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 1xtg_1_B DATA FIRST_RESID 146 DATA SEQUENCE MDENLEQVSG IIGNLRHMAL DMGNEIDTQN RQIDRIMEKA DSNKTRIDEA DATA SEQUENCE NQRATKMLG 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 146 M HA 0.000 nan 4.480 nan 0.000 0.227 146 M C 0.000 176.300 176.300 0.001 0.000 1.140 146 M CA 0.000 55.300 55.300 0.000 0.000 0.988 146 M CB 0.000 32.600 32.600 0.000 0.000 1.302 147 D N 0.871 121.271 120.400 0.001 0.000 2.469 147 D HA 0.154 4.794 4.640 0.000 0.000 0.213 147 D C 0.905 177.205 176.300 0.001 0.000 1.135 147 D CA 0.175 54.175 54.000 0.001 0.000 0.834 147 D CB 0.593 41.394 40.800 0.001 0.000 1.009 147 D HN 0.413 nan 8.370 nan 0.000 0.507 148 E N 0.853 121.053 120.200 0.001 0.000 2.208 148 E HA -0.126 4.224 4.350 0.000 0.000 0.193 148 E C 1.670 178.271 176.600 0.001 0.000 0.988 148 E CA 0.430 56.831 56.400 0.001 0.000 0.828 148 E CB 0.157 29.857 29.700 0.000 0.000 0.763 148 E HN 0.082 nan 8.360 nan 0.000 0.478 149 N N 0.943 119.644 118.700 0.001 0.000 2.058 149 N HA -0.184 4.556 4.740 0.000 0.000 0.191 149 N C 1.757 177.268 175.510 0.002 0.000 1.037 149 N CA 0.793 53.844 53.050 0.001 0.000 0.848 149 N CB -0.147 38.341 38.487 0.001 0.000 1.021 149 N HN 0.064 nan 8.380 nan 0.000 0.422 150 L N 1.410 122.634 121.223 0.002 0.000 2.079 150 L HA -0.106 4.234 4.340 0.000 0.000 0.210 150 L C 2.070 178.942 176.870 0.002 0.000 1.081 150 L CA 1.800 56.641 54.840 0.002 0.000 0.752 150 L CB -0.897 41.163 42.059 0.002 0.000 0.896 150 L HN 0.350 nan 8.230 nan 0.000 0.433 151 E N -1.226 118.975 120.200 0.001 0.000 2.110 151 E HA -0.255 4.095 4.350 0.000 0.000 0.193 151 E C 2.094 178.694 176.600 0.002 0.000 0.988 151 E CA 1.283 57.684 56.400 0.001 0.000 0.804 151 E CB -0.043 29.658 29.700 0.001 0.000 0.745 151 E HN 0.686 nan 8.360 nan 0.000 0.458 152 Q N -0.200 119.601 119.800 0.002 0.000 2.079 152 Q HA -0.123 4.217 4.340 0.000 0.000 0.200 152 Q C 2.352 178.354 176.000 0.003 0.000 0.974 152 Q CA 1.337 57.141 55.803 0.002 0.000 0.840 152 Q CB 0.102 28.841 28.738 0.002 0.000 0.898 152 Q HN 0.205 nan 8.270 nan 0.000 0.430 153 V N 1.474 121.390 119.914 0.003 0.000 2.255 153 V HA -0.303 3.817 4.120 0.000 0.000 0.247 153 V C 2.521 178.618 176.094 0.005 0.000 1.051 153 V CA 2.196 64.499 62.300 0.004 0.000 1.018 153 V CB -0.890 30.935 31.823 0.004 0.000 0.641 153 V HN 0.499 nan 8.190 nan 0.000 0.445 154 S N 0.703 116.406 115.700 0.004 0.000 2.400 154 S HA -0.131 4.339 4.470 0.000 0.000 0.232 154 S C 2.066 176.670 174.600 0.006 0.000 1.025 154 S CA 1.468 59.671 58.200 0.005 0.000 0.993 154 S CB -1.012 62.190 63.200 0.004 0.000 0.808 154 S HN 0.579 nan 8.310 nan 0.000 0.478 155 G N 1.982 110.785 108.800 0.004 0.000 2.404 155 G HA2 -0.034 3.926 3.960 0.000 0.000 0.215 155 G HA3 -0.034 3.926 3.960 0.000 0.000 0.215 155 G C 1.419 176.323 174.900 0.007 0.000 1.174 155 G CA 0.887 45.990 45.100 0.004 0.000 0.780 155 G HN 0.560 nan 8.290 nan 0.000 0.537 156 I N 0.627 121.201 120.570 0.008 0.000 2.286 156 I HA -0.127 4.043 4.170 0.000 0.000 0.248 156 I C 2.612 178.738 176.117 0.015 0.000 1.115 156 I CA 0.681 61.987 61.300 0.011 0.000 1.392 156 I CB -0.162 37.843 38.000 0.009 0.000 1.065 156 I HN 0.155 nan 8.210 nan 0.000 0.418 157 I N 0.699 121.277 120.570 0.013 0.000 2.286 157 I HA -0.230 3.940 4.170 0.000 0.000 0.248 157 I C 2.659 178.789 176.117 0.022 0.000 1.115 157 I CA 1.515 62.824 61.300 0.015 0.000 1.392 157 I CB -0.864 37.143 38.000 0.011 0.000 1.065 157 I HN 0.283 nan 8.210 nan 0.000 0.418 158 G N 1.201 110.013 108.800 0.020 0.000 2.446 158 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 158 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 158 G C 1.416 176.344 174.900 0.046 0.000 1.168 158 G CA 0.789 45.904 45.100 0.026 0.000 0.771 158 G HN 0.338 nan 8.290 nan 0.000 0.551 159 N N 0.604 119.328 118.700 0.041 0.000 2.166 159 N HA -0.045 4.695 4.740 0.000 0.000 0.186 159 N C 2.291 177.852 175.510 0.085 0.000 1.019 159 N CA 0.770 53.859 53.050 0.066 0.000 0.856 159 N CB -0.279 38.234 38.487 0.043 0.000 0.993 159 N HN 0.306 nan 8.380 nan 0.000 0.426 160 L N 0.772 122.026 121.223 0.051 0.000 2.093 160 L HA -0.055 4.285 4.340 0.000 0.000 0.208 160 L C 2.667 179.559 176.870 0.036 0.000 1.085 160 L CA 0.768 55.629 54.840 0.036 0.000 0.755 160 L CB -0.297 41.774 42.059 0.021 0.000 0.904 160 L HN 0.114 nan 8.230 nan 0.000 0.435 161 R N -0.553 119.975 120.500 0.047 0.000 2.096 161 R HA -0.247 4.093 4.340 0.000 0.000 0.235 161 R C 2.411 178.747 176.300 0.061 0.000 1.127 161 R CA 1.662 57.788 56.100 0.044 0.000 0.968 161 R CB -0.236 30.091 30.300 0.045 0.000 0.861 161 R HN 0.361 nan 8.270 nan 0.000 0.440 162 H N -0.416 118.654 119.070 -0.000 0.000 2.423 162 H HA -0.005 4.551 4.556 -0.000 0.000 0.297 162 H C 1.584 176.912 175.328 -0.000 0.000 1.075 162 H CA 1.807 57.855 56.048 -0.000 0.000 1.342 162 H CB 0.179 29.941 29.762 -0.000 0.000 1.395 162 H HN 0.117 nan 8.280 nan 0.000 0.530 163 M N -0.407 119.127 119.600 -0.111 0.000 2.447 163 M HA 0.158 4.638 4.480 0.000 0.000 0.264 163 M C 2.416 178.652 176.300 -0.106 0.000 1.095 163 M CA 0.899 56.111 55.300 -0.147 0.000 1.125 163 M CB -0.721 31.852 32.600 -0.046 0.000 1.389 163 M HN 0.445 nan 8.290 nan 0.000 0.459 164 A N 0.658 123.439 122.820 -0.065 0.000 1.986 164 A HA -0.188 4.132 4.320 0.000 0.000 0.220 164 A C 2.118 179.670 177.584 -0.053 0.000 1.171 164 A CA 1.370 53.381 52.037 -0.043 0.000 0.640 164 A CB -0.843 18.145 19.000 -0.020 0.000 0.811 164 A HN 0.424 nan 8.150 nan 0.000 0.451 165 L N -0.709 120.467 121.223 -0.078 0.000 2.275 165 L HA -0.073 4.267 4.340 0.000 0.000 0.215 165 L C 0.999 177.828 176.870 -0.068 0.000 1.119 165 L CA 2.122 56.922 54.840 -0.068 0.000 0.790 165 L CB -0.274 41.739 42.059 -0.076 0.000 0.919 165 L HN 0.358 nan 8.230 nan 0.000 0.443 166 D N -1.962 118.387 120.400 -0.086 0.000 2.455 166 D HA 0.112 4.752 4.640 0.000 0.000 0.228 166 D C 1.613 177.884 176.300 -0.049 0.000 1.070 166 D CA 0.430 54.389 54.000 -0.067 0.000 0.881 166 D CB 0.482 41.232 40.800 -0.084 0.000 1.087 166 D HN 0.327 nan 8.370 nan 0.000 0.498 167 M N 0.140 119.710 119.600 -0.049 0.000 2.306 167 M HA 0.230 4.710 4.480 0.000 0.000 0.292 167 M C 1.698 177.983 176.300 -0.025 0.000 1.018 167 M CA 0.096 55.376 55.300 -0.033 0.000 1.007 167 M CB 0.849 33.431 32.600 -0.031 0.000 1.510 167 M HN -0.134 nan 8.290 nan 0.000 0.537 168 G N 1.526 110.309 108.800 -0.027 0.000 2.484 168 G HA2 -0.076 3.884 3.960 0.000 0.000 0.218 168 G HA3 -0.076 3.884 3.960 0.000 0.000 0.218 168 G C 0.702 175.593 174.900 -0.014 0.000 1.130 168 G CA 0.455 45.544 45.100 -0.019 0.000 0.784 168 G HN 0.342 nan 8.290 nan 0.000 0.543 169 N N 0.361 119.052 118.700 -0.015 0.000 2.362 169 N HA 0.296 5.036 4.740 0.000 0.000 0.299 169 N C -0.561 174.943 175.510 -0.010 0.000 1.170 169 N CA -0.416 52.628 53.050 -0.011 0.000 0.825 169 N CB 1.686 40.166 38.487 -0.011 0.000 1.299 169 N HN 0.268 nan 8.380 nan 0.000 0.502 170 E N 0.719 120.915 120.200 -0.008 0.000 2.371 170 E HA 0.406 4.756 4.350 0.000 0.000 0.257 170 E C 0.149 176.744 176.600 -0.007 0.000 1.134 170 E CA -0.345 56.051 56.400 -0.007 0.000 0.919 170 E CB 1.255 30.952 29.700 -0.005 0.000 1.025 170 E HN 0.506 nan 8.360 nan 0.000 0.438 171 I N -2.616 117.950 120.570 -0.006 0.000 3.445 171 I HA 0.437 4.607 4.170 0.000 0.000 0.303 171 I C -0.291 175.823 176.117 -0.005 0.000 1.129 171 I CA -1.061 60.235 61.300 -0.006 0.000 0.989 171 I CB 1.461 39.457 38.000 -0.007 0.000 1.314 171 I HN 0.391 nan 8.210 nan 0.000 0.488 172 D N 1.252 121.649 120.400 -0.004 0.000 2.697 172 D HA -0.180 4.460 4.640 0.000 0.000 0.235 172 D C 0.883 177.181 176.300 -0.003 0.000 1.167 172 D CA 1.266 55.264 54.000 -0.004 0.000 0.656 172 D CB -0.719 40.079 40.800 -0.003 0.000 1.025 172 D HN 0.976 nan 8.370 nan 0.000 0.419 173 T N -3.358 111.194 114.554 -0.003 0.000 3.065 173 T HA 0.072 4.422 4.350 0.000 0.000 0.252 173 T C 1.012 175.710 174.700 -0.003 0.000 1.099 173 T CA 0.025 62.123 62.100 -0.003 0.000 1.063 173 T CB 0.069 68.935 68.868 -0.004 0.000 0.948 173 T HN 0.328 nan 8.240 nan 0.000 0.506 174 Q N 1.739 121.537 119.800 -0.003 0.000 2.354 174 Q HA 0.261 4.601 4.340 0.000 0.000 0.244 174 Q C -0.118 175.881 176.000 -0.002 0.000 0.969 174 Q CA -0.487 55.315 55.803 -0.002 0.000 0.885 174 Q CB 0.380 29.116 28.738 -0.002 0.000 1.241 174 Q HN 0.150 nan 8.270 nan 0.000 0.461 175 N N 2.114 120.812 118.700 -0.002 0.000 3.117 175 N HA -0.055 4.685 4.740 0.000 0.000 0.323 175 N C -0.768 174.741 175.510 -0.001 0.000 1.245 175 N CA 0.085 53.134 53.050 -0.002 0.000 1.191 175 N CB -0.045 38.441 38.487 -0.001 0.000 1.451 175 N HN 0.357 nan 8.380 nan 0.000 0.555 176 R N -0.424 120.075 120.500 -0.002 0.000 2.543 176 R HA 0.416 4.756 4.340 0.000 0.000 0.268 176 R C -0.478 175.821 176.300 -0.001 0.000 1.067 176 R CA -0.602 55.497 56.100 -0.001 0.000 1.142 176 R CB 0.908 31.207 30.300 -0.002 0.000 1.110 176 R HN 0.196 nan 8.270 nan 0.000 0.549 177 Q N 0.624 120.423 119.800 -0.001 0.000 2.528 177 Q HA 0.575 4.915 4.340 0.000 0.000 0.289 177 Q C -0.578 175.422 176.000 -0.001 0.000 1.091 177 Q CA -1.092 54.710 55.803 -0.001 0.000 0.797 177 Q CB 2.714 31.451 28.738 -0.001 0.000 1.466 177 Q HN 0.704 nan 8.270 nan 0.000 0.436 178 I N -2.999 117.570 120.570 -0.001 0.000 3.002 178 I HA 0.554 4.724 4.170 0.000 0.000 0.310 178 I C -0.962 175.154 176.117 -0.001 0.000 1.087 178 I CA -1.254 60.045 61.300 -0.001 0.000 1.017 178 I CB 1.915 39.915 38.000 -0.001 0.000 1.226 178 I HN 0.321 nan 8.210 nan 0.000 0.443 179 D N 2.707 123.106 120.400 -0.001 0.000 2.399 179 D HA 0.180 4.820 4.640 0.000 0.000 0.241 179 D C -0.089 176.211 176.300 -0.001 0.000 1.133 179 D CA 0.080 54.080 54.000 -0.001 0.000 0.890 179 D CB 0.710 41.509 40.800 -0.001 0.000 1.201 179 D HN 0.418 nan 8.370 nan 0.000 0.432 180 R N 1.332 121.832 120.500 -0.001 0.000 2.570 180 R HA 0.189 4.529 4.340 0.000 0.000 0.277 180 R C 0.136 176.436 176.300 -0.001 0.000 1.039 180 R CA -0.060 56.039 56.100 -0.001 0.000 1.065 180 R CB 0.408 30.708 30.300 -0.000 0.000 0.964 180 R HN 0.366 nan 8.270 nan 0.000 0.428 181 I N 4.520 125.090 120.570 -0.001 0.000 2.322 181 I HA 0.064 4.234 4.170 0.000 0.000 0.292 181 I C 0.360 176.477 176.117 -0.000 0.000 1.060 181 I CA -0.343 60.956 61.300 -0.000 0.000 1.309 181 I CB 0.821 38.820 38.000 -0.000 0.000 1.415 181 I HN 0.313 nan 8.210 nan 0.000 0.492 182 M N 5.324 124.924 119.600 -0.000 0.000 2.268 182 M HA 0.056 4.536 4.480 0.000 0.000 0.349 182 M C 0.245 176.545 176.300 -0.000 0.000 1.485 182 M CA -0.039 55.261 55.300 -0.000 0.000 1.094 182 M CB -0.381 32.218 32.600 -0.000 0.000 1.843 182 M HN 0.365 nan 8.290 nan 0.000 0.460 183 E N 4.195 124.395 120.200 -0.000 0.000 1.865 183 E HA 0.150 4.500 4.350 0.000 0.000 0.269 183 E C -0.606 175.993 176.600 -0.000 0.000 1.177 183 E CA 0.147 56.547 56.400 -0.000 0.000 0.932 183 E CB 0.120 29.820 29.700 -0.000 0.000 1.066 183 E HN 0.358 nan 8.360 nan 0.000 0.405 184 K N 1.501 121.901 120.400 -0.000 0.000 2.102 184 K HA 0.484 4.804 4.320 0.000 0.000 0.244 184 K C -0.124 176.476 176.600 -0.000 0.000 1.021 184 K CA -0.614 55.673 56.287 -0.000 0.000 0.913 184 K CB 0.849 33.349 32.500 -0.000 0.000 1.062 184 K HN 0.462 nan 8.250 nan 0.000 0.485 185 A N 2.260 125.079 122.820 -0.000 0.000 2.500 185 A HA -0.019 4.301 4.320 0.000 0.000 0.285 185 A C -0.677 176.907 177.584 -0.000 0.000 1.183 185 A CA 0.041 52.078 52.037 -0.000 0.000 0.851 185 A CB -0.539 18.461 19.000 -0.000 0.000 1.091 185 A HN 0.526 nan 8.150 nan 0.000 0.521 186 D N 2.937 123.337 120.400 -0.000 0.000 2.671 186 D HA 0.084 4.724 4.640 0.000 0.000 0.228 186 D C 1.663 177.963 176.300 -0.000 0.000 1.102 186 D CA 0.879 54.879 54.000 -0.000 0.000 1.044 186 D CB 0.115 40.915 40.800 -0.000 0.000 1.113 186 D HN 0.646 nan 8.370 nan 0.000 0.480 187 S N 0.545 116.245 115.700 -0.000 0.000 2.368 187 S HA -0.098 4.372 4.470 0.000 0.000 0.224 187 S C 0.979 175.579 174.600 -0.000 0.000 1.029 187 S CA 0.511 58.711 58.200 -0.000 0.000 0.988 187 S CB 0.277 63.477 63.200 -0.000 0.000 0.838 187 S HN 0.206 nan 8.310 nan 0.000 0.462 188 N N 0.592 119.292 118.700 -0.000 0.000 2.651 188 N HA 0.312 5.052 4.740 0.000 0.000 0.277 188 N C -0.231 175.279 175.510 -0.000 0.000 1.787 188 N CA -0.183 52.867 53.050 -0.000 0.000 0.818 188 N CB 1.394 39.881 38.487 -0.000 0.000 1.316 188 N HN 0.187 nan 8.380 nan 0.000 0.503 189 K N 1.405 121.805 120.400 -0.000 0.000 2.005 189 K HA 0.089 4.409 4.320 0.000 0.000 0.209 189 K C 0.860 177.460 176.600 -0.000 0.000 1.033 189 K CA 1.263 57.550 56.287 -0.000 0.000 1.012 189 K CB -0.628 31.872 32.500 -0.000 0.000 1.106 189 K HN 0.316 nan 8.250 nan 0.000 0.452 190 T N -0.425 114.129 114.554 -0.000 0.000 2.922 190 T HA 0.520 4.870 4.350 0.000 0.000 0.285 190 T C 0.063 174.763 174.700 -0.000 0.000 1.005 190 T CA -0.710 61.390 62.100 -0.000 0.000 1.061 190 T CB 1.329 70.197 68.868 -0.000 0.000 1.007 190 T HN 0.281 nan 8.240 nan 0.000 0.502 191 R N 0.785 121.285 120.500 -0.000 0.000 2.810 191 R HA 0.754 5.094 4.340 0.000 0.000 0.245 191 R C -0.437 175.863 176.300 -0.000 0.000 1.168 191 R CA -1.043 55.056 56.100 -0.000 0.000 1.096 191 R CB 1.057 31.357 30.300 -0.000 0.000 1.259 191 R HN 0.585 nan 8.270 nan 0.000 0.518 192 I N 0.705 121.275 120.570 -0.000 0.000 2.509 192 I HA 0.208 4.378 4.170 0.000 0.000 0.293 192 I C -0.951 175.166 176.117 0.000 0.000 1.020 192 I CA -0.889 60.410 61.300 0.000 0.000 1.088 192 I CB 2.124 40.124 38.000 0.000 0.000 1.267 192 I HN 0.310 nan 8.210 nan 0.000 0.430 193 D N 5.949 126.349 120.400 0.000 0.000 2.339 193 D HA 0.085 4.725 4.640 0.000 0.000 0.241 193 D C 0.179 176.479 176.300 0.000 0.000 1.183 193 D CA -0.124 53.876 54.000 0.000 0.000 0.859 193 D CB 0.945 41.745 40.800 0.000 0.000 1.067 193 D HN 0.477 nan 8.370 nan 0.000 0.484 194 E N 1.386 121.586 120.200 0.000 0.000 2.760 194 E HA 0.050 4.400 4.350 0.000 0.000 0.268 194 E C -0.322 176.278 176.600 0.000 0.000 0.935 194 E CA -0.097 56.303 56.400 0.000 0.000 0.960 194 E CB 0.622 30.322 29.700 0.000 0.000 0.931 194 E HN 0.471 nan 8.360 nan 0.000 0.483 195 A N 4.612 127.432 122.820 0.000 0.000 2.621 195 A HA 0.335 4.655 4.320 0.000 0.000 0.267 195 A C -0.338 177.246 177.584 0.000 0.000 1.506 195 A CA -0.549 51.488 52.037 0.000 0.000 0.873 195 A CB 0.556 19.556 19.000 0.000 0.000 1.577 195 A HN 0.789 nan 8.150 nan 0.000 0.536 196 N N 1.436 120.137 118.700 0.000 0.000 2.564 196 N HA 0.185 4.925 4.740 0.000 0.000 0.248 196 N C -1.308 174.202 175.510 0.000 0.000 0.986 196 N CA -0.308 52.742 53.050 0.001 0.000 0.921 196 N CB 1.541 40.028 38.487 0.001 0.000 1.136 196 N HN 0.422 nan 8.380 nan 0.000 0.509 197 Q N 2.723 122.523 119.800 0.000 0.000 2.348 197 Q HA 0.065 4.405 4.340 0.000 0.000 0.251 197 Q C 1.057 177.057 176.000 0.000 0.000 1.113 197 Q CA 0.041 55.845 55.803 0.000 0.000 0.902 197 Q CB 0.982 29.721 28.738 0.000 0.000 1.333 197 Q HN 0.637 nan 8.270 nan 0.000 0.457 198 R N 1.428 121.928 120.500 0.000 0.000 3.460 198 R HA -0.352 3.988 4.340 0.000 0.000 0.602 198 R C 0.927 177.227 176.300 0.001 0.000 0.241 198 R CA 1.358 57.459 56.100 0.001 0.000 1.856 198 R CB -1.594 28.706 30.300 0.000 0.000 0.839 198 R HN 0.459 nan 8.270 nan 0.000 0.630 199 A N 1.044 123.864 122.820 0.001 0.000 2.216 199 A HA 0.112 4.432 4.320 0.000 0.000 0.214 199 A C 0.708 178.293 177.584 0.001 0.000 1.160 199 A CA 1.426 53.464 52.037 0.001 0.000 0.725 199 A CB -0.553 18.447 19.000 0.001 0.000 0.784 199 A HN 0.860 nan 8.150 nan 0.000 0.472 200 T N -1.757 112.798 114.554 0.001 0.000 0.541 200 T HA -0.204 4.146 4.350 0.000 0.000 0.774 200 T C 0.032 174.732 174.700 0.000 0.000 0.992 200 T CA 0.510 62.611 62.100 0.000 0.000 4.077 200 T CB -0.549 68.320 68.868 0.001 0.000 2.303 200 T HN 0.672 nan 8.240 nan 0.000 0.398 201 K N 0.794 121.195 120.400 0.000 0.000 2.364 201 K HA 0.007 4.327 4.320 0.000 0.000 0.265 201 K C 0.299 176.899 176.600 0.000 0.000 1.189 201 K CA 0.340 56.627 56.287 0.000 0.000 1.224 201 K CB -0.133 32.367 32.500 0.000 0.000 0.813 201 K HN 0.426 nan 8.250 nan 0.000 0.490 202 M N 7.461 127.061 119.600 0.000 0.000 2.923 202 M HA 0.183 4.663 4.480 0.000 0.000 0.311 202 M C -1.053 175.247 176.300 0.000 0.000 1.376 202 M CA -0.202 55.099 55.300 0.000 0.000 1.468 202 M CB 0.049 32.649 32.600 0.000 0.000 1.151 202 M HN 0.373 nan 8.290 nan 0.000 0.517 203 L N 2.819 124.042 121.223 0.000 0.000 2.456 203 L HA 0.387 4.727 4.340 0.000 0.000 0.272 203 L C 1.174 178.044 176.870 0.000 0.000 1.189 203 L CA -0.390 54.450 54.840 0.000 0.000 0.846 203 L CB -0.043 42.016 42.059 0.000 0.000 1.111 203 L HN 0.689 nan 8.230 nan 0.000 0.475 204 G N 0.000 108.800 108.800 0.000 0.000 0.000 204 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 204 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 204 G CA 0.000 45.100 45.100 0.000 0.000 0.000 204 G HN 0.000 nan 8.290 nan 0.000 0.000