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 1zlj_1_F DATA FIRST_RESID 141 DATA SEQUENCE SHXQDPLSGL TDQERTLLGL LSEGLTNKQI ADRXFLAEKT VKNYVSRLLA DATA SEQUENCE KLGXERRTQA AVFATELKR 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 141 S HA 0.000 nan 4.470 nan 0.000 0.000 141 S C 0.000 174.656 174.600 0.093 0.000 0.000 141 S CA 0.000 58.235 58.200 0.059 0.000 0.000 141 S CB 0.000 63.228 63.200 0.047 0.000 0.000 145 D N 3.451 123.846 120.400 -0.008 0.000 2.662 145 D HA -0.018 4.622 4.640 -0.000 0.000 0.233 145 D C -1.403 174.914 176.300 0.030 0.000 1.129 145 D CA -0.572 53.429 54.000 0.001 0.000 0.851 145 D CB 1.165 41.967 40.800 0.003 0.000 1.152 145 D HN 0.393 nan 8.370 nan 0.000 0.507 146 P HA -0.063 nan 4.420 nan 0.000 0.225 146 P C 1.128 178.533 177.300 0.175 0.000 1.148 146 P CA 0.741 63.921 63.100 0.133 0.000 0.779 146 P CB 0.200 32.000 31.700 0.167 0.000 0.780 147 L N -1.925 119.364 121.223 0.109 0.000 2.611 147 L HA 0.123 4.463 4.340 -0.000 0.000 0.229 147 L C 0.821 177.727 176.870 0.060 0.000 1.137 147 L CA -0.121 54.782 54.840 0.105 0.000 0.901 147 L CB -0.446 41.653 42.059 0.066 0.000 1.098 147 L HN -0.144 nan 8.230 nan 0.000 0.456 148 S N 0.412 116.140 115.700 0.047 0.000 2.593 148 S HA 0.181 4.651 4.470 -0.000 0.000 0.300 148 S C 1.270 175.883 174.600 0.021 0.000 1.267 148 S CA 1.103 59.319 58.200 0.027 0.000 1.065 148 S CB 0.413 63.627 63.200 0.022 0.000 0.807 148 S HN 0.713 nan 8.310 nan 0.000 0.499 149 G N 2.905 111.711 108.800 0.010 0.000 2.217 149 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.246 149 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.246 149 G C 0.075 174.973 174.900 -0.003 0.000 0.990 149 G CA -0.029 45.072 45.100 0.002 0.000 0.627 149 G HN 0.614 nan 8.290 nan 0.000 0.522 150 L N 2.356 123.583 121.223 0.007 0.000 2.371 150 L HA 0.468 4.808 4.340 -0.000 0.000 0.272 150 L C 1.623 178.486 176.870 -0.011 0.000 1.124 150 L CA 0.005 54.845 54.840 0.000 0.000 0.816 150 L CB 0.949 43.023 42.059 0.024 0.000 1.129 150 L HN 0.427 nan 8.230 nan 0.000 0.448 151 T N -2.485 112.050 114.554 -0.031 0.000 2.813 151 T HA 0.033 4.383 4.350 -0.000 0.000 0.297 151 T C 0.828 175.515 174.700 -0.021 0.000 1.036 151 T CA -0.776 61.302 62.100 -0.036 0.000 1.044 151 T CB 0.992 69.819 68.868 -0.069 0.000 0.993 151 T HN 0.495 nan 8.240 nan 0.000 0.535 152 D N 0.197 120.589 120.400 -0.015 0.000 2.123 152 D HA -0.137 4.503 4.640 -0.000 0.000 0.196 152 D C 2.026 178.330 176.300 0.005 0.000 0.992 152 D CA 1.442 55.441 54.000 -0.001 0.000 0.833 152 D CB -0.282 40.519 40.800 0.002 0.000 0.954 152 D HN 0.677 nan 8.370 nan 0.000 0.455 153 Q N 0.788 120.586 119.800 -0.004 0.000 2.084 153 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 153 Q C 1.827 177.836 176.000 0.015 0.000 0.978 153 Q CA 1.354 57.166 55.803 0.014 0.000 0.844 153 Q CB -0.018 28.713 28.738 -0.010 0.000 0.898 153 Q HN 0.339 nan 8.270 nan 0.000 0.426 154 E N -0.728 119.456 120.200 -0.026 0.000 2.150 154 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 154 E C 2.072 178.689 176.600 0.029 0.000 0.985 154 E CA 0.718 57.114 56.400 -0.006 0.000 0.814 154 E CB 0.013 29.692 29.700 -0.034 0.000 0.752 154 E HN 0.260 nan 8.360 nan 0.000 0.466 155 R N 0.019 120.533 120.500 0.023 0.000 2.075 155 R HA -0.066 4.274 4.340 -0.000 0.000 0.232 155 R C 2.398 178.717 176.300 0.032 0.000 1.126 155 R CA 1.580 57.698 56.100 0.030 0.000 0.963 155 R CB -0.322 29.989 30.300 0.019 0.000 0.858 155 R HN 0.079 nan 8.270 nan 0.000 0.435 156 T N 1.720 116.294 114.554 0.034 0.000 2.746 156 T HA -0.114 4.236 4.350 -0.000 0.000 0.267 156 T C 1.690 176.420 174.700 0.050 0.000 1.039 156 T CA 0.988 63.112 62.100 0.040 0.000 1.142 156 T CB -0.185 68.712 68.868 0.048 0.000 0.866 156 T HN 0.061 nan 8.240 nan 0.000 0.444 157 L N 1.170 122.432 121.223 0.064 0.000 1.989 157 L HA -0.012 4.328 4.340 -0.000 0.000 0.211 157 L C 2.179 179.087 176.870 0.064 0.000 1.071 157 L CA 1.529 56.415 54.840 0.076 0.000 0.749 157 L CB -1.039 41.082 42.059 0.104 0.000 0.890 157 L HN 0.133 nan 8.230 nan 0.000 0.431 158 L N 0.210 121.472 121.223 0.065 0.000 1.997 158 L HA -0.184 4.156 4.340 -0.000 0.000 0.216 158 L C 2.402 179.298 176.870 0.043 0.000 1.074 158 L CA 2.358 57.239 54.840 0.068 0.000 0.763 158 L CB -1.611 40.499 42.059 0.084 0.000 0.890 158 L HN 0.417 nan 8.230 nan 0.000 0.434 159 G N -1.380 107.437 108.800 0.028 0.000 2.432 159 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.219 159 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.219 159 G C 1.602 176.512 174.900 0.016 0.000 1.135 159 G CA 0.982 46.089 45.100 0.012 0.000 0.767 159 G HN 0.440 nan 8.290 nan 0.000 0.550 160 L N -0.313 120.925 121.223 0.026 0.000 2.162 160 L HA 0.186 4.526 4.340 -0.000 0.000 0.205 160 L C 2.785 179.669 176.870 0.024 0.000 1.086 160 L CA 0.045 54.899 54.840 0.024 0.000 0.778 160 L CB -0.290 41.786 42.059 0.029 0.000 0.928 160 L HN 0.143 nan 8.230 nan 0.000 0.446 161 L N 0.007 121.250 121.223 0.033 0.000 2.043 161 L HA -0.254 4.086 4.340 -0.000 0.000 0.212 161 L C 2.761 179.648 176.870 0.029 0.000 1.075 161 L CA 1.861 56.721 54.840 0.035 0.000 0.752 161 L CB -0.521 41.567 42.059 0.049 0.000 0.891 161 L HN 0.426 nan 8.230 nan 0.000 0.432 162 S N -1.477 114.238 115.700 0.025 0.000 2.555 162 S HA -0.083 4.387 4.470 -0.000 0.000 0.230 162 S C 1.459 176.065 174.600 0.009 0.000 0.978 162 S CA 0.468 58.677 58.200 0.016 0.000 0.934 162 S CB -0.179 63.024 63.200 0.004 0.000 0.766 162 S HN 0.376 nan 8.310 nan 0.000 0.533 163 E N 0.985 121.191 120.200 0.009 0.000 2.489 163 E HA 0.188 4.538 4.350 -0.000 0.000 0.193 163 E C 1.400 178.004 176.600 0.006 0.000 1.057 163 E CA 0.534 56.937 56.400 0.006 0.000 0.866 163 E CB -0.234 29.469 29.700 0.005 0.000 0.916 163 E HN 0.729 nan 8.360 nan 0.000 0.500 164 G N 1.342 110.148 108.800 0.009 0.000 2.143 164 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.249 164 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.249 164 G C 0.291 175.195 174.900 0.007 0.000 0.981 164 G CA 0.243 45.348 45.100 0.009 0.000 0.665 164 G HN 0.225 nan 8.290 nan 0.000 0.528 165 L N 1.543 122.770 121.223 0.007 0.000 2.436 165 L HA 0.516 4.856 4.340 -0.000 0.000 0.265 165 L C 1.662 178.534 176.870 0.003 0.000 1.168 165 L CA -0.054 54.787 54.840 0.003 0.000 0.815 165 L CB 0.670 42.730 42.059 0.002 0.000 1.109 165 L HN 0.390 nan 8.230 nan 0.000 0.462 166 T N -2.058 112.494 114.554 -0.003 0.000 2.828 166 T HA 0.103 4.453 4.350 -0.000 0.000 0.290 166 T C 1.051 175.746 174.700 -0.007 0.000 1.019 166 T CA -0.708 61.389 62.100 -0.005 0.000 1.031 166 T CB 0.649 69.511 68.868 -0.010 0.000 1.001 166 T HN 0.491 nan 8.240 nan 0.000 0.531 167 N N 0.649 119.345 118.700 -0.008 0.000 2.094 167 N HA -0.128 4.612 4.740 -0.000 0.000 0.191 167 N C 1.644 177.138 175.510 -0.027 0.000 1.023 167 N CA 1.421 54.462 53.050 -0.014 0.000 0.857 167 N CB -0.565 37.913 38.487 -0.016 0.000 1.013 167 N HN 0.699 nan 8.380 nan 0.000 0.426 168 K N 1.283 121.666 120.400 -0.029 0.000 2.057 168 K HA -0.036 4.284 4.320 -0.000 0.000 0.207 168 K C 1.927 178.500 176.600 -0.045 0.000 1.049 168 K CA 1.247 57.510 56.287 -0.039 0.000 0.931 168 K CB -0.167 32.312 32.500 -0.035 0.000 0.714 168 K HN 0.256 nan 8.250 nan 0.000 0.440 169 Q N -0.196 119.584 119.800 -0.034 0.000 2.079 169 Q HA -0.055 4.285 4.340 -0.000 0.000 0.200 169 Q C 2.120 178.099 176.000 -0.035 0.000 0.974 169 Q CA 1.767 57.549 55.803 -0.035 0.000 0.840 169 Q CB -0.121 28.603 28.738 -0.023 0.000 0.898 169 Q HN 0.332 nan 8.270 nan 0.000 0.430 170 I N 0.552 121.109 120.570 -0.022 0.000 2.163 170 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 170 I C 2.434 178.536 176.117 -0.025 0.000 1.085 170 I CA 1.022 62.316 61.300 -0.010 0.000 1.347 170 I CB -0.488 37.517 38.000 0.007 0.000 1.044 170 I HN 0.187 nan 8.210 nan 0.000 0.408 171 A N 0.749 123.543 122.820 -0.043 0.000 1.883 171 A HA -0.352 3.968 4.320 -0.000 0.000 0.217 171 A C 1.996 179.515 177.584 -0.109 0.000 1.186 171 A CA 2.522 54.520 52.037 -0.064 0.000 0.624 171 A CB -0.991 17.965 19.000 -0.073 0.000 0.822 171 A HN 0.547 nan 8.150 nan 0.000 0.444 172 D N -0.814 119.507 120.400 -0.132 0.000 2.133 172 D HA -0.145 4.495 4.640 -0.000 0.000 0.195 172 D C 1.367 177.512 176.300 -0.258 0.000 0.997 172 D CA 1.101 54.971 54.000 -0.217 0.000 0.840 172 D CB -0.044 40.663 40.800 -0.155 0.000 0.947 172 D HN 0.516 nan 8.370 nan 0.000 0.452 176 L N 0.630 121.881 121.223 0.045 0.000 2.327 176 L HA 0.917 5.257 4.340 -0.000 0.000 0.258 176 L C 0.183 177.023 176.870 -0.051 0.000 1.024 176 L CA -1.343 53.495 54.840 -0.004 0.000 0.825 176 L CB 1.952 43.978 42.059 -0.054 0.000 1.386 176 L HN 0.167 nan 8.230 nan 0.000 0.417 177 A N 0.296 123.074 122.820 -0.069 0.000 2.407 177 A HA 0.136 4.456 4.320 -0.000 0.000 0.248 177 A C 1.020 178.547 177.584 -0.094 0.000 1.082 177 A CA -0.033 51.961 52.037 -0.072 0.000 0.785 177 A CB 0.471 19.432 19.000 -0.064 0.000 1.020 177 A HN 0.942 nan 8.150 nan 0.000 0.489 178 E N 1.052 121.207 120.200 -0.074 0.000 2.118 178 E HA -0.270 4.080 4.350 -0.000 0.000 0.195 178 E C 1.610 178.163 176.600 -0.078 0.000 0.992 178 E CA 1.880 58.238 56.400 -0.070 0.000 0.804 178 E CB -0.024 29.645 29.700 -0.051 0.000 0.741 178 E HN 0.662 nan 8.360 nan 0.000 0.458 179 K N 0.274 120.629 120.400 -0.074 0.000 2.147 179 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 179 K C 1.890 178.421 176.600 -0.115 0.000 1.049 179 K CA 2.087 58.331 56.287 -0.071 0.000 0.936 179 K CB -0.571 31.898 32.500 -0.052 0.000 0.722 179 K HN 0.072 nan 8.250 nan 0.000 0.446 180 T N 0.306 114.754 114.554 -0.178 0.000 2.777 180 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 180 T C 1.766 176.181 174.700 -0.475 0.000 1.040 180 T CA 1.494 63.382 62.100 -0.354 0.000 1.141 180 T CB -0.434 68.198 68.868 -0.392 0.000 0.868 180 T HN 0.221 nan 8.240 nan 0.000 0.444 181 V N 1.263 121.003 119.914 -0.290 0.000 2.427 181 V HA -0.078 4.042 4.120 -0.000 0.000 0.248 181 V C 2.314 178.374 176.094 -0.056 0.000 1.051 181 V CA 1.959 64.158 62.300 -0.169 0.000 1.048 181 V CB -0.601 31.181 31.823 -0.069 0.000 0.666 181 V HN 0.379 nan 8.190 nan 0.000 0.456 182 K N 0.573 120.940 120.400 -0.055 0.000 2.020 182 K HA -0.274 4.046 4.320 -0.000 0.000 0.212 182 K C 2.002 178.613 176.600 0.018 0.000 1.050 182 K CA 2.520 58.799 56.287 -0.012 0.000 0.929 182 K CB -0.500 31.988 32.500 -0.019 0.000 0.714 182 K HN 0.756 nan 8.250 nan 0.000 0.443 183 N N -0.793 117.908 118.700 0.003 0.000 2.061 183 N HA -0.209 4.531 4.740 -0.000 0.000 0.193 183 N C 1.777 177.404 175.510 0.194 0.000 1.030 183 N CA 1.440 54.532 53.050 0.070 0.000 0.856 183 N CB -0.232 38.294 38.487 0.064 0.000 1.023 183 N HN 0.189 nan 8.380 nan 0.000 0.424 184 Y N 1.053 121.359 120.300 0.011 0.000 2.274 184 Y HA -0.055 4.495 4.550 0.000 0.000 0.290 184 Y C 2.384 178.292 175.900 0.013 0.000 1.145 184 Y CA 0.103 58.211 58.100 0.013 0.000 1.203 184 Y CB -0.845 37.624 38.460 0.016 0.000 0.984 184 Y HN -0.088 nan 8.280 nan 0.000 0.533 185 V N -1.194 118.821 119.914 0.169 0.000 2.427 185 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 185 V C 2.320 178.456 176.094 0.071 0.000 1.051 185 V CA 1.958 64.318 62.300 0.099 0.000 1.048 185 V CB -0.731 31.132 31.823 0.067 0.000 0.666 185 V HN 0.302 nan 8.190 nan 0.000 0.456 186 S N -0.574 115.168 115.700 0.070 0.000 2.371 186 S HA -0.125 4.345 4.470 -0.000 0.000 0.224 186 S C 2.107 176.732 174.600 0.041 0.000 1.029 186 S CA 1.215 59.443 58.200 0.046 0.000 0.978 186 S CB -0.205 63.020 63.200 0.042 0.000 0.833 186 S HN 0.538 nan 8.310 nan 0.000 0.466 187 R N 0.606 121.141 120.500 0.058 0.000 2.081 187 R HA -0.050 4.290 4.340 -0.000 0.000 0.235 187 R C 2.317 178.623 176.300 0.010 0.000 1.131 187 R CA 1.196 57.314 56.100 0.030 0.000 0.960 187 R CB -0.617 29.697 30.300 0.023 0.000 0.856 187 R HN 0.271 nan 8.270 nan 0.000 0.436 188 L N 1.267 122.504 121.223 0.023 0.000 1.989 188 L HA -0.165 4.175 4.340 -0.000 0.000 0.211 188 L C 1.951 178.825 176.870 0.006 0.000 1.071 188 L CA 1.734 56.583 54.840 0.016 0.000 0.749 188 L CB -0.547 41.537 42.059 0.042 0.000 0.890 188 L HN 0.148 nan 8.230 nan 0.000 0.431 189 L N -0.543 120.687 121.223 0.012 0.000 2.042 189 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 189 L C 2.719 179.576 176.870 -0.021 0.000 1.076 189 L CA 1.272 56.109 54.840 -0.006 0.000 0.749 189 L CB -1.024 41.037 42.059 0.004 0.000 0.893 189 L HN 0.442 nan 8.230 nan 0.000 0.432 190 A N 0.322 123.135 122.820 -0.011 0.000 1.873 190 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 190 A C 2.322 179.889 177.584 -0.027 0.000 1.193 190 A CA 2.128 54.156 52.037 -0.016 0.000 0.629 190 A CB -0.475 18.521 19.000 -0.007 0.000 0.826 190 A HN 0.355 nan 8.150 nan 0.000 0.447 191 K N -0.646 119.738 120.400 -0.026 0.000 2.147 191 K HA 0.001 4.321 4.320 -0.000 0.000 0.205 191 K C 1.588 178.155 176.600 -0.055 0.000 1.049 191 K CA 1.257 57.524 56.287 -0.033 0.000 0.936 191 K CB -0.300 32.185 32.500 -0.026 0.000 0.722 191 K HN 0.492 nan 8.250 nan 0.000 0.446 192 L N 0.186 121.364 121.223 -0.075 0.000 2.554 192 L HA 0.074 4.414 4.340 -0.000 0.000 0.226 192 L C 0.955 177.736 176.870 -0.149 0.000 1.137 192 L CA 0.029 54.780 54.840 -0.148 0.000 0.863 192 L CB -0.591 41.354 42.059 -0.190 0.000 0.985 192 L HN 0.329 nan 8.230 nan 0.000 0.451 196 R N 0.662 121.162 120.500 0.001 0.000 2.725 196 R HA 0.440 4.780 4.340 -0.000 0.000 0.277 196 R C 0.523 176.833 176.300 0.017 0.000 0.987 196 R CA -0.583 55.522 56.100 0.009 0.000 0.901 196 R CB 1.748 32.053 30.300 0.009 0.000 1.207 196 R HN -0.109 nan 8.270 nan 0.000 0.463 197 R N 0.304 120.816 120.500 0.020 0.000 2.119 197 R HA -0.195 4.145 4.340 -0.000 0.000 0.246 197 R C 1.411 177.732 176.300 0.035 0.000 1.146 197 R CA 2.758 58.875 56.100 0.028 0.000 0.962 197 R CB -0.321 29.994 30.300 0.024 0.000 0.863 197 R HN 0.846 nan 8.270 nan 0.000 0.442 198 T N -1.567 113.005 114.554 0.029 0.000 2.759 198 T HA -0.187 4.163 4.350 -0.000 0.000 0.269 198 T C 1.848 176.575 174.700 0.045 0.000 1.042 198 T CA 1.469 63.589 62.100 0.033 0.000 1.140 198 T CB -0.311 68.572 68.868 0.025 0.000 0.864 198 T HN 0.432 nan 8.240 nan 0.000 0.455 199 Q N 1.141 120.965 119.800 0.039 0.000 2.084 199 Q HA 0.054 4.394 4.340 -0.000 0.000 0.202 199 Q C 2.831 178.885 176.000 0.089 0.000 0.978 199 Q CA 1.517 57.349 55.803 0.048 0.000 0.844 199 Q CB -0.486 28.261 28.738 0.015 0.000 0.898 199 Q HN 0.744 nan 8.270 nan 0.000 0.426 200 A N 0.986 123.856 122.820 0.083 0.000 1.898 200 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 200 A C 2.285 179.969 177.584 0.166 0.000 1.181 200 A CA 1.472 53.594 52.037 0.141 0.000 0.620 200 A CB -0.731 18.328 19.000 0.099 0.000 0.819 200 A HN 0.391 nan 8.150 nan 0.000 0.442 201 A N -0.603 122.277 122.820 0.100 0.000 1.933 201 A HA 0.023 4.343 4.320 -0.000 0.000 0.218 201 A C 2.211 179.836 177.584 0.070 0.000 1.175 201 A CA 1.748 53.828 52.037 0.072 0.000 0.628 201 A CB -0.808 18.220 19.000 0.046 0.000 0.814 201 A HN 0.361 nan 8.150 nan 0.000 0.444 202 V N -1.170 118.796 119.914 0.088 0.000 2.358 202 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 202 V C 2.253 178.414 176.094 0.112 0.000 1.047 202 V CA 1.919 64.267 62.300 0.079 0.000 1.035 202 V CB -0.932 30.937 31.823 0.078 0.000 0.658 202 V HN 0.640 nan 8.190 nan 0.000 0.452 203 F N 1.883 121.836 119.950 0.006 0.000 2.095 203 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 203 F C 2.233 178.035 175.800 0.004 0.000 1.104 203 F CA 1.583 59.586 58.000 0.006 0.000 1.232 203 F CB -0.649 38.354 39.000 0.006 0.000 0.987 203 F HN 0.079 nan 8.300 nan 0.000 0.475 204 A N -0.665 122.076 122.820 -0.131 0.000 1.930 204 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 204 A C 2.180 179.654 177.584 -0.183 0.000 1.175 204 A CA 2.012 53.904 52.037 -0.242 0.000 0.627 204 A CB -1.385 17.578 19.000 -0.062 0.000 0.815 204 A HN 0.443 nan 8.150 nan 0.000 0.443 205 T N 0.128 114.627 114.554 -0.092 0.000 2.746 205 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 205 T C 1.738 176.388 174.700 -0.084 0.000 1.039 205 T CA 1.685 63.747 62.100 -0.064 0.000 1.142 205 T CB -0.267 68.587 68.868 -0.023 0.000 0.866 205 T HN 0.653 nan 8.240 nan 0.000 0.444 206 E N 0.707 120.849 120.200 -0.098 0.000 2.085 206 E HA -0.057 4.293 4.350 -0.000 0.000 0.194 206 E C 2.208 178.721 176.600 -0.145 0.000 0.994 206 E CA 0.840 57.184 56.400 -0.093 0.000 0.801 206 E CB -0.256 29.408 29.700 -0.061 0.000 0.743 206 E HN 0.405 nan 8.360 nan 0.000 0.453 207 L N 0.673 121.740 121.223 -0.259 0.000 2.141 207 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 207 L C 2.289 179.067 176.870 -0.154 0.000 1.094 207 L CA 1.072 55.758 54.840 -0.256 0.000 0.763 207 L CB -0.268 41.550 42.059 -0.403 0.000 0.908 207 L HN 0.063 nan 8.230 nan 0.000 0.437 208 K N -0.785 119.537 120.400 -0.130 0.000 2.147 208 K HA -0.115 4.205 4.320 -0.000 0.000 0.205 208 K C 1.484 178.047 176.600 -0.063 0.000 1.049 208 K CA 0.477 56.714 56.287 -0.084 0.000 0.936 208 K CB -0.024 32.437 32.500 -0.066 0.000 0.722 208 K HN 0.006 nan 8.250 nan 0.000 0.446 209 R N 0.000 120.463 120.500 -0.061 0.000 2.786 209 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 209 R CA 0.000 56.073 56.100 -0.045 0.000 0.921 209 R CB 0.000 30.279 30.300 -0.034 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535