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 2ffd_1_D DATA FIRST_RESID 133 DATA SEQUENCE IQLLQKNVRA QLVDMKRLEV DIDIKIRSCR GSCSRALARE VDLKDYEDQQ DATA SEQUENCE KQLEQVI 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 133 I HA 0.000 nan 4.170 nan 0.000 0.288 133 I C 0.000 176.119 176.117 0.003 0.000 1.063 133 I CA 0.000 61.301 61.300 0.002 0.000 1.566 133 I CB 0.000 38.001 38.000 0.002 0.000 1.214 134 Q N 2.569 122.371 119.800 0.002 0.000 2.050 134 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 134 Q C 2.030 178.032 176.000 0.003 0.000 0.980 134 Q CA 1.758 57.562 55.803 0.003 0.000 0.840 134 Q CB -0.404 28.335 28.738 0.002 0.000 0.898 134 Q HN 0.564 nan 8.270 nan 0.000 0.424 135 L N 0.100 121.325 121.223 0.003 0.000 2.179 135 L HA 0.050 4.390 4.340 0.000 0.000 0.208 135 L C 2.380 179.252 176.870 0.004 0.000 1.096 135 L CA 0.785 55.627 54.840 0.004 0.000 0.779 135 L CB -0.288 41.773 42.059 0.003 0.000 0.922 135 L HN 0.223 nan 8.230 nan 0.000 0.443 136 L N -0.731 120.494 121.223 0.004 0.000 2.095 136 L HA -0.166 4.174 4.340 0.000 0.000 0.204 136 L C 2.577 179.450 176.870 0.006 0.000 1.080 136 L CA 0.767 55.611 54.840 0.005 0.000 0.759 136 L CB -0.357 41.705 42.059 0.004 0.000 0.914 136 L HN 0.305 nan 8.230 nan 0.000 0.439 137 Q N 0.093 119.896 119.800 0.005 0.000 2.181 137 Q HA -0.196 4.144 4.340 0.000 0.000 0.205 137 Q C 1.992 177.996 176.000 0.008 0.000 0.980 137 Q CA 1.224 57.031 55.803 0.006 0.000 0.862 137 Q CB 0.113 28.854 28.738 0.005 0.000 0.905 137 Q HN 0.388 nan 8.270 nan 0.000 0.429 138 K N -0.030 120.374 120.400 0.007 0.000 2.186 138 K HA 0.024 4.344 4.320 0.000 0.000 0.202 138 K C 1.382 177.988 176.600 0.009 0.000 1.052 138 K CA 0.581 56.872 56.287 0.007 0.000 0.965 138 K CB -0.082 32.421 32.500 0.006 0.000 0.746 138 K HN 0.130 nan 8.250 nan 0.000 0.457 139 N N 1.128 119.833 118.700 0.009 0.000 2.216 139 N HA -0.107 4.633 4.740 0.000 0.000 0.183 139 N C 1.595 177.113 175.510 0.014 0.000 1.017 139 N CA 1.175 54.231 53.050 0.010 0.000 0.861 139 N CB -0.022 38.470 38.487 0.008 0.000 0.986 139 N HN 0.139 nan 8.380 nan 0.000 0.428 140 V N -1.701 118.221 119.914 0.014 0.000 3.514 140 V HA 0.340 4.460 4.120 0.000 0.000 0.301 140 V C 1.643 177.752 176.094 0.024 0.000 1.346 140 V CA 0.243 62.555 62.300 0.020 0.000 1.156 140 V CB -0.132 31.700 31.823 0.016 0.000 1.029 140 V HN 0.075 nan 8.190 nan 0.000 0.428 141 R N 0.428 120.941 120.500 0.021 0.000 2.175 141 R HA 0.376 4.716 4.340 0.000 0.000 0.202 141 R C 2.034 178.348 176.300 0.024 0.000 1.018 141 R CA 1.093 57.208 56.100 0.024 0.000 1.029 141 R CB -0.063 30.247 30.300 0.017 0.000 0.959 141 R HN 0.522 nan 8.270 nan 0.000 0.480 142 A N 0.135 122.966 122.820 0.018 0.000 2.169 142 A HA -0.035 4.285 4.320 0.000 0.000 0.212 142 A C 1.747 179.342 177.584 0.018 0.000 1.153 142 A CA 0.536 52.582 52.037 0.015 0.000 0.756 142 A CB -0.046 18.960 19.000 0.010 0.000 0.813 142 A HN 0.386 nan 8.150 nan 0.000 0.471 143 Q N -0.855 118.961 119.800 0.026 0.000 2.339 143 Q HA 0.187 4.527 4.340 0.000 0.000 0.205 143 Q C 1.733 177.767 176.000 0.057 0.000 0.925 143 Q CA 0.170 55.994 55.803 0.034 0.000 0.898 143 Q CB 0.032 28.790 28.738 0.033 0.000 1.013 143 Q HN 0.672 nan 8.270 nan 0.000 0.504 144 L N -0.328 120.936 121.223 0.067 0.000 2.027 144 L HA -0.162 4.178 4.340 0.000 0.000 0.206 144 L C 2.285 179.198 176.870 0.072 0.000 1.074 144 L CA 0.768 55.676 54.840 0.114 0.000 0.745 144 L CB -0.274 41.850 42.059 0.108 0.000 0.898 144 L HN 0.090 nan 8.230 nan 0.000 0.433 145 V N 0.004 119.938 119.914 0.032 0.000 2.343 145 V HA -0.327 3.793 4.120 0.000 0.000 0.247 145 V C 2.216 178.295 176.094 -0.025 0.000 1.051 145 V CA 2.166 64.465 62.300 -0.002 0.000 1.036 145 V CB -0.379 31.445 31.823 0.001 0.000 0.654 145 V HN 0.517 nan 8.190 nan 0.000 0.451 146 D N -0.654 119.742 120.400 -0.008 0.000 2.104 146 D HA -0.205 4.435 4.640 0.000 0.000 0.194 146 D C 2.146 178.427 176.300 -0.031 0.000 0.994 146 D CA 1.575 55.567 54.000 -0.014 0.000 0.830 146 D CB -0.122 40.680 40.800 0.003 0.000 0.959 146 D HN 0.167 nan 8.370 nan 0.000 0.452 147 M N 0.177 119.770 119.600 -0.012 0.000 2.159 147 M HA -0.095 4.385 4.480 0.000 0.000 0.263 147 M C 2.199 178.357 176.300 -0.238 0.000 1.063 147 M CA 1.142 56.428 55.300 -0.023 0.000 1.110 147 M CB -0.820 31.875 32.600 0.159 0.000 1.374 147 M HN 0.091 nan 8.290 nan 0.000 0.411 148 K N 0.072 120.265 120.400 -0.345 0.000 2.032 148 K HA -0.173 4.147 4.320 0.000 0.000 0.209 148 K C 2.114 178.532 176.600 -0.304 0.000 1.048 148 K CA 1.514 57.477 56.287 -0.540 0.000 0.927 148 K CB 0.039 32.335 32.500 -0.339 0.000 0.712 148 K HN 0.166 nan 8.250 nan 0.000 0.441 149 R N 0.222 120.619 120.500 -0.171 0.000 2.091 149 R HA -0.153 4.187 4.340 0.000 0.000 0.238 149 R C 2.341 178.580 176.300 -0.100 0.000 1.136 149 R CA 1.444 57.478 56.100 -0.110 0.000 0.959 149 R CB -0.416 29.843 30.300 -0.069 0.000 0.856 149 R HN 0.168 nan 8.270 nan 0.000 0.437 150 L N 1.196 122.361 121.223 -0.097 0.000 2.083 150 L HA -0.173 4.167 4.340 0.000 0.000 0.209 150 L C 2.102 178.930 176.870 -0.071 0.000 1.083 150 L CA 1.856 56.657 54.840 -0.064 0.000 0.752 150 L CB -0.473 41.563 42.059 -0.038 0.000 0.899 150 L HN 0.092 nan 8.230 nan 0.000 0.433 151 E N -0.939 119.186 120.200 -0.126 0.000 2.038 151 E HA -0.196 4.154 4.350 0.000 0.000 0.195 151 E C 2.098 178.651 176.600 -0.078 0.000 1.000 151 E CA 2.018 58.354 56.400 -0.107 0.000 0.803 151 E CB -0.333 29.234 29.700 -0.223 0.000 0.750 151 E HN 0.313 nan 8.360 nan 0.000 0.448 152 V N 0.867 120.721 119.914 -0.101 0.000 2.295 152 V HA -0.244 3.876 4.120 0.000 0.000 0.246 152 V C 2.097 178.165 176.094 -0.044 0.000 1.049 152 V CA 2.122 64.382 62.300 -0.067 0.000 1.024 152 V CB -0.739 31.040 31.823 -0.073 0.000 0.648 152 V HN 0.372 nan 8.190 nan 0.000 0.447 153 D N 0.180 120.553 120.400 -0.044 0.000 2.103 153 D HA -0.199 4.441 4.640 0.000 0.000 0.190 153 D C 1.980 178.267 176.300 -0.022 0.000 0.997 153 D CA 1.839 55.822 54.000 -0.030 0.000 0.833 153 D CB -0.249 40.533 40.800 -0.029 0.000 0.961 153 D HN 0.403 nan 8.370 nan 0.000 0.447 154 I N 0.125 120.682 120.570 -0.021 0.000 2.208 154 I HA -0.273 3.897 4.170 0.000 0.000 0.245 154 I C 2.065 178.177 176.117 -0.008 0.000 1.097 154 I CA 1.496 62.790 61.300 -0.011 0.000 1.363 154 I CB -0.300 37.696 38.000 -0.006 0.000 1.051 154 I HN 0.120 nan 8.210 nan 0.000 0.413 155 D N 1.149 121.543 120.400 -0.011 0.000 2.092 155 D HA -0.201 4.439 4.640 0.000 0.000 0.193 155 D C 2.123 178.418 176.300 -0.007 0.000 0.994 155 D CA 1.672 55.668 54.000 -0.007 0.000 0.828 155 D CB -0.088 40.707 40.800 -0.009 0.000 0.963 155 D HN 0.292 nan 8.370 nan 0.000 0.450 156 I N 0.022 120.585 120.570 -0.011 0.000 2.163 156 I HA -0.254 3.916 4.170 0.000 0.000 0.243 156 I C 2.358 178.470 176.117 -0.007 0.000 1.085 156 I CA 0.947 62.241 61.300 -0.010 0.000 1.347 156 I CB -0.269 37.723 38.000 -0.013 0.000 1.044 156 I HN 0.007 nan 8.210 nan 0.000 0.408 157 K N 0.874 121.269 120.400 -0.008 0.000 2.026 157 K HA -0.076 4.244 4.320 0.000 0.000 0.208 157 K C 2.070 178.668 176.600 -0.004 0.000 1.048 157 K CA 1.513 57.797 56.287 -0.006 0.000 0.929 157 K CB -0.586 31.910 32.500 -0.006 0.000 0.713 157 K HN 0.343 nan 8.250 nan 0.000 0.439 158 I N 0.644 121.212 120.570 -0.003 0.000 2.127 158 I HA -0.299 3.871 4.170 0.000 0.000 0.241 158 I C 2.736 178.852 176.117 -0.001 0.000 1.075 158 I CA 1.229 62.528 61.300 -0.001 0.000 1.334 158 I CB -0.263 37.738 38.000 0.001 0.000 1.040 158 I HN 0.182 nan 8.210 nan 0.000 0.405 159 R N 0.891 121.390 120.500 -0.001 0.000 2.139 159 R HA -0.186 4.154 4.340 0.000 0.000 0.243 159 R C 2.151 178.451 176.300 -0.001 0.000 1.145 159 R CA 1.818 57.917 56.100 -0.001 0.000 0.976 159 R CB -0.149 30.150 30.300 -0.002 0.000 0.866 159 R HN 0.490 nan 8.270 nan 0.000 0.449 160 S N -1.775 113.923 115.700 -0.002 0.000 2.650 160 S HA -0.006 4.464 4.470 0.000 0.000 0.219 160 S C 1.506 176.105 174.600 -0.002 0.000 0.960 160 S CA 0.080 58.279 58.200 -0.002 0.000 0.925 160 S CB -0.018 63.180 63.200 -0.003 0.000 0.775 160 S HN 0.356 nan 8.310 nan 0.000 0.525 161 C N 1.018 120.318 119.300 -0.001 0.000 2.673 161 C HA 0.350 4.810 4.460 0.000 0.000 0.264 161 C C 2.640 177.630 174.990 -0.000 0.000 1.304 161 C CA -0.293 58.724 59.018 -0.000 0.000 1.727 161 C CB -1.221 26.519 27.740 -0.000 0.000 1.932 161 C HN 0.701 nan 8.230 nan 0.000 0.563 162 R N 1.475 121.975 120.500 -0.000 0.000 2.096 162 R HA -0.097 4.243 4.340 0.000 0.000 0.235 162 R C 2.000 178.300 176.300 -0.000 0.000 1.127 162 R CA 1.761 57.861 56.100 0.000 0.000 0.968 162 R CB -0.470 29.830 30.300 0.000 0.000 0.861 162 R HN 0.533 nan 8.270 nan 0.000 0.440 163 G N -1.406 107.393 108.800 -0.000 0.000 3.124 163 G HA2 -0.059 3.901 3.960 0.000 0.000 0.212 163 G HA3 -0.059 3.901 3.960 0.000 0.000 0.212 163 G C 0.812 175.711 174.900 -0.000 0.000 1.181 163 G CA 0.317 45.416 45.100 -0.000 0.000 0.803 163 G HN 0.337 nan 8.290 nan 0.000 0.529 164 S N -1.898 113.802 115.700 -0.000 0.000 3.084 164 S HA 0.161 4.631 4.470 0.000 0.000 0.262 164 S C 0.782 175.382 174.600 0.000 0.000 1.081 164 S CA 0.027 58.227 58.200 -0.000 0.000 0.855 164 S CB 0.268 63.468 63.200 -0.000 0.000 0.857 164 S HN 0.279 nan 8.310 nan 0.000 0.449 165 C N 2.327 121.627 119.300 0.000 0.000 2.401 165 C HA 0.582 5.042 4.460 0.000 0.000 0.356 165 C C 2.269 177.259 174.990 0.001 0.000 1.192 165 C CA -0.052 58.966 59.018 0.000 0.000 2.028 165 C CB 1.219 28.959 27.740 0.001 0.000 2.344 165 C HN 0.684 nan 8.230 nan 0.000 0.525 166 S N 0.829 116.530 115.700 0.001 0.000 2.392 166 S HA -0.183 4.287 4.470 0.000 0.000 0.232 166 S C 0.538 175.138 174.600 0.001 0.000 1.041 166 S CA 1.346 59.546 58.200 0.001 0.000 1.026 166 S CB -0.332 62.868 63.200 0.001 0.000 0.845 166 S HN 0.920 nan 8.310 nan 0.000 0.465 167 R N -0.514 119.986 120.500 0.001 0.000 2.747 167 R HA 0.748 5.088 4.340 0.000 0.000 0.272 167 R C -2.029 174.272 176.300 0.001 0.000 1.032 167 R CA -0.728 55.373 56.100 0.001 0.000 0.896 167 R CB 0.948 31.249 30.300 0.002 0.000 1.253 167 R HN 0.157 nan 8.270 nan 0.000 0.461 168 A N 1.672 124.493 122.820 0.002 0.000 2.330 168 A HA 0.461 4.781 4.320 0.000 0.000 0.313 168 A C -0.648 176.937 177.584 0.003 0.000 1.124 168 A CA -0.860 51.178 52.037 0.002 0.000 0.774 168 A CB 1.234 20.235 19.000 0.001 0.000 1.198 168 A HN 0.764 nan 8.150 nan 0.000 0.465 169 L N 2.821 124.046 121.223 0.003 0.000 2.628 169 L HA 0.289 4.629 4.340 0.000 0.000 0.274 169 L C 0.857 177.730 176.870 0.005 0.000 1.209 169 L CA 0.006 54.848 54.840 0.004 0.000 0.930 169 L CB 0.503 42.565 42.059 0.005 0.000 1.183 169 L HN 0.830 nan 8.230 nan 0.000 0.492 170 A N 7.604 130.427 122.820 0.005 0.000 2.444 170 A HA 0.447 4.767 4.320 0.000 0.000 0.273 170 A C 0.025 177.613 177.584 0.007 0.000 1.136 170 A CA -0.220 51.821 52.037 0.005 0.000 0.799 170 A CB -0.042 18.961 19.000 0.005 0.000 1.081 170 A HN 0.871 nan 8.150 nan 0.000 0.509 171 R N 1.818 122.323 120.500 0.008 0.000 2.764 171 R HA 0.717 5.057 4.340 0.000 0.000 0.270 171 R C -1.461 174.846 176.300 0.012 0.000 1.014 171 R CA -0.849 55.258 56.100 0.011 0.000 0.904 171 R CB 1.441 31.748 30.300 0.012 0.000 1.236 171 R HN 0.677 nan 8.270 nan 0.000 0.466 172 E N 0.854 121.064 120.200 0.016 0.000 2.314 172 E HA 0.444 4.794 4.350 0.000 0.000 0.272 172 E C -1.192 175.424 176.600 0.027 0.000 0.884 172 E CA -1.241 55.169 56.400 0.018 0.000 0.753 172 E CB 2.551 32.261 29.700 0.016 0.000 1.213 172 E HN 0.236 nan 8.360 nan 0.000 0.432 173 V N 1.912 121.842 119.914 0.027 0.000 2.383 173 V HA 0.122 4.242 4.120 0.000 0.000 0.275 173 V C -0.488 175.640 176.094 0.056 0.000 1.036 173 V CA -0.491 61.833 62.300 0.041 0.000 0.889 173 V CB 1.232 33.067 31.823 0.020 0.000 0.985 173 V HN 0.732 nan 8.190 nan 0.000 0.459 174 D N 4.857 125.310 120.400 0.089 0.000 2.453 174 D HA 0.171 4.811 4.640 0.000 0.000 0.223 174 D C 0.802 177.199 176.300 0.160 0.000 1.183 174 D CA -0.284 53.775 54.000 0.098 0.000 0.933 174 D CB 0.918 41.766 40.800 0.079 0.000 1.038 174 D HN 0.211 nan 8.370 nan 0.000 0.513 175 L N 3.458 124.745 121.223 0.107 0.000 2.072 175 L HA -0.099 4.241 4.340 0.000 0.000 0.205 175 L C 2.179 179.125 176.870 0.127 0.000 1.079 175 L CA 1.191 56.098 54.840 0.112 0.000 0.752 175 L CB -1.082 41.008 42.059 0.051 0.000 0.906 175 L HN 0.391 nan 8.230 nan 0.000 0.436 176 K N 0.962 121.409 120.400 0.079 0.000 2.015 176 K HA -0.282 4.038 4.320 0.000 0.000 0.216 176 K C 1.862 178.493 176.600 0.052 0.000 1.052 176 K CA 2.296 58.615 56.287 0.054 0.000 0.937 176 K CB -0.685 31.834 32.500 0.032 0.000 0.719 176 K HN 0.224 nan 8.250 nan 0.000 0.446 177 D N -1.206 119.215 120.400 0.036 0.000 2.133 177 D HA -0.202 4.438 4.640 0.000 0.000 0.195 177 D C 1.752 178.013 176.300 -0.066 0.000 0.997 177 D CA 1.479 55.456 54.000 -0.038 0.000 0.840 177 D CB -0.277 40.464 40.800 -0.098 0.000 0.947 177 D HN 0.415 nan 8.370 nan 0.000 0.452 178 Y N 0.959 121.259 120.300 -0.000 0.000 2.181 178 Y HA -0.062 4.488 4.550 -0.000 0.000 0.288 178 Y C 2.506 178.406 175.900 -0.000 0.000 1.146 178 Y CA 1.512 59.612 58.100 -0.000 0.000 1.164 178 Y CB -0.177 38.283 38.460 -0.000 0.000 0.982 178 Y HN 0.104 nan 8.280 nan 0.000 0.515 179 E N -0.237 120.055 120.200 0.154 0.000 2.072 179 E HA -0.198 4.152 4.350 0.000 0.000 0.191 179 E C 1.564 178.195 176.600 0.051 0.000 0.985 179 E CA 1.341 57.793 56.400 0.087 0.000 0.801 179 E CB -0.154 29.585 29.700 0.064 0.000 0.750 179 E HN 0.479 nan 8.360 nan 0.000 0.452 180 D N 0.784 121.203 120.400 0.033 0.000 2.144 180 D HA -0.136 4.504 4.640 0.000 0.000 0.199 180 D C 1.800 178.103 176.300 0.005 0.000 0.984 180 D CA 0.993 55.001 54.000 0.013 0.000 0.834 180 D CB -0.164 40.636 40.800 0.001 0.000 0.955 180 D HN 0.198 nan 8.370 nan 0.000 0.465 181 Q N -0.122 119.677 119.800 -0.002 0.000 2.369 181 Q HA -0.029 4.311 4.340 0.000 0.000 0.206 181 Q C 1.955 177.964 176.000 0.015 0.000 0.963 181 Q CA 0.537 56.334 55.803 -0.009 0.000 0.894 181 Q CB 0.103 28.813 28.738 -0.047 0.000 0.965 181 Q HN 0.396 nan 8.270 nan 0.000 0.475 182 Q N 0.176 119.998 119.800 0.037 0.000 2.187 182 Q HA -0.063 4.277 4.340 0.000 0.000 0.199 182 Q C 1.694 177.709 176.000 0.025 0.000 0.957 182 Q CA 0.737 56.564 55.803 0.040 0.000 0.857 182 Q CB 0.269 29.040 28.738 0.055 0.000 0.929 182 Q HN 0.205 nan 8.270 nan 0.000 0.453 183 K N 0.548 120.960 120.400 0.020 0.000 2.025 183 K HA -0.148 4.172 4.320 0.000 0.000 0.207 183 K C 1.672 178.277 176.600 0.009 0.000 1.049 183 K CA 1.141 57.437 56.287 0.013 0.000 0.933 183 K CB 0.066 32.573 32.500 0.012 0.000 0.714 183 K HN 0.159 nan 8.250 nan 0.000 0.438 184 Q N 0.382 120.185 119.800 0.006 0.000 2.415 184 Q HA 0.075 4.415 4.340 0.000 0.000 0.206 184 Q C 1.452 177.454 176.000 0.003 0.000 0.946 184 Q CA 0.108 55.912 55.803 0.002 0.000 0.951 184 Q CB 0.418 29.155 28.738 -0.002 0.000 1.026 184 Q HN 0.173 nan 8.270 nan 0.000 0.510 185 L N -0.127 121.100 121.223 0.007 0.000 2.470 185 L HA 0.057 4.398 4.340 0.000 0.000 0.219 185 L C 1.486 178.361 176.870 0.008 0.000 1.071 185 L CA 0.854 55.699 54.840 0.008 0.000 0.850 185 L CB 0.215 42.281 42.059 0.012 0.000 1.040 185 L HN 0.195 nan 8.230 nan 0.000 0.475 186 E N 0.233 120.439 120.200 0.009 0.000 2.072 186 E HA -0.217 4.133 4.350 0.000 0.000 0.191 186 E C 1.896 178.500 176.600 0.006 0.000 0.985 186 E CA 1.133 57.538 56.400 0.008 0.000 0.801 186 E CB 0.045 29.750 29.700 0.009 0.000 0.750 186 E HN 0.620 nan 8.360 nan 0.000 0.452 187 Q N 0.065 119.868 119.800 0.005 0.000 2.245 187 Q HA -0.005 4.335 4.340 0.000 0.000 0.201 187 Q C 1.474 177.475 176.000 0.003 0.000 0.955 187 Q CA 0.576 56.381 55.803 0.003 0.000 0.870 187 Q CB 0.458 29.197 28.738 0.003 0.000 0.945 187 Q HN 0.053 nan 8.270 nan 0.000 0.461 188 V N 1.089 121.004 119.914 0.003 0.000 3.252 188 V HA 0.185 4.305 4.120 0.000 0.000 0.350 188 V C 0.471 176.566 176.094 0.002 0.000 1.329 188 V CA 0.423 62.724 62.300 0.002 0.000 1.258 188 V CB -0.648 31.175 31.823 0.001 0.000 1.208 188 V HN 0.168 nan 8.190 nan 0.000 0.462 189 I N 0.000 120.572 120.570 0.003 0.000 2.984 189 I HA 0.000 4.170 4.170 0.000 0.000 0.288 189 I CA 0.000 61.302 61.300 0.003 0.000 1.566 189 I CB 0.000 38.003 38.000 0.004 0.000 1.214 189 I HN 0.000 nan 8.210 nan 0.000 0.494