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_D DATA FIRST_RESID 144 DATA SEQUENCE QDPLSGLTDQ ERTLLGLLSE GLTNKQIADR XFLAEKTVKN YVSRLLAKLG DATA SEQUENCE XERRTQAAVF ATELKR 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 144 Q HA 0.000 nan 4.340 nan 0.000 0.214 144 Q C 0.000 176.014 176.000 0.023 0.000 1.003 144 Q CA 0.000 55.814 55.803 0.019 0.000 1.022 144 Q CB 0.000 28.751 28.738 0.022 0.000 1.108 145 D N 4.500 124.918 120.400 0.030 0.000 2.473 145 D HA 0.373 5.013 4.640 0.000 0.000 0.253 145 D C -1.905 174.431 176.300 0.060 0.000 1.233 145 D CA -1.785 52.236 54.000 0.035 0.000 0.908 145 D CB 1.805 42.621 40.800 0.026 0.000 1.170 145 D HN 0.200 nan 8.370 nan 0.000 0.558 146 P HA -0.028 nan 4.420 nan 0.000 0.221 146 P C 1.088 178.503 177.300 0.192 0.000 1.145 146 P CA 0.744 63.947 63.100 0.171 0.000 0.795 146 P CB 0.298 32.109 31.700 0.185 0.000 0.775 147 L N -1.336 119.958 121.223 0.118 0.000 2.653 147 L HA 0.163 4.503 4.340 0.000 0.000 0.232 147 L C 1.013 177.914 176.870 0.053 0.000 1.169 147 L CA -0.265 54.633 54.840 0.097 0.000 0.951 147 L CB -0.447 41.653 42.059 0.069 0.000 1.181 147 L HN -0.078 nan 8.230 nan 0.000 0.460 148 S N 0.412 116.139 115.700 0.044 0.000 2.549 148 S HA 0.287 4.757 4.470 0.000 0.000 0.286 148 S C 1.454 176.059 174.600 0.010 0.000 1.314 148 S CA 0.701 58.914 58.200 0.022 0.000 1.062 148 S CB 0.669 63.880 63.200 0.018 0.000 0.865 148 S HN 0.692 nan 8.310 nan 0.000 0.498 149 G N 3.212 112.012 108.800 0.001 0.000 2.189 149 G HA2 -0.218 3.743 3.960 0.000 0.000 0.267 149 G HA3 -0.218 3.743 3.960 0.000 0.000 0.267 149 G C 0.058 174.948 174.900 -0.016 0.000 0.975 149 G CA 0.524 45.618 45.100 -0.010 0.000 0.644 149 G HN 0.739 nan 8.290 nan 0.000 0.537 150 L N 2.122 123.341 121.223 -0.007 0.000 2.292 150 L HA 0.474 4.814 4.340 0.000 0.000 0.284 150 L C 1.541 178.399 176.870 -0.020 0.000 1.065 150 L CA -0.208 54.624 54.840 -0.014 0.000 0.806 150 L CB 1.081 43.146 42.059 0.010 0.000 1.175 150 L HN 0.379 nan 8.230 nan 0.000 0.431 151 T N -2.178 112.349 114.554 -0.044 0.000 2.748 151 T HA 0.019 4.369 4.350 0.000 0.000 0.304 151 T C 0.857 175.540 174.700 -0.029 0.000 1.041 151 T CA -0.656 61.417 62.100 -0.045 0.000 1.033 151 T CB 0.931 69.750 68.868 -0.083 0.000 0.995 151 T HN 0.516 nan 8.240 nan 0.000 0.536 152 D N 0.266 120.655 120.400 -0.019 0.000 2.116 152 D HA -0.134 4.506 4.640 0.000 0.000 0.193 152 D C 2.262 178.564 176.300 0.004 0.000 0.998 152 D CA 1.394 55.393 54.000 -0.002 0.000 0.836 152 D CB -0.147 40.655 40.800 0.003 0.000 0.951 152 D HN 0.546 nan 8.370 nan 0.000 0.449 153 Q N 0.342 120.137 119.800 -0.009 0.000 2.167 153 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 153 Q C 2.053 178.058 176.000 0.008 0.000 0.970 153 Q CA 0.798 56.610 55.803 0.014 0.000 0.855 153 Q CB -0.123 28.618 28.738 0.004 0.000 0.911 153 Q HN 0.532 nan 8.270 nan 0.000 0.438 154 E N 0.219 120.396 120.200 -0.037 0.000 2.152 154 E HA -0.107 4.243 4.350 0.000 0.000 0.192 154 E C 2.103 178.715 176.600 0.020 0.000 0.983 154 E CA 0.426 56.811 56.400 -0.024 0.000 0.818 154 E CB 0.101 29.765 29.700 -0.059 0.000 0.758 154 E HN 0.226 nan 8.360 nan 0.000 0.467 155 R N -0.015 120.497 120.500 0.021 0.000 2.075 155 R HA -0.051 4.289 4.340 0.000 0.000 0.232 155 R C 2.420 178.744 176.300 0.040 0.000 1.126 155 R CA 1.601 57.723 56.100 0.037 0.000 0.963 155 R CB -0.309 30.008 30.300 0.028 0.000 0.858 155 R HN 0.069 nan 8.270 nan 0.000 0.435 156 T N 1.880 116.457 114.554 0.038 0.000 2.746 156 T HA -0.139 4.211 4.350 0.000 0.000 0.267 156 T C 1.698 176.429 174.700 0.052 0.000 1.039 156 T CA 1.107 63.233 62.100 0.044 0.000 1.142 156 T CB -0.246 68.651 68.868 0.049 0.000 0.866 156 T HN 0.059 nan 8.240 nan 0.000 0.444 157 L N 1.164 122.426 121.223 0.064 0.000 2.013 157 L HA -0.045 4.295 4.340 0.000 0.000 0.212 157 L C 2.202 179.111 176.870 0.065 0.000 1.073 157 L CA 1.569 56.454 54.840 0.075 0.000 0.753 157 L CB -1.038 41.079 42.059 0.097 0.000 0.890 157 L HN 0.173 nan 8.230 nan 0.000 0.432 158 L N -0.069 121.194 121.223 0.067 0.000 2.012 158 L HA -0.101 4.239 4.340 0.000 0.000 0.210 158 L C 2.354 179.260 176.870 0.060 0.000 1.073 158 L CA 2.244 57.131 54.840 0.078 0.000 0.748 158 L CB -1.480 40.642 42.059 0.105 0.000 0.891 158 L HN 0.363 nan 8.230 nan 0.000 0.431 159 G N -1.093 107.733 108.800 0.044 0.000 2.443 159 G HA2 -0.181 3.779 3.960 0.000 0.000 0.219 159 G HA3 -0.181 3.779 3.960 0.000 0.000 0.219 159 G C 1.567 176.482 174.900 0.025 0.000 1.131 159 G CA 0.907 46.023 45.100 0.026 0.000 0.775 159 G HN 0.439 nan 8.290 nan 0.000 0.547 160 L N -0.209 121.033 121.223 0.032 0.000 2.179 160 L HA 0.165 4.505 4.340 0.000 0.000 0.208 160 L C 2.745 179.632 176.870 0.027 0.000 1.096 160 L CA 0.104 54.960 54.840 0.027 0.000 0.779 160 L CB -0.265 41.812 42.059 0.030 0.000 0.922 160 L HN 0.161 nan 8.230 nan 0.000 0.443 161 L N -0.148 121.096 121.223 0.037 0.000 2.079 161 L HA -0.204 4.136 4.340 0.000 0.000 0.210 161 L C 2.791 179.680 176.870 0.032 0.000 1.081 161 L CA 1.633 56.495 54.840 0.037 0.000 0.752 161 L CB -0.624 41.465 42.059 0.050 0.000 0.896 161 L HN 0.394 nan 8.230 nan 0.000 0.433 162 S N -1.224 114.495 115.700 0.031 0.000 2.507 162 S HA -0.097 4.373 4.470 0.000 0.000 0.235 162 S C 1.516 176.124 174.600 0.013 0.000 0.988 162 S CA 0.590 58.804 58.200 0.023 0.000 0.944 162 S CB -0.200 63.009 63.200 0.014 0.000 0.762 162 S HN 0.389 nan 8.310 nan 0.000 0.526 163 E N 1.014 121.221 120.200 0.013 0.000 2.489 163 E HA 0.196 4.546 4.350 0.000 0.000 0.193 163 E C 1.353 177.957 176.600 0.007 0.000 1.057 163 E CA 0.525 56.929 56.400 0.008 0.000 0.866 163 E CB -0.239 29.465 29.700 0.007 0.000 0.916 163 E HN 0.725 nan 8.360 nan 0.000 0.500 164 G N 1.471 110.278 108.800 0.011 0.000 2.136 164 G HA2 -0.282 3.678 3.960 0.000 0.000 0.242 164 G HA3 -0.282 3.678 3.960 0.000 0.000 0.242 164 G C 0.280 175.184 174.900 0.006 0.000 0.989 164 G CA 0.160 45.266 45.100 0.009 0.000 0.682 164 G HN 0.218 nan 8.290 nan 0.000 0.522 165 L N 1.403 122.631 121.223 0.007 0.000 2.436 165 L HA 0.485 4.825 4.340 0.000 0.000 0.265 165 L C 1.661 178.533 176.870 0.003 0.000 1.168 165 L CA 0.019 54.861 54.840 0.003 0.000 0.815 165 L CB 0.669 42.729 42.059 0.002 0.000 1.109 165 L HN 0.418 nan 8.230 nan 0.000 0.462 166 T N -2.008 112.544 114.554 -0.003 0.000 2.816 166 T HA 0.117 4.468 4.350 0.000 0.000 0.282 166 T C 1.002 175.698 174.700 -0.006 0.000 0.993 166 T CA -0.727 61.370 62.100 -0.004 0.000 0.994 166 T CB 0.731 69.594 68.868 -0.009 0.000 1.025 166 T HN 0.465 nan 8.240 nan 0.000 0.529 167 N N 0.004 118.700 118.700 -0.007 0.000 2.166 167 N HA -0.105 4.635 4.740 0.000 0.000 0.186 167 N C 1.960 177.455 175.510 -0.025 0.000 1.019 167 N CA 0.873 53.916 53.050 -0.012 0.000 0.856 167 N CB -0.493 37.985 38.487 -0.014 0.000 0.993 167 N HN 0.555 nan 8.380 nan 0.000 0.426 168 K N 0.954 121.338 120.400 -0.026 0.000 2.057 168 K HA 0.003 4.323 4.320 0.000 0.000 0.206 168 K C 2.069 178.643 176.600 -0.042 0.000 1.050 168 K CA 1.093 57.359 56.287 -0.036 0.000 0.935 168 K CB -0.298 32.183 32.500 -0.032 0.000 0.715 168 K HN 0.404 nan 8.250 nan 0.000 0.439 169 Q N -0.365 119.415 119.800 -0.033 0.000 2.084 169 Q HA 0.020 4.360 4.340 0.000 0.000 0.202 169 Q C 2.237 178.214 176.000 -0.038 0.000 0.978 169 Q CA 2.093 57.874 55.803 -0.037 0.000 0.844 169 Q CB -0.261 28.462 28.738 -0.024 0.000 0.898 169 Q HN 0.455 nan 8.270 nan 0.000 0.426 170 I N 0.502 121.058 120.570 -0.024 0.000 2.179 170 I HA -0.279 3.892 4.170 0.000 0.000 0.242 170 I C 2.405 178.506 176.117 -0.028 0.000 1.088 170 I CA 0.927 62.220 61.300 -0.013 0.000 1.357 170 I CB -0.433 37.572 38.000 0.007 0.000 1.051 170 I HN 0.173 nan 8.210 nan 0.000 0.409 171 A N 0.123 122.918 122.820 -0.042 0.000 1.940 171 A HA -0.280 4.040 4.320 0.000 0.000 0.219 171 A C 2.096 179.617 177.584 -0.105 0.000 1.176 171 A CA 2.050 54.051 52.037 -0.059 0.000 0.631 171 A CB -0.648 18.314 19.000 -0.064 0.000 0.814 171 A HN 0.398 nan 8.150 nan 0.000 0.446 172 D N -0.500 119.824 120.400 -0.126 0.000 2.097 172 D HA -0.073 4.567 4.640 0.000 0.000 0.195 172 D C 1.248 177.382 176.300 -0.277 0.000 0.989 172 D CA 0.745 54.619 54.000 -0.210 0.000 0.827 172 D CB 0.027 40.737 40.800 -0.149 0.000 0.966 172 D HN 0.435 nan 8.370 nan 0.000 0.456 176 L N 0.683 121.947 121.223 0.068 0.000 2.333 176 L HA 0.910 5.250 4.340 0.000 0.000 0.263 176 L C 0.313 177.162 176.870 -0.035 0.000 1.014 176 L CA -1.376 53.471 54.840 0.011 0.000 0.820 176 L CB 1.902 43.935 42.059 -0.044 0.000 1.352 176 L HN 0.165 nan 8.230 nan 0.000 0.421 177 A N 0.486 123.274 122.820 -0.054 0.000 2.462 177 A HA 0.099 4.419 4.320 0.000 0.000 0.243 177 A C 1.074 178.606 177.584 -0.087 0.000 1.076 177 A CA -0.027 51.974 52.037 -0.060 0.000 0.773 177 A CB 0.364 19.331 19.000 -0.055 0.000 1.010 177 A HN 0.959 nan 8.150 nan 0.000 0.493 178 E N 1.348 121.507 120.200 -0.068 0.000 2.097 178 E HA -0.216 4.135 4.350 0.000 0.000 0.196 178 E C 2.042 178.596 176.600 -0.078 0.000 1.000 178 E CA 1.887 58.247 56.400 -0.066 0.000 0.804 178 E CB 0.042 29.714 29.700 -0.047 0.000 0.740 178 E HN 0.582 nan 8.360 nan 0.000 0.454 179 K N -0.417 119.938 120.400 -0.075 0.000 2.097 179 K HA -0.108 4.212 4.320 0.000 0.000 0.206 179 K C 2.142 178.667 176.600 -0.124 0.000 1.049 179 K CA 1.820 58.062 56.287 -0.074 0.000 0.933 179 K CB -0.925 31.542 32.500 -0.055 0.000 0.717 179 K HN 0.391 nan 8.250 nan 0.000 0.442 180 T N 0.562 115.004 114.554 -0.187 0.000 2.746 180 T HA -0.102 4.248 4.350 0.000 0.000 0.267 180 T C 1.859 176.255 174.700 -0.506 0.000 1.039 180 T CA 1.654 63.527 62.100 -0.378 0.000 1.142 180 T CB -0.362 68.252 68.868 -0.423 0.000 0.866 180 T HN 0.204 nan 8.240 nan 0.000 0.444 181 V N 1.522 121.259 119.914 -0.295 0.000 2.343 181 V HA -0.172 3.949 4.120 0.000 0.000 0.247 181 V C 2.509 178.570 176.094 -0.055 0.000 1.051 181 V CA 1.669 63.873 62.300 -0.159 0.000 1.036 181 V CB -0.541 31.240 31.823 -0.070 0.000 0.654 181 V HN 0.449 nan 8.190 nan 0.000 0.451 182 K N 0.535 120.901 120.400 -0.056 0.000 2.032 182 K HA -0.238 4.082 4.320 0.000 0.000 0.209 182 K C 1.942 178.552 176.600 0.017 0.000 1.048 182 K CA 2.247 58.527 56.287 -0.012 0.000 0.927 182 K CB -0.330 32.158 32.500 -0.019 0.000 0.712 182 K HN 0.619 nan 8.250 nan 0.000 0.441 183 N N -0.830 117.868 118.700 -0.002 0.000 2.061 183 N HA -0.211 4.529 4.740 0.000 0.000 0.193 183 N C 1.719 177.350 175.510 0.201 0.000 1.030 183 N CA 1.446 54.535 53.050 0.067 0.000 0.856 183 N CB -0.213 38.303 38.487 0.048 0.000 1.023 183 N HN 0.184 nan 8.380 nan 0.000 0.424 184 Y N 1.067 121.372 120.300 0.008 0.000 2.242 184 Y HA -0.060 4.490 4.550 0.000 0.000 0.291 184 Y C 2.435 178.340 175.900 0.008 0.000 1.137 184 Y CA 0.122 58.227 58.100 0.009 0.000 1.181 184 Y CB -0.895 37.573 38.460 0.014 0.000 0.989 184 Y HN -0.102 nan 8.280 nan 0.000 0.527 185 V N -1.012 119.007 119.914 0.174 0.000 2.407 185 V HA -0.269 3.851 4.120 0.000 0.000 0.248 185 V C 2.361 178.495 176.094 0.066 0.000 1.055 185 V CA 2.055 64.412 62.300 0.096 0.000 1.049 185 V CB -0.820 31.042 31.823 0.065 0.000 0.662 185 V HN 0.310 nan 8.190 nan 0.000 0.455 186 S N -0.731 115.009 115.700 0.066 0.000 2.368 186 S HA -0.139 4.331 4.470 0.000 0.000 0.224 186 S C 2.107 176.728 174.600 0.035 0.000 1.029 186 S CA 1.274 59.499 58.200 0.042 0.000 0.988 186 S CB -0.226 62.998 63.200 0.039 0.000 0.838 186 S HN 0.538 nan 8.310 nan 0.000 0.462 187 R N 0.497 121.028 120.500 0.052 0.000 2.075 187 R HA -0.017 4.323 4.340 0.000 0.000 0.232 187 R C 2.351 178.650 176.300 -0.001 0.000 1.126 187 R CA 1.124 57.238 56.100 0.022 0.000 0.963 187 R CB -0.544 29.767 30.300 0.018 0.000 0.858 187 R HN 0.296 nan 8.270 nan 0.000 0.435 188 L N 1.167 122.396 121.223 0.010 0.000 2.017 188 L HA -0.139 4.201 4.340 0.000 0.000 0.208 188 L C 1.912 178.773 176.870 -0.016 0.000 1.073 188 L CA 1.685 56.523 54.840 -0.003 0.000 0.745 188 L CB -0.401 41.670 42.059 0.021 0.000 0.894 188 L HN 0.116 nan 8.230 nan 0.000 0.432 189 L N -0.369 120.850 121.223 -0.006 0.000 2.046 189 L HA -0.203 4.137 4.340 0.000 0.000 0.208 189 L C 2.752 179.599 176.870 -0.037 0.000 1.077 189 L CA 1.195 56.020 54.840 -0.024 0.000 0.747 189 L CB -1.043 41.011 42.059 -0.010 0.000 0.896 189 L HN 0.435 nan 8.230 nan 0.000 0.432 190 A N 0.396 123.202 122.820 -0.024 0.000 1.873 190 A HA -0.277 4.043 4.320 0.000 0.000 0.218 190 A C 2.330 179.889 177.584 -0.041 0.000 1.193 190 A CA 2.121 54.141 52.037 -0.027 0.000 0.629 190 A CB -0.478 18.513 19.000 -0.016 0.000 0.826 190 A HN 0.353 nan 8.150 nan 0.000 0.447 191 K N -0.611 119.763 120.400 -0.043 0.000 2.147 191 K HA 0.017 4.337 4.320 0.000 0.000 0.205 191 K C 1.654 178.206 176.600 -0.080 0.000 1.049 191 K CA 1.183 57.439 56.287 -0.052 0.000 0.936 191 K CB -0.302 32.171 32.500 -0.045 0.000 0.722 191 K HN 0.485 nan 8.250 nan 0.000 0.446 192 L N 0.216 121.375 121.223 -0.107 0.000 2.492 192 L HA 0.040 4.380 4.340 0.000 0.000 0.223 192 L C 0.994 177.761 176.870 -0.173 0.000 1.132 192 L CA 0.142 54.867 54.840 -0.192 0.000 0.850 192 L CB -0.646 41.260 42.059 -0.256 0.000 0.966 192 L HN 0.342 nan 8.230 nan 0.000 0.454 196 R N 1.032 121.530 120.500 -0.003 0.000 2.750 196 R HA 0.456 4.796 4.340 0.000 0.000 0.281 196 R C 0.506 176.812 176.300 0.011 0.000 0.972 196 R CA -0.639 55.464 56.100 0.005 0.000 0.912 196 R CB 1.971 32.274 30.300 0.006 0.000 1.187 196 R HN -0.058 nan 8.270 nan 0.000 0.464 197 R N 0.636 121.145 120.500 0.015 0.000 2.103 197 R HA -0.170 4.170 4.340 0.000 0.000 0.242 197 R C 1.626 177.943 176.300 0.029 0.000 1.142 197 R CA 2.707 58.821 56.100 0.023 0.000 0.960 197 R CB -0.261 30.052 30.300 0.021 0.000 0.858 197 R HN 0.819 nan 8.270 nan 0.000 0.439 198 T N -1.491 113.078 114.554 0.025 0.000 2.720 198 T HA -0.192 4.158 4.350 0.000 0.000 0.268 198 T C 1.850 176.575 174.700 0.041 0.000 1.037 198 T CA 1.416 63.534 62.100 0.030 0.000 1.144 198 T CB -0.328 68.553 68.868 0.022 0.000 0.864 198 T HN 0.406 nan 8.240 nan 0.000 0.444 199 Q N 1.193 121.014 119.800 0.036 0.000 2.096 199 Q HA -0.020 4.320 4.340 0.000 0.000 0.204 199 Q C 2.832 178.881 176.000 0.082 0.000 0.982 199 Q CA 1.637 57.467 55.803 0.045 0.000 0.850 199 Q CB -0.527 28.220 28.738 0.015 0.000 0.901 199 Q HN 0.756 nan 8.270 nan 0.000 0.422 200 A N 0.925 123.786 122.820 0.069 0.000 1.898 200 A HA -0.084 4.236 4.320 0.000 0.000 0.216 200 A C 2.282 179.960 177.584 0.157 0.000 1.181 200 A CA 1.495 53.602 52.037 0.116 0.000 0.620 200 A CB -0.726 18.318 19.000 0.073 0.000 0.819 200 A HN 0.400 nan 8.150 nan 0.000 0.442 201 A N -0.570 122.308 122.820 0.096 0.000 1.898 201 A HA 0.019 4.339 4.320 0.000 0.000 0.216 201 A C 2.212 179.840 177.584 0.073 0.000 1.181 201 A CA 1.730 53.811 52.037 0.074 0.000 0.620 201 A CB -0.871 18.157 19.000 0.046 0.000 0.819 201 A HN 0.368 nan 8.150 nan 0.000 0.442 202 V N -1.123 118.841 119.914 0.084 0.000 2.358 202 V HA -0.225 3.895 4.120 0.000 0.000 0.246 202 V C 2.275 178.431 176.094 0.102 0.000 1.047 202 V CA 2.053 64.398 62.300 0.075 0.000 1.035 202 V CB -0.943 30.922 31.823 0.071 0.000 0.658 202 V HN 0.654 nan 8.190 nan 0.000 0.452 203 F N 1.678 121.630 119.950 0.003 0.000 2.102 203 F HA -0.149 4.378 4.527 -0.000 0.000 0.298 203 F C 2.267 178.069 175.800 0.003 0.000 1.105 203 F CA 1.545 59.547 58.000 0.003 0.000 1.239 203 F CB -0.564 38.437 39.000 0.003 0.000 0.991 203 F HN 0.069 nan 8.300 nan 0.000 0.474 204 A N -0.304 122.500 122.820 -0.027 0.000 1.902 204 A HA -0.160 4.160 4.320 0.000 0.000 0.217 204 A C 2.185 179.680 177.584 -0.147 0.000 1.181 204 A CA 2.263 54.219 52.037 -0.135 0.000 0.623 204 A CB -1.470 17.538 19.000 0.013 0.000 0.818 204 A HN 0.461 nan 8.150 nan 0.000 0.443 205 T N -0.064 114.445 114.554 -0.074 0.000 2.684 205 T HA -0.163 4.187 4.350 0.000 0.000 0.267 205 T C 1.779 176.424 174.700 -0.091 0.000 1.036 205 T CA 1.737 63.800 62.100 -0.061 0.000 1.148 205 T CB -0.284 68.570 68.868 -0.024 0.000 0.863 205 T HN 0.654 nan 8.240 nan 0.000 0.436 206 E N 0.590 120.723 120.200 -0.112 0.000 2.058 206 E HA -0.059 4.291 4.350 0.000 0.000 0.194 206 E C 2.243 178.738 176.600 -0.174 0.000 0.997 206 E CA 0.780 57.109 56.400 -0.118 0.000 0.801 206 E CB -0.267 29.375 29.700 -0.097 0.000 0.746 206 E HN 0.338 nan 8.360 nan 0.000 0.450 207 L N 0.850 121.889 121.223 -0.307 0.000 2.079 207 L HA -0.218 4.122 4.340 0.000 0.000 0.210 207 L C 2.131 178.898 176.870 -0.171 0.000 1.081 207 L CA 1.321 55.976 54.840 -0.308 0.000 0.752 207 L CB -0.217 41.557 42.059 -0.474 0.000 0.896 207 L HN 0.113 nan 8.230 nan 0.000 0.433 208 K N -1.092 119.226 120.400 -0.137 0.000 2.439 208 K HA -0.093 4.227 4.320 0.000 0.000 0.197 208 K C 1.077 177.638 176.600 -0.064 0.000 1.041 208 K CA 0.084 56.320 56.287 -0.084 0.000 0.970 208 K CB -0.004 32.457 32.500 -0.064 0.000 0.773 208 K HN 0.090 nan 8.250 nan 0.000 0.479 209 R N 0.000 120.459 120.500 -0.069 0.000 2.786 209 R HA 0.000 4.340 4.340 0.000 0.000 0.208 209 R CA 0.000 56.071 56.100 -0.049 0.000 0.921 209 R CB 0.000 30.275 30.300 -0.041 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535