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 3e1i_1_A DATA FIRST_RESID 134 DATA SEQUENCE QLLQKNVRAQ LVDMKRLEVD IDIKIRSCRG SCSRALAREV DLKDYEDQQK DATA SEQUENCE QLEQVIA 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 134 Q HA 0.000 nan 4.340 nan 0.000 0.214 134 Q C 0.000 176.001 176.000 0.001 0.000 1.003 134 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 134 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 135 L N 3.467 124.691 121.223 0.001 0.000 2.600 135 L HA 0.111 4.451 4.340 0.000 0.000 0.278 135 L C -0.011 176.860 176.870 0.001 0.000 1.139 135 L CA 0.909 55.750 54.840 0.001 0.000 0.933 135 L CB -0.111 41.948 42.059 0.001 0.000 1.266 135 L HN 0.311 nan 8.230 nan 0.000 0.471 136 L N 3.721 124.945 121.223 0.002 0.000 2.968 136 L HA 0.185 4.525 4.340 0.000 0.000 0.235 136 L C 0.608 177.479 176.870 0.003 0.000 1.323 136 L CA -0.024 54.817 54.840 0.002 0.000 1.159 136 L CB -0.579 41.481 42.059 0.002 0.000 1.523 136 L HN 0.622 nan 8.230 nan 0.000 0.468 137 Q N 1.171 120.973 119.800 0.003 0.000 2.815 137 Q HA 0.045 4.385 4.340 0.000 0.000 0.235 137 Q C 0.435 176.438 176.000 0.004 0.000 1.354 137 Q CA 0.114 55.920 55.803 0.004 0.000 0.953 137 Q CB 0.190 28.930 28.738 0.003 0.000 1.613 137 Q HN 0.351 nan 8.270 nan 0.000 0.572 138 K N 0.636 121.039 120.400 0.005 0.000 2.446 138 K HA 0.006 4.326 4.320 0.000 0.000 0.203 138 K C 0.535 177.139 176.600 0.007 0.000 1.027 138 K CA 0.008 56.299 56.287 0.005 0.000 1.166 138 K CB -0.066 32.436 32.500 0.005 0.000 0.869 138 K HN 0.509 nan 8.250 nan 0.000 0.504 139 N N -0.373 118.331 118.700 0.008 0.000 2.535 139 N HA -0.066 4.674 4.740 0.000 0.000 0.203 139 N C 0.739 176.256 175.510 0.012 0.000 1.301 139 N CA -0.089 52.967 53.050 0.009 0.000 0.859 139 N CB 0.147 38.639 38.487 0.008 0.000 1.055 139 N HN -0.127 nan 8.380 nan 0.000 0.457 140 V N 0.853 120.774 119.914 0.012 0.000 2.970 140 V HA -0.177 3.943 4.120 0.000 0.000 0.260 140 V C 2.591 178.698 176.094 0.023 0.000 1.100 140 V CA 1.422 63.732 62.300 0.016 0.000 1.122 140 V CB -0.748 31.081 31.823 0.011 0.000 0.721 140 V HN 0.602 nan 8.190 nan 0.000 0.483 141 R N 1.450 121.962 120.500 0.020 0.000 2.235 141 R HA 0.080 4.420 4.340 0.000 0.000 0.213 141 R C 1.994 178.310 176.300 0.026 0.000 1.059 141 R CA 1.332 57.447 56.100 0.025 0.000 0.997 141 R CB -0.450 29.862 30.300 0.019 0.000 0.884 141 R HN 0.373 nan 8.270 nan 0.000 0.462 142 A N 0.911 123.744 122.820 0.021 0.000 1.975 142 A HA -0.063 4.257 4.320 0.000 0.000 0.215 142 A C 2.079 179.677 177.584 0.024 0.000 1.170 142 A CA 0.754 52.803 52.037 0.019 0.000 0.656 142 A CB -0.246 18.762 19.000 0.013 0.000 0.821 142 A HN 0.449 nan 8.150 nan 0.000 0.449 143 Q N -1.030 118.787 119.800 0.029 0.000 2.245 143 Q HA -0.041 4.299 4.340 0.000 0.000 0.201 143 Q C 1.801 177.838 176.000 0.061 0.000 0.955 143 Q CA 0.793 56.618 55.803 0.037 0.000 0.870 143 Q CB -0.064 28.693 28.738 0.032 0.000 0.945 143 Q HN 0.491 nan 8.270 nan 0.000 0.461 144 L N -0.204 121.061 121.223 0.070 0.000 2.093 144 L HA -0.127 4.213 4.340 0.000 0.000 0.208 144 L C 2.058 178.994 176.870 0.109 0.000 1.085 144 L CA 1.221 56.133 54.840 0.121 0.000 0.755 144 L CB -0.384 41.736 42.059 0.101 0.000 0.904 144 L HN 0.041 nan 8.230 nan 0.000 0.435 145 V N -0.658 119.288 119.914 0.053 0.000 2.427 145 V HA -0.242 3.878 4.120 0.000 0.000 0.248 145 V C 2.139 178.230 176.094 -0.006 0.000 1.051 145 V CA 1.763 64.073 62.300 0.016 0.000 1.048 145 V CB -0.595 31.234 31.823 0.011 0.000 0.666 145 V HN 0.430 nan 8.190 nan 0.000 0.456 146 D N -0.537 119.869 120.400 0.010 0.000 2.178 146 D HA -0.114 4.526 4.640 0.000 0.000 0.202 146 D C 2.164 178.461 176.300 -0.005 0.000 0.974 146 D CA 1.065 55.065 54.000 0.001 0.000 0.841 146 D CB -0.032 40.775 40.800 0.013 0.000 0.953 146 D HN 0.257 nan 8.370 nan 0.000 0.478 147 M N 0.485 120.101 119.600 0.027 0.000 2.200 147 M HA -0.071 4.409 4.480 0.000 0.000 0.265 147 M C 2.070 178.268 176.300 -0.170 0.000 1.066 147 M CA 0.889 56.216 55.300 0.045 0.000 1.127 147 M CB -0.643 32.108 32.600 0.252 0.000 1.379 147 M HN -0.060 nan 8.290 nan 0.000 0.420 148 K N 0.113 120.333 120.400 -0.300 0.000 2.002 148 K HA -0.151 4.169 4.320 0.000 0.000 0.209 148 K C 2.166 178.595 176.600 -0.286 0.000 1.048 148 K CA 1.329 57.301 56.287 -0.524 0.000 0.930 148 K CB 0.030 32.326 32.500 -0.341 0.000 0.714 148 K HN 0.187 nan 8.250 nan 0.000 0.438 149 R N 0.339 120.746 120.500 -0.155 0.000 2.096 149 R HA -0.182 4.158 4.340 0.000 0.000 0.240 149 R C 2.418 178.665 176.300 -0.088 0.000 1.139 149 R CA 1.585 57.626 56.100 -0.098 0.000 0.952 149 R CB -0.486 29.779 30.300 -0.059 0.000 0.854 149 R HN 0.192 nan 8.270 nan 0.000 0.436 150 L N 1.270 122.447 121.223 -0.077 0.000 2.056 150 L HA -0.154 4.186 4.340 0.000 0.000 0.207 150 L C 2.132 178.970 176.870 -0.054 0.000 1.078 150 L CA 1.851 56.662 54.840 -0.048 0.000 0.749 150 L CB -0.490 41.556 42.059 -0.020 0.000 0.901 150 L HN 0.066 nan 8.230 nan 0.000 0.433 151 E N -0.892 119.251 120.200 -0.095 0.000 2.038 151 E HA -0.198 4.152 4.350 0.000 0.000 0.195 151 E C 2.087 178.642 176.600 -0.075 0.000 1.000 151 E CA 2.002 58.351 56.400 -0.084 0.000 0.803 151 E CB -0.298 29.295 29.700 -0.179 0.000 0.750 151 E HN 0.335 nan 8.360 nan 0.000 0.448 152 V N 0.782 120.634 119.914 -0.104 0.000 2.295 152 V HA -0.245 3.875 4.120 0.000 0.000 0.246 152 V C 2.092 178.158 176.094 -0.046 0.000 1.049 152 V CA 2.170 64.427 62.300 -0.072 0.000 1.024 152 V CB -0.704 31.070 31.823 -0.081 0.000 0.648 152 V HN 0.364 nan 8.190 nan 0.000 0.447 153 D N -0.076 120.297 120.400 -0.045 0.000 2.123 153 D HA -0.161 4.479 4.640 0.000 0.000 0.196 153 D C 1.942 178.230 176.300 -0.020 0.000 0.992 153 D CA 1.435 55.418 54.000 -0.029 0.000 0.833 153 D CB -0.136 40.647 40.800 -0.027 0.000 0.954 153 D HN 0.448 nan 8.370 nan 0.000 0.455 154 I N -0.091 120.468 120.570 -0.019 0.000 2.353 154 I HA -0.161 4.009 4.170 0.000 0.000 0.248 154 I C 1.936 178.048 176.117 -0.008 0.000 1.119 154 I CA 0.889 62.183 61.300 -0.010 0.000 1.417 154 I CB -0.197 37.801 38.000 -0.004 0.000 1.078 154 I HN 0.030 nan 8.210 nan 0.000 0.421 155 D N 1.204 121.597 120.400 -0.012 0.000 2.104 155 D HA -0.195 4.445 4.640 0.000 0.000 0.194 155 D C 2.111 178.406 176.300 -0.008 0.000 0.994 155 D CA 1.462 55.457 54.000 -0.008 0.000 0.830 155 D CB 0.102 40.895 40.800 -0.012 0.000 0.959 155 D HN 0.082 nan 8.370 nan 0.000 0.452 156 I N 0.527 121.090 120.570 -0.012 0.000 2.179 156 I HA -0.196 3.974 4.170 0.000 0.000 0.242 156 I C 2.297 178.409 176.117 -0.007 0.000 1.088 156 I CA 1.254 62.548 61.300 -0.010 0.000 1.357 156 I CB -1.039 36.953 38.000 -0.013 0.000 1.051 156 I HN 0.075 nan 8.210 nan 0.000 0.409 157 K N 0.568 120.964 120.400 -0.007 0.000 2.057 157 K HA -0.102 4.218 4.320 0.000 0.000 0.207 157 K C 2.180 178.778 176.600 -0.003 0.000 1.049 157 K CA 1.167 57.451 56.287 -0.005 0.000 0.931 157 K CB -0.200 32.297 32.500 -0.005 0.000 0.714 157 K HN 0.151 nan 8.250 nan 0.000 0.440 158 I N 0.659 121.228 120.570 -0.002 0.000 2.226 158 I HA -0.268 3.902 4.170 0.000 0.000 0.245 158 I C 2.493 178.610 176.117 -0.000 0.000 1.100 158 I CA 1.160 62.460 61.300 -0.000 0.000 1.374 158 I CB -0.089 37.912 38.000 0.002 0.000 1.057 158 I HN 0.085 nan 8.210 nan 0.000 0.413 159 R N 0.485 120.984 120.500 -0.001 0.000 2.105 159 R HA -0.187 4.153 4.340 0.000 0.000 0.239 159 R C 2.377 178.676 176.300 -0.002 0.000 1.135 159 R CA 1.748 57.847 56.100 -0.001 0.000 0.967 159 R CB -0.238 30.060 30.300 -0.002 0.000 0.861 159 R HN 0.486 nan 8.270 nan 0.000 0.442 160 S N -1.146 114.552 115.700 -0.002 0.000 2.547 160 S HA -0.097 4.373 4.470 0.000 0.000 0.235 160 S C 1.797 176.396 174.600 -0.002 0.000 0.980 160 S CA 0.860 59.058 58.200 -0.002 0.000 0.941 160 S CB -0.396 62.802 63.200 -0.003 0.000 0.763 160 S HN 0.438 nan 8.310 nan 0.000 0.532 161 C N 1.136 120.435 119.300 -0.001 0.000 2.514 161 C HA 0.301 4.761 4.460 0.000 0.000 0.271 161 C C 2.694 177.684 174.990 -0.000 0.000 1.399 161 C CA 0.164 59.181 59.018 -0.000 0.000 1.765 161 C CB -1.366 26.374 27.740 0.000 0.000 1.893 161 C HN 0.733 nan 8.230 nan 0.000 0.531 162 R N 1.359 121.859 120.500 -0.000 0.000 2.159 162 R HA -0.111 4.229 4.340 0.000 0.000 0.237 162 R C 1.899 178.199 176.300 -0.000 0.000 1.131 162 R CA 1.796 57.896 56.100 0.000 0.000 0.982 162 R CB -0.393 29.907 30.300 0.000 0.000 0.868 162 R HN 0.541 nan 8.270 nan 0.000 0.453 163 G N -1.735 107.065 108.800 -0.000 0.000 3.042 163 G HA2 0.018 3.978 3.960 0.000 0.000 0.212 163 G HA3 0.018 3.978 3.960 0.000 0.000 0.212 163 G C 0.694 175.593 174.900 -0.000 0.000 1.166 163 G CA -0.009 45.091 45.100 -0.000 0.000 0.767 163 G HN 0.270 nan 8.290 nan 0.000 0.546 164 S N -1.187 114.512 115.700 -0.000 0.000 2.665 164 S HA 0.173 4.643 4.470 0.000 0.000 0.240 164 S C 0.617 175.217 174.600 0.000 0.000 1.081 164 S CA -0.034 58.166 58.200 -0.000 0.000 0.887 164 S CB 0.525 63.725 63.200 -0.000 0.000 0.805 164 S HN 0.341 nan 8.310 nan 0.000 0.486 165 C N 1.081 120.381 119.300 0.000 0.000 2.562 165 C HA 0.571 5.031 4.460 0.000 0.000 0.332 165 C C 2.078 177.069 174.990 0.001 0.000 1.201 165 C CA -0.650 58.368 59.018 0.000 0.000 1.803 165 C CB 1.310 29.051 27.740 0.001 0.000 2.328 165 C HN 0.384 nan 8.230 nan 0.000 0.500 166 S N 0.308 116.009 115.700 0.001 0.000 2.365 166 S HA -0.127 4.343 4.470 0.000 0.000 0.225 166 S C 0.739 175.340 174.600 0.001 0.000 1.039 166 S CA 1.526 59.726 58.200 0.001 0.000 1.033 166 S CB -0.114 63.087 63.200 0.001 0.000 0.887 166 S HN 0.696 nan 8.310 nan 0.000 0.447 167 R N -0.358 120.143 120.500 0.001 0.000 2.750 167 R HA 0.673 5.013 4.340 0.000 0.000 0.281 167 R C -1.287 175.013 176.300 0.002 0.000 0.972 167 R CA -0.461 55.640 56.100 0.001 0.000 0.912 167 R CB 1.946 32.247 30.300 0.002 0.000 1.187 167 R HN 0.201 nan 8.270 nan 0.000 0.464 168 A N 2.700 125.521 122.820 0.002 0.000 2.287 168 A HA 0.367 4.687 4.320 0.000 0.000 0.317 168 A C -0.808 176.778 177.584 0.003 0.000 1.220 168 A CA -0.652 51.386 52.037 0.002 0.000 0.835 168 A CB 0.803 19.803 19.000 0.001 0.000 1.180 168 A HN 0.621 nan 8.150 nan 0.000 0.500 169 L N 3.183 124.408 121.223 0.003 0.000 2.500 169 L HA 0.435 4.775 4.340 0.000 0.000 0.272 169 L C 0.761 177.634 176.870 0.004 0.000 1.149 169 L CA 0.464 55.306 54.840 0.004 0.000 0.897 169 L CB 0.517 42.579 42.059 0.005 0.000 1.178 169 L HN 0.755 nan 8.230 nan 0.000 0.473 170 A N 7.215 130.038 122.820 0.005 0.000 2.395 170 A HA 0.573 4.893 4.320 0.000 0.000 0.286 170 A C 0.147 177.736 177.584 0.007 0.000 1.193 170 A CA -0.264 51.776 52.037 0.005 0.000 0.852 170 A CB -0.239 18.764 19.000 0.005 0.000 1.118 170 A HN 0.878 nan 8.150 nan 0.000 0.524 171 R N 1.644 122.149 120.500 0.008 0.000 2.795 171 R HA 0.819 5.159 4.340 0.000 0.000 0.268 171 R C -1.059 175.248 176.300 0.012 0.000 1.041 171 R CA -0.911 55.195 56.100 0.011 0.000 0.927 171 R CB 1.280 31.587 30.300 0.012 0.000 1.235 171 R HN 0.495 nan 8.270 nan 0.000 0.463 172 E N -0.008 120.202 120.200 0.017 0.000 2.445 172 E HA 0.537 4.887 4.350 0.000 0.000 0.273 172 E C -1.407 175.210 176.600 0.028 0.000 0.961 172 E CA -1.329 55.083 56.400 0.019 0.000 0.807 172 E CB 2.995 32.707 29.700 0.020 0.000 1.362 172 E HN 0.215 nan 8.360 nan 0.000 0.453 173 V N 1.399 121.330 119.914 0.029 0.000 2.531 173 V HA 0.163 4.283 4.120 0.000 0.000 0.301 173 V C -1.071 175.061 176.094 0.063 0.000 1.034 173 V CA -0.664 61.661 62.300 0.043 0.000 0.865 173 V CB 1.730 33.559 31.823 0.009 0.000 0.995 173 V HN 0.583 nan 8.190 nan 0.000 0.424 174 D N 4.216 124.684 120.400 0.114 0.000 2.524 174 D HA 0.301 4.941 4.640 0.000 0.000 0.222 174 D C 0.991 177.411 176.300 0.200 0.000 1.142 174 D CA -0.017 54.057 54.000 0.123 0.000 0.973 174 D CB 0.838 41.697 40.800 0.098 0.000 1.025 174 D HN 0.460 nan 8.370 nan 0.000 0.519 175 L N 1.981 123.277 121.223 0.122 0.000 2.291 175 L HA -0.078 4.262 4.340 0.000 0.000 0.214 175 L C 2.218 179.162 176.870 0.123 0.000 1.120 175 L CA 0.789 55.696 54.840 0.112 0.000 0.799 175 L CB 0.017 42.096 42.059 0.034 0.000 0.925 175 L HN 0.168 nan 8.230 nan 0.000 0.446 176 K N -0.134 120.319 120.400 0.090 0.000 2.057 176 K HA -0.194 4.126 4.320 0.000 0.000 0.206 176 K C 1.737 178.374 176.600 0.062 0.000 1.050 176 K CA 1.592 57.916 56.287 0.062 0.000 0.935 176 K CB -0.157 32.367 32.500 0.039 0.000 0.715 176 K HN 0.123 nan 8.250 nan 0.000 0.439 177 D N 0.016 120.452 120.400 0.060 0.000 2.117 177 D HA -0.160 4.480 4.640 0.000 0.000 0.198 177 D C 1.632 177.918 176.300 -0.023 0.000 0.982 177 D CA 1.243 55.242 54.000 -0.002 0.000 0.828 177 D CB -0.011 40.760 40.800 -0.047 0.000 0.967 177 D HN 0.170 nan 8.370 nan 0.000 0.464 178 Y N 0.955 121.255 120.300 -0.000 0.000 2.224 178 Y HA -0.110 4.440 4.550 -0.000 0.000 0.289 178 Y C 2.329 178.229 175.900 -0.000 0.000 1.146 178 Y CA 1.763 59.862 58.100 -0.000 0.000 1.182 178 Y CB -0.199 38.261 38.460 -0.000 0.000 0.983 178 Y HN 0.245 nan 8.280 nan 0.000 0.524 179 E N -0.967 119.324 120.200 0.153 0.000 2.299 179 E HA -0.127 4.223 4.350 0.000 0.000 0.193 179 E C 1.095 177.724 176.600 0.048 0.000 0.998 179 E CA 1.140 57.592 56.400 0.087 0.000 0.851 179 E CB -0.173 29.566 29.700 0.066 0.000 0.795 179 E HN 0.314 nan 8.360 nan 0.000 0.492 180 D N 1.862 122.282 120.400 0.034 0.000 2.117 180 D HA -0.173 4.467 4.640 0.000 0.000 0.198 180 D C 2.036 178.338 176.300 0.004 0.000 0.982 180 D CA 1.691 55.698 54.000 0.013 0.000 0.828 180 D CB -0.104 40.698 40.800 0.002 0.000 0.967 180 D HN 0.583 nan 8.370 nan 0.000 0.464 181 Q N -0.145 119.652 119.800 -0.005 0.000 2.392 181 Q HA 0.050 4.390 4.340 0.000 0.000 0.203 181 Q C 1.776 177.780 176.000 0.007 0.000 0.917 181 Q CA 0.328 56.123 55.803 -0.013 0.000 0.939 181 Q CB 0.054 28.765 28.738 -0.046 0.000 1.063 181 Q HN 0.196 nan 8.270 nan 0.000 0.516 182 Q N 1.181 120.999 119.800 0.029 0.000 2.269 182 Q HA 0.002 4.342 4.340 0.000 0.000 0.201 182 Q C 1.859 177.875 176.000 0.027 0.000 0.946 182 Q CA 0.560 56.387 55.803 0.041 0.000 0.877 182 Q CB 0.319 29.097 28.738 0.068 0.000 0.963 182 Q HN 0.298 nan 8.270 nan 0.000 0.472 183 K N -0.066 120.347 120.400 0.022 0.000 2.097 183 K HA -0.093 4.227 4.320 0.000 0.000 0.205 183 K C 0.677 177.283 176.600 0.010 0.000 1.050 183 K CA 0.645 56.941 56.287 0.015 0.000 0.938 183 K CB 0.233 32.741 32.500 0.013 0.000 0.718 183 K HN 0.247 nan 8.250 nan 0.000 0.442 184 Q N -0.188 119.616 119.800 0.007 0.000 2.492 184 Q HA 0.026 4.366 4.340 0.000 0.000 0.184 184 Q C 0.816 176.820 176.000 0.006 0.000 1.126 184 Q CA 0.048 55.853 55.803 0.004 0.000 1.196 184 Q CB 0.317 29.055 28.738 -0.001 0.000 1.240 184 Q HN 0.048 nan 8.270 nan 0.000 0.651 185 L N -0.687 120.539 121.223 0.004 0.000 3.419 185 L HA -0.418 3.922 4.340 0.000 0.000 0.211 185 L C 1.749 178.623 176.870 0.006 0.000 4.425 185 L CA 2.510 57.353 54.840 0.005 0.000 0.584 185 L CB -1.313 40.751 42.059 0.008 0.000 3.534 185 L HN 0.716 nan 8.230 nan 0.000 0.751 186 E N -0.756 119.449 120.200 0.008 0.000 2.268 186 E HA -0.219 4.131 4.350 0.000 0.000 0.195 186 E C 1.868 178.471 176.600 0.005 0.000 0.995 186 E CA 1.458 57.862 56.400 0.007 0.000 0.836 186 E CB -0.129 29.577 29.700 0.009 0.000 0.763 186 E HN 0.704 nan 8.360 nan 0.000 0.491 187 Q N 1.008 120.811 119.800 0.005 0.000 2.033 187 Q HA -0.083 4.257 4.340 0.000 0.000 0.196 187 Q C 2.245 178.246 176.000 0.002 0.000 0.970 187 Q CA 1.536 57.341 55.803 0.003 0.000 0.828 187 Q CB -0.053 28.687 28.738 0.003 0.000 0.895 187 Q HN 0.247 nan 8.270 nan 0.000 0.440 188 V N -1.302 118.613 119.914 0.002 0.000 3.217 188 V HA 0.139 4.259 4.120 0.000 0.000 0.264 188 V C 0.704 176.799 176.094 0.001 0.000 1.135 188 V CA 0.429 62.729 62.300 0.001 0.000 1.142 188 V CB -0.315 31.508 31.823 -0.000 0.000 0.754 188 V HN 0.176 nan 8.190 nan 0.000 0.484 189 I N 2.081 122.653 120.570 0.002 0.000 2.442 189 I HA 0.823 4.993 4.170 0.000 0.000 0.279 189 I C 0.255 176.374 176.117 0.003 0.000 1.081 189 I CA -0.126 61.175 61.300 0.003 0.000 1.197 189 I CB -0.275 37.727 38.000 0.003 0.000 1.394 189 I HN 0.397 nan 8.210 nan 0.000 0.488 190 A N 0.000 122.821 122.820 0.002 0.000 2.254 190 A HA 0.000 4.320 4.320 0.000 0.000 0.244 190 A CA 0.000 52.038 52.037 0.002 0.000 0.836 190 A CB 0.000 19.001 19.000 0.002 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486