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 2e7s_1_L DATA FIRST_RESID 31 DATA SEQUENCE LEEQLNKSLK TIASQKAAIE NYNQLKEDYN TLKRELSDRD DEVKRLREDI DATA SEQUENCE AKENELRTKA EEEADKLNKE VEDLTASLFD EANNLVADAR XEKYAIEILN DATA SEQUENCE KRLTEQLREK DXLL 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 31 L HA 0.000 nan 4.340 nan 0.000 0.249 31 L C 0.000 176.870 176.870 -0.001 0.000 1.165 31 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 31 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 32 E N -0.078 120.122 120.200 -0.001 0.000 2.463 32 E HA -0.242 4.108 4.350 -0.000 0.000 0.201 32 E C 1.373 177.973 176.600 -0.000 0.000 1.045 32 E CA 1.278 57.678 56.400 -0.000 0.000 0.872 32 E CB -0.044 29.655 29.700 -0.000 0.000 0.797 32 E HN 0.552 nan 8.360 nan 0.000 0.538 33 E N 1.365 121.565 120.200 -0.001 0.000 2.150 33 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 33 E C 1.973 178.573 176.600 -0.001 0.000 0.985 33 E CA 1.469 57.869 56.400 -0.001 0.000 0.814 33 E CB 0.058 29.758 29.700 -0.001 0.000 0.752 33 E HN 0.509 nan 8.360 nan 0.000 0.466 34 Q N -0.827 118.973 119.800 -0.001 0.000 2.304 34 Q HA 0.021 4.361 4.340 -0.000 0.000 0.204 34 Q C 1.846 177.845 176.000 -0.001 0.000 0.936 34 Q CA 0.360 56.162 55.803 -0.001 0.000 0.878 34 Q CB -0.064 28.674 28.738 -0.001 0.000 0.983 34 Q HN 0.339 nan 8.270 nan 0.000 0.516 35 L N 1.449 122.671 121.223 -0.001 0.000 2.549 35 L HA -0.074 4.266 4.340 -0.000 0.000 0.230 35 L C 1.319 178.189 176.870 -0.001 0.000 1.162 35 L CA 1.324 56.163 54.840 -0.001 0.000 0.834 35 L CB -0.405 41.653 42.059 -0.001 0.000 0.947 35 L HN 0.258 nan 8.230 nan 0.000 0.452 36 N N -0.645 118.054 118.700 -0.001 0.000 2.607 36 N HA -0.080 4.660 4.740 -0.000 0.000 0.207 36 N C 1.666 177.176 175.510 -0.000 0.000 1.040 36 N CA 0.670 53.720 53.050 -0.000 0.000 0.947 36 N CB 0.081 38.568 38.487 -0.000 0.000 1.293 36 N HN 0.270 nan 8.380 nan 0.000 0.446 37 K N 1.368 121.767 120.400 -0.001 0.000 2.281 37 K HA -0.095 4.225 4.320 -0.000 0.000 0.203 37 K C 1.869 178.469 176.600 -0.001 0.000 1.046 37 K CA 1.406 57.693 56.287 -0.001 0.000 0.938 37 K CB 0.050 32.549 32.500 -0.001 0.000 0.737 37 K HN 0.228 nan 8.250 nan 0.000 0.458 38 S N 0.943 116.642 115.700 -0.001 0.000 2.345 38 S HA -0.180 4.290 4.470 -0.000 0.000 0.220 38 S C 1.970 176.569 174.600 -0.001 0.000 1.031 38 S CA 0.947 59.147 58.200 -0.002 0.000 0.996 38 S CB -0.581 62.618 63.200 -0.002 0.000 0.882 38 S HN 0.324 nan 8.310 nan 0.000 0.445 39 L N 1.955 123.178 121.223 -0.001 0.000 2.187 39 L HA 0.045 4.385 4.340 -0.000 0.000 0.213 39 L C 2.371 179.241 176.870 0.000 0.000 1.100 39 L CA 2.001 56.841 54.840 -0.000 0.000 0.765 39 L CB -0.745 41.314 42.059 0.000 0.000 0.904 39 L HN 0.402 nan 8.230 nan 0.000 0.437 40 K N -1.479 118.921 120.400 0.000 0.000 2.217 40 K HA -0.068 4.252 4.320 -0.000 0.000 0.202 40 K C 1.644 178.244 176.600 0.000 0.000 1.051 40 K CA 1.983 58.270 56.287 0.000 0.000 0.952 40 K CB -0.290 32.210 32.500 0.000 0.000 0.736 40 K HN 0.330 nan 8.250 nan 0.000 0.453 41 T N 0.688 115.242 114.554 -0.001 0.000 3.044 41 T HA 0.133 4.483 4.350 -0.000 0.000 0.255 41 T C 1.176 175.875 174.700 -0.002 0.000 1.073 41 T CA 0.317 62.416 62.100 -0.001 0.000 1.125 41 T CB 0.075 68.941 68.868 -0.002 0.000 0.908 41 T HN 0.047 nan 8.240 nan 0.000 0.480 42 I N 1.782 122.351 120.570 -0.001 0.000 3.001 42 I HA 0.136 4.306 4.170 -0.000 0.000 0.268 42 I C 2.359 178.476 176.117 0.000 0.000 1.267 42 I CA 0.259 61.559 61.300 -0.001 0.000 1.472 42 I CB -1.451 36.548 38.000 -0.001 0.000 1.089 42 I HN 0.165 nan 8.210 nan 0.000 0.468 43 A N 0.414 123.235 122.820 0.001 0.000 2.063 43 A HA -0.022 4.298 4.320 -0.000 0.000 0.211 43 A C 2.396 179.982 177.584 0.004 0.000 1.177 43 A CA 1.032 53.071 52.037 0.003 0.000 0.759 43 A CB -0.256 18.746 19.000 0.003 0.000 0.857 43 A HN 0.437 nan 8.150 nan 0.000 0.468 44 S N -0.441 115.261 115.700 0.002 0.000 2.425 44 S HA -0.113 4.357 4.470 -0.000 0.000 0.225 44 S C 1.826 176.427 174.600 0.002 0.000 1.024 44 S CA 1.011 59.212 58.200 0.003 0.000 0.951 44 S CB -0.362 62.839 63.200 0.001 0.000 0.796 44 S HN 0.609 nan 8.310 nan 0.000 0.498 45 Q N 0.776 120.575 119.800 -0.001 0.000 2.137 45 Q HA 0.061 4.401 4.340 -0.000 0.000 0.198 45 Q C 2.220 178.221 176.000 0.000 0.000 0.960 45 Q CA 1.006 56.807 55.803 -0.003 0.000 0.847 45 Q CB -0.179 28.555 28.738 -0.006 0.000 0.915 45 Q HN 0.478 nan 8.270 nan 0.000 0.448 46 K N 0.898 121.299 120.400 0.003 0.000 2.228 46 K HA -0.017 4.303 4.320 -0.000 0.000 0.202 46 K C 1.723 178.331 176.600 0.012 0.000 1.051 46 K CA 1.086 57.377 56.287 0.007 0.000 0.960 46 K CB 0.082 32.586 32.500 0.006 0.000 0.743 46 K HN 0.134 nan 8.250 nan 0.000 0.458 47 A N 1.028 123.855 122.820 0.012 0.000 1.898 47 A HA 0.115 4.435 4.320 -0.000 0.000 0.214 47 A C 2.361 179.959 177.584 0.024 0.000 1.183 47 A CA 1.347 53.393 52.037 0.016 0.000 0.622 47 A CB -0.556 18.451 19.000 0.013 0.000 0.824 47 A HN 0.377 nan 8.150 nan 0.000 0.444 48 A N 0.490 123.323 122.820 0.021 0.000 1.851 48 A HA -0.151 4.168 4.320 -0.000 0.000 0.216 48 A C 2.090 179.705 177.584 0.050 0.000 1.195 48 A CA 1.714 53.769 52.037 0.029 0.000 0.622 48 A CB -0.757 18.251 19.000 0.012 0.000 0.831 48 A HN 0.481 nan 8.150 nan 0.000 0.444 49 I N -0.567 120.024 120.570 0.035 0.000 2.361 49 I HA -0.253 3.917 4.170 -0.000 0.000 0.251 49 I C 2.558 178.721 176.117 0.077 0.000 1.133 49 I CA 1.696 63.028 61.300 0.053 0.000 1.413 49 I CB -0.401 37.612 38.000 0.021 0.000 1.073 49 I HN 0.585 nan 8.210 nan 0.000 0.424 50 E N 1.340 121.571 120.200 0.050 0.000 2.085 50 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 50 E C 1.956 178.586 176.600 0.051 0.000 0.994 50 E CA 1.351 57.777 56.400 0.043 0.000 0.801 50 E CB 0.040 29.756 29.700 0.027 0.000 0.743 50 E HN 0.409 nan 8.360 nan 0.000 0.453 51 N N -0.239 118.495 118.700 0.057 0.000 2.084 51 N HA -0.184 4.556 4.740 -0.000 0.000 0.190 51 N C 1.636 177.185 175.510 0.065 0.000 1.030 51 N CA 1.143 54.224 53.050 0.052 0.000 0.849 51 N CB -0.530 37.989 38.487 0.054 0.000 1.012 51 N HN 0.293 nan 8.380 nan 0.000 0.423 52 Y N 2.165 122.454 120.300 -0.018 0.000 2.114 52 Y HA -0.128 4.422 4.550 -0.000 0.000 0.284 52 Y C 1.983 177.866 175.900 -0.029 0.000 1.143 52 Y CA 1.624 59.706 58.100 -0.030 0.000 1.135 52 Y CB -0.458 37.979 38.460 -0.038 0.000 0.980 52 Y HN 0.086 nan 8.280 nan 0.000 0.499 53 N N 0.329 119.101 118.700 0.119 0.000 2.272 53 N HA -0.188 4.552 4.740 -0.000 0.000 0.185 53 N C 1.657 177.140 175.510 -0.045 0.000 1.014 53 N CA 1.670 54.737 53.050 0.027 0.000 0.870 53 N CB -0.343 38.192 38.487 0.080 0.000 0.975 53 N HN 0.628 nan 8.380 nan 0.000 0.433 54 Q N 0.079 119.859 119.800 -0.032 0.000 2.083 54 Q HA -0.038 4.302 4.340 -0.000 0.000 0.198 54 Q C 2.042 178.001 176.000 -0.069 0.000 0.969 54 Q CA 0.716 56.499 55.803 -0.034 0.000 0.838 54 Q CB -0.085 28.644 28.738 -0.014 0.000 0.900 54 Q HN 0.204 nan 8.270 nan 0.000 0.436 55 L N 1.142 122.292 121.223 -0.122 0.000 2.044 55 L HA -0.121 4.219 4.340 -0.000 0.000 0.205 55 L C 2.050 178.803 176.870 -0.194 0.000 1.075 55 L CA 1.637 56.389 54.840 -0.147 0.000 0.747 55 L CB -0.185 41.763 42.059 -0.184 0.000 0.903 55 L HN -0.066 nan 8.230 nan 0.000 0.435 56 K N 0.041 120.210 120.400 -0.386 0.000 2.519 56 K HA -0.197 4.123 4.320 -0.000 0.000 0.196 56 K C 1.898 178.440 176.600 -0.097 0.000 1.041 56 K CA 1.278 57.344 56.287 -0.368 0.000 0.954 56 K CB -0.176 31.997 32.500 -0.546 0.000 0.774 56 K HN 0.588 nan 8.250 nan 0.000 0.480 57 E N -0.375 119.787 120.200 -0.062 0.000 2.140 57 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 57 E C 0.620 177.232 176.600 0.019 0.000 0.973 57 E CA 0.671 57.067 56.400 -0.006 0.000 0.829 57 E CB 0.174 29.866 29.700 -0.012 0.000 0.781 57 E HN 0.321 nan 8.360 nan 0.000 0.466 58 D N -0.165 120.243 120.400 0.012 0.000 2.312 58 D HA -0.126 4.514 4.640 -0.000 0.000 0.211 58 D C 1.343 177.679 176.300 0.061 0.000 0.964 58 D CA 0.535 54.548 54.000 0.022 0.000 0.877 58 D CB -0.047 40.758 40.800 0.009 0.000 0.924 58 D HN 0.313 nan 8.370 nan 0.000 0.515 59 Y N 1.790 122.044 120.300 -0.076 0.000 2.153 59 Y HA -0.101 4.449 4.550 -0.000 0.000 0.289 59 Y C 1.982 177.854 175.900 -0.047 0.000 1.119 59 Y CA 1.203 59.263 58.100 -0.068 0.000 1.116 59 Y CB -0.127 38.275 38.460 -0.097 0.000 1.004 59 Y HN -0.187 nan 8.280 nan 0.000 0.501 60 N N -0.112 118.708 118.700 0.200 0.000 2.061 60 N HA -0.204 4.536 4.740 -0.000 0.000 0.193 60 N C 1.748 177.238 175.510 -0.033 0.000 1.030 60 N CA 2.155 55.246 53.050 0.068 0.000 0.856 60 N CB -0.865 37.677 38.487 0.092 0.000 1.023 60 N HN 0.408 nan 8.380 nan 0.000 0.424 61 T N 2.666 117.211 114.554 -0.014 0.000 2.624 61 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 61 T C 2.095 176.758 174.700 -0.062 0.000 1.041 61 T CA 1.003 63.085 62.100 -0.029 0.000 1.159 61 T CB -0.306 68.552 68.868 -0.016 0.000 0.863 61 T HN 0.167 nan 8.240 nan 0.000 0.434 62 L N 0.271 121.438 121.223 -0.094 0.000 2.005 62 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 62 L C 2.735 179.513 176.870 -0.154 0.000 1.072 62 L CA 1.588 56.358 54.840 -0.117 0.000 0.744 62 L CB -0.631 41.349 42.059 -0.132 0.000 0.895 62 L HN 0.246 nan 8.230 nan 0.000 0.433 63 K N 0.832 121.081 120.400 -0.251 0.000 2.044 63 K HA -0.217 4.103 4.320 -0.000 0.000 0.210 63 K C 2.142 178.667 176.600 -0.125 0.000 1.049 63 K CA 1.871 58.016 56.287 -0.236 0.000 0.927 63 K CB -0.063 32.225 32.500 -0.353 0.000 0.713 63 K HN 0.311 nan 8.250 nan 0.000 0.443 64 R N -0.239 120.206 120.500 -0.093 0.000 2.323 64 R HA -0.044 4.296 4.340 -0.000 0.000 0.198 64 R C 1.507 177.779 176.300 -0.046 0.000 0.988 64 R CA 1.253 57.322 56.100 -0.053 0.000 1.041 64 R CB 0.035 30.316 30.300 -0.031 0.000 0.926 64 R HN 0.312 nan 8.270 nan 0.000 0.476 65 E N 0.457 120.623 120.200 -0.057 0.000 2.372 65 E HA -0.007 4.343 4.350 -0.000 0.000 0.201 65 E C 1.616 178.188 176.600 -0.046 0.000 0.938 65 E CA -0.101 56.272 56.400 -0.044 0.000 0.944 65 E CB 0.246 29.920 29.700 -0.043 0.000 0.937 65 E HN 0.283 nan 8.360 nan 0.000 0.495 66 L N 0.548 121.734 121.223 -0.061 0.000 2.049 66 L HA -0.007 4.333 4.340 -0.000 0.000 0.203 66 L C 2.312 179.154 176.870 -0.046 0.000 1.074 66 L CA 1.804 56.610 54.840 -0.057 0.000 0.749 66 L CB -0.652 41.361 42.059 -0.077 0.000 0.907 66 L HN 0.020 nan 8.230 nan 0.000 0.439 67 S N -0.787 114.883 115.700 -0.049 0.000 2.441 67 S HA -0.231 4.239 4.470 -0.000 0.000 0.242 67 S C 1.610 176.193 174.600 -0.027 0.000 1.018 67 S CA 1.792 59.970 58.200 -0.036 0.000 0.988 67 S CB -0.584 62.596 63.200 -0.034 0.000 0.778 67 S HN 0.613 nan 8.310 nan 0.000 0.498 68 D N 0.073 120.457 120.400 -0.027 0.000 2.271 68 D HA 0.089 4.729 4.640 -0.000 0.000 0.206 68 D C 2.197 178.486 176.300 -0.019 0.000 0.967 68 D CA 0.310 54.297 54.000 -0.021 0.000 0.867 68 D CB -0.040 40.748 40.800 -0.020 0.000 0.960 68 D HN 0.267 nan 8.370 nan 0.000 0.509 69 R N 0.816 121.302 120.500 -0.023 0.000 2.073 69 R HA -0.044 4.296 4.340 -0.000 0.000 0.229 69 R C 1.386 177.675 176.300 -0.017 0.000 1.120 69 R CA 0.815 56.903 56.100 -0.020 0.000 0.967 69 R CB -0.600 29.686 30.300 -0.022 0.000 0.862 69 R HN 0.150 nan 8.270 nan 0.000 0.436 70 D N 0.686 121.074 120.400 -0.020 0.000 2.264 70 D HA -0.128 4.512 4.640 -0.000 0.000 0.208 70 D C 1.477 177.768 176.300 -0.014 0.000 0.966 70 D CA 0.852 54.842 54.000 -0.017 0.000 0.864 70 D CB -0.133 40.656 40.800 -0.018 0.000 0.933 70 D HN 0.195 nan 8.370 nan 0.000 0.499 71 D N 0.523 120.914 120.400 -0.015 0.000 2.149 71 D HA -0.165 4.475 4.640 -0.000 0.000 0.201 71 D C 1.728 178.022 176.300 -0.010 0.000 0.972 71 D CA 0.806 54.799 54.000 -0.012 0.000 0.835 71 D CB 0.166 40.959 40.800 -0.013 0.000 0.966 71 D HN 0.295 nan 8.370 nan 0.000 0.476 72 E N -0.142 120.051 120.200 -0.011 0.000 2.158 72 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 72 E C 2.225 178.820 176.600 -0.009 0.000 0.982 72 E CA 0.306 56.700 56.400 -0.010 0.000 0.823 72 E CB 0.300 29.994 29.700 -0.010 0.000 0.766 72 E HN 0.047 nan 8.360 nan 0.000 0.468 73 V N 1.647 121.555 119.914 -0.010 0.000 2.594 73 V HA -0.241 3.879 4.120 -0.000 0.000 0.253 73 V C 2.387 178.477 176.094 -0.007 0.000 1.069 73 V CA 1.931 64.226 62.300 -0.009 0.000 1.082 73 V CB -0.440 31.378 31.823 -0.010 0.000 0.680 73 V HN 0.260 nan 8.190 nan 0.000 0.469 74 K N 0.278 120.674 120.400 -0.008 0.000 1.973 74 K HA -0.171 4.149 4.320 -0.000 0.000 0.210 74 K C 2.406 179.002 176.600 -0.006 0.000 1.045 74 K CA 1.372 57.655 56.287 -0.006 0.000 0.937 74 K CB -0.177 32.319 32.500 -0.006 0.000 0.721 74 K HN 0.311 nan 8.250 nan 0.000 0.438 75 R N 0.629 121.126 120.500 -0.006 0.000 2.136 75 R HA -0.196 4.144 4.340 -0.000 0.000 0.242 75 R C 2.477 178.774 176.300 -0.005 0.000 1.131 75 R CA 2.223 58.320 56.100 -0.005 0.000 0.937 75 R CB -0.738 29.559 30.300 -0.006 0.000 0.863 75 R HN 0.279 nan 8.270 nan 0.000 0.435 76 L N -0.287 120.932 121.223 -0.006 0.000 2.005 76 L HA -0.107 4.233 4.340 -0.000 0.000 0.207 76 L C 2.659 179.526 176.870 -0.005 0.000 1.072 76 L CA 1.112 55.949 54.840 -0.005 0.000 0.744 76 L CB -0.510 41.545 42.059 -0.006 0.000 0.895 76 L HN 0.094 nan 8.230 nan 0.000 0.433 77 R N 0.844 121.341 120.500 -0.005 0.000 2.133 77 R HA -0.236 4.104 4.340 -0.000 0.000 0.247 77 R C 2.176 178.474 176.300 -0.004 0.000 1.151 77 R CA 2.161 58.258 56.100 -0.005 0.000 0.971 77 R CB -0.274 30.023 30.300 -0.005 0.000 0.866 77 R HN 0.698 nan 8.270 nan 0.000 0.447 78 E N -1.637 118.561 120.200 -0.004 0.000 2.140 78 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 78 E C 0.964 177.562 176.600 -0.003 0.000 0.973 78 E CA 0.826 57.224 56.400 -0.003 0.000 0.829 78 E CB -0.273 29.425 29.700 -0.003 0.000 0.781 78 E HN 0.140 nan 8.360 nan 0.000 0.466 79 D N 0.808 121.206 120.400 -0.004 0.000 2.393 79 D HA -0.078 4.562 4.640 -0.000 0.000 0.220 79 D C 1.561 177.859 176.300 -0.003 0.000 0.974 79 D CA 0.810 54.808 54.000 -0.003 0.000 0.931 79 D CB 0.067 40.864 40.800 -0.004 0.000 0.889 79 D HN 0.360 nan 8.370 nan 0.000 0.512 80 I N -0.390 120.178 120.570 -0.003 0.000 2.681 80 I HA -0.033 4.137 4.170 -0.000 0.000 0.247 80 I C 2.295 178.411 176.117 -0.003 0.000 1.091 80 I CA 0.455 61.753 61.300 -0.003 0.000 1.442 80 I CB -0.186 37.812 38.000 -0.003 0.000 1.219 80 I HN -0.078 nan 8.210 nan 0.000 0.451 81 A N 0.931 123.749 122.820 -0.003 0.000 1.978 81 A HA -0.264 4.056 4.320 -0.000 0.000 0.220 81 A C 2.307 179.890 177.584 -0.002 0.000 1.170 81 A CA 1.842 53.878 52.037 -0.003 0.000 0.636 81 A CB -0.558 18.440 19.000 -0.002 0.000 0.810 81 A HN 0.347 nan 8.150 nan 0.000 0.448 82 K N -0.191 120.208 120.400 -0.002 0.000 2.097 82 K HA -0.188 4.132 4.320 -0.000 0.000 0.206 82 K C 1.812 178.411 176.600 -0.002 0.000 1.049 82 K CA 1.721 58.007 56.287 -0.002 0.000 0.933 82 K CB -0.129 32.370 32.500 -0.002 0.000 0.717 82 K HN 0.674 nan 8.250 nan 0.000 0.442 83 E N 0.123 120.321 120.200 -0.002 0.000 2.033 83 E HA -0.069 4.281 4.350 -0.000 0.000 0.189 83 E C 1.562 178.161 176.600 -0.002 0.000 0.979 83 E CA 0.617 57.016 56.400 -0.002 0.000 0.802 83 E CB -0.028 29.671 29.700 -0.003 0.000 0.763 83 E HN 0.333 nan 8.360 nan 0.000 0.449 84 N N 1.234 119.933 118.700 -0.002 0.000 2.651 84 N HA -0.182 4.558 4.740 -0.000 0.000 0.193 84 N C 1.394 176.903 175.510 -0.002 0.000 1.149 84 N CA 0.814 53.863 53.050 -0.002 0.000 0.933 84 N CB 0.037 38.523 38.487 -0.002 0.000 0.974 84 N HN 0.370 nan 8.380 nan 0.000 0.448 85 E N 0.530 120.729 120.200 -0.002 0.000 2.132 85 E HA 0.089 4.439 4.350 -0.000 0.000 0.193 85 E C 1.583 178.182 176.600 -0.002 0.000 0.951 85 E CA -0.004 56.395 56.400 -0.002 0.000 0.843 85 E CB 0.200 29.899 29.700 -0.002 0.000 0.807 85 E HN 0.191 nan 8.360 nan 0.000 0.467 86 L N 0.667 121.889 121.223 -0.002 0.000 2.554 86 L HA 0.085 4.425 4.340 -0.000 0.000 0.226 86 L C 2.356 179.225 176.870 -0.002 0.000 1.137 86 L CA 0.270 55.109 54.840 -0.002 0.000 0.863 86 L CB -0.063 41.995 42.059 -0.002 0.000 0.985 86 L HN 0.058 nan 8.230 nan 0.000 0.451 87 R N -0.909 119.589 120.500 -0.002 0.000 2.112 87 R HA 0.007 4.347 4.340 -0.000 0.000 0.216 87 R C 2.175 178.473 176.300 -0.002 0.000 1.080 87 R CA 1.228 57.327 56.100 -0.002 0.000 0.996 87 R CB -0.254 30.044 30.300 -0.002 0.000 0.902 87 R HN 0.195 nan 8.270 nan 0.000 0.449 88 T N 1.270 115.823 114.554 -0.002 0.000 2.857 88 T HA -0.061 4.289 4.350 -0.000 0.000 0.266 88 T C 1.657 176.355 174.700 -0.002 0.000 1.048 88 T CA 1.013 63.112 62.100 -0.002 0.000 1.139 88 T CB 0.026 68.893 68.868 -0.002 0.000 0.874 88 T HN 0.164 nan 8.240 nan 0.000 0.455 89 K N 0.954 121.352 120.400 -0.002 0.000 2.147 89 K HA 0.077 4.397 4.320 -0.000 0.000 0.205 89 K C 2.300 178.899 176.600 -0.002 0.000 1.049 89 K CA 1.012 57.298 56.287 -0.002 0.000 0.936 89 K CB -0.130 32.369 32.500 -0.001 0.000 0.722 89 K HN 0.271 nan 8.250 nan 0.000 0.446 90 A N 0.611 123.430 122.820 -0.002 0.000 2.208 90 A HA -0.054 4.266 4.320 -0.000 0.000 0.209 90 A C 1.451 179.033 177.584 -0.002 0.000 1.161 90 A CA 0.801 52.837 52.037 -0.002 0.000 0.782 90 A CB -0.004 18.994 19.000 -0.002 0.000 0.816 90 A HN 0.253 nan 8.150 nan 0.000 0.477 91 E N -0.597 119.602 120.200 -0.002 0.000 2.175 91 E HA -0.038 4.312 4.350 -0.000 0.000 0.195 91 E C 1.663 178.262 176.600 -0.003 0.000 0.934 91 E CA 0.436 56.834 56.400 -0.003 0.000 0.870 91 E CB 0.008 29.707 29.700 -0.003 0.000 0.838 91 E HN 0.667 nan 8.360 nan 0.000 0.474 92 E N 1.339 121.538 120.200 -0.002 0.000 2.077 92 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 92 E C 1.846 178.445 176.600 -0.002 0.000 0.989 92 E CA 0.963 57.362 56.400 -0.002 0.000 0.800 92 E CB 0.005 29.704 29.700 -0.002 0.000 0.746 92 E HN 0.186 nan 8.360 nan 0.000 0.452 93 E N 0.152 120.351 120.200 -0.002 0.000 2.482 93 E HA -0.026 4.324 4.350 -0.000 0.000 0.196 93 E C 1.622 178.221 176.600 -0.002 0.000 1.047 93 E CA 0.434 56.833 56.400 -0.001 0.000 0.869 93 E CB 0.155 29.854 29.700 -0.001 0.000 0.836 93 E HN 0.211 nan 8.360 nan 0.000 0.520 94 A N 0.690 123.509 122.820 -0.002 0.000 2.030 94 A HA -0.082 4.238 4.320 -0.000 0.000 0.215 94 A C 1.914 179.496 177.584 -0.003 0.000 1.164 94 A CA 0.927 52.962 52.037 -0.003 0.000 0.697 94 A CB 0.020 19.018 19.000 -0.003 0.000 0.827 94 A HN 0.284 nan 8.150 nan 0.000 0.457 95 D N 0.034 120.432 120.400 -0.003 0.000 2.216 95 D HA -0.102 4.538 4.640 -0.000 0.000 0.208 95 D C 1.698 177.996 176.300 -0.003 0.000 0.960 95 D CA 0.936 54.934 54.000 -0.003 0.000 0.861 95 D CB -0.115 40.684 40.800 -0.003 0.000 0.985 95 D HN 0.435 nan 8.370 nan 0.000 0.493 96 K N 0.250 120.649 120.400 -0.002 0.000 2.585 96 K HA -0.041 4.279 4.320 -0.000 0.000 0.194 96 K C 1.533 178.132 176.600 -0.001 0.000 1.037 96 K CA 0.522 56.808 56.287 -0.001 0.000 0.964 96 K CB 0.093 32.593 32.500 -0.001 0.000 0.787 96 K HN 0.252 nan 8.250 nan 0.000 0.488 97 L N -1.183 120.039 121.223 -0.002 0.000 2.840 97 L HA 0.132 4.472 4.340 -0.000 0.000 0.249 97 L C 1.296 178.164 176.870 -0.003 0.000 1.119 97 L CA -0.235 54.604 54.840 -0.002 0.000 0.930 97 L CB -0.023 42.035 42.059 -0.002 0.000 1.295 97 L HN 0.030 nan 8.230 nan 0.000 0.534 98 N N 0.609 119.307 118.700 -0.004 0.000 2.463 98 N HA -0.028 4.712 4.740 -0.000 0.000 0.181 98 N C 1.363 176.869 175.510 -0.006 0.000 1.078 98 N CA 0.689 53.735 53.050 -0.006 0.000 0.902 98 N CB 0.435 38.918 38.487 -0.007 0.000 0.970 98 N HN 0.229 nan 8.380 nan 0.000 0.451 99 K N 0.506 120.904 120.400 -0.004 0.000 2.335 99 K HA 0.049 4.369 4.320 -0.000 0.000 0.195 99 K C 1.509 178.109 176.600 -0.001 0.000 1.058 99 K CA 0.244 56.529 56.287 -0.003 0.000 0.988 99 K CB 0.032 32.531 32.500 -0.002 0.000 0.880 99 K HN 0.012 nan 8.250 nan 0.000 0.513 100 E N 1.271 121.471 120.200 0.000 0.000 2.338 100 E HA -0.068 4.282 4.350 -0.000 0.000 0.197 100 E C 1.373 177.975 176.600 0.003 0.000 1.007 100 E CA 0.643 57.045 56.400 0.003 0.000 0.849 100 E CB 0.093 29.794 29.700 0.003 0.000 0.774 100 E HN -0.045 nan 8.360 nan 0.000 0.506 101 V N -0.098 119.816 119.914 0.000 0.000 3.085 101 V HA 0.028 4.148 4.120 -0.000 0.000 0.245 101 V C 2.127 178.219 176.094 -0.005 0.000 1.114 101 V CA 1.109 63.409 62.300 -0.001 0.000 1.108 101 V CB -0.112 31.708 31.823 -0.004 0.000 0.798 101 V HN 0.279 nan 8.190 nan 0.000 0.471 102 E N 0.226 120.422 120.200 -0.007 0.000 2.347 102 E HA -0.203 4.147 4.350 -0.000 0.000 0.196 102 E C 1.190 177.787 176.600 -0.005 0.000 1.008 102 E CA 1.090 57.483 56.400 -0.013 0.000 0.852 102 E CB 0.184 29.876 29.700 -0.013 0.000 0.783 102 E HN 0.598 nan 8.360 nan 0.000 0.505 103 D N -0.124 120.278 120.400 0.003 0.000 2.379 103 D HA 0.014 4.654 4.640 -0.000 0.000 0.218 103 D C 2.036 178.349 176.300 0.021 0.000 1.006 103 D CA 0.066 54.074 54.000 0.012 0.000 0.893 103 D CB 0.156 40.963 40.800 0.011 0.000 1.019 103 D HN 0.223 nan 8.370 nan 0.000 0.503 104 L N 0.869 122.103 121.223 0.018 0.000 1.988 104 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 104 L C 2.470 179.363 176.870 0.038 0.000 1.071 104 L CA 1.210 56.065 54.840 0.025 0.000 0.744 104 L CB -0.804 41.266 42.059 0.019 0.000 0.893 104 L HN 0.001 nan 8.230 nan 0.000 0.433 105 T N 0.142 114.711 114.554 0.025 0.000 2.649 105 T HA -0.292 4.058 4.350 -0.000 0.000 0.268 105 T C 1.863 176.595 174.700 0.053 0.000 1.036 105 T CA 1.715 63.829 62.100 0.023 0.000 1.157 105 T CB -0.272 68.582 68.868 -0.023 0.000 0.861 105 T HN 0.491 nan 8.240 nan 0.000 0.445 106 A N 0.506 123.350 122.820 0.041 0.000 1.845 106 A HA -0.079 4.241 4.320 -0.000 0.000 0.215 106 A C 2.606 180.271 177.584 0.135 0.000 1.195 106 A CA 2.199 54.281 52.037 0.076 0.000 0.616 106 A CB -1.224 17.801 19.000 0.041 0.000 0.832 106 A HN 0.446 nan 8.150 nan 0.000 0.443 107 S N -0.674 115.078 115.700 0.086 0.000 2.348 107 S HA -0.116 4.354 4.470 -0.000 0.000 0.221 107 S C 1.964 176.616 174.600 0.087 0.000 1.033 107 S CA 1.299 59.543 58.200 0.073 0.000 1.010 107 S CB -0.444 62.782 63.200 0.044 0.000 0.891 107 S HN 0.469 nan 8.310 nan 0.000 0.442 108 L N 0.596 121.873 121.223 0.090 0.000 2.129 108 L HA -0.115 4.225 4.340 -0.000 0.000 0.212 108 L C 1.949 178.904 176.870 0.141 0.000 1.087 108 L CA 1.990 56.885 54.840 0.091 0.000 0.757 108 L CB -1.263 40.846 42.059 0.083 0.000 0.896 108 L HN 0.456 nan 8.230 nan 0.000 0.434 109 F N 1.245 121.195 119.950 0.000 0.000 2.163 109 F HA -0.181 4.346 4.527 -0.000 0.000 0.297 109 F C 2.277 178.077 175.800 -0.000 0.000 1.094 109 F CA 1.816 59.816 58.000 -0.000 0.000 1.290 109 F CB -0.359 38.641 39.000 -0.000 0.000 1.017 109 F HN 0.229 nan 8.300 nan 0.000 0.483 110 D N -0.141 120.280 120.400 0.036 0.000 2.178 110 D HA -0.162 4.478 4.640 -0.000 0.000 0.202 110 D C 2.030 178.276 176.300 -0.090 0.000 0.974 110 D CA 1.119 55.077 54.000 -0.070 0.000 0.841 110 D CB -0.077 40.729 40.800 0.010 0.000 0.953 110 D HN 0.165 nan 8.370 nan 0.000 0.478 111 E N 0.036 120.213 120.200 -0.038 0.000 2.118 111 E HA -0.143 4.207 4.350 -0.000 0.000 0.195 111 E C 2.028 178.590 176.600 -0.062 0.000 0.992 111 E CA 1.085 57.464 56.400 -0.035 0.000 0.804 111 E CB -0.473 29.225 29.700 -0.004 0.000 0.741 111 E HN 0.396 nan 8.360 nan 0.000 0.458 112 A N 1.444 124.209 122.820 -0.092 0.000 2.014 112 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 112 A C 1.902 179.391 177.584 -0.157 0.000 1.163 112 A CA 0.936 52.909 52.037 -0.107 0.000 0.652 112 A CB -0.303 18.632 19.000 -0.108 0.000 0.808 112 A HN 0.144 nan 8.150 nan 0.000 0.449 113 N N 0.957 119.523 118.700 -0.224 0.000 2.084 113 N HA -0.142 4.598 4.740 -0.000 0.000 0.190 113 N C 1.302 176.740 175.510 -0.120 0.000 1.030 113 N CA 1.470 54.393 53.050 -0.211 0.000 0.849 113 N CB -0.469 37.879 38.487 -0.232 0.000 1.012 113 N HN 0.511 nan 8.380 nan 0.000 0.423 114 N N 1.479 120.124 118.700 -0.091 0.000 2.084 114 N HA -0.136 4.604 4.740 -0.000 0.000 0.190 114 N C 1.948 177.429 175.510 -0.049 0.000 1.030 114 N CA 0.524 53.539 53.050 -0.058 0.000 0.849 114 N CB -0.577 37.885 38.487 -0.042 0.000 1.012 114 N HN 0.150 nan 8.380 nan 0.000 0.423 115 L N 1.696 122.889 121.223 -0.050 0.000 1.971 115 L HA -0.153 4.187 4.340 -0.000 0.000 0.215 115 L C 2.255 179.104 176.870 -0.035 0.000 1.072 115 L CA 1.451 56.270 54.840 -0.036 0.000 0.758 115 L CB -0.810 41.229 42.059 -0.034 0.000 0.889 115 L HN -0.102 nan 8.230 nan 0.000 0.433 116 V N 0.148 120.032 119.914 -0.049 0.000 2.282 116 V HA -0.356 3.764 4.120 -0.000 0.000 0.249 116 V C 2.751 178.824 176.094 -0.035 0.000 1.057 116 V CA 1.866 64.141 62.300 -0.041 0.000 1.032 116 V CB -1.607 30.181 31.823 -0.059 0.000 0.645 116 V HN 0.661 nan 8.190 nan 0.000 0.447 117 A N 0.114 122.907 122.820 -0.045 0.000 1.835 117 A HA -0.311 4.009 4.320 -0.000 0.000 0.215 117 A C 2.247 179.816 177.584 -0.025 0.000 1.199 117 A CA 1.969 53.982 52.037 -0.040 0.000 0.615 117 A CB -0.932 18.040 19.000 -0.046 0.000 0.838 117 A HN 0.576 nan 8.150 nan 0.000 0.444 118 D N 0.106 120.492 120.400 -0.022 0.000 2.190 118 D HA -0.118 4.522 4.640 -0.000 0.000 0.200 118 D C 1.979 178.279 176.300 0.000 0.000 0.992 118 D CA 1.507 55.501 54.000 -0.011 0.000 0.854 118 D CB -0.146 40.647 40.800 -0.012 0.000 0.936 118 D HN 0.338 nan 8.370 nan 0.000 0.462 119 A N 1.479 124.299 122.820 -0.000 0.000 1.825 119 A HA -0.083 4.237 4.320 -0.000 0.000 0.214 119 A C 1.562 179.165 177.584 0.031 0.000 1.206 119 A CA 0.660 52.704 52.037 0.012 0.000 0.609 119 A CB -0.272 18.732 19.000 0.006 0.000 0.851 119 A HN 0.113 nan 8.150 nan 0.000 0.445 123 K N 0.598 121.065 120.400 0.112 0.000 2.031 123 K HA -0.047 4.273 4.320 -0.000 0.000 0.205 123 K C 0.998 177.657 176.600 0.098 0.000 1.049 123 K CA 1.533 57.885 56.287 0.108 0.000 0.939 123 K CB -0.050 32.555 32.500 0.175 0.000 0.717 123 K HN 0.108 nan 8.250 nan 0.000 0.438 124 Y N 0.325 120.621 120.300 -0.006 0.000 2.365 124 Y HA 0.129 4.679 4.550 -0.000 0.000 0.293 124 Y C 2.224 178.121 175.900 -0.005 0.000 1.119 124 Y CA 0.656 58.753 58.100 -0.005 0.000 1.203 124 Y CB -0.397 38.060 38.460 -0.006 0.000 1.026 124 Y HN 0.180 nan 8.280 nan 0.000 0.549 125 A N -0.430 122.479 122.820 0.148 0.000 2.032 125 A HA -0.169 4.151 4.320 -0.000 0.000 0.221 125 A C 1.833 179.443 177.584 0.042 0.000 1.165 125 A CA 2.034 54.117 52.037 0.078 0.000 0.645 125 A CB -0.671 18.362 19.000 0.055 0.000 0.807 125 A HN 0.396 nan 8.150 nan 0.000 0.453 126 I N -1.993 118.594 120.570 0.028 0.000 4.139 126 I HA 0.084 4.254 4.170 -0.000 0.000 0.320 126 I C 1.934 178.032 176.117 -0.032 0.000 1.290 126 I CA 0.656 61.956 61.300 -0.001 0.000 1.253 126 I CB 0.067 38.065 38.000 -0.003 0.000 1.122 126 I HN 0.422 nan 8.210 nan 0.000 0.421 127 E N 0.981 121.140 120.200 -0.068 0.000 2.208 127 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 127 E C 2.290 178.821 176.600 -0.114 0.000 0.988 127 E CA 0.769 57.081 56.400 -0.147 0.000 0.828 127 E CB 0.193 29.687 29.700 -0.343 0.000 0.763 127 E HN 0.495 nan 8.360 nan 0.000 0.478 128 I N 0.443 120.982 120.570 -0.052 0.000 2.439 128 I HA -0.180 3.990 4.170 -0.000 0.000 0.251 128 I C 2.043 178.154 176.117 -0.010 0.000 1.139 128 I CA 0.447 61.741 61.300 -0.010 0.000 1.438 128 I CB 0.160 38.189 38.000 0.048 0.000 1.085 128 I HN 0.201 nan 8.210 nan 0.000 0.427 129 L N 1.300 122.518 121.223 -0.010 0.000 2.362 129 L HA -0.165 4.175 4.340 -0.000 0.000 0.219 129 L C 1.978 178.839 176.870 -0.016 0.000 1.134 129 L CA 1.462 56.297 54.840 -0.008 0.000 0.807 129 L CB -0.985 41.071 42.059 -0.005 0.000 0.927 129 L HN 0.371 nan 8.230 nan 0.000 0.447 130 N N -0.054 118.628 118.700 -0.029 0.000 2.178 130 N HA -0.162 4.578 4.740 -0.000 0.000 0.189 130 N C 1.697 177.190 175.510 -0.029 0.000 1.048 130 N CA 1.260 54.290 53.050 -0.032 0.000 0.855 130 N CB -0.045 38.415 38.487 -0.046 0.000 1.028 130 N HN 0.256 nan 8.380 nan 0.000 0.441 131 K N 0.686 121.064 120.400 -0.038 0.000 2.293 131 K HA -0.168 4.152 4.320 -0.000 0.000 0.204 131 K C 1.816 178.405 176.600 -0.018 0.000 1.045 131 K CA 1.287 57.555 56.287 -0.030 0.000 0.933 131 K CB -0.209 32.269 32.500 -0.036 0.000 0.736 131 K HN 0.430 nan 8.250 nan 0.000 0.463 132 R N 0.881 121.373 120.500 -0.014 0.000 2.328 132 R HA 0.009 4.349 4.340 -0.000 0.000 0.200 132 R C 1.097 177.393 176.300 -0.007 0.000 0.983 132 R CA 0.553 56.649 56.100 -0.007 0.000 1.062 132 R CB -0.019 30.279 30.300 -0.003 0.000 0.956 132 R HN 0.163 nan 8.270 nan 0.000 0.479 133 L N -0.426 120.791 121.223 -0.010 0.000 2.664 133 L HA 0.205 4.545 4.340 -0.000 0.000 0.233 133 L C 0.992 177.856 176.870 -0.010 0.000 1.113 133 L CA 0.108 54.942 54.840 -0.009 0.000 0.896 133 L CB 0.646 42.698 42.059 -0.011 0.000 1.163 133 L HN 0.169 nan 8.230 nan 0.000 0.497 134 T N -0.808 113.739 114.554 -0.011 0.000 2.983 134 T HA -0.025 4.325 4.350 -0.000 0.000 0.250 134 T C 1.599 176.294 174.700 -0.008 0.000 1.037 134 T CA 0.787 62.880 62.100 -0.011 0.000 1.142 134 T CB 0.198 69.058 68.868 -0.014 0.000 0.876 134 T HN 0.278 nan 8.240 nan 0.000 0.455 135 E N 1.153 121.349 120.200 -0.006 0.000 2.216 135 E HA -0.044 4.306 4.350 -0.000 0.000 0.192 135 E C 2.167 178.765 176.600 -0.003 0.000 0.988 135 E CA 0.436 56.834 56.400 -0.004 0.000 0.834 135 E CB 0.003 29.701 29.700 -0.002 0.000 0.772 135 E HN 0.445 nan 8.360 nan 0.000 0.479 136 Q N 0.676 120.474 119.800 -0.004 0.000 2.311 136 Q HA -0.016 4.324 4.340 -0.000 0.000 0.203 136 Q C 1.789 177.787 176.000 -0.003 0.000 0.954 136 Q CA 0.320 56.121 55.803 -0.003 0.000 0.885 136 Q CB 0.221 28.957 28.738 -0.003 0.000 0.963 136 Q HN 0.282 nan 8.270 nan 0.000 0.471 137 L N 0.335 121.555 121.223 -0.004 0.000 2.650 137 L HA 0.029 4.369 4.340 -0.000 0.000 0.235 137 L C 1.615 178.483 176.870 -0.004 0.000 1.149 137 L CA 0.386 55.223 54.840 -0.004 0.000 0.887 137 L CB 0.084 42.140 42.059 -0.005 0.000 1.021 137 L HN 0.166 nan 8.230 nan 0.000 0.441 138 R N -1.642 118.856 120.500 -0.003 0.000 2.412 138 R HA 0.087 4.427 4.340 -0.000 0.000 0.212 138 R C 1.403 177.702 176.300 -0.002 0.000 0.878 138 R CA 0.059 56.157 56.100 -0.002 0.000 1.022 138 R CB 0.434 30.733 30.300 -0.002 0.000 1.265 138 R HN 0.266 nan 8.270 nan 0.000 0.620 139 E N 0.778 120.977 120.200 -0.002 0.000 2.385 139 E HA -0.034 4.316 4.350 -0.000 0.000 0.194 139 E C 1.356 177.956 176.600 -0.001 0.000 1.013 139 E CA 0.534 56.934 56.400 -0.001 0.000 0.866 139 E CB 0.440 30.139 29.700 -0.001 0.000 0.832 139 E HN 0.043 nan 8.360 nan 0.000 0.500 140 K N 0.724 121.123 120.400 -0.002 0.000 2.358 140 K HA 0.035 4.355 4.320 -0.000 0.000 0.197 140 K C -0.141 176.458 176.600 -0.002 0.000 1.025 140 K CA 0.086 56.372 56.287 -0.002 0.000 1.104 140 K CB 0.571 33.070 32.500 -0.002 0.000 0.855 140 K HN -0.061 nan 8.250 nan 0.000 0.531 144 L N 0.000 121.222 121.223 -0.001 0.000 2.949 144 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 144 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 144 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 144 L HN 0.000 nan 8.230 nan 0.000 0.502