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 2caz_1_C DATA FIRST_RESID 139 DATA SEQUENCE SDFSEKYGDI ALKKKLEQNT KKLDEESSQL ETTTRSIDSA DDLDQFIKNY DATA SEQUENCE LDIRTQYHLR REKLA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 139 S C 0.000 174.630 174.600 0.050 0.000 1.055 139 S CA 0.000 58.227 58.200 0.044 0.000 1.107 139 S CB 0.000 63.220 63.200 0.034 0.000 0.593 140 D N 0.798 121.248 120.400 0.083 0.000 2.369 140 D HA 0.262 4.902 4.640 -0.001 0.000 0.231 140 D C 1.496 177.877 176.300 0.135 0.000 0.967 140 D CA 0.866 54.921 54.000 0.091 0.000 0.905 140 D CB -0.214 40.641 40.800 0.091 0.000 1.044 140 D HN 0.348 nan 8.370 nan 0.000 0.487 141 F N 1.797 121.765 119.950 0.030 0.000 2.074 141 F HA -0.069 4.458 4.527 -0.001 0.000 0.290 141 F C 2.514 178.365 175.800 0.085 0.000 1.118 141 F CA 2.447 60.477 58.000 0.048 0.000 1.199 141 F CB -1.043 37.962 39.000 0.009 0.000 1.012 141 F HN 0.010 nan 8.300 nan 0.000 0.472 142 S N -0.048 115.478 115.700 -0.290 0.000 2.414 142 S HA -0.408 4.062 4.470 -0.001 0.000 0.241 142 S C 1.900 176.387 174.600 -0.189 0.000 1.079 142 S CA 1.710 59.725 58.200 -0.309 0.000 1.087 142 S CB -1.191 61.964 63.200 -0.075 0.000 0.927 142 S HN 0.673 nan 8.310 nan 0.000 0.456 143 E N 1.993 122.138 120.200 -0.092 0.000 1.997 143 E HA -0.160 4.190 4.350 -0.001 0.000 0.201 143 E C 2.016 178.576 176.600 -0.067 0.000 1.011 143 E CA 1.722 58.090 56.400 -0.053 0.000 0.847 143 E CB -0.408 29.285 29.700 -0.012 0.000 0.787 143 E HN 0.490 nan 8.360 nan 0.000 0.472 144 K N -0.978 119.399 120.400 -0.039 0.000 2.442 144 K HA -0.166 4.153 4.320 -0.001 0.000 0.199 144 K C 1.511 178.059 176.600 -0.086 0.000 1.044 144 K CA 1.155 57.424 56.287 -0.029 0.000 0.941 144 K CB -0.481 32.045 32.500 0.043 0.000 0.759 144 K HN 0.357 nan 8.250 nan 0.000 0.472 145 Y N -1.213 118.905 120.300 -0.305 0.000 2.478 145 Y HA 0.248 4.797 4.550 -0.001 0.000 0.261 145 Y C 1.898 177.653 175.900 -0.243 0.000 1.127 145 Y CA 0.526 58.407 58.100 -0.365 0.000 1.288 145 Y CB 0.253 38.214 38.460 -0.833 0.000 1.084 145 Y HN 0.132 nan 8.280 nan 0.000 0.530 146 G N -0.136 108.597 108.800 -0.113 0.000 2.432 146 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.219 146 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.219 146 G C 1.246 176.066 174.900 -0.133 0.000 1.135 146 G CA 1.242 46.285 45.100 -0.095 0.000 0.767 146 G HN 0.292 nan 8.290 nan 0.000 0.550 147 D N 1.025 121.328 120.400 -0.161 0.000 2.084 147 D HA -0.103 4.537 4.640 -0.001 0.000 0.196 147 D C 2.676 178.847 176.300 -0.216 0.000 0.985 147 D CA 0.601 54.507 54.000 -0.157 0.000 0.826 147 D CB -0.222 40.498 40.800 -0.133 0.000 0.978 147 D HN 0.253 nan 8.370 nan 0.000 0.456 148 I N 1.421 121.769 120.570 -0.369 0.000 2.226 148 I HA -0.215 3.955 4.170 -0.001 0.000 0.245 148 I C 2.551 178.472 176.117 -0.327 0.000 1.100 148 I CA 0.830 61.865 61.300 -0.443 0.000 1.374 148 I CB -1.426 36.051 38.000 -0.872 0.000 1.057 148 I HN -0.120 nan 8.210 nan 0.000 0.413 149 A N 1.674 124.308 122.820 -0.309 0.000 1.915 149 A HA -0.223 4.096 4.320 -0.001 0.000 0.220 149 A C 2.444 179.978 177.584 -0.083 0.000 1.198 149 A CA 2.006 53.970 52.037 -0.121 0.000 0.647 149 A CB -0.958 18.012 19.000 -0.050 0.000 0.825 149 A HN 0.447 nan 8.150 nan 0.000 0.456 150 L N -1.662 119.507 121.223 -0.091 0.000 2.102 150 L HA -0.070 4.270 4.340 -0.001 0.000 0.202 150 L C 2.547 179.374 176.870 -0.072 0.000 1.076 150 L CA 1.479 56.278 54.840 -0.068 0.000 0.761 150 L CB -0.440 41.581 42.059 -0.062 0.000 0.921 150 L HN 0.403 nan 8.230 nan 0.000 0.444 151 K N 0.480 120.825 120.400 -0.091 0.000 2.189 151 K HA -0.291 4.029 4.320 -0.001 0.000 0.207 151 K C 2.147 178.707 176.600 -0.067 0.000 1.046 151 K CA 1.672 57.910 56.287 -0.082 0.000 0.928 151 K CB 0.082 32.525 32.500 -0.096 0.000 0.720 151 K HN -0.075 nan 8.250 nan 0.000 0.458 152 K N 0.880 121.240 120.400 -0.066 0.000 2.076 152 K HA -0.015 4.304 4.320 -0.001 0.000 0.204 152 K C 1.634 178.216 176.600 -0.031 0.000 1.051 152 K CA 1.506 57.767 56.287 -0.043 0.000 0.949 152 K CB 0.110 32.590 32.500 -0.035 0.000 0.726 152 K HN 0.033 nan 8.250 nan 0.000 0.443 153 K N -0.239 120.142 120.400 -0.031 0.000 2.103 153 K HA -0.047 4.272 4.320 -0.001 0.000 0.204 153 K C 1.940 178.523 176.600 -0.028 0.000 1.052 153 K CA 0.990 57.264 56.287 -0.023 0.000 0.945 153 K CB -0.102 32.387 32.500 -0.019 0.000 0.722 153 K HN -0.023 nan 8.250 nan 0.000 0.443 154 L N 1.576 122.777 121.223 -0.038 0.000 1.994 154 L HA -0.207 4.133 4.340 -0.001 0.000 0.208 154 L C 2.326 179.169 176.870 -0.045 0.000 1.071 154 L CA 1.656 56.468 54.840 -0.046 0.000 0.745 154 L CB -0.443 41.582 42.059 -0.057 0.000 0.892 154 L HN 0.189 nan 8.230 nan 0.000 0.431 155 E N -0.296 119.879 120.200 -0.042 0.000 2.113 155 E HA -0.345 4.005 4.350 -0.001 0.000 0.210 155 E C 2.137 178.726 176.600 -0.019 0.000 1.040 155 E CA 2.177 58.556 56.400 -0.033 0.000 0.847 155 E CB -0.178 29.505 29.700 -0.027 0.000 0.755 155 E HN 0.604 nan 8.360 nan 0.000 0.459 156 Q N -0.265 119.526 119.800 -0.015 0.000 2.030 156 Q HA -0.171 4.169 4.340 -0.001 0.000 0.204 156 Q C 2.019 178.018 176.000 -0.001 0.000 0.986 156 Q CA 1.454 57.254 55.803 -0.005 0.000 0.843 156 Q CB -0.224 28.512 28.738 -0.005 0.000 0.904 156 Q HN 0.285 nan 8.270 nan 0.000 0.420 157 N N 0.183 118.877 118.700 -0.009 0.000 2.037 157 N HA -0.164 4.575 4.740 -0.001 0.000 0.196 157 N C 1.868 177.384 175.510 0.010 0.000 1.034 157 N CA 1.942 54.988 53.050 -0.006 0.000 0.861 157 N CB -1.032 37.443 38.487 -0.020 0.000 1.039 157 N HN 0.197 nan 8.380 nan 0.000 0.427 158 T N 2.068 116.620 114.554 -0.004 0.000 2.597 158 T HA -0.161 4.188 4.350 -0.001 0.000 0.267 158 T C 1.877 176.642 174.700 0.108 0.000 1.053 158 T CA 1.329 63.449 62.100 0.034 0.000 1.165 158 T CB -0.181 68.652 68.868 -0.058 0.000 0.863 158 T HN 0.273 nan 8.240 nan 0.000 0.427 159 K N 0.821 121.255 120.400 0.057 0.000 2.015 159 K HA -0.228 4.091 4.320 -0.001 0.000 0.216 159 K C 2.440 179.061 176.600 0.034 0.000 1.052 159 K CA 1.774 58.088 56.287 0.046 0.000 0.937 159 K CB -0.335 32.179 32.500 0.023 0.000 0.719 159 K HN 0.337 nan 8.250 nan 0.000 0.446 160 K N 0.729 121.143 120.400 0.024 0.000 2.089 160 K HA -0.196 4.123 4.320 -0.001 0.000 0.210 160 K C 2.107 178.713 176.600 0.009 0.000 1.048 160 K CA 1.302 57.597 56.287 0.013 0.000 0.926 160 K CB -0.019 32.486 32.500 0.008 0.000 0.714 160 K HN 0.038 nan 8.250 nan 0.000 0.448 161 L N 1.528 122.769 121.223 0.030 0.000 2.023 161 L HA -0.158 4.182 4.340 -0.001 0.000 0.205 161 L C 2.470 179.302 176.870 -0.062 0.000 1.073 161 L CA 1.770 56.617 54.840 0.011 0.000 0.745 161 L CB -1.408 40.701 42.059 0.083 0.000 0.900 161 L HN 0.432 nan 8.230 nan 0.000 0.435 162 D N 0.200 120.555 120.400 -0.075 0.000 2.116 162 D HA -0.273 4.366 4.640 -0.001 0.000 0.193 162 D C 1.948 178.181 176.300 -0.112 0.000 0.998 162 D CA 1.585 55.452 54.000 -0.221 0.000 0.836 162 D CB 0.274 40.951 40.800 -0.205 0.000 0.951 162 D HN 0.223 nan 8.370 nan 0.000 0.449 163 E N 1.059 121.230 120.200 -0.048 0.000 2.108 163 E HA -0.249 4.100 4.350 -0.001 0.000 0.203 163 E C 1.953 178.542 176.600 -0.017 0.000 1.022 163 E CA 2.006 58.393 56.400 -0.022 0.000 0.823 163 E CB -0.365 29.331 29.700 -0.006 0.000 0.744 163 E HN 0.434 nan 8.360 nan 0.000 0.456 164 E N -0.515 119.670 120.200 -0.025 0.000 2.031 164 E HA -0.190 4.160 4.350 -0.001 0.000 0.193 164 E C 2.007 178.607 176.600 -0.000 0.000 0.994 164 E CA 1.847 58.238 56.400 -0.014 0.000 0.800 164 E CB -0.265 29.418 29.700 -0.029 0.000 0.752 164 E HN 0.395 nan 8.360 nan 0.000 0.447 165 S N -0.325 115.348 115.700 -0.046 0.000 2.419 165 S HA -0.132 4.337 4.470 -0.001 0.000 0.235 165 S C 2.157 176.841 174.600 0.140 0.000 1.019 165 S CA 1.320 59.526 58.200 0.010 0.000 0.982 165 S CB -0.205 62.873 63.200 -0.203 0.000 0.789 165 S HN 0.112 nan 8.310 nan 0.000 0.490 166 S N 2.056 117.789 115.700 0.055 0.000 2.355 166 S HA -0.090 4.379 4.470 -0.001 0.000 0.222 166 S C 2.170 176.811 174.600 0.069 0.000 1.031 166 S CA 1.291 59.528 58.200 0.061 0.000 0.993 166 S CB -0.397 62.815 63.200 0.020 0.000 0.859 166 S HN 0.667 nan 8.310 nan 0.000 0.453 167 Q N 0.398 120.232 119.800 0.056 0.000 2.050 167 Q HA -0.065 4.275 4.340 -0.001 0.000 0.202 167 Q C 2.228 178.281 176.000 0.088 0.000 0.980 167 Q CA 1.119 56.955 55.803 0.056 0.000 0.840 167 Q CB -0.366 28.397 28.738 0.040 0.000 0.898 167 Q HN 0.321 nan 8.270 nan 0.000 0.424 168 L N 1.375 122.671 121.223 0.121 0.000 2.127 168 L HA -0.200 4.140 4.340 -0.001 0.000 0.211 168 L C 1.985 179.003 176.870 0.247 0.000 1.089 168 L CA 1.772 56.725 54.840 0.188 0.000 0.757 168 L CB -0.302 41.887 42.059 0.217 0.000 0.899 168 L HN 0.195 nan 8.230 nan 0.000 0.434 169 E N -1.183 119.143 120.200 0.210 0.000 2.077 169 E HA -0.193 4.157 4.350 -0.001 0.000 0.193 169 E C 1.899 178.543 176.600 0.073 0.000 0.989 169 E CA 1.797 58.286 56.400 0.147 0.000 0.800 169 E CB -0.078 29.683 29.700 0.100 0.000 0.746 169 E HN 0.571 nan 8.360 nan 0.000 0.452 170 T N 0.575 115.166 114.554 0.062 0.000 2.833 170 T HA -0.082 4.267 4.350 -0.001 0.000 0.269 170 T C 1.061 175.774 174.700 0.022 0.000 1.054 170 T CA 1.020 63.138 62.100 0.029 0.000 1.135 170 T CB -0.208 68.676 68.868 0.027 0.000 0.869 170 T HN 0.064 nan 8.240 nan 0.000 0.466 171 T N 3.007 117.591 114.554 0.050 0.000 3.474 171 T HA 0.298 4.647 4.350 -0.001 0.000 0.270 171 T C 0.146 174.843 174.700 -0.005 0.000 1.079 171 T CA 0.040 62.163 62.100 0.039 0.000 1.110 171 T CB -0.342 68.571 68.868 0.076 0.000 1.087 171 T HN 0.200 nan 8.240 nan 0.000 0.784 172 T N 4.397 118.914 114.554 -0.062 0.000 3.038 172 T HA 0.434 4.784 4.350 -0.001 0.000 0.344 172 T C -0.064 174.562 174.700 -0.122 0.000 1.054 172 T CA -0.911 61.096 62.100 -0.154 0.000 1.092 172 T CB 0.304 69.070 68.868 -0.169 0.000 1.031 172 T HN 0.218 nan 8.240 nan 0.000 0.482 173 R N 1.800 122.224 120.500 -0.125 0.000 3.139 173 R HA 0.512 4.851 4.340 -0.001 0.000 0.218 173 R C 1.234 177.480 176.300 -0.090 0.000 1.637 173 R CA -0.981 55.068 56.100 -0.085 0.000 0.971 173 R CB -0.571 29.696 30.300 -0.055 0.000 2.211 173 R HN 0.467 nan 8.270 nan 0.000 0.535 174 S N 1.253 116.915 115.700 -0.063 0.000 2.942 174 S HA 0.112 4.581 4.470 -0.001 0.000 0.244 174 S C 0.434 174.998 174.600 -0.059 0.000 1.011 174 S CA -0.242 57.925 58.200 -0.055 0.000 1.102 174 S CB -1.310 61.867 63.200 -0.038 0.000 0.812 174 S HN 0.282 nan 8.310 nan 0.000 0.486 175 I N 1.128 121.648 120.570 -0.084 0.000 3.115 175 I HA 0.008 4.177 4.170 -0.001 0.000 0.298 175 I C 0.930 177.009 176.117 -0.063 0.000 1.162 175 I CA 0.057 61.308 61.300 -0.081 0.000 1.648 175 I CB -0.061 37.860 38.000 -0.131 0.000 1.551 175 I HN 0.071 nan 8.210 nan 0.000 0.764 176 D N 2.707 123.082 120.400 -0.042 0.000 2.355 176 D HA -0.024 4.615 4.640 -0.001 0.000 0.206 176 D C 0.966 177.254 176.300 -0.021 0.000 1.010 176 D CA 0.460 54.442 54.000 -0.031 0.000 0.875 176 D CB 0.420 41.206 40.800 -0.024 0.000 0.966 176 D HN 0.588 nan 8.370 nan 0.000 0.512 177 S N 0.746 116.435 115.700 -0.018 0.000 2.671 177 S HA 0.254 4.724 4.470 -0.001 0.000 0.331 177 S C 1.303 175.902 174.600 -0.002 0.000 1.182 177 S CA -0.073 58.123 58.200 -0.007 0.000 1.276 177 S CB 0.957 64.155 63.200 -0.003 0.000 1.360 177 S HN 0.153 nan 8.310 nan 0.000 0.563 178 A N 2.448 125.268 122.820 0.001 0.000 2.125 178 A HA -0.132 4.187 4.320 -0.001 0.000 0.219 178 A C 1.822 179.418 177.584 0.021 0.000 1.156 178 A CA 1.534 53.577 52.037 0.009 0.000 0.671 178 A CB -0.692 18.312 19.000 0.007 0.000 0.794 178 A HN 0.815 nan 8.150 nan 0.000 0.459 179 D N -0.207 120.204 120.400 0.019 0.000 2.117 179 D HA -0.153 4.487 4.640 -0.001 0.000 0.197 179 D C 1.224 177.546 176.300 0.037 0.000 0.987 179 D CA 1.659 55.674 54.000 0.025 0.000 0.829 179 D CB -0.060 40.751 40.800 0.018 0.000 0.961 179 D HN 0.353 nan 8.370 nan 0.000 0.460 180 D N -0.567 119.853 120.400 0.035 0.000 2.213 180 D HA -0.058 4.582 4.640 -0.001 0.000 0.205 180 D C 2.043 178.394 176.300 0.085 0.000 0.961 180 D CA 0.121 54.152 54.000 0.052 0.000 0.853 180 D CB -0.245 40.574 40.800 0.032 0.000 0.967 180 D HN 0.218 nan 8.370 nan 0.000 0.496 181 L N 1.411 122.669 121.223 0.058 0.000 2.042 181 L HA -0.181 4.158 4.340 -0.001 0.000 0.210 181 L C 1.261 178.242 176.870 0.185 0.000 1.076 181 L CA 1.841 56.734 54.840 0.089 0.000 0.749 181 L CB -0.383 41.691 42.059 0.025 0.000 0.893 181 L HN -0.179 nan 8.230 nan 0.000 0.432 182 D N -1.015 119.454 120.400 0.115 0.000 2.144 182 D HA -0.203 4.436 4.640 -0.001 0.000 0.199 182 D C 2.195 178.557 176.300 0.103 0.000 0.984 182 D CA 1.029 55.089 54.000 0.100 0.000 0.834 182 D CB -0.058 40.778 40.800 0.060 0.000 0.955 182 D HN 0.372 nan 8.370 nan 0.000 0.465 183 Q N -0.842 119.023 119.800 0.109 0.000 2.230 183 Q HA -0.013 4.327 4.340 -0.001 0.000 0.202 183 Q C 1.705 177.781 176.000 0.126 0.000 0.963 183 Q CA 0.494 56.353 55.803 0.094 0.000 0.866 183 Q CB -0.253 28.534 28.738 0.081 0.000 0.931 183 Q HN 0.377 nan 8.270 nan 0.000 0.452 184 F N -0.403 119.562 119.950 0.026 0.000 2.098 184 F HA -0.104 4.423 4.527 -0.000 0.000 0.294 184 F C 1.637 177.474 175.800 0.062 0.000 1.107 184 F CA 1.084 59.105 58.000 0.035 0.000 1.234 184 F CB -0.314 38.689 39.000 0.006 0.000 1.002 184 F HN 0.029 nan 8.300 nan 0.000 0.472 185 I N 0.978 121.533 120.570 -0.024 0.000 2.053 185 I HA -0.444 3.725 4.170 -0.001 0.000 0.236 185 I C 2.613 178.677 176.117 -0.087 0.000 1.038 185 I CA 2.227 63.468 61.300 -0.098 0.000 1.304 185 I CB -0.585 37.465 38.000 0.083 0.000 1.023 185 I HN 0.200 nan 8.210 nan 0.000 0.395 186 K N 1.372 121.764 120.400 -0.014 0.000 2.090 186 K HA -0.304 4.015 4.320 -0.001 0.000 0.218 186 K C 1.692 178.271 176.600 -0.036 0.000 1.055 186 K CA 2.426 58.707 56.287 -0.009 0.000 0.941 186 K CB -0.604 31.903 32.500 0.011 0.000 0.722 186 K HN 0.336 nan 8.250 nan 0.000 0.458 187 N N -1.090 117.574 118.700 -0.060 0.000 2.171 187 N HA -0.130 4.609 4.740 -0.001 0.000 0.184 187 N C 1.767 177.218 175.510 -0.099 0.000 1.021 187 N CA 1.383 54.394 53.050 -0.066 0.000 0.854 187 N CB -0.359 38.102 38.487 -0.042 0.000 0.994 187 N HN 0.319 nan 8.380 nan 0.000 0.426 188 Y N 2.233 122.330 120.300 -0.338 0.000 2.097 188 Y HA -0.148 4.402 4.550 -0.001 0.000 0.282 188 Y C 2.479 178.272 175.900 -0.178 0.000 1.152 188 Y CA 1.296 59.197 58.100 -0.332 0.000 1.136 188 Y CB -0.614 37.502 38.460 -0.573 0.000 0.975 188 Y HN -0.013 nan 8.280 nan 0.000 0.498 189 L N -0.071 121.149 121.223 -0.006 0.000 1.951 189 L HA -0.343 3.996 4.340 -0.001 0.000 0.222 189 L C 2.377 179.215 176.870 -0.053 0.000 1.078 189 L CA 2.218 57.051 54.840 -0.011 0.000 0.778 189 L CB -0.838 41.230 42.059 0.014 0.000 0.893 189 L HN 0.308 nan 8.230 nan 0.000 0.436 190 D N -0.054 120.320 120.400 -0.044 0.000 2.268 190 D HA -0.310 4.330 4.640 -0.001 0.000 0.189 190 D C 2.034 178.296 176.300 -0.064 0.000 1.010 190 D CA 2.438 56.413 54.000 -0.042 0.000 0.862 190 D CB -0.339 40.439 40.800 -0.036 0.000 0.943 190 D HN 0.455 nan 8.370 nan 0.000 0.451 191 I N -0.192 120.310 120.570 -0.114 0.000 2.076 191 I HA -0.292 3.878 4.170 -0.001 0.000 0.237 191 I C 2.766 178.800 176.117 -0.139 0.000 1.059 191 I CA 1.210 62.425 61.300 -0.142 0.000 1.317 191 I CB -0.245 37.626 38.000 -0.216 0.000 1.037 191 I HN 0.070 nan 8.210 nan 0.000 0.398 192 R N 0.258 120.617 120.500 -0.236 0.000 2.133 192 R HA -0.190 4.150 4.340 -0.001 0.000 0.247 192 R C 2.187 178.521 176.300 0.057 0.000 1.151 192 R CA 2.098 58.107 56.100 -0.151 0.000 0.971 192 R CB -1.245 28.945 30.300 -0.182 0.000 0.866 192 R HN 0.461 nan 8.270 nan 0.000 0.447 193 T N 1.102 115.679 114.554 0.039 0.000 2.635 193 T HA -0.232 4.118 4.350 -0.001 0.000 0.267 193 T C 1.850 176.588 174.700 0.064 0.000 1.040 193 T CA 1.763 63.906 62.100 0.071 0.000 1.156 193 T CB -0.247 68.637 68.868 0.026 0.000 0.863 193 T HN 0.210 nan 8.240 nan 0.000 0.430 194 Q N -0.398 119.415 119.800 0.021 0.000 2.135 194 Q HA -0.109 4.231 4.340 -0.001 0.000 0.204 194 Q C 1.848 177.853 176.000 0.009 0.000 0.981 194 Q CA 1.446 57.253 55.803 0.007 0.000 0.856 194 Q CB -0.470 28.262 28.738 -0.010 0.000 0.902 194 Q HN 0.752 nan 8.270 nan 0.000 0.425 195 Y N -0.237 119.993 120.300 -0.116 0.000 2.060 195 Y HA -0.313 4.237 4.550 -0.001 0.000 0.276 195 Y C 2.222 178.033 175.900 -0.149 0.000 1.127 195 Y CA 2.253 60.247 58.100 -0.177 0.000 1.104 195 Y CB -0.529 37.749 38.460 -0.303 0.000 0.983 195 Y HN 0.269 nan 8.280 nan 0.000 0.483 196 H N -0.226 118.842 119.070 -0.004 0.000 2.319 196 H HA -0.210 4.346 4.556 -0.001 0.000 0.297 196 H C 2.332 177.565 175.328 -0.159 0.000 1.097 196 H CA 1.918 57.900 56.048 -0.110 0.000 1.285 196 H CB -0.744 29.045 29.762 0.046 0.000 1.368 196 H HN 0.421 nan 8.280 nan 0.000 0.495 197 L N 1.214 122.453 121.223 0.028 0.000 2.021 197 L HA -0.242 4.098 4.340 -0.001 0.000 0.215 197 L C 2.539 179.363 176.870 -0.078 0.000 1.074 197 L CA 1.663 56.491 54.840 -0.019 0.000 0.760 197 L CB -0.254 41.798 42.059 -0.011 0.000 0.889 197 L HN 0.084 nan 8.230 nan 0.000 0.433 198 R N -0.666 119.753 120.500 -0.135 0.000 2.064 198 R HA -0.152 4.188 4.340 -0.001 0.000 0.228 198 R C 2.277 178.457 176.300 -0.200 0.000 1.144 198 R CA 1.654 57.659 56.100 -0.159 0.000 0.932 198 R CB -1.133 29.060 30.300 -0.177 0.000 0.833 198 R HN 0.389 nan 8.270 nan 0.000 0.429 199 R N 1.069 121.357 120.500 -0.354 0.000 2.189 199 R HA -0.236 4.104 4.340 -0.001 0.000 0.252 199 R C 2.000 178.204 176.300 -0.159 0.000 1.134 199 R CA 2.072 57.973 56.100 -0.331 0.000 0.954 199 R CB -0.151 29.835 30.300 -0.523 0.000 0.890 199 R HN 0.190 nan 8.270 nan 0.000 0.443 200 E N 0.657 120.790 120.200 -0.111 0.000 2.068 200 E HA -0.264 4.086 4.350 -0.001 0.000 0.207 200 E C 1.855 178.420 176.600 -0.058 0.000 1.032 200 E CA 1.442 57.807 56.400 -0.057 0.000 0.839 200 E CB -0.253 29.426 29.700 -0.036 0.000 0.758 200 E HN 0.300 nan 8.360 nan 0.000 0.457 201 K N 0.214 120.574 120.400 -0.066 0.000 2.044 201 K HA -0.227 4.093 4.320 -0.001 0.000 0.224 201 K C 2.462 179.031 176.600 -0.052 0.000 1.056 201 K CA 2.089 58.342 56.287 -0.056 0.000 0.962 201 K CB -1.136 31.327 32.500 -0.062 0.000 0.730 201 K HN 0.296 nan 8.250 nan 0.000 0.453 202 L N -2.116 119.071 121.223 -0.061 0.000 2.023 202 L HA 0.174 4.514 4.340 -0.001 0.000 0.205 202 L C 1.217 178.062 176.870 -0.042 0.000 1.073 202 L CA 1.029 55.838 54.840 -0.052 0.000 0.745 202 L CB -0.385 41.640 42.059 -0.057 0.000 0.900 202 L HN 0.172 nan 8.230 nan 0.000 0.435 203 A N 0.000 122.793 122.820 -0.045 0.000 0.000 203 A HA 0.000 4.320 4.320 -0.001 0.000 0.000 203 A CA 0.000 nan 52.037 nan 0.000 0.000 203 A CB 0.000 19.000 19.000 -0.001 0.000 0.000 203 A HN 0.000 nan 8.150 nan 0.000 0.000