.000 0.000 0.286 129 N C 0.069 175.582 175.510 0.004 0.000 1.245 129 N CA 1.103 54.159 53.050 0.010 0.000 0.704 129 N CB -0.394 38.101 38.487 0.013 0.000 0.910 129 N HN 0.340 nan 8.380 nan 0.000 0.542 130 K N -0.083 120.318 120.400 0.003 0.000 3.080 130 K HA 0.189 4.509 4.320 0.000 0.000 0.200 130 K C 1.104 177.703 176.600 -0.003 0.000 1.741 130 K CA 0.943 57.230 56.287 -0.000 0.000 1.386 130 K CB 0.067 32.568 32.500 0.001 0.000 2.059 130 K HN 0.368 nan 8.250 nan 0.000 0.612 131 G N 0.642 109.443 108.800 0.002 0.000 2.570 131 G HA2 0.119 4.079 3.960 0.000 0.000 0.276 131 G HA3 0.119 4.079 3.960 0.000 0.000 0.276 131 G C 0.812 175.707 174.900 -0.009 0.000 1.346 131 G CA 0.604 45.705 45.100 0.002 0.000 1.034 131 G HN 0.215 nan 8.290 nan 0.000 0.512 132 T N -0.087 114.459 114.554 -0.013 0.000 2.942 132 T HA 0.078 4.428 4.350 0.000 0.000 0.265 132 T C 2.669 177.340 174.700 -0.048 0.000 1.062 132 T CA 1.304 63.380 62.100 -0.040 0.000 1.139 132 T CB -0.287 68.556 68.868 -0.043 0.000 0.883 132 T HN 0.613 nan 8.240 nan 0.000 0.468 133 A N 2.460 125.289 122.820 0.015 0.000 1.851 133 A HA -0.097 4.223 4.320 0.000 0.000 0.216 133 A C 2.696 180.329 177.584 0.082 0.000 1.195 133 A CA 2.198 54.292 52.037 0.095 0.000 0.622 133 A CB -1.328 17.760 19.000 0.146 0.000 0.831 133 A HN 0.509 nan 8.150 nan 0.000 0.444 134 V N -1.377 118.568 119.914 0.052 0.000 2.490 134 V HA -0.246 3.874 4.120 0.000 0.000 0.250 134 V C 2.287 178.366 176.094 -0.026 0.000 1.061 134 V CA 2.357 64.680 62.300 0.037 0.000 1.064 134 V CB -0.985 30.852 31.823 0.025 0.000 0.670 134 V HN 0.565 nan 8.190 nan 0.000 0.461 135 K N 1.442 121.806 120.400 -0.060 0.000 2.002 135 K HA -0.295 4.025 4.320 0.000 0.000 0.209 135 K C 2.301 178.788 176.600 -0.188 0.000 1.048 135 K CA 2.391 58.618 56.287 -0.101 0.000 0.930 135 K CB -0.314 32.130 32.500 -0.093 0.000 0.714 135 K HN 0.477 nan 8.250 nan 0.000 0.438 136 K N 1.694 121.918 120.400 -0.293 0.000 2.015 136 K HA -0.210 4.110 4.320 0.000 0.000 0.216 136 K C 2.255 178.525 176.600 -0.549 0.000 1.052 136 K CA 1.922 57.880 56.287 -0.548 0.000 0.937 136 K CB -0.556 31.340 32.500 -1.007 0.000 0.719 136 K HN 0.126 nan 8.250 nan 0.000 0.446 137 R N 0.474 120.736 120.500 -0.396 0.000 2.113 137 R HA -0.210 4.130 4.340 0.000 0.000 0.244 137 R C 1.759 177.715 176.300 -0.573 0.000 1.142 137 R CA 2.155 58.096 56.100 -0.263 0.000 0.953 137 R CB -0.478 29.849 30.300 0.044 0.000 0.860 137 R HN 0.329 nan 8.270 nan 0.000 0.438 138 E N 0.810 120.830 120.200 -0.300 0.000 2.077 138 E HA -0.147 4.203 4.350 0.000 0.000 0.193 138 E C 1.789 178.302 176.600 -0.146 0.000 0.989 138 E CA 1.160 57.460 56.400 -0.168 0.000 0.800 138 E CB -0.404 29.267 29.700 -0.049 0.000 0.746 138 E HN 0.435 nan 8.360 nan 0.000 0.452 139 D N 0.348 120.644 120.400 -0.174 0.000 2.133 139 D HA -0.138 4.502 4.640 0.000 0.000 0.195 139 D C 2.108 178.341 176.300 -0.113 0.000 0.997 139 D CA 1.108 55.027 54.000 -0.135 0.000 0.840 139 D CB -0.111 40.586 40.800 -0.172 0.000 0.947 139 D HN 0.057 nan 8.370 nan 0.000 0.452 140 V N 1.531 121.339 119.914 -0.178 0.000 2.295 140 V HA -0.224 3.896 4.120 0.000 0.000 0.246 140 V C 2.261 178.386 176.094 0.052 0.000 1.049 140 V CA 1.579 63.833 62.300 -0.076 0.000 1.024 140 V CB -0.719 31.067 31.823 -0.063 0.000 0.648 140 V HN 0.213 nan 8.190 nan 0.000 0.447 141 H N 0.562 119.647 119.070 0.026 0.000 2.387 141 H HA -0.086 4.470 4.556 0.000 0.000 0.299 141 H C 2.516 177.847 175.328 0.006 0.000 1.099 141 H CA 1.612 57.675 56.048 0.024 0.000 1.315 141 H CB -0.299 29.478 29.762 0.025 0.000 1.380 141 H HN 0.365 nan 8.280 nan 0.000 0.513 142 R N -0.608 119.958 120.500 0.109 0.000 2.115 142 R HA -0.075 4.265 4.340 0.000 0.000 0.226 142 R C 2.279 178.597 176.300 0.030 0.000 1.100 142 R CA 0.992 57.121 56.100 0.048 0.000 0.980 142 R CB -0.104 30.206 30.300 0.016 0.000 0.875 142 R HN 0.152 nan 8.270 nan 0.000 0.445 143 M N 0.824 120.444 119.600 0.032 0.000 2.059 143 M HA -0.035 4.445 4.480 0.000 0.000 0.259 143 M C 0.775 177.099 176.300 0.041 0.000 1.072 143 M CA 1.497 56.815 55.300 0.031 0.000 1.117 143 M CB -0.306 32.313 32.600 0.032 0.000 1.320 143 M HN 0.063 nan 8.290 nan 0.000 0.408 144 A N -0.473 122.386 122.820 0.065 0.000 2.346 144 A HA 0.357 4.677 4.320 0.000 0.000 0.255 144 A C 0.976 178.572 177.584 0.021 0.000 1.113 144 A CA 0.482 52.553 52.037 0.056 0.000 0.798 144 A CB -0.021 19.029 19.000 0.085 0.000 1.073 144 A HN 0.686 nan 8.150 nan 0.000 0.502 145 E N -2.028 118.167 120.200 -0.008 0.000 4.908 145 E HA -0.316 4.034 4.350 0.000 0.000 0.164 145 E C 1.239 177.796 176.600 -0.071 0.000 1.196 145 E CA 3.130 59.508 56.400 -0.037 0.000 2.347 145 E CB -1.853 27.837 29.700 -0.018 0.000 1.786 145 E HN 1.360 nan 8.360 nan 0.000 0.456 146 A N -0.142 122.644 122.820 -0.055 0.000 2.216 146 A HA -0.029 4.291 4.320 0.000 0.000 0.214 146 A C 1.382 178.873 177.584 -0.155 0.000 1.160 146 A CA 1.415 53.406 52.037 -0.077 0.000 0.725 146 A CB -0.206 18.771 19.000 -0.039 0.000 0.784 146 A HN 0.395 nan 8.150 nan 0.000 0.472 147 N N -1.404 117.186 118.700 -0.183 0.000 2.194 147 N HA 0.035 4.775 4.740 0.000 0.000 0.231 147 N C 0.931 176.203 175.510 -0.397 0.000 1.247 147 N CA 0.066 52.878 53.050 -0.397 0.000 0.884 147 N CB 0.578 38.996 38.487 -0.115 0.000 1.146 147 N HN 0.421 nan 8.380 nan 0.000 0.516 148 K N 1.992 122.258 120.400 -0.224 0.000 2.286 148 K HA -0.046 4.274 4.320 0.000 0.000 0.203 148 K C 1.810 178.303 176.600 -0.179 0.000 1.045 148 K CA 1.280 57.482 56.287 -0.142 0.000 0.935 148 K CB -0.036 32.406 32.500 -0.097 0.000 0.737 148 K HN 0.154 nan 8.250 nan 0.000 0.460 149 A N -0.087 122.535 122.820 -0.331 0.000 2.024 149 A HA -0.131 4.189 4.320 0.000 0.000 0.220 149 A C 1.836 179.334 177.584 -0.144 0.000 1.164 149 A CA 1.400 53.266 52.037 -0.286 0.000 0.643 149 A CB -0.771 17.984 19.000 -0.410 0.000 0.806 149 A HN 0.460 nan 8.150 nan 0.000 0.451 150 F N -0.335 119.538 119.950 -0.128 0.000 2.569 150 F HA 0.270 4.797 4.527 0.000 0.000 0.295 150 F C 1.836 177.569 175.800 -0.111 0.000 1.115 150 F CA -0.281 57.610 58.000 -0.182 0.000 1.450 150 F CB -0.049 38.804 39.000 -0.245 0.000 1.107 150 F HN 0.246 nan 8.300 nan 0.000 0.563 151 A N 0.000 122.861 122.820 0.068 0.000 2.254 151 A HA 0.000 4.320 4.320 0.000 0.000 0.244 151 A CA 0.000 52.057 52.037 0.034 0.000 0.836 151 A CB 0.000 19.003 19.000 0.006 0.000 0.831 151 A HN 0.000 nan 8.150 nan 0.000 0.486