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_B 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 0.000 174.652 174.600 0.087 0.000 0.000 141 S CA 0.000 58.234 58.200 0.057 0.000 0.000 141 S CB 0.000 63.227 63.200 0.046 0.000 0.000 145 D N 3.537 123.929 120.400 -0.012 0.000 2.662 145 D HA -0.020 4.620 4.640 0.000 0.000 0.233 145 D C -1.389 174.927 176.300 0.026 0.000 1.129 145 D CA -0.591 53.408 54.000 -0.002 0.000 0.851 145 D CB 1.140 41.941 40.800 0.002 0.000 1.152 145 D HN 0.393 nan 8.370 nan 0.000 0.507 146 P HA -0.072 nan 4.420 nan 0.000 0.223 146 P C 1.142 178.546 177.300 0.173 0.000 1.144 146 P CA 0.763 63.941 63.100 0.130 0.000 0.783 146 P CB 0.195 32.002 31.700 0.178 0.000 0.771 147 L N -1.916 119.374 121.223 0.111 0.000 2.611 147 L HA 0.124 4.464 4.340 0.000 0.000 0.229 147 L C 0.976 177.880 176.870 0.057 0.000 1.137 147 L CA -0.156 54.746 54.840 0.103 0.000 0.901 147 L CB -0.407 41.691 42.059 0.065 0.000 1.098 147 L HN -0.109 nan 8.230 nan 0.000 0.456 148 S N 0.306 116.032 115.700 0.043 0.000 2.593 148 S HA 0.198 4.668 4.470 0.000 0.000 0.300 148 S C 1.318 175.929 174.600 0.017 0.000 1.267 148 S CA 1.074 59.288 58.200 0.023 0.000 1.065 148 S CB 0.352 63.562 63.200 0.018 0.000 0.807 148 S HN 0.702 nan 8.310 nan 0.000 0.499 149 G N 3.299 112.104 108.800 0.008 0.000 2.217 149 G HA2 -0.200 3.760 3.960 0.000 0.000 0.246 149 G HA3 -0.200 3.760 3.960 0.000 0.000 0.246 149 G C 0.073 174.970 174.900 -0.005 0.000 0.990 149 G CA 0.147 45.246 45.100 -0.001 0.000 0.627 149 G HN 0.669 nan 8.290 nan 0.000 0.522 150 L N 2.305 123.531 121.223 0.004 0.000 2.371 150 L HA 0.487 4.827 4.340 0.000 0.000 0.272 150 L C 1.597 178.458 176.870 -0.015 0.000 1.124 150 L CA -0.048 54.790 54.840 -0.003 0.000 0.816 150 L CB 0.988 43.058 42.059 0.019 0.000 1.129 150 L HN 0.415 nan 8.230 nan 0.000 0.448 151 T N -2.551 111.982 114.554 -0.035 0.000 2.813 151 T HA 0.042 4.392 4.350 0.000 0.000 0.297 151 T C 0.772 175.456 174.700 -0.027 0.000 1.036 151 T CA -0.760 61.316 62.100 -0.041 0.000 1.044 151 T CB 1.013 69.837 68.868 -0.074 0.000 0.993 151 T HN 0.493 nan 8.240 nan 0.000 0.535 152 D N 0.199 120.587 120.400 -0.020 0.000 2.133 152 D HA -0.129 4.511 4.640 0.000 0.000 0.195 152 D C 2.050 178.349 176.300 -0.002 0.000 0.997 152 D CA 1.464 55.460 54.000 -0.007 0.000 0.840 152 D CB -0.329 40.469 40.800 -0.002 0.000 0.947 152 D HN 0.725 nan 8.370 nan 0.000 0.452 153 Q N 0.609 120.400 119.800 -0.015 0.000 2.084 153 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 153 Q C 1.815 177.811 176.000 -0.006 0.000 0.978 153 Q CA 1.334 57.136 55.803 -0.002 0.000 0.844 153 Q CB 0.027 28.746 28.738 -0.032 0.000 0.898 153 Q HN 0.349 nan 8.270 nan 0.000 0.426 154 E N -0.643 119.530 120.200 -0.045 0.000 2.150 154 E HA -0.161 4.189 4.350 0.000 0.000 0.193 154 E C 2.095 178.706 176.600 0.019 0.000 0.985 154 E CA 0.732 57.119 56.400 -0.022 0.000 0.814 154 E CB 0.002 29.674 29.700 -0.047 0.000 0.752 154 E HN 0.266 nan 8.360 nan 0.000 0.466 155 R N 0.135 120.644 120.500 0.015 0.000 2.066 155 R HA -0.074 4.266 4.340 0.000 0.000 0.232 155 R C 2.466 178.782 176.300 0.026 0.000 1.131 155 R CA 1.667 57.781 56.100 0.024 0.000 0.955 155 R CB -0.360 29.948 30.300 0.014 0.000 0.851 155 R HN 0.073 nan 8.270 nan 0.000 0.432 156 T N 1.717 116.288 114.554 0.028 0.000 2.720 156 T HA -0.142 4.208 4.350 0.000 0.000 0.268 156 T C 1.674 176.401 174.700 0.045 0.000 1.037 156 T CA 1.163 63.284 62.100 0.035 0.000 1.144 156 T CB -0.227 68.667 68.868 0.043 0.000 0.864 156 T HN 0.064 nan 8.240 nan 0.000 0.444 157 L N 1.111 122.369 121.223 0.058 0.000 1.989 157 L HA -0.016 4.324 4.340 0.000 0.000 0.211 157 L C 2.192 179.098 176.870 0.060 0.000 1.071 157 L CA 1.525 56.408 54.840 0.071 0.000 0.749 157 L CB -1.067 41.050 42.059 0.096 0.000 0.890 157 L HN 0.144 nan 8.230 nan 0.000 0.431 158 L N 0.177 121.436 121.223 0.060 0.000 1.997 158 L HA -0.182 4.158 4.340 0.000 0.000 0.216 158 L C 2.390 179.283 176.870 0.038 0.000 1.074 158 L CA 2.356 57.234 54.840 0.063 0.000 0.763 158 L CB -1.594 40.511 42.059 0.077 0.000 0.890 158 L HN 0.409 nan 8.230 nan 0.000 0.434 159 G N -1.371 107.443 108.800 0.023 0.000 2.432 159 G HA2 -0.202 3.758 3.960 0.000 0.000 0.219 159 G HA3 -0.202 3.758 3.960 0.000 0.000 0.219 159 G C 1.598 176.506 174.900 0.013 0.000 1.135 159 G CA 0.974 46.079 45.100 0.007 0.000 0.767 159 G HN 0.442 nan 8.290 nan 0.000 0.550 160 L N -0.334 120.903 121.223 0.023 0.000 2.209 160 L HA 0.208 4.548 4.340 0.000 0.000 0.207 160 L C 2.766 179.649 176.870 0.022 0.000 1.094 160 L CA -0.002 54.851 54.840 0.021 0.000 0.790 160 L CB -0.252 41.822 42.059 0.027 0.000 0.932 160 L HN 0.142 nan 8.230 nan 0.000 0.447 161 L N -0.009 121.232 121.223 0.031 0.000 2.043 161 L HA -0.260 4.080 4.340 0.000 0.000 0.212 161 L C 2.772 179.657 176.870 0.026 0.000 1.075 161 L CA 1.902 56.762 54.840 0.033 0.000 0.752 161 L CB -0.501 41.587 42.059 0.047 0.000 0.891 161 L HN 0.427 nan 8.230 nan 0.000 0.432 162 S N -1.456 114.256 115.700 0.022 0.000 2.515 162 S HA -0.092 4.378 4.470 0.000 0.000 0.231 162 S C 1.464 176.068 174.600 0.006 0.000 0.987 162 S CA 0.515 58.723 58.200 0.012 0.000 0.936 162 S CB -0.191 63.008 63.200 -0.001 0.000 0.766 162 S HN 0.387 nan 8.310 nan 0.000 0.528 163 E N 0.965 121.169 120.200 0.006 0.000 2.489 163 E HA 0.185 4.535 4.350 0.000 0.000 0.193 163 E C 1.365 177.968 176.600 0.004 0.000 1.057 163 E CA 0.528 56.930 56.400 0.003 0.000 0.866 163 E CB -0.192 29.510 29.700 0.003 0.000 0.916 163 E HN 0.734 nan 8.360 nan 0.000 0.500 164 G N 1.400 110.204 108.800 0.008 0.000 2.143 164 G HA2 -0.287 3.674 3.960 0.000 0.000 0.249 164 G HA3 -0.287 3.674 3.960 0.000 0.000 0.249 164 G C 0.271 175.174 174.900 0.005 0.000 0.981 164 G CA 0.222 45.326 45.100 0.007 0.000 0.665 164 G HN 0.213 nan 8.290 nan 0.000 0.528 165 L N 1.460 122.687 121.223 0.006 0.000 2.436 165 L HA 0.540 4.880 4.340 0.000 0.000 0.265 165 L C 1.649 178.521 176.870 0.002 0.000 1.168 165 L CA -0.098 54.742 54.840 0.001 0.000 0.815 165 L CB 0.695 42.754 42.059 0.000 0.000 1.109 165 L HN 0.382 nan 8.230 nan 0.000 0.462 166 T N -2.200 112.352 114.554 -0.004 0.000 2.788 166 T HA 0.108 4.458 4.350 0.000 0.000 0.287 166 T C 1.041 175.737 174.700 -0.007 0.000 1.007 166 T CA -0.709 61.388 62.100 -0.005 0.000 1.005 166 T CB 0.620 69.482 68.868 -0.010 0.000 1.012 166 T HN 0.488 nan 8.240 nan 0.000 0.530 167 N N 0.571 119.266 118.700 -0.007 0.000 2.094 167 N HA -0.122 4.618 4.740 0.000 0.000 0.191 167 N C 1.632 177.127 175.510 -0.025 0.000 1.023 167 N CA 1.329 54.371 53.050 -0.013 0.000 0.857 167 N CB -0.543 37.935 38.487 -0.015 0.000 1.013 167 N HN 0.657 nan 8.380 nan 0.000 0.426 168 K N 1.325 121.708 120.400 -0.028 0.000 2.057 168 K HA -0.018 4.302 4.320 0.000 0.000 0.206 168 K C 1.943 178.516 176.600 -0.045 0.000 1.050 168 K CA 1.212 57.476 56.287 -0.039 0.000 0.935 168 K CB -0.216 32.263 32.500 -0.035 0.000 0.715 168 K HN 0.240 nan 8.250 nan 0.000 0.439 169 Q N -0.113 119.667 119.800 -0.035 0.000 2.050 169 Q HA -0.092 4.248 4.340 0.000 0.000 0.202 169 Q C 2.126 178.103 176.000 -0.038 0.000 0.980 169 Q CA 1.946 57.727 55.803 -0.037 0.000 0.840 169 Q CB -0.184 28.540 28.738 -0.024 0.000 0.898 169 Q HN 0.325 nan 8.270 nan 0.000 0.424 170 I N 0.561 121.118 120.570 -0.022 0.000 2.163 170 I HA -0.328 3.842 4.170 0.000 0.000 0.243 170 I C 2.431 178.533 176.117 -0.025 0.000 1.085 170 I CA 1.048 62.342 61.300 -0.011 0.000 1.347 170 I CB -0.508 37.497 38.000 0.009 0.000 1.044 170 I HN 0.203 nan 8.210 nan 0.000 0.408 171 A N 0.701 123.495 122.820 -0.042 0.000 1.883 171 A HA -0.344 3.976 4.320 0.000 0.000 0.217 171 A C 1.999 179.517 177.584 -0.110 0.000 1.186 171 A CA 2.479 54.479 52.037 -0.061 0.000 0.624 171 A CB -0.950 18.008 19.000 -0.069 0.000 0.822 171 A HN 0.540 nan 8.150 nan 0.000 0.444 172 D N -0.799 119.520 120.400 -0.135 0.000 2.133 172 D HA -0.139 4.501 4.640 0.000 0.000 0.195 172 D C 1.346 177.480 176.300 -0.276 0.000 0.997 172 D CA 1.079 54.944 54.000 -0.224 0.000 0.840 172 D CB -0.036 40.668 40.800 -0.159 0.000 0.947 172 D HN 0.516 nan 8.370 nan 0.000 0.452 176 L N 0.635 121.894 121.223 0.060 0.000 2.327 176 L HA 0.921 5.261 4.340 0.000 0.000 0.258 176 L C 0.196 177.041 176.870 -0.040 0.000 1.024 176 L CA -1.378 53.468 54.840 0.009 0.000 0.825 176 L CB 1.943 43.980 42.059 -0.036 0.000 1.386 176 L HN 0.181 nan 8.230 nan 0.000 0.417 177 A N 0.263 123.047 122.820 -0.061 0.000 2.407 177 A HA 0.140 4.460 4.320 0.000 0.000 0.248 177 A C 1.011 178.541 177.584 -0.089 0.000 1.082 177 A CA -0.037 51.960 52.037 -0.066 0.000 0.785 177 A CB 0.487 19.450 19.000 -0.061 0.000 1.020 177 A HN 0.943 nan 8.150 nan 0.000 0.489 178 E N 1.002 121.160 120.200 -0.071 0.000 2.085 178 E HA -0.262 4.088 4.350 0.000 0.000 0.194 178 E C 1.614 178.168 176.600 -0.077 0.000 0.994 178 E CA 1.847 58.206 56.400 -0.067 0.000 0.801 178 E CB -0.035 29.636 29.700 -0.049 0.000 0.743 178 E HN 0.660 nan 8.360 nan 0.000 0.453 179 K N 0.275 120.631 120.400 -0.073 0.000 2.097 179 K HA -0.094 4.226 4.320 0.000 0.000 0.206 179 K C 1.925 178.454 176.600 -0.119 0.000 1.049 179 K CA 2.121 58.364 56.287 -0.073 0.000 0.933 179 K CB -0.607 31.860 32.500 -0.054 0.000 0.717 179 K HN 0.080 nan 8.250 nan 0.000 0.442 180 T N 0.125 114.570 114.554 -0.182 0.000 2.746 180 T HA -0.098 4.252 4.350 0.000 0.000 0.267 180 T C 1.785 176.188 174.700 -0.496 0.000 1.039 180 T CA 1.512 63.396 62.100 -0.360 0.000 1.142 180 T CB -0.286 68.346 68.868 -0.392 0.000 0.866 180 T HN 0.003 nan 8.240 nan 0.000 0.444 181 V N 1.664 121.398 119.914 -0.300 0.000 2.343 181 V HA -0.179 3.941 4.120 0.000 0.000 0.247 181 V C 2.524 178.583 176.094 -0.058 0.000 1.051 181 V CA 1.648 63.849 62.300 -0.164 0.000 1.036 181 V CB -0.557 31.224 31.823 -0.071 0.000 0.654 181 V HN 0.454 nan 8.190 nan 0.000 0.451 182 K N 0.546 120.910 120.400 -0.059 0.000 2.032 182 K HA -0.250 4.070 4.320 0.000 0.000 0.209 182 K C 1.933 178.540 176.600 0.012 0.000 1.048 182 K CA 2.310 58.588 56.287 -0.015 0.000 0.927 182 K CB -0.349 32.138 32.500 -0.022 0.000 0.712 182 K HN 0.638 nan 8.250 nan 0.000 0.441 183 N N -0.719 117.977 118.700 -0.007 0.000 2.061 183 N HA -0.209 4.531 4.740 0.000 0.000 0.193 183 N C 1.780 177.401 175.510 0.185 0.000 1.030 183 N CA 1.429 54.514 53.050 0.058 0.000 0.856 183 N CB -0.245 38.268 38.487 0.043 0.000 1.023 183 N HN 0.178 nan 8.380 nan 0.000 0.424 184 Y N 1.179 121.485 120.300 0.011 0.000 2.224 184 Y HA -0.086 4.464 4.550 -0.000 0.000 0.289 184 Y C 2.444 178.352 175.900 0.013 0.000 1.146 184 Y CA 0.169 58.276 58.100 0.013 0.000 1.182 184 Y CB -0.909 37.561 38.460 0.016 0.000 0.983 184 Y HN -0.091 nan 8.280 nan 0.000 0.524 185 V N -1.031 118.987 119.914 0.174 0.000 2.343 185 V HA -0.261 3.859 4.120 0.000 0.000 0.247 185 V C 2.336 178.473 176.094 0.072 0.000 1.051 185 V CA 2.018 64.379 62.300 0.101 0.000 1.036 185 V CB -0.811 31.053 31.823 0.069 0.000 0.654 185 V HN 0.313 nan 8.190 nan 0.000 0.451 186 S N -0.549 115.193 115.700 0.070 0.000 2.368 186 S HA -0.153 4.317 4.470 0.000 0.000 0.224 186 S C 2.095 176.721 174.600 0.043 0.000 1.029 186 S CA 1.338 59.566 58.200 0.047 0.000 0.988 186 S CB -0.243 62.982 63.200 0.041 0.000 0.838 186 S HN 0.547 nan 8.310 nan 0.000 0.462 187 R N 0.513 121.049 120.500 0.061 0.000 2.075 187 R HA -0.012 4.328 4.340 0.000 0.000 0.232 187 R C 2.309 178.616 176.300 0.013 0.000 1.126 187 R CA 1.029 57.150 56.100 0.034 0.000 0.963 187 R CB -0.556 29.764 30.300 0.034 0.000 0.858 187 R HN 0.267 nan 8.270 nan 0.000 0.435 188 L N 0.846 122.084 121.223 0.025 0.000 1.989 188 L HA -0.163 4.177 4.340 0.000 0.000 0.211 188 L C 1.862 178.736 176.870 0.007 0.000 1.071 188 L CA 1.754 56.603 54.840 0.016 0.000 0.749 188 L CB -0.569 41.514 42.059 0.041 0.000 0.890 188 L HN 0.067 nan 8.230 nan 0.000 0.431 189 L N 0.091 121.323 121.223 0.014 0.000 2.042 189 L HA -0.135 4.205 4.340 0.000 0.000 0.210 189 L C 2.766 179.625 176.870 -0.018 0.000 1.076 189 L CA 1.986 56.825 54.840 -0.002 0.000 0.749 189 L CB -1.919 40.144 42.059 0.007 0.000 0.893 189 L HN 0.411 nan 8.230 nan 0.000 0.432 190 A N -0.637 122.178 122.820 -0.008 0.000 1.884 190 A HA -0.306 4.014 4.320 0.000 0.000 0.219 190 A C 2.397 179.965 177.584 -0.026 0.000 1.197 190 A CA 2.234 54.262 52.037 -0.014 0.000 0.637 190 A CB -0.554 18.443 19.000 -0.005 0.000 0.827 190 A HN 0.408 nan 8.150 nan 0.000 0.450 191 K N -0.750 119.635 120.400 -0.025 0.000 2.097 191 K HA -0.027 4.293 4.320 0.000 0.000 0.206 191 K C 1.612 178.179 176.600 -0.055 0.000 1.049 191 K CA 1.373 57.640 56.287 -0.033 0.000 0.933 191 K CB -0.309 32.175 32.500 -0.026 0.000 0.717 191 K HN 0.509 nan 8.250 nan 0.000 0.442 192 L N 0.113 121.292 121.223 -0.073 0.000 2.554 192 L HA 0.077 4.417 4.340 0.000 0.000 0.226 192 L C 0.957 177.739 176.870 -0.147 0.000 1.137 192 L CA 0.033 54.786 54.840 -0.145 0.000 0.863 192 L CB -0.565 41.384 42.059 -0.184 0.000 0.985 192 L HN 0.332 nan 8.230 nan 0.000 0.451 196 R N 0.692 121.194 120.500 0.003 0.000 2.725 196 R HA 0.439 4.779 4.340 0.000 0.000 0.277 196 R C 0.513 176.824 176.300 0.018 0.000 0.987 196 R CA -0.600 55.506 56.100 0.010 0.000 0.901 196 R CB 1.819 32.125 30.300 0.010 0.000 1.207 196 R HN -0.113 nan 8.270 nan 0.000 0.463 197 R N 0.257 120.770 120.500 0.022 0.000 2.134 197 R HA -0.214 4.126 4.340 0.000 0.000 0.248 197 R C 1.484 177.805 176.300 0.035 0.000 1.143 197 R CA 2.825 58.943 56.100 0.029 0.000 0.957 197 R CB -0.327 29.988 30.300 0.024 0.000 0.867 197 R HN 0.836 nan 8.270 nan 0.000 0.441 198 T N -1.727 112.845 114.554 0.029 0.000 2.788 198 T HA -0.172 4.178 4.350 0.000 0.000 0.268 198 T C 1.821 176.548 174.700 0.045 0.000 1.044 198 T CA 1.424 63.544 62.100 0.033 0.000 1.139 198 T CB -0.272 68.610 68.868 0.025 0.000 0.867 198 T HN 0.439 nan 8.240 nan 0.000 0.454 199 Q N 1.124 120.949 119.800 0.041 0.000 2.124 199 Q HA 0.085 4.426 4.340 0.000 0.000 0.202 199 Q C 2.814 178.870 176.000 0.093 0.000 0.977 199 Q CA 1.447 57.281 55.803 0.051 0.000 0.850 199 Q CB -0.462 28.288 28.738 0.020 0.000 0.901 199 Q HN 0.743 nan 8.270 nan 0.000 0.429 200 A N 1.050 123.922 122.820 0.087 0.000 1.898 200 A HA -0.055 4.265 4.320 0.000 0.000 0.216 200 A C 2.287 179.968 177.584 0.162 0.000 1.181 200 A CA 1.442 53.566 52.037 0.145 0.000 0.620 200 A CB -0.692 18.369 19.000 0.101 0.000 0.819 200 A HN 0.381 nan 8.150 nan 0.000 0.442 201 A N -0.658 122.220 122.820 0.097 0.000 1.930 201 A HA 0.048 4.368 4.320 0.000 0.000 0.217 201 A C 2.207 179.829 177.584 0.063 0.000 1.175 201 A CA 1.669 53.746 52.037 0.067 0.000 0.627 201 A CB -0.776 18.250 19.000 0.043 0.000 0.815 201 A HN 0.341 nan 8.150 nan 0.000 0.443 202 V N -1.124 118.840 119.914 0.082 0.000 2.358 202 V HA -0.202 3.918 4.120 0.000 0.000 0.246 202 V C 2.263 178.418 176.094 0.102 0.000 1.047 202 V CA 1.981 64.325 62.300 0.075 0.000 1.035 202 V CB -0.890 30.978 31.823 0.075 0.000 0.658 202 V HN 0.667 nan 8.190 nan 0.000 0.452 203 F N 1.807 121.760 119.950 0.005 0.000 2.126 203 F HA -0.171 4.356 4.527 -0.000 0.000 0.299 203 F C 2.200 178.002 175.800 0.003 0.000 1.096 203 F CA 1.566 59.569 58.000 0.004 0.000 1.255 203 F CB -0.572 38.431 39.000 0.004 0.000 0.997 203 F HN 0.074 nan 8.300 nan 0.000 0.479 204 A N -0.534 122.181 122.820 -0.176 0.000 1.930 204 A HA -0.102 4.218 4.320 0.000 0.000 0.217 204 A C 2.176 179.642 177.584 -0.196 0.000 1.175 204 A CA 1.981 53.858 52.037 -0.267 0.000 0.627 204 A CB -1.381 17.576 19.000 -0.073 0.000 0.815 204 A HN 0.441 nan 8.150 nan 0.000 0.443 205 T N 0.094 114.587 114.554 -0.103 0.000 2.746 205 T HA -0.138 4.212 4.350 0.000 0.000 0.267 205 T C 1.741 176.386 174.700 -0.090 0.000 1.039 205 T CA 1.654 63.711 62.100 -0.071 0.000 1.142 205 T CB -0.254 68.597 68.868 -0.028 0.000 0.866 205 T HN 0.650 nan 8.240 nan 0.000 0.444 206 E N 0.743 120.881 120.200 -0.104 0.000 2.085 206 E HA -0.066 4.284 4.350 0.000 0.000 0.194 206 E C 2.206 178.717 176.600 -0.148 0.000 0.994 206 E CA 0.870 57.211 56.400 -0.098 0.000 0.801 206 E CB -0.265 29.396 29.700 -0.065 0.000 0.743 206 E HN 0.395 nan 8.360 nan 0.000 0.453 207 L N 0.709 121.772 121.223 -0.267 0.000 2.141 207 L HA -0.175 4.165 4.340 0.000 0.000 0.209 207 L C 2.298 179.074 176.870 -0.156 0.000 1.094 207 L CA 1.091 55.775 54.840 -0.259 0.000 0.763 207 L CB -0.261 41.554 42.059 -0.406 0.000 0.908 207 L HN 0.076 nan 8.230 nan 0.000 0.437 208 K N -0.846 119.474 120.400 -0.133 0.000 2.147 208 K HA -0.113 4.207 4.320 0.000 0.000 0.205 208 K C 1.466 178.028 176.600 -0.064 0.000 1.049 208 K CA 0.526 56.762 56.287 -0.086 0.000 0.936 208 K CB -0.024 32.435 32.500 -0.068 0.000 0.722 208 K HN 0.010 nan 8.250 nan 0.000 0.446 209 R N 0.000 120.463 120.500 -0.062 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