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 2wt7_1_A DATA FIRST_RESID 138 DATA SEQUENCE EKRRIRRERN KMAAAKCRNR RRELTDTLQA ETDQLEDEKS ALQTEIANLL DATA SEQUENCE KEKEKLEFIL AAH 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 138 E HA 0.000 nan 4.350 nan 0.000 0.291 138 E C 0.000 176.600 176.600 -0.000 0.000 1.382 138 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 138 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 139 K N 0.568 120.968 120.400 -0.000 0.000 2.418 139 K HA 0.198 4.518 4.320 -0.000 0.000 0.195 139 K C 1.959 178.559 176.600 -0.000 0.000 1.035 139 K CA 0.695 56.982 56.287 -0.000 0.000 1.003 139 K CB 0.190 32.690 32.500 -0.000 0.000 0.793 139 K HN 0.003 nan 8.250 nan 0.000 0.494 140 R N 1.088 121.588 120.500 -0.000 0.000 2.055 140 R HA -0.012 4.328 4.340 -0.000 0.000 0.226 140 R C 2.333 178.633 176.300 -0.000 0.000 1.135 140 R CA 1.108 57.208 56.100 -0.000 0.000 0.959 140 R CB 0.038 30.338 30.300 -0.000 0.000 0.854 140 R HN 0.004 nan 8.270 nan 0.000 0.431 141 R N 0.534 121.034 120.500 -0.000 0.000 2.081 141 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 141 R C 2.155 178.455 176.300 -0.000 0.000 1.131 141 R CA 1.651 57.751 56.100 -0.000 0.000 0.960 141 R CB -0.248 30.052 30.300 -0.000 0.000 0.856 141 R HN 0.290 nan 8.270 nan 0.000 0.436 142 I N 0.737 121.307 120.570 -0.000 0.000 2.286 142 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 142 I C 2.584 178.701 176.117 -0.000 0.000 1.104 142 I CA 1.326 62.626 61.300 -0.000 0.000 1.397 142 I CB -0.264 37.736 38.000 -0.000 0.000 1.072 142 I HN 0.243 nan 8.210 nan 0.000 0.417 143 R N 1.271 121.771 120.500 -0.000 0.000 2.115 143 R HA -0.102 4.238 4.340 -0.000 0.000 0.230 143 R C 2.227 178.527 176.300 -0.000 0.000 1.111 143 R CA 1.190 57.289 56.100 -0.000 0.000 0.976 143 R CB -0.468 29.832 30.300 -0.000 0.000 0.870 143 R HN 0.203 nan 8.270 nan 0.000 0.445 144 R N 0.758 121.258 120.500 -0.000 0.000 2.081 144 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 144 R C 2.175 178.475 176.300 -0.000 0.000 1.131 144 R CA 2.058 58.158 56.100 -0.000 0.000 0.960 144 R CB -0.199 30.101 30.300 -0.000 0.000 0.856 144 R HN 0.493 nan 8.270 nan 0.000 0.436 145 E N 0.147 120.347 120.200 -0.000 0.000 2.051 145 E HA -0.186 4.163 4.350 -0.000 0.000 0.192 145 E C 2.140 178.740 176.600 -0.000 0.000 0.991 145 E CA 1.118 57.518 56.400 -0.000 0.000 0.799 145 E CB -0.031 29.669 29.700 -0.000 0.000 0.748 145 E HN 0.284 nan 8.360 nan 0.000 0.449 146 R N 0.685 121.185 120.500 -0.000 0.000 2.092 146 R HA -0.059 4.281 4.340 -0.000 0.000 0.231 146 R C 2.315 178.615 176.300 -0.000 0.000 1.119 146 R CA 1.069 57.169 56.100 -0.000 0.000 0.970 146 R CB -0.322 29.978 30.300 -0.000 0.000 0.864 146 R HN 0.210 nan 8.270 nan 0.000 0.440 147 N N 1.402 120.102 118.700 -0.000 0.000 2.188 147 N HA -0.187 4.553 4.740 -0.000 0.000 0.184 147 N C 1.720 177.230 175.510 -0.000 0.000 1.018 147 N CA 1.023 54.073 53.050 -0.000 0.000 0.858 147 N CB 0.131 38.618 38.487 -0.000 0.000 0.989 147 N HN 0.140 nan 8.380 nan 0.000 0.426 148 K N 0.841 121.241 120.400 -0.000 0.000 2.063 148 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 148 K C 2.276 178.876 176.600 -0.000 0.000 1.048 148 K CA 1.287 57.574 56.287 -0.000 0.000 0.928 148 K CB -0.134 32.366 32.500 -0.000 0.000 0.713 148 K HN 0.195 nan 8.250 nan 0.000 0.442 149 M N -0.098 119.502 119.600 -0.000 0.000 2.175 149 M HA -0.104 4.376 4.480 -0.000 0.000 0.264 149 M C 1.910 178.210 176.300 -0.000 0.000 1.063 149 M CA 1.720 57.020 55.300 -0.000 0.000 1.119 149 M CB -0.039 32.561 32.600 -0.000 0.000 1.377 149 M HN 0.211 nan 8.290 nan 0.000 0.415 150 A N 0.222 123.042 122.820 -0.000 0.000 1.968 150 A HA 0.067 4.387 4.320 -0.000 0.000 0.217 150 A C 2.287 179.871 177.584 -0.000 0.000 1.169 150 A CA 1.535 53.572 52.037 -0.000 0.000 0.638 150 A CB -1.004 17.996 19.000 -0.000 0.000 0.812 150 A HN 0.654 nan 8.150 nan 0.000 0.446 151 A N 0.053 122.873 122.820 -0.000 0.000 1.873 151 A HA 0.192 4.512 4.320 -0.000 0.000 0.215 151 A C 2.508 180.092 177.584 -0.000 0.000 1.186 151 A CA 1.942 53.979 52.037 -0.000 0.000 0.616 151 A CB -1.051 17.949 19.000 -0.000 0.000 0.823 151 A HN 1.021 nan 8.150 nan 0.000 0.442 152 A N -0.126 122.694 122.820 -0.000 0.000 1.908 152 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 152 A C 2.152 179.736 177.584 -0.000 0.000 1.181 152 A CA 2.153 54.190 52.037 -0.000 0.000 0.627 152 A CB -0.472 18.528 19.000 -0.000 0.000 0.818 152 A HN 0.566 nan 8.150 nan 0.000 0.445 153 K N -0.931 119.469 120.400 -0.000 0.000 2.097 153 K HA -0.144 4.176 4.320 -0.000 0.000 0.205 153 K C 2.121 178.720 176.600 -0.000 0.000 1.050 153 K CA 1.362 57.649 56.287 -0.000 0.000 0.938 153 K CB -0.441 32.059 32.500 -0.000 0.000 0.718 153 K HN 0.512 nan 8.250 nan 0.000 0.442 154 C N 1.105 120.405 119.300 -0.000 0.000 2.453 154 C HA -0.000 4.460 4.460 -0.000 0.000 0.277 154 C C 2.618 177.607 174.990 -0.000 0.000 1.262 154 C CA 0.820 59.838 59.018 -0.000 0.000 1.718 154 C CB -0.758 26.982 27.740 -0.000 0.000 2.031 154 C HN 0.491 nan 8.230 nan 0.000 0.480 155 R N 0.527 121.027 120.500 -0.000 0.000 2.073 155 R HA -0.148 4.192 4.340 -0.000 0.000 0.234 155 R C 2.073 178.373 176.300 -0.000 0.000 1.134 155 R CA 1.998 58.097 56.100 -0.000 0.000 0.952 155 R CB -0.704 29.596 30.300 -0.000 0.000 0.850 155 R HN 0.636 nan 8.270 nan 0.000 0.433 156 N N 1.003 119.703 118.700 -0.000 0.000 2.120 156 N HA -0.197 4.543 4.740 -0.000 0.000 0.188 156 N C 1.832 177.342 175.510 -0.000 0.000 1.024 156 N CA 1.342 54.392 53.050 -0.000 0.000 0.852 156 N CB -0.026 38.460 38.487 -0.000 0.000 1.003 156 N HN 0.094 nan 8.380 nan 0.000 0.424 157 R N 0.408 120.908 120.500 -0.000 0.000 2.092 157 R HA -0.058 4.282 4.340 -0.000 0.000 0.231 157 R C 2.363 178.663 176.300 -0.000 0.000 1.119 157 R CA 1.099 57.199 56.100 -0.000 0.000 0.970 157 R CB -0.245 30.055 30.300 -0.000 0.000 0.864 157 R HN 0.229 nan 8.270 nan 0.000 0.440 158 R N 0.341 120.841 120.500 -0.000 0.000 2.081 158 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 158 R C 2.305 178.605 176.300 -0.000 0.000 1.131 158 R CA 1.397 57.497 56.100 -0.000 0.000 0.960 158 R CB -0.181 30.118 30.300 -0.000 0.000 0.856 158 R HN 0.196 nan 8.270 nan 0.000 0.436 159 R N 0.377 120.877 120.500 -0.000 0.000 2.083 159 R HA -0.186 4.154 4.340 -0.000 0.000 0.237 159 R C 2.269 178.568 176.300 -0.000 0.000 1.137 159 R CA 1.988 58.088 56.100 -0.000 0.000 0.951 159 R CB -0.290 30.010 30.300 -0.000 0.000 0.851 159 R HN 0.447 nan 8.270 nan 0.000 0.434 160 E N 0.613 120.813 120.200 -0.000 0.000 2.106 160 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 160 E C 2.055 178.654 176.600 -0.000 0.000 0.984 160 E CA 0.810 57.210 56.400 -0.000 0.000 0.806 160 E CB 0.011 29.711 29.700 -0.000 0.000 0.750 160 E HN 0.267 nan 8.360 nan 0.000 0.458 161 L N 0.268 121.490 121.223 -0.000 0.000 2.141 161 L HA -0.128 4.211 4.340 -0.000 0.000 0.209 161 L C 2.545 179.415 176.870 -0.000 0.000 1.094 161 L CA 1.314 56.154 54.840 -0.000 0.000 0.763 161 L CB -0.436 41.622 42.059 -0.000 0.000 0.908 161 L HN 0.168 nan 8.230 nan 0.000 0.437 162 T N -0.998 113.556 114.554 -0.000 0.000 2.777 162 T HA -0.151 4.199 4.350 -0.000 0.000 0.266 162 T C 1.432 176.131 174.700 -0.000 0.000 1.040 162 T CA 1.356 63.456 62.100 -0.000 0.000 1.141 162 T CB -0.206 68.661 68.868 -0.000 0.000 0.868 162 T HN 0.296 nan 8.240 nan 0.000 0.444 163 D N 0.951 121.351 120.400 -0.000 0.000 2.097 163 D HA -0.070 4.570 4.640 -0.000 0.000 0.195 163 D C 2.355 178.655 176.300 -0.001 0.000 0.989 163 D CA 1.229 55.228 54.000 -0.000 0.000 0.827 163 D CB -0.674 40.126 40.800 -0.000 0.000 0.966 163 D HN 0.272 nan 8.370 nan 0.000 0.456 164 T N 1.087 115.641 114.554 -0.001 0.000 2.708 164 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 164 T C 1.848 176.548 174.700 -0.001 0.000 1.037 164 T CA 0.530 62.630 62.100 -0.001 0.000 1.146 164 T CB -0.309 68.559 68.868 -0.001 0.000 0.865 164 T HN 0.012 nan 8.240 nan 0.000 0.435 165 L N 1.403 122.626 121.223 -0.001 0.000 2.046 165 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 165 L C 2.457 179.327 176.870 -0.001 0.000 1.077 165 L CA 1.860 56.700 54.840 -0.001 0.000 0.747 165 L CB -0.935 41.124 42.059 -0.000 0.000 0.896 165 L HN 0.142 nan 8.230 nan 0.000 0.432 166 Q N -0.247 119.553 119.800 -0.001 0.000 2.124 166 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 166 Q C 2.121 178.120 176.000 -0.001 0.000 0.977 166 Q CA 2.076 57.879 55.803 -0.001 0.000 0.850 166 Q CB -0.428 28.310 28.738 -0.001 0.000 0.901 166 Q HN 0.595 nan 8.270 nan 0.000 0.429 167 A N 0.043 122.862 122.820 -0.001 0.000 1.898 167 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 167 A C 2.022 179.606 177.584 -0.001 0.000 1.181 167 A CA 1.718 53.754 52.037 -0.001 0.000 0.620 167 A CB -0.746 18.254 19.000 -0.001 0.000 0.819 167 A HN 0.499 nan 8.150 nan 0.000 0.442 168 E N -0.208 119.991 120.200 -0.001 0.000 2.077 168 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 168 E C 1.928 178.527 176.600 -0.001 0.000 0.989 168 E CA 2.111 58.510 56.400 -0.001 0.000 0.800 168 E CB -0.693 29.006 29.700 -0.001 0.000 0.746 168 E HN 0.443 nan 8.360 nan 0.000 0.452 169 T N 0.677 115.231 114.554 -0.001 0.000 2.746 169 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 169 T C 1.074 175.774 174.700 -0.001 0.000 1.039 169 T CA 1.419 63.519 62.100 -0.001 0.000 1.142 169 T CB -0.435 68.432 68.868 -0.001 0.000 0.866 169 T HN 0.225 nan 8.240 nan 0.000 0.444 170 D N 0.799 121.199 120.400 -0.001 0.000 2.117 170 D HA -0.098 4.542 4.640 -0.000 0.000 0.197 170 D C 2.153 178.453 176.300 -0.001 0.000 0.987 170 D CA 0.923 54.923 54.000 -0.001 0.000 0.829 170 D CB -0.344 40.456 40.800 -0.001 0.000 0.961 170 D HN 0.467 nan 8.370 nan 0.000 0.460 171 Q N 0.048 119.848 119.800 -0.001 0.000 2.084 171 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 171 Q C 2.246 178.245 176.000 -0.001 0.000 0.978 171 Q CA 0.817 56.619 55.803 -0.001 0.000 0.844 171 Q CB -0.080 28.657 28.738 -0.001 0.000 0.898 171 Q HN 0.284 nan 8.270 nan 0.000 0.426 172 L N 0.361 121.584 121.223 -0.001 0.000 2.093 172 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 172 L C 2.195 179.064 176.870 -0.001 0.000 1.085 172 L CA 1.294 56.133 54.840 -0.001 0.000 0.755 172 L CB -0.248 41.810 42.059 -0.001 0.000 0.904 172 L HN 0.248 nan 8.230 nan 0.000 0.435 173 E N -0.181 120.019 120.200 -0.001 0.000 2.150 173 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 173 E C 1.688 178.286 176.600 -0.002 0.000 0.985 173 E CA 0.958 57.357 56.400 -0.001 0.000 0.814 173 E CB 0.037 29.737 29.700 -0.001 0.000 0.752 173 E HN 0.421 nan 8.360 nan 0.000 0.466 174 D N 0.873 121.272 120.400 -0.002 0.000 2.097 174 D HA -0.149 4.491 4.640 -0.000 0.000 0.195 174 D C 1.705 178.004 176.300 -0.002 0.000 0.989 174 D CA 1.062 55.061 54.000 -0.002 0.000 0.827 174 D CB -0.100 40.699 40.800 -0.002 0.000 0.966 174 D HN 0.240 nan 8.370 nan 0.000 0.456 175 E N 0.562 120.761 120.200 -0.002 0.000 2.072 175 E HA -0.173 4.176 4.350 -0.000 0.000 0.191 175 E C 2.028 178.626 176.600 -0.003 0.000 0.985 175 E CA 0.840 57.238 56.400 -0.002 0.000 0.801 175 E CB -0.001 29.697 29.700 -0.002 0.000 0.750 175 E HN 0.209 nan 8.360 nan 0.000 0.452 176 K N 0.760 121.159 120.400 -0.002 0.000 2.057 176 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 176 K C 2.333 178.931 176.600 -0.003 0.000 1.049 176 K CA 1.663 57.949 56.287 -0.002 0.000 0.931 176 K CB -0.167 32.332 32.500 -0.002 0.000 0.714 176 K HN -0.065 nan 8.250 nan 0.000 0.440 177 S N -0.259 115.440 115.700 -0.003 0.000 2.383 177 S HA -0.069 4.401 4.470 -0.000 0.000 0.227 177 S C 1.951 176.549 174.600 -0.004 0.000 1.026 177 S CA 1.086 59.285 58.200 -0.003 0.000 0.981 177 S CB -0.363 62.836 63.200 -0.003 0.000 0.818 177 S HN 0.524 nan 8.310 nan 0.000 0.472 178 A N 1.092 123.910 122.820 -0.004 0.000 1.933 178 A HA 0.060 4.380 4.320 -0.000 0.000 0.218 178 A C 2.110 179.691 177.584 -0.005 0.000 1.175 178 A CA 1.211 53.245 52.037 -0.004 0.000 0.628 178 A CB -0.633 18.365 19.000 -0.004 0.000 0.814 178 A HN 0.565 nan 8.150 nan 0.000 0.444 179 L N -1.038 120.182 121.223 -0.004 0.000 2.109 179 L HA -0.199 4.141 4.340 -0.000 0.000 0.207 179 L C 2.800 179.667 176.870 -0.005 0.000 1.086 179 L CA 1.238 56.075 54.840 -0.005 0.000 0.760 179 L CB -0.507 41.550 42.059 -0.004 0.000 0.910 179 L HN 0.457 nan 8.230 nan 0.000 0.437 180 Q N -0.730 119.067 119.800 -0.005 0.000 2.119 180 Q HA -0.160 4.180 4.340 -0.000 0.000 0.201 180 Q C 2.177 178.173 176.000 -0.007 0.000 0.972 180 Q CA 1.880 57.680 55.803 -0.005 0.000 0.847 180 Q CB -0.193 28.543 28.738 -0.004 0.000 0.903 180 Q HN 0.435 nan 8.270 nan 0.000 0.433 181 T N 0.783 115.333 114.554 -0.006 0.000 2.777 181 T HA -0.178 4.172 4.350 -0.000 0.000 0.266 181 T C 1.635 176.329 174.700 -0.009 0.000 1.040 181 T CA 1.325 63.421 62.100 -0.008 0.000 1.141 181 T CB -0.125 68.739 68.868 -0.007 0.000 0.868 181 T HN 0.360 nan 8.240 nan 0.000 0.444 182 E N 0.414 120.609 120.200 -0.009 0.000 2.110 182 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 182 E C 2.106 178.699 176.600 -0.012 0.000 0.988 182 E CA 0.859 57.253 56.400 -0.010 0.000 0.804 182 E CB -0.196 29.499 29.700 -0.008 0.000 0.745 182 E HN 0.474 nan 8.360 nan 0.000 0.458 183 I N 0.779 121.343 120.570 -0.011 0.000 2.226 183 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 183 I C 2.496 178.604 176.117 -0.015 0.000 1.100 183 I CA 1.101 62.394 61.300 -0.012 0.000 1.374 183 I CB -0.240 37.755 38.000 -0.009 0.000 1.057 183 I HN 0.181 nan 8.210 nan 0.000 0.413 184 A N 0.657 123.469 122.820 -0.014 0.000 1.933 184 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 184 A C 2.028 179.598 177.584 -0.023 0.000 1.175 184 A CA 1.779 53.806 52.037 -0.017 0.000 0.628 184 A CB -0.569 18.423 19.000 -0.014 0.000 0.814 184 A HN 0.408 nan 8.150 nan 0.000 0.444 185 N N 0.133 118.821 118.700 -0.021 0.000 2.171 185 N HA -0.037 4.703 4.740 -0.000 0.000 0.184 185 N C 1.650 177.142 175.510 -0.030 0.000 1.021 185 N CA 1.140 54.175 53.050 -0.024 0.000 0.854 185 N CB -0.496 37.980 38.487 -0.019 0.000 0.994 185 N HN 0.477 nan 8.380 nan 0.000 0.426 186 L N 0.633 121.841 121.223 -0.026 0.000 2.083 186 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 186 L C 2.178 179.026 176.870 -0.038 0.000 1.083 186 L CA 0.738 55.561 54.840 -0.028 0.000 0.752 186 L CB -0.339 41.708 42.059 -0.020 0.000 0.899 186 L HN 0.130 nan 8.230 nan 0.000 0.433 187 L N -0.325 120.875 121.223 -0.038 0.000 2.056 187 L HA -0.240 4.100 4.340 -0.000 0.000 0.207 187 L C 2.700 179.523 176.870 -0.078 0.000 1.078 187 L CA 1.356 56.167 54.840 -0.049 0.000 0.749 187 L CB -0.416 41.620 42.059 -0.038 0.000 0.901 187 L HN 0.238 nan 8.230 nan 0.000 0.433 188 K N 0.285 120.643 120.400 -0.070 0.000 2.097 188 K HA -0.183 4.137 4.320 -0.000 0.000 0.205 188 K C 1.884 178.422 176.600 -0.104 0.000 1.050 188 K CA 1.371 57.605 56.287 -0.089 0.000 0.938 188 K CB 0.108 32.572 32.500 -0.060 0.000 0.718 188 K HN 0.332 nan 8.250 nan 0.000 0.442 189 E N 0.463 120.617 120.200 -0.076 0.000 2.072 189 E HA -0.176 4.174 4.350 -0.000 0.000 0.190 189 E C 1.993 178.545 176.600 -0.080 0.000 0.982 189 E CA 1.062 57.422 56.400 -0.066 0.000 0.803 189 E CB 0.063 29.737 29.700 -0.043 0.000 0.755 189 E HN 0.226 nan 8.360 nan 0.000 0.453 190 K N 1.365 121.716 120.400 -0.081 0.000 2.057 190 K HA -0.221 4.099 4.320 -0.000 0.000 0.207 190 K C 2.128 178.645 176.600 -0.138 0.000 1.049 190 K CA 1.782 58.022 56.287 -0.078 0.000 0.931 190 K CB 0.007 32.473 32.500 -0.056 0.000 0.714 190 K HN 0.172 nan 8.250 nan 0.000 0.440 191 E N 0.426 120.483 120.200 -0.238 0.000 2.152 191 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 191 E C 1.996 178.209 176.600 -0.646 0.000 0.983 191 E CA 0.814 56.901 56.400 -0.523 0.000 0.818 191 E CB -0.124 29.186 29.700 -0.649 0.000 0.758 191 E HN 0.209 nan 8.360 nan 0.000 0.467 192 K N 1.076 121.267 120.400 -0.348 0.000 2.020 192 K HA -0.156 4.164 4.320 -0.000 0.000 0.212 192 K C 2.255 178.808 176.600 -0.078 0.000 1.050 192 K CA 1.644 57.816 56.287 -0.192 0.000 0.929 192 K CB -0.148 32.291 32.500 -0.102 0.000 0.714 192 K HN 0.192 nan 8.250 nan 0.000 0.443 193 L N 0.559 121.747 121.223 -0.058 0.000 2.046 193 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 193 L C 2.665 179.573 176.870 0.062 0.000 1.077 193 L CA 1.509 56.353 54.840 0.006 0.000 0.747 193 L CB -0.450 41.606 42.059 -0.005 0.000 0.896 193 L HN 0.419 nan 8.230 nan 0.000 0.432 194 E N 0.159 120.393 120.200 0.057 0.000 2.058 194 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 194 E C 2.158 178.978 176.600 0.368 0.000 0.997 194 E CA 1.494 58.002 56.400 0.180 0.000 0.801 194 E CB -0.016 29.805 29.700 0.200 0.000 0.746 194 E HN 0.311 nan 8.360 nan 0.000 0.450 195 F N 0.726 120.692 119.950 0.028 0.000 2.234 195 F HA -0.033 4.494 4.527 0.000 0.000 0.299 195 F C 2.166 178.000 175.800 0.056 0.000 1.087 195 F CA 0.474 58.491 58.000 0.028 0.000 1.340 195 F CB -0.621 38.391 39.000 0.021 0.000 1.031 195 F HN 0.098 nan 8.300 nan 0.000 0.500 196 I N -0.686 120.050 120.570 0.277 0.000 2.142 196 I HA -0.300 3.870 4.170 -0.000 0.000 0.240 196 I C 2.231 178.524 176.117 0.293 0.000 1.078 196 I CA 0.906 62.370 61.300 0.274 0.000 1.343 196 I CB -0.443 37.651 38.000 0.156 0.000 1.046 196 I HN 0.012 nan 8.210 nan 0.000 0.405 197 L N 0.703 122.035 121.223 0.183 0.000 2.083 197 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 197 L C 2.593 179.536 176.870 0.122 0.000 1.083 197 L CA 2.104 57.026 54.840 0.138 0.000 0.752 197 L CB -1.303 40.814 42.059 0.096 0.000 0.899 197 L HN 0.212 nan 8.230 nan 0.000 0.433 198 A N -1.117 121.767 122.820 0.108 0.000 2.016 198 A HA 0.098 4.418 4.320 -0.000 0.000 0.217 198 A C 2.358 179.935 177.584 -0.011 0.000 1.162 198 A CA 1.177 53.237 52.037 0.038 0.000 0.662 198 A CB -0.585 18.418 19.000 0.004 0.000 0.812 198 A HN 0.332 nan 8.150 nan 0.000 0.450 199 A N -1.310 121.496 122.820 -0.023 0.000 2.169 199 A HA 0.283 4.603 4.320 -0.000 0.000 0.212 199 A C 0.855 178.237 177.584 -0.337 0.000 1.153 199 A CA 0.547 52.465 52.037 -0.198 0.000 0.756 199 A CB -0.258 18.581 19.000 -0.269 0.000 0.813 199 A HN 0.649 nan 8.150 nan 0.000 0.471 200 H N 0.000 119.078 119.070 0.013 0.000 2.539 200 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 200 H CA 0.000 56.055 56.048 0.012 0.000 1.023 200 H CB 0.000 29.772 29.762 0.017 0.000 1.292 200 H HN 0.000 nan 8.280 nan 0.000 0.496