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 2it0_1_C DATA FIRST_RESID 3 DATA SEQUENCE ELVDTTEMYL RTIYDLEEEG VTPLRARIAE RLDQSGPTVS QTVSRMERDG DATA SEQUENCE LLRVAGDRHL ELTEKGRALA IAVMRKHRLA ERLLVDVIGL PWEEVHAEAC DATA SEQUENCE RWEHVMSEDV ERRLVKVLNN PTTSPFGNPI PGLVELG 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.612 176.600 0.021 0.000 1.382 3 E CA 0.000 56.412 56.400 0.021 0.000 0.976 3 E CB 0.000 29.714 29.700 0.023 0.000 0.812 4 L N 1.265 122.488 121.223 -0.001 0.000 2.376 4 L HA 0.053 4.395 4.340 0.004 0.000 0.219 4 L C 1.261 178.046 176.870 -0.142 0.000 1.133 4 L CA 1.111 55.932 54.840 -0.031 0.000 0.816 4 L CB -0.094 41.954 42.059 -0.019 0.000 0.933 4 L HN 0.260 nan 8.230 nan 0.000 0.449 5 V N -2.149 117.706 119.914 -0.098 0.000 0.481 5 V HA -0.403 3.719 4.120 0.004 0.000 0.092 5 V C 0.269 176.245 176.094 -0.196 0.000 2.400 5 V CA 2.200 64.431 62.300 -0.115 0.000 3.646 5 V CB -0.732 31.069 31.823 -0.036 0.000 0.927 5 V HN 0.627 nan 8.190 nan 0.000 0.973 6 D N -1.183 118.985 120.400 -0.388 0.000 2.386 6 D HA 0.459 5.101 4.640 0.004 0.000 0.247 6 D C 0.790 176.965 176.300 -0.208 0.000 1.336 6 D CA 0.535 54.378 54.000 -0.261 0.000 0.976 6 D CB 1.819 42.495 40.800 -0.207 0.000 1.257 6 D HN 0.235 nan 8.370 nan 0.000 0.570 7 T N 1.504 115.985 114.554 -0.122 0.000 2.597 7 T HA -0.185 4.167 4.350 0.004 0.000 0.267 7 T C 1.694 176.354 174.700 -0.066 0.000 1.053 7 T CA 2.240 64.292 62.100 -0.081 0.000 1.165 7 T CB -0.235 68.540 68.868 -0.154 0.000 0.863 7 T HN 0.460 nan 8.240 nan 0.000 0.427 8 T N 2.166 116.650 114.554 -0.115 0.000 2.607 8 T HA -0.164 4.188 4.350 0.004 0.000 0.267 8 T C 1.963 176.694 174.700 0.052 0.000 1.049 8 T CA 1.672 63.726 62.100 -0.077 0.000 1.162 8 T CB -0.466 68.365 68.868 -0.061 0.000 0.863 8 T HN 0.568 nan 8.240 nan 0.000 0.424 9 E N 0.341 120.573 120.200 0.053 0.000 2.118 9 E HA -0.103 4.249 4.350 0.004 0.000 0.195 9 E C 2.269 178.977 176.600 0.180 0.000 0.992 9 E CA 0.876 57.350 56.400 0.125 0.000 0.804 9 E CB -0.166 29.655 29.700 0.201 0.000 0.741 9 E HN 0.294 nan 8.360 nan 0.000 0.458 10 M N -0.297 119.402 119.600 0.165 0.000 2.159 10 M HA -0.134 4.349 4.480 0.004 0.000 0.263 10 M C 1.851 178.277 176.300 0.209 0.000 1.063 10 M CA 1.469 56.886 55.300 0.196 0.000 1.110 10 M CB -0.775 31.910 32.600 0.141 0.000 1.374 10 M HN 0.141 nan 8.290 nan 0.000 0.411 11 Y N 0.456 120.770 120.300 0.024 0.000 2.133 11 Y HA -0.152 4.397 4.550 -0.001 0.000 0.287 11 Y C 2.358 178.281 175.900 0.039 0.000 1.134 11 Y CA 1.332 59.446 58.100 0.025 0.000 1.133 11 Y CB -1.010 37.459 38.460 0.015 0.000 0.987 11 Y HN 0.118 nan 8.280 nan 0.000 0.502 12 L N -0.665 120.685 121.223 0.212 0.000 2.012 12 L HA -0.266 4.077 4.340 0.004 0.000 0.210 12 L C 2.706 179.652 176.870 0.127 0.000 1.073 12 L CA 1.579 56.505 54.840 0.144 0.000 0.748 12 L CB -0.521 41.603 42.059 0.110 0.000 0.891 12 L HN 0.083 nan 8.230 nan 0.000 0.431 13 R N -0.343 120.219 120.500 0.103 0.000 2.115 13 R HA -0.097 4.246 4.340 0.004 0.000 0.226 13 R C 2.147 178.492 176.300 0.075 0.000 1.100 13 R CA 1.637 57.777 56.100 0.066 0.000 0.980 13 R CB -0.377 29.926 30.300 0.005 0.000 0.875 13 R HN 0.339 nan 8.270 nan 0.000 0.445 14 T N 1.342 115.924 114.554 0.046 0.000 2.777 14 T HA -0.066 4.286 4.350 0.004 0.000 0.266 14 T C 1.947 176.647 174.700 0.000 0.000 1.040 14 T CA 1.248 63.344 62.100 -0.007 0.000 1.141 14 T CB -0.095 68.721 68.868 -0.087 0.000 0.868 14 T HN 0.173 nan 8.240 nan 0.000 0.444 15 I N -0.170 120.413 120.570 0.020 0.000 2.163 15 I HA -0.217 3.955 4.170 0.004 0.000 0.243 15 I C 2.209 178.350 176.117 0.040 0.000 1.085 15 I CA 1.556 62.868 61.300 0.020 0.000 1.347 15 I CB -0.383 37.644 38.000 0.045 0.000 1.044 15 I HN 0.209 nan 8.210 nan 0.000 0.408 16 Y N 1.915 122.203 120.300 -0.020 0.000 2.081 16 Y HA -0.381 4.171 4.550 0.002 0.000 0.280 16 Y C 2.357 178.239 175.900 -0.031 0.000 1.163 16 Y CA 2.101 60.190 58.100 -0.019 0.000 1.135 16 Y CB -0.301 38.152 38.460 -0.012 0.000 0.970 16 Y HN 0.221 nan 8.280 nan 0.000 0.498 17 D N 0.102 120.591 120.400 0.149 0.000 2.133 17 D HA -0.254 4.388 4.640 0.004 0.000 0.192 17 D C 2.304 178.586 176.300 -0.031 0.000 1.001 17 D CA 1.971 55.999 54.000 0.047 0.000 0.844 17 D CB -0.614 40.195 40.800 0.015 0.000 0.944 17 D HN 0.393 nan 8.370 nan 0.000 0.447 18 L N 0.903 122.099 121.223 -0.046 0.000 2.012 18 L HA -0.189 4.153 4.340 0.004 0.000 0.210 18 L C 2.452 179.262 176.870 -0.099 0.000 1.073 18 L CA 1.299 56.096 54.840 -0.072 0.000 0.748 18 L CB -0.485 41.529 42.059 -0.074 0.000 0.891 18 L HN 0.066 nan 8.230 nan 0.000 0.431 19 E N 0.006 120.125 120.200 -0.135 0.000 2.058 19 E HA -0.311 4.041 4.350 0.004 0.000 0.194 19 E C 2.061 178.559 176.600 -0.170 0.000 0.997 19 E CA 1.561 57.857 56.400 -0.173 0.000 0.801 19 E CB -0.189 29.356 29.700 -0.257 0.000 0.746 19 E HN 0.499 nan 8.360 nan 0.000 0.450 20 E N 1.101 121.187 120.200 -0.190 0.000 2.118 20 E HA -0.210 4.142 4.350 0.004 0.000 0.195 20 E C 1.522 178.077 176.600 -0.075 0.000 0.992 20 E CA 1.182 57.507 56.400 -0.126 0.000 0.804 20 E CB 0.118 29.779 29.700 -0.066 0.000 0.741 20 E HN 0.245 nan 8.360 nan 0.000 0.458 21 E N -1.453 118.704 120.200 -0.071 0.000 2.502 21 E HA 0.052 4.405 4.350 0.004 0.000 0.194 21 E C 1.049 177.613 176.600 -0.060 0.000 1.062 21 E CA 0.310 56.675 56.400 -0.059 0.000 0.867 21 E CB 0.401 30.067 29.700 -0.058 0.000 0.888 21 E HN 0.482 nan 8.360 nan 0.000 0.510 22 G N 1.531 110.288 108.800 -0.072 0.000 2.205 22 G HA2 -0.311 3.651 3.960 0.004 0.000 0.261 22 G HA3 -0.311 3.651 3.960 0.004 0.000 0.261 22 G C 0.440 175.297 174.900 -0.072 0.000 0.980 22 G CA 0.440 45.500 45.100 -0.067 0.000 0.632 22 G HN 0.367 nan 8.290 nan 0.000 0.533 23 V N 0.789 120.658 119.914 -0.075 0.000 2.649 23 V HA 0.723 4.846 4.120 0.004 0.000 0.292 23 V C 0.775 176.806 176.094 -0.104 0.000 1.055 23 V CA 0.511 62.764 62.300 -0.079 0.000 1.023 23 V CB 1.241 33.023 31.823 -0.068 0.000 0.992 23 V HN 0.395 nan 8.190 nan 0.000 0.480 24 T N 8.697 123.177 114.554 -0.123 0.000 2.867 24 T HA 0.240 4.592 4.350 0.004 0.000 0.297 24 T C -2.461 172.138 174.700 -0.170 0.000 0.989 24 T CA 0.054 62.038 62.100 -0.194 0.000 1.159 24 T CB 0.548 69.269 68.868 -0.245 0.000 0.928 24 T HN 0.806 nan 8.240 nan 0.000 0.538 25 P HA 0.397 nan 4.420 nan 0.000 0.279 25 P C -0.880 176.365 177.300 -0.092 0.000 1.318 25 P CA -0.152 62.879 63.100 -0.114 0.000 0.819 25 P CB 0.234 31.881 31.700 -0.089 0.000 0.927 26 L N 2.820 124.004 121.223 -0.064 0.000 2.350 26 L HA 0.482 4.824 4.340 0.004 0.000 0.260 26 L C 1.704 178.558 176.870 -0.027 0.000 1.015 26 L CA -1.036 53.790 54.840 -0.024 0.000 0.821 26 L CB 1.918 43.969 42.059 -0.013 0.000 1.370 26 L HN 0.115 nan 8.230 nan 0.000 0.416 27 R N 0.836 121.335 120.500 -0.003 0.000 2.154 27 R HA -0.217 4.125 4.340 0.004 0.000 0.248 27 R C 1.975 178.257 176.300 -0.029 0.000 1.155 27 R CA 1.830 57.925 56.100 -0.008 0.000 0.979 27 R CB -0.348 29.968 30.300 0.028 0.000 0.869 27 R HN 0.841 nan 8.270 nan 0.000 0.452 28 A N 0.932 123.739 122.820 -0.022 0.000 1.898 28 A HA -0.134 4.188 4.320 0.004 0.000 0.216 28 A C 1.893 179.450 177.584 -0.046 0.000 1.181 28 A CA 1.038 53.060 52.037 -0.026 0.000 0.620 28 A CB -0.233 18.757 19.000 -0.016 0.000 0.819 28 A HN 0.097 nan 8.150 nan 0.000 0.442 29 R N -0.089 120.378 120.500 -0.055 0.000 2.105 29 R HA -0.093 4.249 4.340 0.004 0.000 0.239 29 R C 1.891 178.135 176.300 -0.094 0.000 1.135 29 R CA 1.508 57.567 56.100 -0.068 0.000 0.967 29 R CB -0.867 29.390 30.300 -0.072 0.000 0.861 29 R HN 0.682 nan 8.270 nan 0.000 0.442 30 I N 0.215 120.708 120.570 -0.129 0.000 2.333 30 I HA -0.128 4.044 4.170 0.004 0.000 0.246 30 I C 2.512 178.524 176.117 -0.175 0.000 1.106 30 I CA 0.879 62.049 61.300 -0.217 0.000 1.411 30 I CB -0.517 37.258 38.000 -0.374 0.000 1.082 30 I HN 0.036 nan 8.210 nan 0.000 0.420 31 A N 1.039 123.794 122.820 -0.108 0.000 1.917 31 A HA -0.271 4.052 4.320 0.004 0.000 0.219 31 A C 2.192 179.748 177.584 -0.048 0.000 1.182 31 A CA 2.074 54.078 52.037 -0.055 0.000 0.633 31 A CB -0.640 18.345 19.000 -0.024 0.000 0.819 31 A HN 0.475 nan 8.150 nan 0.000 0.448 32 E N -0.940 119.229 120.200 -0.051 0.000 2.028 32 E HA -0.156 4.196 4.350 0.004 0.000 0.191 32 E C 2.362 178.936 176.600 -0.043 0.000 0.988 32 E CA 1.152 57.528 56.400 -0.040 0.000 0.799 32 E CB -0.170 29.506 29.700 -0.039 0.000 0.755 32 E HN 0.521 nan 8.360 nan 0.000 0.447 33 R N 0.293 120.757 120.500 -0.060 0.000 2.148 33 R HA -0.020 4.322 4.340 0.004 0.000 0.227 33 R C 1.872 178.147 176.300 -0.042 0.000 1.103 33 R CA 0.799 56.867 56.100 -0.054 0.000 0.983 33 R CB 0.049 30.309 30.300 -0.067 0.000 0.874 33 R HN 0.165 nan 8.270 nan 0.000 0.451 34 L N -0.045 121.145 121.223 -0.055 0.000 2.640 34 L HA 0.121 4.463 4.340 0.004 0.000 0.230 34 L C -0.118 176.751 176.870 -0.002 0.000 1.123 34 L CA -0.253 54.572 54.840 -0.025 0.000 0.900 34 L CB 0.019 42.052 42.059 -0.044 0.000 1.146 34 L HN 0.154 nan 8.230 nan 0.000 0.484 35 D N 2.192 122.586 120.400 -0.009 0.000 2.802 35 D HA -0.217 4.426 4.640 0.004 0.000 0.229 35 D C -0.033 176.275 176.300 0.013 0.000 1.203 35 D CA 0.956 54.956 54.000 0.001 0.000 0.712 35 D CB -0.317 40.486 40.800 0.005 0.000 0.973 35 D HN 0.433 nan 8.370 nan 0.000 0.407 36 Q N -0.214 119.595 119.800 0.015 0.000 2.413 36 Q HA 0.503 4.845 4.340 0.004 0.000 0.276 36 Q C 0.161 176.178 176.000 0.028 0.000 1.099 36 Q CA -0.834 54.989 55.803 0.033 0.000 0.814 36 Q CB 1.783 30.561 28.738 0.068 0.000 1.379 36 Q HN 0.348 nan 8.270 nan 0.000 0.436 37 S N -0.179 115.539 115.700 0.031 0.000 2.573 37 S HA 0.084 4.556 4.470 0.004 0.000 0.277 37 S C 1.190 175.808 174.600 0.031 0.000 1.346 37 S CA 0.114 58.330 58.200 0.025 0.000 1.034 37 S CB 0.871 64.085 63.200 0.023 0.000 0.879 37 S HN 0.831 nan 8.310 nan 0.000 0.528 38 G N 2.356 111.170 108.800 0.023 0.000 2.491 38 G HA2 -0.129 3.833 3.960 0.004 0.000 0.218 38 G HA3 -0.129 3.833 3.960 0.004 0.000 0.218 38 G C -0.952 173.969 174.900 0.035 0.000 1.180 38 G CA 0.929 46.044 45.100 0.025 0.000 0.774 38 G HN 0.694 nan 8.290 nan 0.000 0.562 39 P HA -0.035 nan 4.420 nan 0.000 0.218 39 P C 1.990 179.314 177.300 0.039 0.000 1.148 39 P CA 1.606 64.724 63.100 0.030 0.000 0.822 39 P CB -0.205 31.508 31.700 0.021 0.000 0.784 40 T N -0.252 114.331 114.554 0.048 0.000 2.708 40 T HA -0.143 4.209 4.350 0.004 0.000 0.266 40 T C 1.825 176.588 174.700 0.105 0.000 1.037 40 T CA 1.855 63.991 62.100 0.061 0.000 1.146 40 T CB -1.168 67.740 68.868 0.066 0.000 0.865 40 T HN 0.046 nan 8.240 nan 0.000 0.435 41 V N 0.517 120.519 119.914 0.146 0.000 2.295 41 V HA -0.153 3.969 4.120 0.004 0.000 0.246 41 V C 2.392 178.595 176.094 0.183 0.000 1.049 41 V CA 2.205 64.654 62.300 0.248 0.000 1.024 41 V CB -1.293 30.622 31.823 0.153 0.000 0.648 41 V HN 0.359 nan 8.190 nan 0.000 0.447 42 S N 0.051 115.811 115.700 0.101 0.000 2.365 42 S HA -0.312 4.160 4.470 0.004 0.000 0.225 42 S C 2.058 176.690 174.600 0.053 0.000 1.039 42 S CA 2.437 60.680 58.200 0.070 0.000 1.033 42 S CB -0.476 62.751 63.200 0.045 0.000 0.887 42 S HN 0.809 nan 8.310 nan 0.000 0.447 43 Q N -0.320 119.503 119.800 0.038 0.000 2.123 43 Q HA -0.042 4.300 4.340 0.004 0.000 0.199 43 Q C 2.298 178.284 176.000 -0.022 0.000 0.966 43 Q CA 1.435 57.242 55.803 0.008 0.000 0.845 43 Q CB -0.303 28.436 28.738 0.002 0.000 0.907 43 Q HN 0.427 nan 8.270 nan 0.000 0.439 44 T N 0.274 114.803 114.554 -0.042 0.000 2.867 44 T HA -0.075 4.277 4.350 0.004 0.000 0.268 44 T C 1.931 176.543 174.700 -0.146 0.000 1.057 44 T CA 0.877 62.868 62.100 -0.181 0.000 1.136 44 T CB -0.002 68.603 68.868 -0.439 0.000 0.874 44 T HN 0.036 nan 8.240 nan 0.000 0.466 45 V N 1.115 121.032 119.914 0.004 0.000 2.379 45 V HA -0.118 4.004 4.120 0.004 0.000 0.245 45 V C 2.654 178.764 176.094 0.025 0.000 1.044 45 V CA 1.453 63.792 62.300 0.064 0.000 1.036 45 V CB -0.676 31.232 31.823 0.142 0.000 0.664 45 V HN 0.409 nan 8.190 nan 0.000 0.453 46 S N -0.154 115.556 115.700 0.017 0.000 2.372 46 S HA -0.266 4.206 4.470 0.004 0.000 0.227 46 S C 2.098 176.693 174.600 -0.007 0.000 1.044 46 S CA 1.808 60.012 58.200 0.007 0.000 1.050 46 S CB -0.341 62.862 63.200 0.004 0.000 0.901 46 S HN 0.534 nan 8.310 nan 0.000 0.447 47 R N 0.498 120.982 120.500 -0.028 0.000 2.081 47 R HA -0.011 4.331 4.340 0.004 0.000 0.235 47 R C 2.437 178.717 176.300 -0.032 0.000 1.131 47 R CA 1.508 57.586 56.100 -0.037 0.000 0.960 47 R CB -0.451 29.812 30.300 -0.062 0.000 0.856 47 R HN 0.448 nan 8.270 nan 0.000 0.436 48 M N 0.124 119.702 119.600 -0.036 0.000 2.213 48 M HA -0.149 4.333 4.480 0.004 0.000 0.263 48 M C 2.181 178.483 176.300 0.005 0.000 1.062 48 M CA 1.488 56.777 55.300 -0.017 0.000 1.105 48 M CB -0.228 32.367 32.600 -0.008 0.000 1.385 48 M HN 0.183 nan 8.290 nan 0.000 0.417 49 E N 0.960 121.167 120.200 0.011 0.000 2.017 49 E HA -0.233 4.119 4.350 0.004 0.000 0.193 49 E C 2.142 178.746 176.600 0.008 0.000 0.997 49 E CA 1.277 57.686 56.400 0.015 0.000 0.804 49 E CB -0.090 29.621 29.700 0.018 0.000 0.757 49 E HN 0.308 nan 8.360 nan 0.000 0.448 50 R N 0.337 120.837 120.500 0.001 0.000 2.154 50 R HA -0.171 4.171 4.340 0.004 0.000 0.248 50 R C 0.180 176.478 176.300 -0.002 0.000 1.155 50 R CA 1.819 57.918 56.100 -0.002 0.000 0.979 50 R CB -0.113 30.183 30.300 -0.007 0.000 0.869 50 R HN 0.182 nan 8.270 nan 0.000 0.452 51 D N -0.501 119.897 120.400 -0.004 0.000 2.587 51 D HA 0.141 4.784 4.640 0.004 0.000 0.233 51 D C 0.293 176.595 176.300 0.003 0.000 1.213 51 D CA 0.577 54.575 54.000 -0.003 0.000 0.827 51 D CB 0.458 41.252 40.800 -0.010 0.000 1.006 51 D HN 0.448 nan 8.370 nan 0.000 0.490 52 G N 1.223 110.027 108.800 0.007 0.000 2.416 52 G HA2 -0.304 3.659 3.960 0.004 0.000 0.301 52 G HA3 -0.304 3.659 3.960 0.004 0.000 0.301 52 G C 0.937 175.848 174.900 0.017 0.000 0.985 52 G CA 0.322 45.429 45.100 0.012 0.000 0.934 52 G HN 0.463 nan 8.290 nan 0.000 0.513 53 L N -1.809 119.426 121.223 0.020 0.000 2.513 53 L HA 0.421 4.763 4.340 0.004 0.000 0.222 53 L C 0.957 177.851 176.870 0.040 0.000 1.096 53 L CA 0.534 55.392 54.840 0.029 0.000 0.857 53 L CB -0.094 41.981 42.059 0.027 0.000 1.026 53 L HN 0.503 nan 8.230 nan 0.000 0.469 54 L N -2.672 118.574 121.223 0.038 0.000 3.079 54 L HA 0.509 4.851 4.340 0.004 0.000 0.278 54 L C -1.088 175.805 176.870 0.040 0.000 1.026 54 L CA -1.172 53.696 54.840 0.046 0.000 0.963 54 L CB 1.382 43.477 42.059 0.061 0.000 1.526 54 L HN 0.036 nan 8.230 nan 0.000 0.397 55 R N -0.032 120.494 120.500 0.043 0.000 2.795 55 R HA 0.912 5.254 4.340 0.004 0.000 0.275 55 R C -1.687 174.642 176.300 0.047 0.000 0.981 55 R CA -0.965 55.159 56.100 0.039 0.000 0.917 55 R CB 2.154 32.473 30.300 0.031 0.000 1.202 55 R HN 0.444 nan 8.270 nan 0.000 0.469 56 V N 2.215 122.155 119.914 0.042 0.000 2.333 56 V HA 0.419 4.541 4.120 0.004 0.000 0.274 56 V C 0.793 176.908 176.094 0.034 0.000 1.028 56 V CA -0.485 61.843 62.300 0.047 0.000 0.851 56 V CB 0.593 32.441 31.823 0.042 0.000 1.000 56 V HN 0.958 nan 8.190 nan 0.000 0.456 57 A N 4.170 127.014 122.820 0.039 0.000 2.325 57 A HA 0.551 4.873 4.320 0.004 0.000 0.260 57 A C 1.757 179.330 177.584 -0.018 0.000 1.133 57 A CA 0.448 52.488 52.037 0.005 0.000 0.801 57 A CB -0.176 18.818 19.000 -0.010 0.000 1.092 57 A HN 0.981 nan 8.150 nan 0.000 0.504 58 G N -0.347 108.428 108.800 -0.042 0.000 2.422 58 G HA2 -0.206 3.757 3.960 0.004 0.000 0.218 58 G HA3 -0.206 3.757 3.960 0.004 0.000 0.218 58 G C 0.650 175.509 174.900 -0.069 0.000 1.146 58 G CA 1.353 46.425 45.100 -0.046 0.000 0.769 58 G HN 0.876 nan 8.290 nan 0.000 0.547 59 D N -0.633 119.684 120.400 -0.140 0.000 2.319 59 D HA 0.029 4.671 4.640 0.004 0.000 0.230 59 D C 1.235 177.487 176.300 -0.079 0.000 1.094 59 D CA -0.381 53.506 54.000 -0.189 0.000 0.856 59 D CB -0.302 40.239 40.800 -0.431 0.000 0.915 59 D HN 0.364 nan 8.370 nan 0.000 0.517 60 R N -0.916 119.580 120.500 -0.006 0.000 3.989 60 R HA -0.193 4.149 4.340 0.004 0.000 0.377 60 R C -0.417 175.988 176.300 0.174 0.000 1.158 60 R CA 0.648 56.792 56.100 0.073 0.000 1.035 60 R CB -3.044 27.294 30.300 0.063 0.000 1.557 60 R HN 0.566 nan 8.270 nan 0.000 0.551 61 H N 0.947 120.018 119.070 0.002 0.000 2.815 61 H HA 0.200 4.758 4.556 0.003 0.000 0.350 61 H C 0.617 175.948 175.328 0.006 0.000 1.080 61 H CA -0.266 55.782 56.048 -0.000 0.000 1.433 61 H CB 0.649 30.409 29.762 -0.003 0.000 1.432 61 H HN 0.002 nan 8.280 nan 0.000 0.592 62 L N 4.196 125.475 121.223 0.094 0.000 2.260 62 L HA 0.202 4.544 4.340 0.004 0.000 0.289 62 L C 0.001 176.902 176.870 0.053 0.000 1.057 62 L CA -0.059 54.819 54.840 0.063 0.000 0.811 62 L CB 0.485 42.567 42.059 0.039 0.000 1.184 62 L HN 0.590 nan 8.230 nan 0.000 0.429 63 E N 5.247 125.483 120.200 0.060 0.000 2.199 63 E HA 0.448 4.800 4.350 0.004 0.000 0.265 63 E C -1.003 175.626 176.600 0.049 0.000 0.882 63 E CA -0.780 55.650 56.400 0.050 0.000 0.759 63 E CB 2.649 32.382 29.700 0.056 0.000 1.148 63 E HN 0.462 nan 8.360 nan 0.000 0.412 64 L N 2.484 123.737 121.223 0.049 0.000 2.397 64 L HA 0.202 4.545 4.340 0.004 0.000 0.271 64 L C 1.106 178.004 176.870 0.048 0.000 1.148 64 L CA -0.388 54.486 54.840 0.057 0.000 0.825 64 L CB 0.396 42.500 42.059 0.075 0.000 1.117 64 L HN 0.645 nan 8.230 nan 0.000 0.456 65 T N -1.829 112.752 114.554 0.044 0.000 2.788 65 T HA 0.123 4.475 4.350 0.004 0.000 0.287 65 T C 0.959 175.682 174.700 0.039 0.000 1.007 65 T CA -0.678 61.443 62.100 0.036 0.000 1.005 65 T CB 1.049 69.936 68.868 0.030 0.000 1.012 65 T HN 0.645 nan 8.240 nan 0.000 0.530 66 E N 0.220 120.440 120.200 0.033 0.000 2.070 66 E HA -0.229 4.123 4.350 0.004 0.000 0.197 66 E C 2.144 178.764 176.600 0.033 0.000 1.004 66 E CA 1.469 57.889 56.400 0.033 0.000 0.805 66 E CB -0.146 29.569 29.700 0.026 0.000 0.744 66 E HN 0.744 nan 8.360 nan 0.000 0.451 67 K N 0.421 120.838 120.400 0.028 0.000 2.009 67 K HA -0.168 4.154 4.320 0.004 0.000 0.210 67 K C 2.242 178.861 176.600 0.031 0.000 1.049 67 K CA 1.714 58.016 56.287 0.026 0.000 0.929 67 K CB -0.347 32.166 32.500 0.021 0.000 0.714 67 K HN 0.175 nan 8.250 nan 0.000 0.440 68 G N 0.763 109.586 108.800 0.038 0.000 2.408 68 G HA2 -0.267 3.695 3.960 0.004 0.000 0.217 68 G HA3 -0.267 3.695 3.960 0.004 0.000 0.217 68 G C 1.571 176.507 174.900 0.061 0.000 1.150 68 G CA 0.792 45.921 45.100 0.048 0.000 0.776 68 G HN 0.364 nan 8.290 nan 0.000 0.542 69 R N 0.555 121.096 120.500 0.068 0.000 2.115 69 R HA 0.111 4.453 4.340 0.004 0.000 0.230 69 R C 2.751 179.092 176.300 0.069 0.000 1.111 69 R CA 1.426 57.582 56.100 0.093 0.000 0.976 69 R CB -0.344 30.013 30.300 0.095 0.000 0.870 69 R HN 0.259 nan 8.270 nan 0.000 0.445 70 A N 1.174 124.021 122.820 0.045 0.000 1.877 70 A HA -0.129 4.193 4.320 0.004 0.000 0.216 70 A C 2.160 179.751 177.584 0.012 0.000 1.186 70 A CA 1.366 53.419 52.037 0.027 0.000 0.620 70 A CB -0.593 18.420 19.000 0.023 0.000 0.822 70 A HN 0.344 nan 8.150 nan 0.000 0.443 71 L N -0.862 120.372 121.223 0.017 0.000 2.046 71 L HA -0.192 4.150 4.340 0.004 0.000 0.208 71 L C 3.112 179.977 176.870 -0.007 0.000 1.077 71 L CA 1.154 56.001 54.840 0.011 0.000 0.747 71 L CB -0.811 41.262 42.059 0.023 0.000 0.896 71 L HN 0.449 nan 8.230 nan 0.000 0.432 72 A N 0.570 123.389 122.820 -0.001 0.000 1.902 72 A HA -0.185 4.138 4.320 0.004 0.000 0.217 72 A C 2.233 179.691 177.584 -0.209 0.000 1.181 72 A CA 1.541 53.551 52.037 -0.045 0.000 0.623 72 A CB -0.643 18.391 19.000 0.056 0.000 0.818 72 A HN 0.338 nan 8.150 nan 0.000 0.443 73 I N -0.251 120.210 120.570 -0.180 0.000 2.127 73 I HA -0.314 3.858 4.170 0.004 0.000 0.241 73 I C 3.023 179.042 176.117 -0.165 0.000 1.075 73 I CA 1.129 62.284 61.300 -0.242 0.000 1.334 73 I CB -0.506 37.447 38.000 -0.078 0.000 1.040 73 I HN 0.369 nan 8.210 nan 0.000 0.405 74 A N 0.466 123.235 122.820 -0.084 0.000 1.927 74 A HA -0.201 4.121 4.320 0.004 0.000 0.220 74 A C 2.419 179.969 177.584 -0.058 0.000 1.185 74 A CA 2.247 54.253 52.037 -0.051 0.000 0.639 74 A CB -1.039 17.948 19.000 -0.022 0.000 0.820 74 A HN 0.293 nan 8.150 nan 0.000 0.451 75 V N -0.996 118.873 119.914 -0.074 0.000 2.323 75 V HA -0.232 3.891 4.120 0.004 0.000 0.244 75 V C 2.523 178.565 176.094 -0.087 0.000 1.041 75 V CA 2.182 64.442 62.300 -0.067 0.000 1.025 75 V CB -0.612 31.187 31.823 -0.041 0.000 0.656 75 V HN 0.668 nan 8.190 nan 0.000 0.451 76 M N 0.233 119.730 119.600 -0.171 0.000 2.213 76 M HA -0.144 4.338 4.480 0.004 0.000 0.263 76 M C 2.135 178.409 176.300 -0.043 0.000 1.062 76 M CA 1.774 56.979 55.300 -0.158 0.000 1.105 76 M CB -0.642 31.723 32.600 -0.393 0.000 1.385 76 M HN 0.168 nan 8.290 nan 0.000 0.417 77 R N -0.224 120.235 120.500 -0.068 0.000 2.075 77 R HA -0.132 4.210 4.340 0.004 0.000 0.232 77 R C 1.998 178.297 176.300 -0.001 0.000 1.126 77 R CA 1.683 57.767 56.100 -0.027 0.000 0.963 77 R CB -0.087 30.193 30.300 -0.034 0.000 0.858 77 R HN 0.380 nan 8.270 nan 0.000 0.435 78 K N -1.112 119.287 120.400 -0.002 0.000 2.057 78 K HA -0.196 4.126 4.320 0.004 0.000 0.206 78 K C 2.044 178.655 176.600 0.019 0.000 1.050 78 K CA 1.663 57.956 56.287 0.010 0.000 0.935 78 K CB -0.354 32.148 32.500 0.004 0.000 0.715 78 K HN 0.299 nan 8.250 nan 0.000 0.439 79 H N 1.187 120.208 119.070 -0.083 0.000 2.265 79 H HA -0.079 4.479 4.556 0.004 0.000 0.295 79 H C 1.979 177.267 175.328 -0.067 0.000 1.084 79 H CA 1.968 57.955 56.048 -0.101 0.000 1.261 79 H CB 0.165 29.855 29.762 -0.119 0.000 1.360 79 H HN -0.016 nan 8.280 nan 0.000 0.487 80 R N -0.323 120.180 120.500 0.005 0.000 2.148 80 R HA 0.007 4.349 4.340 0.004 0.000 0.223 80 R C 2.561 178.818 176.300 -0.071 0.000 1.088 80 R CA 1.002 57.078 56.100 -0.039 0.000 0.985 80 R CB -0.037 30.300 30.300 0.062 0.000 0.880 80 R HN 0.358 nan 8.270 nan 0.000 0.451 81 L N -0.204 120.993 121.223 -0.043 0.000 2.083 81 L HA -0.145 4.197 4.340 0.004 0.000 0.209 81 L C 2.519 179.356 176.870 -0.056 0.000 1.083 81 L CA 1.245 56.065 54.840 -0.034 0.000 0.752 81 L CB -0.652 41.405 42.059 -0.004 0.000 0.899 81 L HN 0.281 nan 8.230 nan 0.000 0.433 82 A N 0.284 123.056 122.820 -0.080 0.000 1.845 82 A HA -0.242 4.080 4.320 0.004 0.000 0.215 82 A C 2.117 179.554 177.584 -0.244 0.000 1.195 82 A CA 1.756 53.725 52.037 -0.115 0.000 0.616 82 A CB -0.574 18.346 19.000 -0.133 0.000 0.832 82 A HN 0.418 nan 8.150 nan 0.000 0.443 83 E N -0.752 119.264 120.200 -0.308 0.000 2.097 83 E HA -0.238 4.115 4.350 0.004 0.000 0.196 83 E C 2.410 178.866 176.600 -0.240 0.000 1.000 83 E CA 1.196 57.417 56.400 -0.299 0.000 0.804 83 E CB -0.191 29.356 29.700 -0.254 0.000 0.740 83 E HN 0.360 nan 8.360 nan 0.000 0.454 84 R N 0.486 120.880 120.500 -0.176 0.000 2.088 84 R HA -0.173 4.169 4.340 0.004 0.000 0.232 84 R C 2.557 178.792 176.300 -0.108 0.000 1.136 84 R CA 1.119 57.139 56.100 -0.132 0.000 0.926 84 R CB -1.035 29.216 30.300 -0.081 0.000 0.837 84 R HN 0.196 nan 8.270 nan 0.000 0.429 85 L N 1.560 122.735 121.223 -0.080 0.000 2.103 85 L HA -0.209 4.134 4.340 0.004 0.000 0.215 85 L C 2.140 178.963 176.870 -0.079 0.000 1.080 85 L CA 1.703 56.515 54.840 -0.047 0.000 0.764 85 L CB -0.460 41.604 42.059 0.008 0.000 0.890 85 L HN 0.181 nan 8.230 nan 0.000 0.435 86 L N -2.327 118.800 121.223 -0.160 0.000 2.179 86 L HA -0.107 4.235 4.340 0.004 0.000 0.208 86 L C 2.143 178.937 176.870 -0.126 0.000 1.096 86 L CA 0.567 55.291 54.840 -0.194 0.000 0.779 86 L CB -0.330 41.532 42.059 -0.327 0.000 0.922 86 L HN 0.132 nan 8.230 nan 0.000 0.443 87 V N -1.092 118.749 119.914 -0.122 0.000 2.436 87 V HA -0.109 4.013 4.120 0.004 0.000 0.240 87 V C 1.868 177.945 176.094 -0.029 0.000 1.040 87 V CA 1.235 63.495 62.300 -0.068 0.000 1.052 87 V CB -0.337 31.425 31.823 -0.103 0.000 0.707 87 V HN 0.280 nan 8.190 nan 0.000 0.469 88 D N 0.187 120.563 120.400 -0.040 0.000 2.144 88 D HA -0.105 4.538 4.640 0.004 0.000 0.199 88 D C 1.863 178.155 176.300 -0.012 0.000 0.984 88 D CA 1.303 55.291 54.000 -0.020 0.000 0.834 88 D CB 0.103 40.889 40.800 -0.024 0.000 0.955 88 D HN 0.354 nan 8.370 nan 0.000 0.465 89 V N -0.147 119.758 119.914 -0.015 0.000 2.948 89 V HA 0.104 4.226 4.120 0.004 0.000 0.234 89 V C 2.235 178.330 176.094 0.002 0.000 1.205 89 V CA 0.003 62.302 62.300 -0.002 0.000 1.234 89 V CB 0.313 32.139 31.823 0.005 0.000 1.020 89 V HN 0.036 nan 8.190 nan 0.000 0.491 90 I N 1.082 121.649 120.570 -0.004 0.000 2.439 90 I HA 0.084 4.256 4.170 0.004 0.000 0.251 90 I C 1.716 177.832 176.117 -0.001 0.000 1.139 90 I CA 1.394 62.696 61.300 0.003 0.000 1.438 90 I CB -0.422 37.575 38.000 -0.005 0.000 1.085 90 I HN 0.589 nan 8.210 nan 0.000 0.427 91 G N 2.082 110.876 108.800 -0.009 0.000 2.212 91 G HA2 -0.253 3.709 3.960 0.004 0.000 0.255 91 G HA3 -0.253 3.709 3.960 0.004 0.000 0.255 91 G C -0.117 174.786 174.900 0.005 0.000 1.062 91 G CA -0.224 44.878 45.100 0.004 0.000 0.815 91 G HN 0.217 nan 8.290 nan 0.000 0.497 92 L N 1.157 122.369 121.223 -0.019 0.000 2.410 92 L HA 0.581 4.923 4.340 0.004 0.000 0.273 92 L C -1.512 175.372 176.870 0.023 0.000 1.152 92 L CA -1.907 52.921 54.840 -0.019 0.000 0.855 92 L CB 0.179 42.190 42.059 -0.080 0.000 1.129 92 L HN -0.006 nan 8.230 nan 0.000 0.463 93 P HA -0.143 nan 4.420 nan 0.000 0.260 93 P C 0.657 178.063 177.300 0.176 0.000 1.172 93 P CA 0.323 63.493 63.100 0.115 0.000 0.760 93 P CB 0.174 31.930 31.700 0.092 0.000 0.773 94 W N 3.714 125.016 121.300 0.004 0.000 2.213 94 W HA -0.377 4.286 4.660 0.005 0.000 0.350 94 W C 1.271 177.864 176.519 0.123 0.000 1.467 94 W CA 2.139 59.514 57.345 0.050 0.000 1.481 94 W CB -0.315 29.181 29.460 0.059 0.000 1.055 94 W HN 0.446 nan 8.180 nan 0.000 0.473 95 E N -0.415 119.942 120.200 0.261 0.000 2.204 95 E HA -0.158 4.195 4.350 0.004 0.000 0.194 95 E C 1.528 178.163 176.600 0.058 0.000 0.989 95 E CA 1.572 58.061 56.400 0.148 0.000 0.824 95 E CB -0.535 29.260 29.700 0.160 0.000 0.756 95 E HN 0.591 nan 8.360 nan 0.000 0.477 96 E N 0.388 120.613 120.200 0.042 0.000 2.498 96 E HA -0.014 4.339 4.350 0.004 0.000 0.203 96 E C 2.060 178.636 176.600 -0.041 0.000 1.013 96 E CA 0.220 56.625 56.400 0.009 0.000 0.927 96 E CB 0.406 30.110 29.700 0.006 0.000 1.012 96 E HN 0.106 nan 8.360 nan 0.000 0.482 97 V N -0.719 119.160 119.914 -0.059 0.000 2.392 97 V HA -0.327 3.795 4.120 0.004 0.000 0.249 97 V C 2.286 178.296 176.094 -0.141 0.000 1.059 97 V CA 2.292 64.506 62.300 -0.143 0.000 1.051 97 V CB -0.758 30.962 31.823 -0.171 0.000 0.658 97 V HN 0.288 nan 8.190 nan 0.000 0.455 98 H N 1.334 120.336 119.070 -0.113 0.000 2.326 98 H HA 0.047 4.604 4.556 0.003 0.000 0.301 98 H C 2.266 177.567 175.328 -0.045 0.000 1.081 98 H CA 2.175 58.174 56.048 -0.083 0.000 1.334 98 H CB -0.394 29.328 29.762 -0.067 0.000 1.385 98 H HN 0.472 nan 8.280 nan 0.000 0.504 99 A N 0.417 123.272 122.820 0.059 0.000 1.917 99 A HA -0.281 4.041 4.320 0.004 0.000 0.219 99 A C 2.313 179.852 177.584 -0.074 0.000 1.182 99 A CA 2.163 54.217 52.037 0.029 0.000 0.633 99 A CB -0.729 18.301 19.000 0.050 0.000 0.819 99 A HN 0.648 nan 8.150 nan 0.000 0.448 100 E N -0.209 119.892 120.200 -0.165 0.000 2.047 100 E HA -0.012 4.340 4.350 0.004 0.000 0.191 100 E C 2.051 178.411 176.600 -0.400 0.000 0.987 100 E CA 1.427 57.657 56.400 -0.283 0.000 0.799 100 E CB -0.406 29.017 29.700 -0.463 0.000 0.752 100 E HN 0.485 nan 8.360 nan 0.000 0.449 101 A N 0.232 122.774 122.820 -0.462 0.000 1.972 101 A HA -0.209 4.113 4.320 0.004 0.000 0.219 101 A C 2.530 180.037 177.584 -0.129 0.000 1.169 101 A CA 1.394 53.187 52.037 -0.406 0.000 0.635 101 A CB -1.317 17.280 19.000 -0.671 0.000 0.810 101 A HN 0.582 nan 8.150 nan 0.000 0.446 102 C N -0.399 118.822 119.300 -0.130 0.000 2.403 102 C HA -0.110 4.352 4.460 0.004 0.000 0.282 102 C C 2.807 177.863 174.990 0.111 0.000 1.297 102 C CA 1.458 60.465 59.018 -0.017 0.000 1.785 102 C CB -1.354 26.362 27.740 -0.041 0.000 1.963 102 C HN 0.620 nan 8.230 nan 0.000 0.507 103 R N -1.680 118.924 120.500 0.174 0.000 2.156 103 R HA 0.015 4.357 4.340 0.004 0.000 0.207 103 R C 2.000 178.512 176.300 0.353 0.000 1.040 103 R CA 1.222 57.525 56.100 0.337 0.000 1.013 103 R CB -0.340 30.150 30.300 0.316 0.000 0.931 103 R HN 0.538 nan 8.270 nan 0.000 0.465 104 W N 2.324 123.591 121.300 -0.055 0.000 2.418 104 W HA -0.083 4.579 4.660 0.002 0.000 0.292 104 W C 2.010 178.454 176.519 -0.125 0.000 1.213 104 W CA 0.883 58.186 57.345 -0.069 0.000 1.283 104 W CB -0.642 28.769 29.460 -0.081 0.000 1.119 104 W HN 0.222 nan 8.180 nan 0.000 0.542 105 E N -0.635 119.560 120.200 -0.009 0.000 2.233 105 E HA -0.276 4.076 4.350 0.004 0.000 0.199 105 E C 1.256 177.739 176.600 -0.195 0.000 1.004 105 E CA 1.833 58.138 56.400 -0.159 0.000 0.819 105 E CB -0.939 28.592 29.700 -0.282 0.000 0.738 105 E HN 0.386 nan 8.360 nan 0.000 0.478 106 H N 0.154 119.273 119.070 0.082 0.000 2.539 106 H HA 0.114 4.675 4.556 0.007 0.000 0.267 106 H C 1.848 177.182 175.328 0.010 0.000 0.982 106 H CA 1.176 57.248 56.048 0.040 0.000 1.146 106 H CB 0.918 30.704 29.762 0.040 0.000 1.382 106 H HN 0.345 nan 8.280 nan 0.000 0.577 107 V N -3.561 116.389 119.914 0.061 0.000 3.497 107 V HA 0.221 4.343 4.120 0.004 0.000 0.272 107 V C 0.914 176.980 176.094 -0.046 0.000 1.474 107 V CA -0.214 62.081 62.300 -0.009 0.000 1.025 107 V CB 0.293 32.073 31.823 -0.071 0.000 0.820 107 V HN -0.050 nan 8.190 nan 0.000 0.437 108 M N 3.411 122.991 119.600 -0.033 0.000 2.248 108 M HA 0.317 4.799 4.480 0.004 0.000 0.345 108 M C 0.807 177.097 176.300 -0.017 0.000 1.243 108 M CA 0.626 55.908 55.300 -0.030 0.000 1.090 108 M CB 0.998 33.605 32.600 0.010 0.000 1.683 108 M HN 0.613 nan 8.290 nan 0.000 0.450 109 S N 1.956 117.643 115.700 -0.023 0.000 2.681 109 S HA 0.212 4.684 4.470 0.004 0.000 0.270 109 S C 0.634 175.230 174.600 -0.007 0.000 1.209 109 S CA -0.763 57.429 58.200 -0.014 0.000 0.988 109 S CB 1.029 64.218 63.200 -0.018 0.000 1.006 109 S HN 0.753 nan 8.310 nan 0.000 0.558 110 E N 0.232 120.429 120.200 -0.005 0.000 2.208 110 E HA -0.111 4.241 4.350 0.004 0.000 0.193 110 E C 0.989 177.587 176.600 -0.003 0.000 0.988 110 E CA 0.831 57.230 56.400 -0.003 0.000 0.828 110 E CB -0.107 29.592 29.700 -0.002 0.000 0.763 110 E HN 0.603 nan 8.360 nan 0.000 0.478 111 D N 0.582 120.979 120.400 -0.005 0.000 2.084 111 D HA -0.140 4.502 4.640 0.004 0.000 0.194 111 D C 2.116 178.413 176.300 -0.004 0.000 0.990 111 D CA 0.952 54.949 54.000 -0.005 0.000 0.826 111 D CB -0.229 40.566 40.800 -0.008 0.000 0.971 111 D HN 0.022 nan 8.370 nan 0.000 0.453 112 V N 1.602 121.513 119.914 -0.006 0.000 2.332 112 V HA -0.231 3.891 4.120 0.004 0.000 0.248 112 V C 2.370 178.468 176.094 0.007 0.000 1.055 112 V CA 1.592 63.892 62.300 -0.001 0.000 1.038 112 V CB -0.445 31.374 31.823 -0.007 0.000 0.651 112 V HN 0.207 nan 8.190 nan 0.000 0.450 113 E N -0.149 120.054 120.200 0.006 0.000 2.049 113 E HA -0.284 4.068 4.350 0.004 0.000 0.198 113 E C 2.486 179.090 176.600 0.006 0.000 1.007 113 E CA 1.621 58.026 56.400 0.008 0.000 0.809 113 E CB -0.224 29.478 29.700 0.004 0.000 0.749 113 E HN 0.519 nan 8.360 nan 0.000 0.450 114 R N 0.164 120.666 120.500 0.004 0.000 2.115 114 R HA -0.025 4.317 4.340 0.004 0.000 0.230 114 R C 2.304 178.606 176.300 0.004 0.000 1.111 114 R CA 0.611 56.713 56.100 0.003 0.000 0.976 114 R CB 0.035 30.336 30.300 0.002 0.000 0.870 114 R HN -0.002 nan 8.270 nan 0.000 0.445 115 R N 0.564 121.067 120.500 0.004 0.000 2.148 115 R HA -0.041 4.301 4.340 0.004 0.000 0.227 115 R C 2.087 178.391 176.300 0.008 0.000 1.103 115 R CA 0.911 57.014 56.100 0.005 0.000 0.983 115 R CB -0.357 29.946 30.300 0.004 0.000 0.874 115 R HN 0.312 nan 8.270 nan 0.000 0.451 116 L N -0.075 121.153 121.223 0.010 0.000 2.162 116 L HA -0.065 4.277 4.340 0.004 0.000 0.205 116 L C 2.326 179.199 176.870 0.006 0.000 1.086 116 L CA 0.564 55.411 54.840 0.011 0.000 0.778 116 L CB -0.511 41.557 42.059 0.015 0.000 0.928 116 L HN -0.118 nan 8.230 nan 0.000 0.446 117 V N 0.204 120.121 119.914 0.005 0.000 2.252 117 V HA -0.324 3.798 4.120 0.004 0.000 0.249 117 V C 2.605 178.701 176.094 0.003 0.000 1.056 117 V CA 1.753 64.055 62.300 0.004 0.000 1.022 117 V CB -0.777 31.048 31.823 0.004 0.000 0.641 117 V HN 0.423 nan 8.190 nan 0.000 0.445 118 K N 0.245 120.647 120.400 0.004 0.000 1.969 118 K HA -0.127 4.195 4.320 0.004 0.000 0.216 118 K C 2.201 178.803 176.600 0.003 0.000 1.048 118 K CA 1.591 57.880 56.287 0.003 0.000 0.948 118 K CB -1.107 31.395 32.500 0.003 0.000 0.726 118 K HN 0.395 nan 8.250 nan 0.000 0.442 119 V N 2.012 121.929 119.914 0.004 0.000 2.380 119 V HA -0.217 3.905 4.120 0.004 0.000 0.251 119 V C 2.273 178.369 176.094 0.003 0.000 1.063 119 V CA 1.652 63.955 62.300 0.005 0.000 1.055 119 V CB -0.450 31.378 31.823 0.008 0.000 0.657 119 V HN 0.247 nan 8.190 nan 0.000 0.455 120 L N -0.784 120.440 121.223 0.001 0.000 2.592 120 L HA 0.258 4.600 4.340 0.004 0.000 0.227 120 L C 0.346 177.214 176.870 -0.003 0.000 1.127 120 L CA 0.255 55.094 54.840 -0.003 0.000 0.884 120 L CB -0.447 41.608 42.059 -0.006 0.000 1.065 120 L HN 0.496 nan 8.230 nan 0.000 0.457 121 N N 0.910 119.610 118.700 -0.000 0.000 2.929 121 N HA -0.158 4.585 4.740 0.004 0.000 0.249 121 N C -0.883 174.628 175.510 0.001 0.000 1.095 121 N CA -0.015 53.035 53.050 0.001 0.000 0.670 121 N CB -1.188 37.299 38.487 -0.000 0.000 0.968 121 N HN 0.239 nan 8.380 nan 0.000 0.564 122 N N -2.109 116.593 118.700 0.002 0.000 2.678 122 N HA -0.138 4.604 4.740 0.004 0.000 0.268 122 N C -2.434 173.079 175.510 0.004 0.000 1.010 122 N CA 0.967 54.019 53.050 0.004 0.000 0.784 122 N CB -0.590 37.900 38.487 0.005 0.000 0.905 122 N HN 0.510 nan 8.380 nan 0.000 0.552 123 P HA 0.195 nan 4.420 nan 0.000 0.278 123 P C 0.727 178.031 177.300 0.007 0.000 1.238 123 P CA -0.110 62.991 63.100 0.001 0.000 0.794 123 P CB 0.997 32.694 31.700 -0.006 0.000 0.955 124 T N -3.327 111.234 114.554 0.011 0.000 3.016 124 T HA 0.186 4.538 4.350 0.004 0.000 0.271 124 T C 0.455 175.171 174.700 0.026 0.000 0.968 124 T CA 0.099 62.210 62.100 0.019 0.000 0.891 124 T CB -0.366 68.514 68.868 0.020 0.000 1.149 124 T HN 0.619 nan 8.240 nan 0.000 0.524 125 T N -0.041 114.526 114.554 0.022 0.000 2.912 125 T HA 0.632 4.984 4.350 0.004 0.000 0.299 125 T C -0.168 174.542 174.700 0.017 0.000 1.052 125 T CA -0.238 61.882 62.100 0.032 0.000 0.996 125 T CB 1.886 70.777 68.868 0.037 0.000 1.070 125 T HN 0.234 nan 8.240 nan 0.000 0.465 126 S N 2.625 118.348 115.700 0.038 0.000 2.572 126 S HA 0.253 4.725 4.470 0.004 0.000 0.267 126 S C -1.865 172.696 174.600 -0.067 0.000 1.361 126 S CA -0.778 57.431 58.200 0.014 0.000 1.009 126 S CB -0.263 63.015 63.200 0.129 0.000 0.888 126 S HN 0.645 nan 8.310 nan 0.000 0.553 127 P HA 0.200 nan 4.420 nan 0.000 0.286 127 P C -0.566 176.281 177.300 -0.756 0.000 1.577 127 P CA 0.649 63.465 63.100 -0.472 0.000 0.805 127 P CB -0.572 30.714 31.700 -0.690 0.000 1.706 128 F N -2.647 117.290 119.950 -0.022 0.000 3.031 128 F HA 0.323 4.853 4.527 0.004 0.000 0.365 128 F C 1.708 177.542 175.800 0.056 0.000 1.128 128 F CA 0.081 58.092 58.000 0.019 0.000 1.068 128 F CB 0.539 39.499 39.000 -0.066 0.000 1.280 128 F HN 0.089 nan 8.300 nan 0.000 0.529 129 G N 0.778 109.688 108.800 0.184 0.000 2.218 129 G HA2 -0.265 3.697 3.960 0.004 0.000 0.216 129 G HA3 -0.265 3.697 3.960 0.004 0.000 0.216 129 G C -0.170 174.800 174.900 0.117 0.000 0.994 129 G CA -0.414 44.766 45.100 0.132 0.000 0.637 129 G HN 0.316 nan 8.290 nan 0.000 0.505 130 N N 3.488 122.276 118.700 0.147 0.000 2.452 130 N HA 0.456 5.198 4.740 0.004 0.000 0.266 130 N C -2.170 173.403 175.510 0.104 0.000 1.175 130 N CA -0.643 52.483 53.050 0.125 0.000 0.945 130 N CB 1.238 39.816 38.487 0.152 0.000 1.063 130 N HN 0.232 nan 8.380 nan 0.000 0.472 131 P HA 0.026 nan 4.420 nan 0.000 0.269 131 P C -0.487 176.862 177.300 0.081 0.000 1.209 131 P CA 0.234 63.381 63.100 0.078 0.000 0.776 131 P CB 0.824 32.569 31.700 0.076 0.000 0.876 132 I N 4.252 124.858 120.570 0.059 0.000 2.312 132 I HA 0.246 4.418 4.170 0.004 0.000 0.290 132 I C -1.666 174.476 176.117 0.042 0.000 1.008 132 I CA -2.426 58.902 61.300 0.046 0.000 1.226 132 I CB 1.194 39.211 38.000 0.028 0.000 1.371 132 I HN 0.185 nan 8.210 nan 0.000 0.468 133 P HA 0.128 nan 4.420 nan 0.000 0.274 133 P C 0.598 177.907 177.300 0.015 0.000 1.237 133 P CA 0.015 63.138 63.100 0.038 0.000 0.793 133 P CB 0.888 32.596 31.700 0.013 0.000 0.977 134 G N 1.538 110.355 108.800 0.028 0.000 2.379 134 G HA2 -0.278 3.684 3.960 0.004 0.000 0.297 134 G HA3 -0.278 3.684 3.960 0.004 0.000 0.297 134 G C 0.756 175.663 174.900 0.012 0.000 1.004 134 G CA 0.451 45.561 45.100 0.018 0.000 0.921 134 G HN 0.507 nan 8.290 nan 0.000 0.511 135 L N -1.063 120.169 121.223 0.015 0.000 2.141 135 L HA -0.098 4.244 4.340 0.004 0.000 0.209 135 L C 2.925 179.802 176.870 0.011 0.000 1.094 135 L CA 1.107 55.954 54.840 0.011 0.000 0.763 135 L CB -0.421 41.646 42.059 0.013 0.000 0.908 135 L HN 0.327 nan 8.230 nan 0.000 0.437 136 V N 0.430 120.352 119.914 0.014 0.000 2.237 136 V HA -0.255 3.867 4.120 0.004 0.000 0.245 136 V C 2.564 178.665 176.094 0.011 0.000 1.046 136 V CA 2.108 64.416 62.300 0.013 0.000 1.007 136 V CB -0.609 31.223 31.823 0.015 0.000 0.638 136 V HN 0.589 nan 8.190 nan 0.000 0.445 137 E N 0.244 120.452 120.200 0.012 0.000 2.204 137 E HA -0.208 4.144 4.350 0.004 0.000 0.194 137 E C 2.270 178.874 176.600 0.007 0.000 0.989 137 E CA 1.008 57.414 56.400 0.010 0.000 0.824 137 E CB -0.574 29.133 29.700 0.011 0.000 0.756 137 E HN 0.558 nan 8.360 nan 0.000 0.477 138 L N 1.125 122.352 121.223 0.006 0.000 1.990 138 L HA -0.161 4.181 4.340 0.004 0.000 0.213 138 L C 1.234 178.107 176.870 0.004 0.000 1.072 138 L CA 1.859 56.701 54.840 0.004 0.000 0.755 138 L CB -0.905 41.156 42.059 0.003 0.000 0.889 138 L HN 0.389 nan 8.230 nan 0.000 0.432 139 G N 0.000 108.803 108.800 0.005 0.000 5.446 139 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 139 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 139 G CA 0.000 45.103 45.100 0.005 0.000 0.502 139 G HN 0.000 nan 8.290 nan 0.000 0.925