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 1kil_1_D DATA FIRST_RESID 139 DATA SEQUENCE GSARENEMDE NLEQVSGIIG NLRHMALDMG NEIDTQNRQI DRIMEKADSN DATA SEQUENCE KTRIDEANQR ATKMLW 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 139 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 139 G C 0.000 174.900 174.900 -0.000 0.000 0.946 139 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 140 S N -0.151 115.549 115.700 -0.000 0.000 2.617 140 S HA 0.591 5.062 4.470 0.001 0.000 0.259 140 S C 2.112 176.711 174.600 -0.000 0.000 1.301 140 S CA 0.800 59.000 58.200 -0.000 0.000 0.984 140 S CB 0.998 64.198 63.200 -0.000 0.000 0.954 140 S HN 1.074 nan 8.310 nan 0.000 0.572 141 A N 2.201 125.021 122.820 -0.000 0.000 1.902 141 A HA -0.102 4.219 4.320 0.001 0.000 0.217 141 A C 2.152 179.736 177.584 -0.000 0.000 1.181 141 A CA 1.655 53.692 52.037 -0.000 0.000 0.623 141 A CB -0.620 18.380 19.000 -0.000 0.000 0.818 141 A HN 0.893 nan 8.150 nan 0.000 0.443 142 R N -0.579 119.921 120.500 -0.000 0.000 2.254 142 R HA 0.135 4.475 4.340 0.001 0.000 0.195 142 R C 1.274 177.574 176.300 -0.000 0.000 0.957 142 R CA 1.013 57.113 56.100 -0.000 0.000 1.024 142 R CB -0.339 29.961 30.300 -0.000 0.000 0.952 142 R HN 0.551 nan 8.270 nan 0.000 0.484 143 E N 1.117 121.317 120.200 -0.000 0.000 2.208 143 E HA -0.054 4.296 4.350 0.001 0.000 0.193 143 E C 1.134 177.734 176.600 -0.000 0.000 0.988 143 E CA 0.728 57.128 56.400 -0.000 0.000 0.828 143 E CB 0.072 29.772 29.700 -0.000 0.000 0.763 143 E HN 0.403 nan 8.360 nan 0.000 0.478 144 N N 0.834 119.534 118.700 -0.000 0.000 2.333 144 N HA -0.125 4.616 4.740 0.001 0.000 0.178 144 N C 1.578 177.088 175.510 -0.000 0.000 1.018 144 N CA 0.574 53.624 53.050 -0.000 0.000 0.882 144 N CB -0.046 38.441 38.487 -0.001 0.000 0.984 144 N HN 0.245 nan 8.380 nan 0.000 0.434 145 E N 0.776 120.975 120.200 -0.000 0.000 2.077 145 E HA -0.180 4.171 4.350 0.001 0.000 0.193 145 E C 1.890 178.490 176.600 -0.000 0.000 0.989 145 E CA 0.879 57.279 56.400 -0.000 0.000 0.800 145 E CB 0.019 29.719 29.700 -0.000 0.000 0.746 145 E HN 0.133 nan 8.360 nan 0.000 0.452 146 M N 1.116 120.716 119.600 -0.000 0.000 2.080 146 M HA -0.204 4.276 4.480 0.001 0.000 0.260 146 M C 1.317 177.617 176.300 0.000 0.000 1.068 146 M CA 1.927 57.227 55.300 0.000 0.000 1.109 146 M CB -0.001 32.599 32.600 0.000 0.000 1.342 146 M HN 0.011 nan 8.290 nan 0.000 0.405 147 D N -0.035 120.365 120.400 -0.000 0.000 2.084 147 D HA -0.155 4.486 4.640 0.001 0.000 0.196 147 D C 1.951 178.251 176.300 -0.000 0.000 0.985 147 D CA 1.736 55.736 54.000 -0.000 0.000 0.826 147 D CB -0.549 40.251 40.800 -0.000 0.000 0.978 147 D HN 0.570 nan 8.370 nan 0.000 0.456 148 E N 0.627 120.826 120.200 -0.001 0.000 2.110 148 E HA -0.139 4.212 4.350 0.001 0.000 0.193 148 E C 1.865 178.465 176.600 -0.001 0.000 0.988 148 E CA 0.562 56.962 56.400 -0.001 0.000 0.804 148 E CB -0.191 29.508 29.700 -0.001 0.000 0.745 148 E HN 0.363 nan 8.360 nan 0.000 0.458 149 N N 0.611 119.311 118.700 -0.000 0.000 2.043 149 N HA -0.157 4.584 4.740 0.001 0.000 0.193 149 N C 1.968 177.478 175.510 0.000 0.000 1.037 149 N CA 0.829 53.879 53.050 -0.000 0.000 0.851 149 N CB -0.048 38.439 38.487 0.000 0.000 1.027 149 N HN 0.063 nan 8.380 nan 0.000 0.422 150 L N 1.022 122.245 121.223 0.000 0.000 2.017 150 L HA -0.181 4.160 4.340 0.001 0.000 0.208 150 L C 2.512 179.382 176.870 0.000 0.000 1.073 150 L CA 1.235 56.076 54.840 0.001 0.000 0.745 150 L CB -0.515 41.544 42.059 0.001 0.000 0.894 150 L HN 0.333 nan 8.230 nan 0.000 0.432 151 E N 0.007 120.207 120.200 -0.000 0.000 2.085 151 E HA -0.309 4.041 4.350 0.001 0.000 0.194 151 E C 2.216 178.815 176.600 -0.001 0.000 0.994 151 E CA 1.464 57.864 56.400 -0.001 0.000 0.801 151 E CB 0.036 29.736 29.700 -0.001 0.000 0.743 151 E HN 0.437 nan 8.360 nan 0.000 0.453 152 Q N -0.136 119.663 119.800 -0.001 0.000 2.123 152 Q HA -0.113 4.228 4.340 0.001 0.000 0.199 152 Q C 2.210 178.210 176.000 -0.000 0.000 0.966 152 Q CA 1.187 56.989 55.803 -0.001 0.000 0.845 152 Q CB 0.244 28.981 28.738 -0.001 0.000 0.907 152 Q HN 0.209 nan 8.270 nan 0.000 0.439 153 V N 0.450 120.365 119.914 0.001 0.000 2.255 153 V HA -0.291 3.829 4.120 0.001 0.000 0.247 153 V C 2.415 178.511 176.094 0.003 0.000 1.051 153 V CA 2.052 64.354 62.300 0.002 0.000 1.018 153 V CB -0.847 30.977 31.823 0.002 0.000 0.641 153 V HN 0.499 nan 8.190 nan 0.000 0.445 154 S N 0.485 116.187 115.700 0.002 0.000 2.387 154 S HA -0.167 4.304 4.470 0.001 0.000 0.230 154 S C 2.032 176.634 174.600 0.003 0.000 1.035 154 S CA 2.022 60.224 58.200 0.003 0.000 1.014 154 S CB -0.669 62.533 63.200 0.002 0.000 0.836 154 S HN 0.636 nan 8.310 nan 0.000 0.466 155 G N 1.313 110.114 108.800 0.000 0.000 2.404 155 G HA2 -0.055 3.906 3.960 0.001 0.000 0.215 155 G HA3 -0.055 3.906 3.960 0.001 0.000 0.215 155 G C 1.454 176.353 174.900 -0.001 0.000 1.174 155 G CA 0.907 46.006 45.100 -0.002 0.000 0.780 155 G HN 0.590 nan 8.290 nan 0.000 0.537 156 I N 1.052 121.623 120.570 0.001 0.000 2.286 156 I HA -0.120 4.051 4.170 0.001 0.000 0.248 156 I C 2.409 178.532 176.117 0.010 0.000 1.115 156 I CA 0.426 61.728 61.300 0.004 0.000 1.392 156 I CB -0.137 37.865 38.000 0.004 0.000 1.065 156 I HN 0.066 nan 8.210 nan 0.000 0.418 157 I N 1.131 121.707 120.570 0.010 0.000 2.423 157 I HA -0.208 3.962 4.170 0.001 0.000 0.254 157 I C 2.613 178.742 176.117 0.021 0.000 1.151 157 I CA 1.633 62.941 61.300 0.014 0.000 1.421 157 I CB -1.953 36.054 38.000 0.011 0.000 1.079 157 I HN 0.258 nan 8.210 nan 0.000 0.431 158 G N 0.883 109.693 108.800 0.017 0.000 2.408 158 G HA2 -0.231 3.729 3.960 0.001 0.000 0.217 158 G HA3 -0.231 3.729 3.960 0.001 0.000 0.217 158 G C 1.484 176.408 174.900 0.040 0.000 1.150 158 G CA 0.656 45.771 45.100 0.024 0.000 0.776 158 G HN 0.454 nan 8.290 nan 0.000 0.542 159 N N 0.206 118.921 118.700 0.026 0.000 2.106 159 N HA 0.009 4.750 4.740 0.001 0.000 0.188 159 N C 2.174 177.730 175.510 0.077 0.000 1.029 159 N CA 0.608 53.681 53.050 0.037 0.000 0.848 159 N CB -0.199 38.295 38.487 0.011 0.000 1.007 159 N HN 0.188 nan 8.380 nan 0.000 0.423 160 L N 1.054 122.306 121.223 0.049 0.000 2.043 160 L HA -0.217 4.123 4.340 0.001 0.000 0.212 160 L C 2.672 179.573 176.870 0.051 0.000 1.075 160 L CA 1.218 56.084 54.840 0.044 0.000 0.752 160 L CB -0.448 41.627 42.059 0.026 0.000 0.891 160 L HN 0.253 nan 8.230 nan 0.000 0.432 161 R N -0.452 120.081 120.500 0.055 0.000 2.083 161 R HA -0.256 4.085 4.340 0.001 0.000 0.237 161 R C 2.400 178.735 176.300 0.059 0.000 1.137 161 R CA 2.040 58.169 56.100 0.048 0.000 0.951 161 R CB -0.369 29.959 30.300 0.047 0.000 0.851 161 R HN 0.388 nan 8.270 nan 0.000 0.434 162 H N -0.160 118.910 119.070 -0.000 0.000 2.387 162 H HA -0.048 4.508 4.556 0.001 0.000 0.299 162 H C 1.968 177.296 175.328 -0.000 0.000 1.090 162 H CA 2.311 58.359 56.048 -0.000 0.000 1.332 162 H CB 0.037 29.799 29.762 -0.000 0.000 1.386 162 H HN 0.198 nan 8.280 nan 0.000 0.516 163 M N -0.892 118.751 119.600 0.073 0.000 2.288 163 M HA 0.012 4.492 4.480 0.001 0.000 0.266 163 M C 2.553 178.839 176.300 -0.024 0.000 1.072 163 M CA 0.990 56.303 55.300 0.022 0.000 1.132 163 M CB 0.123 32.755 32.600 0.053 0.000 1.386 163 M HN 0.441 nan 8.290 nan 0.000 0.432 164 A N 0.514 123.324 122.820 -0.015 0.000 1.969 164 A HA -0.081 4.240 4.320 0.001 0.000 0.218 164 A C 2.043 179.600 177.584 -0.045 0.000 1.169 164 A CA 1.215 53.239 52.037 -0.021 0.000 0.635 164 A CB -0.710 18.285 19.000 -0.008 0.000 0.810 164 A HN 0.444 nan 8.150 nan 0.000 0.445 165 L N -0.830 120.346 121.223 -0.078 0.000 2.131 165 L HA -0.105 4.236 4.340 0.001 0.000 0.206 165 L C 1.975 178.774 176.870 -0.118 0.000 1.087 165 L CA 1.059 55.839 54.840 -0.100 0.000 0.767 165 L CB -0.540 41.440 42.059 -0.131 0.000 0.917 165 L HN 0.291 nan 8.230 nan 0.000 0.441 166 D N -0.014 120.292 120.400 -0.157 0.000 2.097 166 D HA -0.176 4.464 4.640 0.001 0.000 0.197 166 D C 2.310 178.572 176.300 -0.063 0.000 0.984 166 D CA 1.203 55.131 54.000 -0.120 0.000 0.826 166 D CB -0.059 40.674 40.800 -0.111 0.000 0.973 166 D HN 0.224 nan 8.370 nan 0.000 0.460 167 M N 0.580 120.151 119.600 -0.049 0.000 2.163 167 M HA -0.185 4.295 4.480 0.001 0.000 0.258 167 M C 2.353 178.637 176.300 -0.026 0.000 1.071 167 M CA 2.197 57.480 55.300 -0.028 0.000 1.093 167 M CB -0.742 31.846 32.600 -0.020 0.000 1.285 167 M HN 0.067 nan 8.290 nan 0.000 0.420 168 G N -0.153 108.630 108.800 -0.029 0.000 2.442 168 G HA2 -0.231 3.729 3.960 0.001 0.000 0.219 168 G HA3 -0.231 3.729 3.960 0.001 0.000 0.219 168 G C 1.287 176.172 174.900 -0.025 0.000 1.141 168 G CA 1.015 46.101 45.100 -0.024 0.000 0.763 168 G HN 0.440 nan 8.290 nan 0.000 0.554 169 N N 0.395 119.075 118.700 -0.033 0.000 2.244 169 N HA -0.081 4.660 4.740 0.001 0.000 0.183 169 N C 2.133 177.629 175.510 -0.023 0.000 1.016 169 N CA 1.265 54.297 53.050 -0.030 0.000 0.866 169 N CB -0.100 38.364 38.487 -0.039 0.000 0.980 169 N HN 0.320 nan 8.380 nan 0.000 0.430 170 E N 1.237 121.423 120.200 -0.024 0.000 2.072 170 E HA -0.013 4.338 4.350 0.001 0.000 0.190 170 E C 1.901 178.493 176.600 -0.013 0.000 0.982 170 E CA 0.517 56.907 56.400 -0.017 0.000 0.803 170 E CB -0.154 29.537 29.700 -0.016 0.000 0.755 170 E HN 0.113 nan 8.360 nan 0.000 0.453 171 I N 1.797 122.359 120.570 -0.013 0.000 2.163 171 I HA -0.251 3.920 4.170 0.001 0.000 0.243 171 I C 1.704 177.815 176.117 -0.010 0.000 1.085 171 I CA 1.449 62.742 61.300 -0.010 0.000 1.347 171 I CB -1.366 36.628 38.000 -0.010 0.000 1.044 171 I HN 0.183 nan 8.210 nan 0.000 0.408 172 D N 0.695 121.089 120.400 -0.011 0.000 2.092 172 D HA -0.145 4.495 4.640 0.001 0.000 0.193 172 D C 2.165 178.460 176.300 -0.009 0.000 0.994 172 D CA 1.981 55.975 54.000 -0.010 0.000 0.828 172 D CB -0.366 40.427 40.800 -0.011 0.000 0.963 172 D HN 0.284 nan 8.370 nan 0.000 0.450 173 T N 1.540 116.089 114.554 -0.010 0.000 2.635 173 T HA -0.210 4.141 4.350 0.001 0.000 0.267 173 T C 2.032 176.728 174.700 -0.006 0.000 1.040 173 T CA 1.355 63.450 62.100 -0.008 0.000 1.156 173 T CB -0.363 68.500 68.868 -0.008 0.000 0.863 173 T HN 0.263 nan 8.240 nan 0.000 0.430 174 Q N 0.552 120.348 119.800 -0.006 0.000 2.135 174 Q HA -0.115 4.226 4.340 0.001 0.000 0.204 174 Q C 2.407 178.404 176.000 -0.005 0.000 0.981 174 Q CA 1.027 56.827 55.803 -0.005 0.000 0.856 174 Q CB -0.232 28.503 28.738 -0.005 0.000 0.902 174 Q HN 0.412 nan 8.270 nan 0.000 0.425 175 N N 0.575 119.272 118.700 -0.005 0.000 2.149 175 N HA -0.131 4.609 4.740 0.001 0.000 0.188 175 N C 1.553 177.060 175.510 -0.004 0.000 1.019 175 N CA 1.105 54.152 53.050 -0.005 0.000 0.857 175 N CB -0.082 38.402 38.487 -0.005 0.000 0.997 175 N HN 0.224 nan 8.380 nan 0.000 0.426 176 R N 0.455 120.953 120.500 -0.004 0.000 2.073 176 R HA -0.047 4.294 4.340 0.001 0.000 0.229 176 R C 2.131 178.429 176.300 -0.003 0.000 1.120 176 R CA 0.818 56.915 56.100 -0.004 0.000 0.967 176 R CB -0.218 30.080 30.300 -0.004 0.000 0.862 176 R HN 0.384 nan 8.270 nan 0.000 0.436 177 Q N 1.062 120.860 119.800 -0.004 0.000 2.124 177 Q HA -0.140 4.201 4.340 0.001 0.000 0.202 177 Q C 1.930 177.928 176.000 -0.003 0.000 0.977 177 Q CA 1.346 57.147 55.803 -0.003 0.000 0.850 177 Q CB 0.019 28.756 28.738 -0.003 0.000 0.901 177 Q HN 0.349 nan 8.270 nan 0.000 0.429 178 I N 1.003 121.571 120.570 -0.003 0.000 2.394 178 I HA -0.238 3.932 4.170 0.001 0.000 0.251 178 I C 1.641 177.756 176.117 -0.002 0.000 1.136 178 I CA 0.835 62.134 61.300 -0.003 0.000 1.425 178 I CB -0.207 37.791 38.000 -0.003 0.000 1.079 178 I HN 0.183 nan 8.210 nan 0.000 0.425 179 D N 0.665 121.063 120.400 -0.003 0.000 2.097 179 D HA -0.167 4.473 4.640 0.001 0.000 0.197 179 D C 2.212 178.511 176.300 -0.002 0.000 0.984 179 D CA 1.015 55.014 54.000 -0.002 0.000 0.826 179 D CB -0.222 40.576 40.800 -0.002 0.000 0.973 179 D HN 0.232 nan 8.370 nan 0.000 0.460 180 R N 0.662 121.160 120.500 -0.002 0.000 2.091 180 R HA -0.083 4.258 4.340 0.001 0.000 0.238 180 R C 2.448 178.746 176.300 -0.002 0.000 1.136 180 R CA 0.903 57.001 56.100 -0.002 0.000 0.959 180 R CB -0.291 30.007 30.300 -0.002 0.000 0.856 180 R HN 0.150 nan 8.270 nan 0.000 0.437 181 I N 0.330 120.899 120.570 -0.002 0.000 2.361 181 I HA -0.294 3.876 4.170 0.001 0.000 0.251 181 I C 2.341 178.457 176.117 -0.002 0.000 1.133 181 I CA 1.198 62.497 61.300 -0.002 0.000 1.413 181 I CB -0.132 37.867 38.000 -0.002 0.000 1.073 181 I HN 0.319 nan 8.210 nan 0.000 0.424 182 M N -0.208 119.391 119.600 -0.002 0.000 2.288 182 M HA -0.124 4.356 4.480 0.001 0.000 0.266 182 M C 2.047 178.346 176.300 -0.002 0.000 1.072 182 M CA 1.456 56.755 55.300 -0.002 0.000 1.132 182 M CB -0.245 32.355 32.600 -0.002 0.000 1.386 182 M HN 0.206 nan 8.290 nan 0.000 0.432 183 E N 0.454 120.653 120.200 -0.002 0.000 2.106 183 E HA -0.157 4.193 4.350 0.001 0.000 0.192 183 E C 1.878 178.476 176.600 -0.002 0.000 0.984 183 E CA 0.901 57.300 56.400 -0.002 0.000 0.806 183 E CB -0.052 29.647 29.700 -0.002 0.000 0.750 183 E HN 0.493 nan 8.360 nan 0.000 0.458 184 K N 0.845 121.244 120.400 -0.002 0.000 2.057 184 K HA -0.069 4.252 4.320 0.001 0.000 0.206 184 K C 2.264 178.862 176.600 -0.002 0.000 1.050 184 K CA 1.086 57.372 56.287 -0.002 0.000 0.935 184 K CB -0.132 32.366 32.500 -0.002 0.000 0.715 184 K HN 0.035 nan 8.250 nan 0.000 0.439 185 A N 1.676 124.495 122.820 -0.002 0.000 1.969 185 A HA -0.213 4.108 4.320 0.001 0.000 0.218 185 A C 1.950 179.533 177.584 -0.002 0.000 1.169 185 A CA 1.651 53.686 52.037 -0.002 0.000 0.635 185 A CB -0.396 18.603 19.000 -0.002 0.000 0.810 185 A HN 0.296 nan 8.150 nan 0.000 0.445 186 D N -0.669 119.729 120.400 -0.002 0.000 2.144 186 D HA -0.120 4.521 4.640 0.001 0.000 0.200 186 D C 2.185 178.484 176.300 -0.002 0.000 0.978 186 D CA 1.464 55.463 54.000 -0.002 0.000 0.833 186 D CB 0.113 40.912 40.800 -0.001 0.000 0.961 186 D HN 0.402 nan 8.370 nan 0.000 0.470 187 S N 0.128 115.827 115.700 -0.002 0.000 2.368 187 S HA -0.122 4.349 4.470 0.001 0.000 0.224 187 S C 1.750 176.348 174.600 -0.003 0.000 1.029 187 S CA 0.991 59.190 58.200 -0.002 0.000 0.988 187 S CB -0.140 63.059 63.200 -0.002 0.000 0.838 187 S HN 0.208 nan 8.310 nan 0.000 0.462 188 N N 1.706 120.404 118.700 -0.003 0.000 2.120 188 N HA -0.084 4.656 4.740 0.001 0.000 0.188 188 N C 1.714 177.221 175.510 -0.005 0.000 1.024 188 N CA 1.113 54.160 53.050 -0.004 0.000 0.852 188 N CB -0.516 37.968 38.487 -0.004 0.000 1.003 188 N HN 0.560 nan 8.380 nan 0.000 0.424 189 K N 0.628 121.026 120.400 -0.004 0.000 2.044 189 K HA -0.121 4.200 4.320 0.001 0.000 0.210 189 K C 1.632 178.229 176.600 -0.004 0.000 1.049 189 K CA 1.608 57.892 56.287 -0.004 0.000 0.927 189 K CB -0.164 32.335 32.500 -0.002 0.000 0.713 189 K HN 0.077 nan 8.250 nan 0.000 0.443 190 T N 0.973 115.525 114.554 -0.003 0.000 2.652 190 T HA -0.130 4.220 4.350 0.001 0.000 0.267 190 T C 1.880 176.578 174.700 -0.004 0.000 1.039 190 T CA 1.637 63.735 62.100 -0.002 0.000 1.153 190 T CB -0.205 68.662 68.868 -0.001 0.000 0.863 190 T HN 0.368 nan 8.240 nan 0.000 0.428 191 R N 0.290 120.787 120.500 -0.005 0.000 2.096 191 R HA 0.046 4.386 4.340 0.001 0.000 0.235 191 R C 2.431 178.725 176.300 -0.009 0.000 1.127 191 R CA 1.147 57.243 56.100 -0.006 0.000 0.968 191 R CB -0.472 29.824 30.300 -0.006 0.000 0.861 191 R HN 0.408 nan 8.270 nan 0.000 0.440 192 I N 0.798 121.363 120.570 -0.009 0.000 2.286 192 I HA -0.226 3.944 4.170 0.001 0.000 0.245 192 I C 1.504 177.614 176.117 -0.013 0.000 1.104 192 I CA 1.140 62.433 61.300 -0.012 0.000 1.397 192 I CB -0.231 37.763 38.000 -0.011 0.000 1.072 192 I HN 0.085 nan 8.210 nan 0.000 0.417 193 D N 0.788 121.183 120.400 -0.009 0.000 2.178 193 D HA -0.167 4.474 4.640 0.001 0.000 0.201 193 D C 2.036 178.331 176.300 -0.009 0.000 0.980 193 D CA 1.215 55.211 54.000 -0.008 0.000 0.842 193 D CB -0.092 40.706 40.800 -0.003 0.000 0.948 193 D HN 0.473 nan 8.370 nan 0.000 0.472 194 E N 0.600 120.795 120.200 -0.008 0.000 2.060 194 E HA 0.023 4.374 4.350 0.001 0.000 0.189 194 E C 2.142 178.733 176.600 -0.016 0.000 0.974 194 E CA 0.610 57.005 56.400 -0.008 0.000 0.808 194 E CB 0.003 29.700 29.700 -0.005 0.000 0.768 194 E HN 0.127 nan 8.360 nan 0.000 0.453 195 A N 1.644 124.454 122.820 -0.018 0.000 2.019 195 A HA -0.231 4.090 4.320 0.001 0.000 0.219 195 A C 1.854 179.416 177.584 -0.037 0.000 1.164 195 A CA 1.464 53.486 52.037 -0.025 0.000 0.644 195 A CB -0.746 18.241 19.000 -0.022 0.000 0.805 195 A HN 0.232 nan 8.150 nan 0.000 0.449 196 N N -1.196 117.483 118.700 -0.036 0.000 2.216 196 N HA -0.169 4.571 4.740 0.001 0.000 0.183 196 N C 1.802 177.273 175.510 -0.065 0.000 1.017 196 N CA 0.954 53.975 53.050 -0.049 0.000 0.861 196 N CB -0.047 38.417 38.487 -0.038 0.000 0.986 196 N HN 0.446 nan 8.380 nan 0.000 0.428 197 Q N 1.114 120.887 119.800 -0.044 0.000 1.967 197 Q HA -0.142 4.199 4.340 0.001 0.000 0.202 197 Q C 2.078 178.039 176.000 -0.066 0.000 0.985 197 Q CA 1.309 57.087 55.803 -0.042 0.000 0.839 197 Q CB -0.735 27.999 28.738 -0.007 0.000 0.906 197 Q HN 0.368 nan 8.270 nan 0.000 0.423 198 R N 0.591 121.065 120.500 -0.044 0.000 2.113 198 R HA -0.200 4.141 4.340 0.001 0.000 0.244 198 R C 2.350 178.599 176.300 -0.086 0.000 1.142 198 R CA 1.606 57.679 56.100 -0.046 0.000 0.953 198 R CB -0.697 29.585 30.300 -0.030 0.000 0.860 198 R HN 0.333 nan 8.270 nan 0.000 0.438 199 A N 0.387 123.151 122.820 -0.094 0.000 1.873 199 A HA -0.220 4.101 4.320 0.001 0.000 0.218 199 A C 2.250 179.713 177.584 -0.203 0.000 1.193 199 A CA 2.333 54.299 52.037 -0.118 0.000 0.629 199 A CB -1.079 17.862 19.000 -0.098 0.000 0.826 199 A HN 0.375 nan 8.150 nan 0.000 0.447 200 T N -0.135 114.264 114.554 -0.259 0.000 2.867 200 T HA -0.104 4.247 4.350 0.001 0.000 0.268 200 T C 1.830 176.049 174.700 -0.801 0.000 1.057 200 T CA 1.620 63.434 62.100 -0.477 0.000 1.136 200 T CB -0.193 68.432 68.868 -0.405 0.000 0.874 200 T HN 0.562 nan 8.240 nan 0.000 0.466 201 K N 0.832 120.952 120.400 -0.467 0.000 2.148 201 K HA 0.094 4.415 4.320 0.001 0.000 0.204 201 K C 2.053 178.558 176.600 -0.158 0.000 1.050 201 K CA 1.063 57.187 56.287 -0.272 0.000 0.942 201 K CB -0.196 32.322 32.500 0.030 0.000 0.724 201 K HN 0.374 nan 8.250 nan 0.000 0.446 202 M N 0.569 120.065 119.600 -0.173 0.000 2.619 202 M HA -0.018 4.463 4.480 0.001 0.000 0.251 202 M C 1.111 177.334 176.300 -0.127 0.000 1.106 202 M CA 0.823 56.068 55.300 -0.091 0.000 1.086 202 M CB 0.134 32.691 32.600 -0.072 0.000 1.465 202 M HN 0.048 nan 8.290 nan 0.000 0.506 203 L N -0.084 120.955 121.223 -0.307 0.000 2.653 203 L HA 0.078 4.418 4.340 0.001 0.000 0.232 203 L C -0.116 176.638 176.870 -0.193 0.000 1.169 203 L CA -0.302 54.371 54.840 -0.279 0.000 0.951 203 L CB -0.112 41.726 42.059 -0.367 0.000 1.181 203 L HN 0.318 nan 8.230 nan 0.000 0.460 204 W N 0.000 121.300 121.300 -0.000 0.000 2.388 204 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 204 W CA 0.000 57.345 57.345 -0.000 0.000 1.226 204 W CB 0.000 29.460 29.460 -0.000 0.000 1.126 204 W HN 0.000 nan 8.180 nan 0.000 0.535