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 1gl2_1_C DATA FIRST_RESID 139 DATA SEQUENCE MNRATQSIER SHRIATETDQ IGTEIIEELG EQRDQLERTK SRLVNTNENL DATA SEQUENCE SKSRKILRSM 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 139 M HA 0.000 nan 4.480 nan 0.000 0.227 139 M C 0.000 176.299 176.300 -0.002 0.000 1.140 139 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 139 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 140 N N -0.662 118.037 118.700 -0.001 0.000 3.204 140 N HA 0.588 5.328 4.740 -0.000 0.000 0.285 140 N C -0.315 175.196 175.510 0.001 0.000 1.536 140 N CA -1.004 52.047 53.050 0.000 0.000 0.832 140 N CB 0.788 39.276 38.487 0.001 0.000 1.645 140 N HN 0.649 nan 8.380 nan 0.000 0.586 141 R N -0.508 119.993 120.500 0.002 0.000 2.117 141 R HA -0.076 4.264 4.340 -0.000 0.000 0.243 141 R C 1.645 177.947 176.300 0.004 0.000 1.143 141 R CA 1.767 57.869 56.100 0.003 0.000 0.968 141 R CB -1.372 28.930 30.300 0.003 0.000 0.863 141 R HN 0.755 nan 8.270 nan 0.000 0.444 142 A N 0.796 123.618 122.820 0.004 0.000 1.855 142 A HA -0.156 4.164 4.320 -0.000 0.000 0.215 142 A C 2.376 179.964 177.584 0.008 0.000 1.191 142 A CA 2.159 54.200 52.037 0.006 0.000 0.613 142 A CB -0.954 18.049 19.000 0.006 0.000 0.829 142 A HN 0.503 nan 8.150 nan 0.000 0.442 143 T N -2.481 112.076 114.554 0.005 0.000 2.720 143 T HA -0.212 4.138 4.350 -0.000 0.000 0.268 143 T C 1.832 176.534 174.700 0.004 0.000 1.037 143 T CA 1.597 63.699 62.100 0.004 0.000 1.144 143 T CB -0.412 68.456 68.868 -0.000 0.000 0.864 143 T HN 0.376 nan 8.240 nan 0.000 0.444 144 Q N 0.918 120.719 119.800 0.002 0.000 2.119 144 Q HA 0.031 4.371 4.340 -0.000 0.000 0.201 144 Q C 2.657 178.662 176.000 0.008 0.000 0.972 144 Q CA 1.524 57.328 55.803 0.002 0.000 0.847 144 Q CB -0.958 27.780 28.738 0.001 0.000 0.903 144 Q HN 0.643 nan 8.270 nan 0.000 0.433 145 S N 0.339 116.046 115.700 0.011 0.000 2.368 145 S HA -0.054 4.416 4.470 -0.000 0.000 0.224 145 S C 1.991 176.605 174.600 0.024 0.000 1.029 145 S CA 0.519 58.728 58.200 0.015 0.000 0.988 145 S CB -0.116 63.091 63.200 0.012 0.000 0.838 145 S HN 0.318 nan 8.310 nan 0.000 0.462 146 I N 1.239 121.825 120.570 0.026 0.000 2.286 146 I HA -0.164 4.006 4.170 -0.000 0.000 0.248 146 I C 2.701 178.856 176.117 0.064 0.000 1.115 146 I CA 1.614 62.939 61.300 0.041 0.000 1.392 146 I CB -0.369 37.653 38.000 0.036 0.000 1.065 146 I HN 0.476 nan 8.210 nan 0.000 0.418 147 E N 1.091 121.313 120.200 0.037 0.000 2.072 147 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 147 E C 2.395 179.027 176.600 0.054 0.000 0.985 147 E CA 1.017 57.431 56.400 0.024 0.000 0.801 147 E CB 0.110 29.800 29.700 -0.017 0.000 0.750 147 E HN 0.389 nan 8.360 nan 0.000 0.452 148 R N -0.048 120.477 120.500 0.040 0.000 2.081 148 R HA -0.054 4.286 4.340 -0.000 0.000 0.235 148 R C 2.607 178.942 176.300 0.058 0.000 1.131 148 R CA 1.348 57.472 56.100 0.041 0.000 0.960 148 R CB -0.221 30.093 30.300 0.024 0.000 0.856 148 R HN 0.053 nan 8.270 nan 0.000 0.436 149 S N -0.046 115.690 115.700 0.058 0.000 2.382 149 S HA -0.184 4.286 4.470 -0.000 0.000 0.228 149 S C 1.763 176.404 174.600 0.069 0.000 1.027 149 S CA 1.027 59.257 58.200 0.049 0.000 0.991 149 S CB -0.405 62.817 63.200 0.037 0.000 0.823 149 S HN 0.419 nan 8.310 nan 0.000 0.469 150 H N 1.759 120.829 119.070 -0.000 0.000 2.290 150 H HA -0.011 4.545 4.556 -0.000 0.000 0.298 150 H C 2.422 177.750 175.328 -0.000 0.000 1.087 150 H CA 1.962 58.010 56.048 -0.000 0.000 1.291 150 H CB -0.247 29.515 29.762 -0.000 0.000 1.369 150 H HN 0.277 nan 8.280 nan 0.000 0.492 151 R N 0.003 120.644 120.500 0.236 0.000 2.073 151 R HA -0.089 4.251 4.340 -0.000 0.000 0.234 151 R C 2.761 179.104 176.300 0.071 0.000 1.134 151 R CA 1.727 57.916 56.100 0.148 0.000 0.952 151 R CB -0.138 30.213 30.300 0.085 0.000 0.850 151 R HN 0.334 nan 8.270 nan 0.000 0.433 152 I N 0.238 120.837 120.570 0.047 0.000 2.252 152 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 152 I C 2.508 178.627 176.117 0.003 0.000 1.102 152 I CA 1.112 62.424 61.300 0.021 0.000 1.385 152 I CB -0.344 37.666 38.000 0.017 0.000 1.064 152 I HN 0.259 nan 8.210 nan 0.000 0.414 153 A N 0.264 123.077 122.820 -0.013 0.000 1.972 153 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 153 A C 2.371 179.923 177.584 -0.053 0.000 1.169 153 A CA 2.307 54.319 52.037 -0.043 0.000 0.635 153 A CB -0.981 17.974 19.000 -0.075 0.000 0.810 153 A HN 0.370 nan 8.150 nan 0.000 0.446 154 T N -0.607 113.916 114.554 -0.053 0.000 2.777 154 T HA -0.134 4.216 4.350 -0.000 0.000 0.266 154 T C 1.891 176.584 174.700 -0.012 0.000 1.040 154 T CA 1.437 63.513 62.100 -0.039 0.000 1.141 154 T CB -0.196 68.672 68.868 0.001 0.000 0.868 154 T HN 0.737 nan 8.240 nan 0.000 0.444 155 E N 0.438 120.639 120.200 0.001 0.000 2.077 155 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 155 E C 2.027 178.625 176.600 -0.003 0.000 0.989 155 E CA 1.416 57.818 56.400 0.003 0.000 0.800 155 E CB -0.119 29.586 29.700 0.009 0.000 0.746 155 E HN 0.370 nan 8.360 nan 0.000 0.452 156 T N 1.186 115.736 114.554 -0.008 0.000 2.746 156 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 156 T C 1.213 175.906 174.700 -0.013 0.000 1.039 156 T CA 1.512 63.606 62.100 -0.010 0.000 1.142 156 T CB -0.368 68.492 68.868 -0.013 0.000 0.866 156 T HN 0.219 nan 8.240 nan 0.000 0.444 157 D N 1.097 121.486 120.400 -0.019 0.000 2.144 157 D HA -0.069 4.571 4.640 -0.000 0.000 0.199 157 D C 2.368 178.661 176.300 -0.012 0.000 0.984 157 D CA 1.012 55.001 54.000 -0.019 0.000 0.834 157 D CB -0.270 40.513 40.800 -0.027 0.000 0.955 157 D HN 0.464 nan 8.370 nan 0.000 0.465 158 Q N -0.236 119.559 119.800 -0.008 0.000 2.119 158 Q HA -0.015 4.325 4.340 -0.000 0.000 0.201 158 Q C 2.337 178.335 176.000 -0.003 0.000 0.972 158 Q CA 0.609 56.410 55.803 -0.004 0.000 0.847 158 Q CB 0.082 28.820 28.738 -0.000 0.000 0.903 158 Q HN 0.346 nan 8.270 nan 0.000 0.433 159 I N 0.124 120.691 120.570 -0.004 0.000 2.315 159 I HA -0.178 3.992 4.170 -0.000 0.000 0.248 159 I C 2.252 178.367 176.117 -0.004 0.000 1.117 159 I CA 0.963 62.262 61.300 -0.003 0.000 1.404 159 I CB -0.507 37.492 38.000 -0.003 0.000 1.071 159 I HN 0.287 nan 8.210 nan 0.000 0.419 160 G N 0.814 109.610 108.800 -0.006 0.000 2.446 160 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.217 160 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.217 160 G C 1.745 176.642 174.900 -0.005 0.000 1.168 160 G CA 1.576 46.672 45.100 -0.006 0.000 0.771 160 G HN 0.455 nan 8.290 nan 0.000 0.551 161 T N -1.208 113.343 114.554 -0.005 0.000 2.951 161 T HA -0.004 4.346 4.350 -0.000 0.000 0.268 161 T C 1.992 176.690 174.700 -0.003 0.000 1.073 161 T CA 1.620 63.718 62.100 -0.004 0.000 1.134 161 T CB -0.070 68.796 68.868 -0.004 0.000 0.884 161 T HN 0.504 nan 8.240 nan 0.000 0.479 162 E N 0.876 121.074 120.200 -0.002 0.000 2.072 162 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 162 E C 2.139 178.738 176.600 -0.002 0.000 0.985 162 E CA 0.878 57.277 56.400 -0.002 0.000 0.801 162 E CB -0.284 29.416 29.700 -0.001 0.000 0.750 162 E HN 0.619 nan 8.360 nan 0.000 0.452 163 I N 0.928 121.497 120.570 -0.002 0.000 2.179 163 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 163 I C 2.406 178.522 176.117 -0.002 0.000 1.088 163 I CA 0.948 62.247 61.300 -0.002 0.000 1.357 163 I CB -0.168 37.830 38.000 -0.003 0.000 1.051 163 I HN 0.221 nan 8.210 nan 0.000 0.409 164 I N 0.275 120.844 120.570 -0.003 0.000 2.226 164 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 164 I C 2.688 178.804 176.117 -0.002 0.000 1.100 164 I CA 1.212 62.511 61.300 -0.003 0.000 1.374 164 I CB -0.445 37.553 38.000 -0.003 0.000 1.057 164 I HN 0.307 nan 8.210 nan 0.000 0.413 165 E N 1.298 121.497 120.200 -0.002 0.000 2.072 165 E HA -0.281 4.069 4.350 -0.000 0.000 0.191 165 E C 1.976 178.576 176.600 -0.001 0.000 0.985 165 E CA 1.550 57.949 56.400 -0.001 0.000 0.801 165 E CB 0.001 29.701 29.700 -0.001 0.000 0.750 165 E HN 0.529 nan 8.360 nan 0.000 0.452 166 E N 0.090 120.289 120.200 -0.001 0.000 2.106 166 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 166 E C 2.416 179.015 176.600 -0.001 0.000 0.984 166 E CA 0.649 57.049 56.400 -0.001 0.000 0.806 166 E CB -0.041 29.658 29.700 -0.001 0.000 0.750 166 E HN 0.251 nan 8.360 nan 0.000 0.458 167 L N -0.120 121.103 121.223 -0.001 0.000 2.201 167 L HA -0.049 4.291 4.340 -0.000 0.000 0.212 167 L C 2.484 179.354 176.870 -0.001 0.000 1.105 167 L CA 0.904 55.743 54.840 -0.001 0.000 0.775 167 L CB -0.449 41.609 42.059 -0.002 0.000 0.913 167 L HN 0.300 nan 8.230 nan 0.000 0.440 168 G N -0.270 108.530 108.800 -0.001 0.000 2.402 168 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.216 168 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.216 168 G C 1.413 176.312 174.900 -0.001 0.000 1.162 168 G CA 0.363 45.462 45.100 -0.001 0.000 0.777 168 G HN 0.396 nan 8.290 nan 0.000 0.539 169 E N 0.242 120.441 120.200 -0.001 0.000 2.072 169 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 169 E C 2.647 179.247 176.600 -0.001 0.000 0.985 169 E CA 0.921 57.320 56.400 -0.001 0.000 0.801 169 E CB -0.130 29.570 29.700 -0.000 0.000 0.750 169 E HN 0.533 nan 8.360 nan 0.000 0.452 170 Q N 0.417 120.216 119.800 -0.001 0.000 2.119 170 Q HA -0.140 4.200 4.340 -0.000 0.000 0.201 170 Q C 2.293 178.293 176.000 -0.001 0.000 0.972 170 Q CA 0.896 56.699 55.803 -0.001 0.000 0.847 170 Q CB -0.166 28.572 28.738 -0.001 0.000 0.903 170 Q HN 0.158 nan 8.270 nan 0.000 0.433 171 R N 1.053 121.553 120.500 -0.001 0.000 2.073 171 R HA -0.185 4.155 4.340 -0.000 0.000 0.234 171 R C 1.256 177.555 176.300 -0.001 0.000 1.134 171 R CA 1.931 58.030 56.100 -0.001 0.000 0.952 171 R CB -0.094 30.206 30.300 -0.001 0.000 0.850 171 R HN 0.176 nan 8.270 nan 0.000 0.433 172 D N 0.340 120.739 120.400 -0.001 0.000 2.144 172 D HA -0.212 4.428 4.640 -0.000 0.000 0.199 172 D C 1.876 178.175 176.300 -0.000 0.000 0.984 172 D CA 1.216 55.215 54.000 -0.001 0.000 0.834 172 D CB -0.250 40.550 40.800 -0.000 0.000 0.955 172 D HN 0.444 nan 8.370 nan 0.000 0.465 173 Q N 0.073 119.873 119.800 -0.000 0.000 2.084 173 Q HA -0.087 4.253 4.340 -0.000 0.000 0.202 173 Q C 2.304 178.304 176.000 -0.000 0.000 0.978 173 Q CA 0.819 56.622 55.803 -0.000 0.000 0.844 173 Q CB -0.047 28.691 28.738 -0.000 0.000 0.898 173 Q HN 0.270 nan 8.270 nan 0.000 0.426 174 L N 0.462 121.685 121.223 -0.000 0.000 2.141 174 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 174 L C 2.366 179.236 176.870 -0.000 0.000 1.094 174 L CA 0.756 55.596 54.840 -0.000 0.000 0.763 174 L CB -0.309 41.750 42.059 -0.001 0.000 0.908 174 L HN 0.226 nan 8.230 nan 0.000 0.437 175 E N 0.168 120.367 120.200 -0.000 0.000 2.107 175 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 175 E C 2.282 178.882 176.600 -0.000 0.000 0.982 175 E CA 0.841 57.241 56.400 -0.000 0.000 0.809 175 E CB -0.099 29.600 29.700 -0.000 0.000 0.756 175 E HN 0.430 nan 8.360 nan 0.000 0.459 176 R N 0.215 120.715 120.500 -0.000 0.000 2.096 176 R HA -0.055 4.285 4.340 -0.000 0.000 0.235 176 R C 2.381 178.680 176.300 -0.000 0.000 1.127 176 R CA 1.552 57.652 56.100 -0.000 0.000 0.968 176 R CB -0.281 30.019 30.300 -0.000 0.000 0.861 176 R HN 0.107 nan 8.270 nan 0.000 0.440 177 T N 0.969 115.523 114.554 -0.000 0.000 2.708 177 T HA -0.191 4.159 4.350 -0.000 0.000 0.266 177 T C 1.702 176.402 174.700 -0.000 0.000 1.037 177 T CA 1.498 63.598 62.100 -0.000 0.000 1.146 177 T CB -0.088 68.780 68.868 -0.000 0.000 0.865 177 T HN 0.297 nan 8.240 nan 0.000 0.435 178 K N 0.840 121.240 120.400 -0.000 0.000 2.032 178 K HA -0.125 4.195 4.320 -0.000 0.000 0.209 178 K C 2.653 179.253 176.600 -0.000 0.000 1.048 178 K CA 1.654 57.941 56.287 -0.000 0.000 0.927 178 K CB -0.392 32.107 32.500 -0.000 0.000 0.712 178 K HN 0.213 nan 8.250 nan 0.000 0.441 179 S N 0.386 116.086 115.700 -0.000 0.000 2.359 179 S HA -0.158 4.312 4.470 -0.000 0.000 0.224 179 S C 1.984 176.584 174.600 -0.000 0.000 1.035 179 S CA 1.361 59.561 58.200 -0.000 0.000 1.018 179 S CB -0.197 63.002 63.200 -0.000 0.000 0.876 179 S HN 0.389 nan 8.310 nan 0.000 0.448 180 R N -0.141 120.359 120.500 -0.000 0.000 2.092 180 R HA -0.023 4.317 4.340 -0.000 0.000 0.231 180 R C 2.317 178.617 176.300 -0.000 0.000 1.119 180 R CA 1.371 57.471 56.100 -0.000 0.000 0.970 180 R CB -0.525 29.775 30.300 -0.000 0.000 0.864 180 R HN 0.380 nan 8.270 nan 0.000 0.440 181 L N 0.923 122.146 121.223 -0.000 0.000 2.027 181 L HA -0.140 4.200 4.340 -0.000 0.000 0.206 181 L C 2.299 179.169 176.870 -0.000 0.000 1.074 181 L CA 1.542 56.382 54.840 -0.000 0.000 0.745 181 L CB -0.418 41.641 42.059 -0.000 0.000 0.898 181 L HN 0.055 nan 8.230 nan 0.000 0.433 182 V N -2.517 117.397 119.914 -0.000 0.000 2.515 182 V HA -0.188 3.932 4.120 -0.000 0.000 0.250 182 V C 2.396 178.490 176.094 -0.000 0.000 1.058 182 V CA 1.965 64.265 62.300 -0.000 0.000 1.064 182 V CB -1.255 30.568 31.823 -0.000 0.000 0.675 182 V HN 0.578 nan 8.190 nan 0.000 0.461 183 N N 1.147 119.847 118.700 -0.000 0.000 2.120 183 N HA -0.157 4.583 4.740 -0.000 0.000 0.188 183 N C 1.858 177.368 175.510 -0.000 0.000 1.024 183 N CA 2.301 55.351 53.050 -0.000 0.000 0.852 183 N CB -0.341 38.146 38.487 -0.000 0.000 1.003 183 N HN 0.627 nan 8.380 nan 0.000 0.424 184 T N 0.484 115.038 114.554 -0.000 0.000 2.788 184 T HA -0.104 4.246 4.350 -0.000 0.000 0.268 184 T C 1.676 176.376 174.700 -0.000 0.000 1.044 184 T CA 1.130 63.230 62.100 -0.000 0.000 1.139 184 T CB -0.366 68.502 68.868 -0.000 0.000 0.867 184 T HN 0.363 nan 8.240 nan 0.000 0.454 185 N N 0.917 119.617 118.700 -0.000 0.000 2.104 185 N HA -0.135 4.605 4.740 -0.000 0.000 0.190 185 N C 1.934 177.444 175.510 -0.000 0.000 1.024 185 N CA 1.069 54.118 53.050 -0.000 0.000 0.853 185 N CB -0.049 38.438 38.487 -0.000 0.000 1.008 185 N HN 0.233 nan 8.380 nan 0.000 0.424 186 E N 0.468 120.668 120.200 -0.000 0.000 2.152 186 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 186 E C 1.097 177.697 176.600 -0.000 0.000 0.983 186 E CA 0.823 57.223 56.400 -0.000 0.000 0.818 186 E CB -0.265 29.435 29.700 -0.000 0.000 0.758 186 E HN 0.540 nan 8.360 nan 0.000 0.467 187 N N 0.047 118.747 118.700 -0.000 0.000 2.309 187 N HA -0.075 4.665 4.740 -0.000 0.000 0.182 187 N C 1.905 177.415 175.510 -0.000 0.000 1.018 187 N CA 0.320 53.370 53.050 -0.000 0.000 0.876 187 N CB 0.058 38.545 38.487 -0.000 0.000 0.972 187 N HN 0.145 nan 8.380 nan 0.000 0.434 188 L N 0.054 121.276 121.223 -0.000 0.000 2.376 188 L HA -0.020 4.320 4.340 -0.000 0.000 0.219 188 L C 2.031 178.901 176.870 -0.000 0.000 1.133 188 L CA 0.503 55.343 54.840 -0.000 0.000 0.816 188 L CB -0.030 42.029 42.059 -0.000 0.000 0.933 188 L HN 0.110 nan 8.230 nan 0.000 0.449 189 S N -0.292 115.408 115.700 -0.000 0.000 2.406 189 S HA -0.159 4.311 4.470 -0.000 0.000 0.228 189 S C 1.950 176.550 174.600 -0.000 0.000 1.020 189 S CA 1.006 59.206 58.200 -0.000 0.000 0.965 189 S CB 0.029 63.229 63.200 -0.000 0.000 0.798 189 S HN 0.337 nan 8.310 nan 0.000 0.488 190 K N 1.331 121.731 120.400 -0.000 0.000 2.155 190 K HA 0.016 4.336 4.320 -0.000 0.000 0.203 190 K C 2.052 178.652 176.600 -0.000 0.000 1.052 190 K CA 1.181 57.468 56.287 -0.000 0.000 0.948 190 K CB -0.135 32.365 32.500 -0.000 0.000 0.728 190 K HN 0.158 nan 8.250 nan 0.000 0.448 191 S N 0.964 116.664 115.700 -0.000 0.000 2.353 191 S HA -0.186 4.284 4.470 -0.000 0.000 0.222 191 S C 1.869 176.469 174.600 -0.000 0.000 1.035 191 S CA 1.513 59.713 58.200 -0.000 0.000 1.025 191 S CB -0.341 62.859 63.200 -0.000 0.000 0.902 191 S HN 0.403 nan 8.310 nan 0.000 0.440 192 R N 1.506 122.006 120.500 -0.000 0.000 2.091 192 R HA -0.130 4.210 4.340 -0.000 0.000 0.238 192 R C 2.338 178.638 176.300 -0.000 0.000 1.136 192 R CA 1.765 57.865 56.100 -0.000 0.000 0.959 192 R CB -0.209 30.091 30.300 -0.000 0.000 0.856 192 R HN 0.330 nan 8.270 nan 0.000 0.437 193 K N 0.409 120.809 120.400 -0.000 0.000 2.026 193 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 193 K C 2.048 178.648 176.600 -0.000 0.000 1.048 193 K CA 1.827 58.114 56.287 -0.000 0.000 0.929 193 K CB -0.129 32.371 32.500 -0.000 0.000 0.713 193 K HN 0.229 nan 8.250 nan 0.000 0.439 194 I N 1.185 121.755 120.570 -0.000 0.000 2.226 194 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 194 I C 2.196 178.312 176.117 -0.000 0.000 1.100 194 I CA 1.064 62.364 61.300 -0.000 0.000 1.374 194 I CB -0.204 37.796 38.000 -0.000 0.000 1.057 194 I HN 0.185 nan 8.210 nan 0.000 0.413 195 L N 0.113 121.336 121.223 -0.000 0.000 2.141 195 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 195 L C 2.729 179.599 176.870 -0.000 0.000 1.094 195 L CA 1.148 55.988 54.840 -0.000 0.000 0.763 195 L CB -0.486 41.573 42.059 -0.000 0.000 0.908 195 L HN 0.162 nan 8.230 nan 0.000 0.437 196 R N -0.154 120.346 120.500 -0.000 0.000 2.096 196 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 196 R C 2.512 178.812 176.300 -0.000 0.000 1.127 196 R CA 1.639 57.739 56.100 -0.000 0.000 0.968 196 R CB -0.321 29.979 30.300 -0.000 0.000 0.861 196 R HN 0.430 nan 8.270 nan 0.000 0.440 197 S N -0.034 115.666 115.700 -0.000 0.000 2.515 197 S HA 0.002 4.471 4.470 -0.000 0.000 0.231 197 S C 1.194 175.794 174.600 -0.000 0.000 0.987 197 S CA 0.163 58.362 58.200 -0.000 0.000 0.936 197 S CB -0.039 63.161 63.200 -0.000 0.000 0.766 197 S HN 0.035 nan 8.310 nan 0.000 0.528 198 M N 0.000 119.600 119.600 -0.000 0.000 2.572 198 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 198 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 198 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 198 M HN 0.000 nan 8.290 nan 0.000 0.411