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 1je8_1_E DATA FIRST_RESID 150 DATA SEQUENCE ERDVNQLTPR ERDILKLIAQ GLPNKXIARR LDITESTVKV HVKHXLKKXK DATA SEQUENCE LKSRVEAAVW VHQERIF 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 150 E HA 0.000 nan 4.350 nan 0.000 0.291 150 E C 0.000 176.578 176.600 -0.036 0.000 1.382 150 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 150 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 151 R N 1.097 121.592 120.500 -0.009 0.000 2.107 151 R HA 0.164 4.504 4.340 0.000 0.000 0.195 151 R C -0.452 175.885 176.300 0.062 0.000 1.214 151 R CA 0.146 56.217 56.100 -0.049 0.000 1.129 151 R CB 0.213 30.382 30.300 -0.218 0.000 1.045 151 R HN 0.472 nan 8.270 nan 0.000 0.489 152 D N 0.701 121.202 120.400 0.168 0.000 4.844 152 D HA -0.101 4.540 4.640 0.000 0.000 0.239 152 D C 0.554 176.948 176.300 0.156 0.000 1.115 152 D CA 0.109 54.188 54.000 0.132 0.000 1.241 152 D CB 0.277 41.115 40.800 0.064 0.000 0.748 152 D HN 0.002 nan 8.370 nan 0.000 0.368 153 V N 4.006 124.017 119.914 0.161 0.000 2.759 153 V HA -0.202 3.918 4.120 0.000 0.000 0.256 153 V C 2.272 178.423 176.094 0.096 0.000 1.080 153 V CA 1.693 64.080 62.300 0.145 0.000 1.101 153 V CB -0.332 31.460 31.823 -0.052 0.000 0.698 153 V HN 0.543 nan 8.190 nan 0.000 0.477 154 N N 0.266 119.002 118.700 0.059 0.000 2.520 154 N HA -0.174 4.566 4.740 0.000 0.000 0.185 154 N C 1.777 177.318 175.510 0.052 0.000 1.068 154 N CA 0.744 53.823 53.050 0.049 0.000 0.911 154 N CB -0.089 38.416 38.487 0.030 0.000 0.961 154 N HN 0.475 nan 8.380 nan 0.000 0.446 155 Q N 0.439 120.274 119.800 0.059 0.000 2.369 155 Q HA 0.187 4.527 4.340 0.000 0.000 0.206 155 Q C 0.489 176.522 176.000 0.054 0.000 0.963 155 Q CA 0.329 56.160 55.803 0.046 0.000 0.894 155 Q CB 0.130 28.890 28.738 0.038 0.000 0.965 155 Q HN 0.369 nan 8.270 nan 0.000 0.475 156 L N 0.059 121.330 121.223 0.080 0.000 2.456 156 L HA 0.275 4.615 4.340 0.000 0.000 0.257 156 L C 0.797 177.710 176.870 0.072 0.000 1.162 156 L CA -0.613 54.281 54.840 0.089 0.000 0.808 156 L CB 0.610 42.748 42.059 0.132 0.000 1.136 156 L HN 0.069 nan 8.230 nan 0.000 0.466 157 T N -2.625 111.970 114.554 0.068 0.000 2.847 157 T HA 0.268 4.618 4.350 0.000 0.000 0.279 157 T C -1.989 172.730 174.700 0.031 0.000 0.984 157 T CA -1.691 60.438 62.100 0.049 0.000 0.988 157 T CB 1.446 70.349 68.868 0.058 0.000 1.040 157 T HN 0.303 nan 8.240 nan 0.000 0.528 158 P HA -0.091 nan 4.420 nan 0.000 0.214 158 P C 1.955 179.220 177.300 -0.058 0.000 1.163 158 P CA 0.780 63.875 63.100 -0.008 0.000 0.889 158 P CB 0.082 31.776 31.700 -0.011 0.000 0.790 159 R N 0.069 120.498 120.500 -0.119 0.000 2.091 159 R HA -0.154 4.186 4.340 0.000 0.000 0.238 159 R C 2.129 178.250 176.300 -0.298 0.000 1.136 159 R CA 1.591 57.512 56.100 -0.297 0.000 0.959 159 R CB -1.115 28.837 30.300 -0.581 0.000 0.856 159 R HN 0.354 nan 8.270 nan 0.000 0.437 160 E N -0.413 119.699 120.200 -0.147 0.000 2.153 160 E HA -0.132 4.218 4.350 0.000 0.000 0.194 160 E C 2.119 178.743 176.600 0.040 0.000 0.988 160 E CA 0.933 57.331 56.400 -0.005 0.000 0.811 160 E CB 0.023 29.783 29.700 0.100 0.000 0.746 160 E HN 0.219 nan 8.360 nan 0.000 0.466 161 R N 0.378 120.901 120.500 0.038 0.000 2.119 161 R HA -0.078 4.262 4.340 0.000 0.000 0.222 161 R C 1.507 177.758 176.300 -0.081 0.000 1.088 161 R CA 0.993 57.145 56.100 0.086 0.000 0.984 161 R CB 0.093 30.478 30.300 0.143 0.000 0.884 161 R HN 0.161 nan 8.270 nan 0.000 0.447 162 D N 0.815 121.148 120.400 -0.111 0.000 2.097 162 D HA -0.150 4.490 4.640 0.000 0.000 0.195 162 D C 1.797 178.024 176.300 -0.123 0.000 0.989 162 D CA 1.172 55.083 54.000 -0.149 0.000 0.827 162 D CB -0.093 40.627 40.800 -0.132 0.000 0.966 162 D HN 0.074 nan 8.370 nan 0.000 0.456 163 I N 0.636 121.158 120.570 -0.080 0.000 2.226 163 I HA -0.201 3.969 4.170 0.000 0.000 0.245 163 I C 2.304 178.424 176.117 0.005 0.000 1.100 163 I CA 0.521 61.807 61.300 -0.022 0.000 1.374 163 I CB -0.387 37.628 38.000 0.026 0.000 1.057 163 I HN -0.017 nan 8.210 nan 0.000 0.413 164 L N 0.591 121.839 121.223 0.041 0.000 2.012 164 L HA -0.236 4.104 4.340 0.000 0.000 0.210 164 L C 2.400 179.285 176.870 0.025 0.000 1.073 164 L CA 1.937 56.847 54.840 0.117 0.000 0.748 164 L CB -0.728 41.495 42.059 0.273 0.000 0.891 164 L HN 0.138 nan 8.230 nan 0.000 0.431 165 K N -0.764 119.509 120.400 -0.211 0.000 2.063 165 K HA -0.171 4.149 4.320 0.000 0.000 0.208 165 K C 2.060 178.564 176.600 -0.159 0.000 1.048 165 K CA 1.833 57.887 56.287 -0.388 0.000 0.928 165 K CB -0.358 31.752 32.500 -0.650 0.000 0.713 165 K HN 0.361 nan 8.250 nan 0.000 0.442 166 L N 0.720 121.880 121.223 -0.106 0.000 2.093 166 L HA -0.157 4.183 4.340 0.000 0.000 0.208 166 L C 2.307 179.179 176.870 0.004 0.000 1.085 166 L CA 0.550 55.362 54.840 -0.047 0.000 0.755 166 L CB -0.435 41.601 42.059 -0.040 0.000 0.904 166 L HN 0.185 nan 8.230 nan 0.000 0.435 167 I N 0.726 121.312 120.570 0.027 0.000 2.163 167 I HA -0.261 3.909 4.170 0.000 0.000 0.243 167 I C 2.744 178.915 176.117 0.090 0.000 1.085 167 I CA 1.653 62.992 61.300 0.065 0.000 1.347 167 I CB -1.218 36.838 38.000 0.093 0.000 1.044 167 I HN 0.187 nan 8.210 nan 0.000 0.408 168 A N -0.088 122.789 122.820 0.096 0.000 2.178 168 A HA -0.167 4.154 4.320 0.000 0.000 0.218 168 A C 1.818 179.518 177.584 0.193 0.000 1.157 168 A CA 0.979 53.104 52.037 0.146 0.000 0.689 168 A CB -0.553 18.472 19.000 0.041 0.000 0.787 168 A HN 0.607 nan 8.150 nan 0.000 0.465 169 Q N -1.269 118.589 119.800 0.097 0.000 2.189 169 Q HA 0.318 4.658 4.340 0.000 0.000 0.221 169 Q C 0.824 176.861 176.000 0.062 0.000 0.848 169 Q CA 0.108 55.961 55.803 0.083 0.000 1.007 169 Q CB 0.270 29.025 28.738 0.028 0.000 1.116 169 Q HN 0.734 nan 8.270 nan 0.000 0.481 170 G N 1.473 110.316 108.800 0.072 0.000 2.225 170 G HA2 -0.286 3.674 3.960 0.000 0.000 0.267 170 G HA3 -0.286 3.674 3.960 0.000 0.000 0.267 170 G C -0.007 174.913 174.900 0.033 0.000 1.024 170 G CA 0.169 45.298 45.100 0.049 0.000 0.784 170 G HN 0.325 nan 8.290 nan 0.000 0.507 171 L N 1.357 122.598 121.223 0.030 0.000 2.312 171 L HA 0.434 4.774 4.340 0.000 0.000 0.281 171 L C -1.038 175.846 176.870 0.023 0.000 1.070 171 L CA -2.029 52.823 54.840 0.021 0.000 0.805 171 L CB 1.128 43.194 42.059 0.013 0.000 1.174 171 L HN 0.030 nan 8.230 nan 0.000 0.434 172 P HA 0.163 nan 4.420 nan 0.000 0.276 172 P C -0.201 177.109 177.300 0.017 0.000 1.261 172 P CA -0.544 62.567 63.100 0.018 0.000 0.800 172 P CB 0.863 32.572 31.700 0.014 0.000 1.066 173 N N -0.164 118.547 118.700 0.017 0.000 2.061 173 N HA -0.156 4.584 4.740 0.000 0.000 0.193 173 N C 1.078 176.595 175.510 0.013 0.000 1.030 173 N CA 1.268 54.328 53.050 0.017 0.000 0.856 173 N CB -0.558 37.937 38.487 0.013 0.000 1.023 173 N HN 0.520 nan 8.380 nan 0.000 0.424 177 A N 1.643 124.471 122.820 0.014 0.000 1.908 177 A HA -0.171 4.149 4.320 0.000 0.000 0.218 177 A C 2.165 179.755 177.584 0.010 0.000 1.181 177 A CA 2.108 54.155 52.037 0.016 0.000 0.627 177 A CB -0.531 18.477 19.000 0.013 0.000 0.818 177 A HN 0.393 nan 8.150 nan 0.000 0.445 178 R N -1.484 119.019 120.500 0.005 0.000 2.092 178 R HA -0.057 4.283 4.340 0.000 0.000 0.231 178 R C 2.421 178.720 176.300 -0.001 0.000 1.119 178 R CA 1.404 57.505 56.100 0.002 0.000 0.970 178 R CB -0.226 30.074 30.300 0.001 0.000 0.864 178 R HN 0.409 nan 8.270 nan 0.000 0.440 179 R N 0.930 121.428 120.500 -0.003 0.000 2.115 179 R HA -0.002 4.338 4.340 0.000 0.000 0.230 179 R C 1.568 177.861 176.300 -0.011 0.000 1.111 179 R CA 1.268 57.362 56.100 -0.009 0.000 0.976 179 R CB -0.083 30.208 30.300 -0.014 0.000 0.870 179 R HN 0.197 nan 8.270 nan 0.000 0.445 180 L N -0.633 120.586 121.223 -0.007 0.000 2.585 180 L HA 0.190 4.530 4.340 0.000 0.000 0.226 180 L C 0.072 176.943 176.870 0.002 0.000 1.113 180 L CA 0.221 55.057 54.840 -0.006 0.000 0.876 180 L CB -0.055 42.002 42.059 -0.004 0.000 1.072 180 L HN 0.217 nan 8.230 nan 0.000 0.468 181 D N 1.563 121.965 120.400 0.004 0.000 2.699 181 D HA -0.196 4.444 4.640 0.000 0.000 0.239 181 D C -0.311 175.997 176.300 0.013 0.000 1.136 181 D CA 0.688 54.692 54.000 0.006 0.000 0.668 181 D CB -0.832 39.970 40.800 0.003 0.000 1.060 181 D HN 0.522 nan 8.370 nan 0.000 0.429 182 I N -3.888 116.693 120.570 0.019 0.000 3.042 182 I HA 0.651 4.821 4.170 0.000 0.000 0.310 182 I C 0.760 176.888 176.117 0.020 0.000 1.117 182 I CA -0.652 60.664 61.300 0.026 0.000 1.003 182 I CB 1.878 39.907 38.000 0.050 0.000 1.228 182 I HN 0.028 nan 8.210 nan 0.000 0.443 183 T N -1.451 113.111 114.554 0.013 0.000 2.802 183 T HA 0.116 4.466 4.350 0.000 0.000 0.305 183 T C 0.765 175.468 174.700 0.005 0.000 1.053 183 T CA 0.121 62.224 62.100 0.005 0.000 1.058 183 T CB 1.303 70.169 68.868 -0.003 0.000 0.988 183 T HN 0.903 nan 8.240 nan 0.000 0.539 184 E N 0.272 120.472 120.200 0.000 0.000 2.150 184 E HA -0.108 4.242 4.350 0.000 0.000 0.193 184 E C 2.240 178.832 176.600 -0.013 0.000 0.985 184 E CA 0.897 57.296 56.400 -0.001 0.000 0.814 184 E CB -0.185 29.514 29.700 -0.002 0.000 0.752 184 E HN 0.725 nan 8.360 nan 0.000 0.466 185 S N -0.010 115.676 115.700 -0.022 0.000 2.359 185 S HA -0.178 4.292 4.470 0.000 0.000 0.223 185 S C 2.012 176.571 174.600 -0.069 0.000 1.039 185 S CA 1.777 59.953 58.200 -0.041 0.000 1.042 185 S CB -0.469 62.708 63.200 -0.038 0.000 0.915 185 S HN 0.358 nan 8.310 nan 0.000 0.439 186 T N 1.906 116.422 114.554 -0.063 0.000 2.788 186 T HA -0.035 4.315 4.350 0.000 0.000 0.268 186 T C 1.911 176.552 174.700 -0.099 0.000 1.044 186 T CA 1.044 63.074 62.100 -0.116 0.000 1.139 186 T CB -0.359 68.480 68.868 -0.049 0.000 0.867 186 T HN 0.181 nan 8.240 nan 0.000 0.454 187 V N 1.423 121.343 119.914 0.011 0.000 2.295 187 V HA -0.184 3.936 4.120 0.000 0.000 0.246 187 V C 2.447 178.550 176.094 0.016 0.000 1.049 187 V CA 1.593 63.936 62.300 0.072 0.000 1.024 187 V CB -0.468 31.386 31.823 0.052 0.000 0.648 187 V HN 0.456 nan 8.190 nan 0.000 0.447 188 K N -0.313 120.068 120.400 -0.032 0.000 2.103 188 K HA -0.149 4.171 4.320 0.000 0.000 0.207 188 K C 2.045 178.574 176.600 -0.118 0.000 1.048 188 K CA 1.409 57.665 56.287 -0.051 0.000 0.930 188 K CB -0.385 32.086 32.500 -0.049 0.000 0.716 188 K HN 0.337 nan 8.250 nan 0.000 0.444 189 V N 1.020 120.806 119.914 -0.213 0.000 2.295 189 V HA -0.250 3.870 4.120 0.000 0.000 0.246 189 V C 2.157 177.958 176.094 -0.489 0.000 1.049 189 V CA 1.695 63.749 62.300 -0.410 0.000 1.024 189 V CB -0.574 30.974 31.823 -0.457 0.000 0.648 189 V HN 0.361 nan 8.190 nan 0.000 0.447 190 H N -0.414 118.553 119.070 -0.172 0.000 2.353 190 H HA -0.084 4.472 4.556 0.000 0.000 0.300 190 H C 2.410 177.728 175.328 -0.015 0.000 1.090 190 H CA 1.772 57.786 56.048 -0.056 0.000 1.327 190 H CB -0.446 29.319 29.762 0.006 0.000 1.383 190 H HN 0.296 nan 8.280 nan 0.000 0.508 191 V N 2.100 122.068 119.914 0.091 0.000 2.255 191 V HA -0.298 3.822 4.120 0.000 0.000 0.247 191 V C 2.589 178.716 176.094 0.055 0.000 1.051 191 V CA 2.431 64.775 62.300 0.073 0.000 1.018 191 V CB -0.480 31.370 31.823 0.045 0.000 0.641 191 V HN 0.542 nan 8.190 nan 0.000 0.445 192 K N -0.472 119.925 120.400 -0.005 0.000 2.148 192 K HA -0.145 4.175 4.320 0.000 0.000 0.204 192 K C 1.086 177.753 176.600 0.112 0.000 1.050 192 K CA 1.022 57.320 56.287 0.018 0.000 0.942 192 K CB -0.463 32.022 32.500 -0.026 0.000 0.724 192 K HN 0.588 nan 8.250 nan 0.000 0.446 196 K N 1.967 122.387 120.400 0.034 0.000 2.026 196 K HA -0.062 4.258 4.320 0.000 0.000 0.208 196 K C 0.793 177.389 176.600 -0.007 0.000 1.048 196 K CA 1.194 57.490 56.287 0.015 0.000 0.929 196 K CB 0.174 32.698 32.500 0.040 0.000 0.713 196 K HN 0.112 nan 8.250 nan 0.000 0.439 200 L N 0.956 122.100 121.223 -0.131 0.000 2.334 200 L HA 0.429 4.769 4.340 0.000 0.000 0.276 200 L C 1.107 177.950 176.870 -0.045 0.000 1.014 200 L CA -0.742 54.034 54.840 -0.107 0.000 0.815 200 L CB 1.602 43.602 42.059 -0.099 0.000 1.268 200 L HN 0.109 nan 8.230 nan 0.000 0.428 201 K N 0.658 121.041 120.400 -0.028 0.000 2.296 201 K HA 0.042 4.362 4.320 0.000 0.000 0.200 201 K C 0.361 176.964 176.600 0.006 0.000 1.048 201 K CA 0.536 56.817 56.287 -0.010 0.000 0.966 201 K CB 0.229 32.724 32.500 -0.008 0.000 0.754 201 K HN 0.732 nan 8.250 nan 0.000 0.466 202 S N -1.054 114.657 115.700 0.018 0.000 2.636 202 S HA 0.195 4.665 4.470 0.000 0.000 0.268 202 S C 0.409 175.041 174.600 0.053 0.000 1.159 202 S CA -1.127 57.092 58.200 0.032 0.000 0.815 202 S CB 1.340 64.558 63.200 0.030 0.000 1.130 202 S HN 0.212 nan 8.310 nan 0.000 0.471 203 R N 0.225 120.760 120.500 0.058 0.000 2.148 203 R HA 0.022 4.362 4.340 0.000 0.000 0.227 203 R C 1.301 177.657 176.300 0.094 0.000 1.103 203 R CA 1.533 57.680 56.100 0.079 0.000 0.983 203 R CB -1.145 29.195 30.300 0.067 0.000 0.874 203 R HN 0.414 nan 8.270 nan 0.000 0.451 204 V N 1.885 121.845 119.914 0.076 0.000 2.358 204 V HA -0.171 3.949 4.120 0.000 0.000 0.246 204 V C 2.294 178.452 176.094 0.107 0.000 1.047 204 V CA 1.901 64.250 62.300 0.081 0.000 1.035 204 V CB -0.494 31.363 31.823 0.057 0.000 0.658 204 V HN 0.347 nan 8.190 nan 0.000 0.452 205 E N 0.523 120.780 120.200 0.096 0.000 2.051 205 E HA -0.222 4.128 4.350 0.000 0.000 0.192 205 E C 2.389 179.106 176.600 0.196 0.000 0.991 205 E CA 1.388 57.855 56.400 0.112 0.000 0.799 205 E CB -0.331 29.402 29.700 0.055 0.000 0.748 205 E HN 0.583 nan 8.360 nan 0.000 0.449 206 A N 1.516 124.454 122.820 0.196 0.000 1.908 206 A HA -0.181 4.139 4.320 0.000 0.000 0.218 206 A C 2.371 180.158 177.584 0.338 0.000 1.181 206 A CA 1.927 54.157 52.037 0.321 0.000 0.627 206 A CB -0.573 18.574 19.000 0.244 0.000 0.818 206 A HN 0.308 nan 8.150 nan 0.000 0.445 207 A N -0.767 122.197 122.820 0.241 0.000 1.898 207 A HA 0.068 4.388 4.320 0.000 0.000 0.216 207 A C 2.235 180.002 177.584 0.304 0.000 1.181 207 A CA 1.654 53.839 52.037 0.247 0.000 0.620 207 A CB -0.861 18.256 19.000 0.194 0.000 0.819 207 A HN 0.376 nan 8.150 nan 0.000 0.442 208 V N -1.735 118.325 119.914 0.243 0.000 2.307 208 V HA -0.246 3.874 4.120 0.000 0.000 0.245 208 V C 2.216 178.458 176.094 0.246 0.000 1.045 208 V CA 1.860 64.290 62.300 0.217 0.000 1.024 208 V CB -1.053 30.862 31.823 0.153 0.000 0.651 208 V HN 0.878 nan 8.190 nan 0.000 0.449 209 W N 0.923 122.267 121.300 0.073 0.000 2.317 209 W HA -0.245 4.415 4.660 0.000 0.000 0.318 209 W C 2.276 178.805 176.519 0.017 0.000 1.227 209 W CA 2.221 59.588 57.345 0.036 0.000 1.269 209 W CB -0.868 28.604 29.460 0.020 0.000 1.155 209 W HN 0.064 nan 8.180 nan 0.000 0.484 210 V N 0.605 120.379 119.914 -0.233 0.000 2.392 210 V HA -0.359 3.761 4.120 0.000 0.000 0.249 210 V C 2.578 178.440 176.094 -0.387 0.000 1.059 210 V CA 2.373 64.363 62.300 -0.517 0.000 1.051 210 V CB -1.095 30.576 31.823 -0.254 0.000 0.658 210 V HN 0.293 nan 8.190 nan 0.000 0.455 211 H N -0.444 118.565 119.070 -0.102 0.000 2.403 211 H HA -0.040 4.516 4.556 0.000 0.000 0.298 211 H C 2.434 177.721 175.328 -0.068 0.000 1.059 211 H CA 1.478 57.490 56.048 -0.060 0.000 1.363 211 H CB 0.121 29.877 29.762 -0.009 0.000 1.410 211 H HN 0.559 nan 8.280 nan 0.000 0.528 212 Q N 0.644 120.478 119.800 0.057 0.000 2.016 212 Q HA -0.122 4.218 4.340 0.000 0.000 0.200 212 Q C 1.522 177.498 176.000 -0.041 0.000 0.978 212 Q CA 1.027 56.849 55.803 0.032 0.000 0.833 212 Q CB 0.032 28.818 28.738 0.080 0.000 0.895 212 Q HN 0.231 nan 8.270 nan 0.000 0.427 213 E N 0.498 120.613 120.200 -0.142 0.000 2.485 213 E HA 0.018 4.369 4.350 0.000 0.000 0.194 213 E C -0.380 176.077 176.600 -0.239 0.000 1.098 213 E CA -0.005 56.281 56.400 -0.191 0.000 0.878 213 E CB -0.237 29.282 29.700 -0.303 0.000 0.939 213 E HN 0.155 nan 8.360 nan 0.000 0.503 214 R N -0.041 120.337 120.500 -0.203 0.000 3.591 214 R HA -0.219 4.121 4.340 0.000 0.000 0.268 214 R C -0.281 175.860 176.300 -0.266 0.000 1.102 214 R CA 0.309 56.300 56.100 -0.183 0.000 0.732 214 R CB -2.107 28.131 30.300 -0.103 0.000 1.117 214 R HN 0.290 nan 8.270 nan 0.000 0.472 215 I N 1.007 121.306 120.570 -0.451 0.000 2.813 215 I HA -0.013 4.157 4.170 0.000 0.000 0.287 215 I C 0.961 176.796 176.117 -0.470 0.000 1.196 215 I CA 0.316 61.224 61.300 -0.652 0.000 1.421 215 I CB 0.039 37.370 38.000 -1.116 0.000 1.365 215 I HN -0.028 nan 8.210 nan 0.000 0.591 216 F N 0.000 119.835 119.950 -0.192 0.000 2.286 216 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 216 F CA 0.000 57.911 58.000 -0.149 0.000 1.383 216 F CB 0.000 38.900 39.000 -0.166 0.000 1.145 216 F HN 0.000 nan 8.300 nan 0.000 0.574