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 1ltj_1_D DATA FIRST_RESID 133 DATA SEQUENCE IQLLQKNVRA QLVDMKRLEV DIDIKIRSCR GSCSRALARE VDLKDYEDQQ DATA SEQUENCE KQLEQVIA 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 61.302 61.300 0.003 0.000 1.566 133 I CB 0.000 38.002 38.000 0.003 0.000 1.214 134 Q N 1.849 121.650 119.800 0.003 0.000 2.378 134 Q HA -0.000 4.340 4.340 0.000 0.000 0.205 134 Q C 1.828 177.830 176.000 0.003 0.000 0.954 134 Q CA 1.155 56.960 55.803 0.003 0.000 0.901 134 Q CB 0.218 28.958 28.738 0.003 0.000 0.981 134 Q HN 0.514 nan 8.270 nan 0.000 0.483 135 L N -0.094 121.131 121.223 0.003 0.000 2.463 135 L HA 0.195 4.535 4.340 0.000 0.000 0.219 135 L C 1.744 178.617 176.870 0.005 0.000 1.088 135 L CA 0.525 55.367 54.840 0.004 0.000 0.849 135 L CB -0.159 41.901 42.059 0.003 0.000 1.012 135 L HN 0.158 nan 8.230 nan 0.000 0.468 136 L N -0.965 120.261 121.223 0.005 0.000 2.185 136 L HA -0.037 4.303 4.340 0.000 0.000 0.198 136 L C 2.419 179.293 176.870 0.007 0.000 1.079 136 L CA 0.379 55.222 54.840 0.006 0.000 0.780 136 L CB -0.607 41.455 42.059 0.006 0.000 0.955 136 L HN 0.151 nan 8.230 nan 0.000 0.462 137 Q N 0.564 120.368 119.800 0.006 0.000 2.268 137 Q HA -0.255 4.085 4.340 0.000 0.000 0.213 137 Q C 1.984 177.988 176.000 0.008 0.000 0.995 137 Q CA 1.563 57.370 55.803 0.007 0.000 0.901 137 Q CB -0.054 28.688 28.738 0.006 0.000 0.921 137 Q HN 0.404 nan 8.270 nan 0.000 0.421 138 K N -0.098 120.306 120.400 0.007 0.000 2.099 138 K HA 0.031 4.351 4.320 0.000 0.000 0.203 138 K C 1.597 178.202 176.600 0.008 0.000 1.047 138 K CA 0.719 57.011 56.287 0.007 0.000 0.963 138 K CB -0.360 32.143 32.500 0.005 0.000 0.759 138 K HN 0.122 nan 8.250 nan 0.000 0.451 139 N N 1.418 120.123 118.700 0.008 0.000 2.120 139 N HA -0.124 4.616 4.740 0.000 0.000 0.188 139 N C 1.522 177.040 175.510 0.013 0.000 1.024 139 N CA 1.301 54.357 53.050 0.009 0.000 0.852 139 N CB -0.302 38.190 38.487 0.008 0.000 1.003 139 N HN 0.119 nan 8.380 nan 0.000 0.424 140 V N -1.084 118.839 119.914 0.014 0.000 3.544 140 V HA 0.241 4.361 4.120 0.000 0.000 0.304 140 V C 1.532 177.640 176.094 0.024 0.000 1.256 140 V CA 0.578 62.889 62.300 0.019 0.000 1.232 140 V CB -0.631 31.202 31.823 0.017 0.000 1.065 140 V HN 0.170 nan 8.190 nan 0.000 0.423 141 R N -0.015 120.497 120.500 0.020 0.000 2.342 141 R HA 0.456 4.796 4.340 0.000 0.000 0.204 141 R C 1.932 178.244 176.300 0.020 0.000 0.882 141 R CA 0.977 57.090 56.100 0.021 0.000 1.041 141 R CB 0.101 30.411 30.300 0.016 0.000 1.188 141 R HN 0.459 nan 8.270 nan 0.000 0.598 142 A N 0.164 122.993 122.820 0.015 0.000 2.095 142 A HA 0.019 4.339 4.320 0.000 0.000 0.212 142 A C 1.678 179.270 177.584 0.012 0.000 1.162 142 A CA 0.426 52.469 52.037 0.010 0.000 0.753 142 A CB -0.009 18.994 19.000 0.006 0.000 0.840 142 A HN 0.378 nan 8.150 nan 0.000 0.468 143 Q N -0.831 118.982 119.800 0.021 0.000 2.360 143 Q HA 0.300 4.640 4.340 0.000 0.000 0.202 143 Q C 1.216 177.245 176.000 0.048 0.000 0.915 143 Q CA 0.020 55.839 55.803 0.027 0.000 0.943 143 Q CB 0.134 28.888 28.738 0.027 0.000 1.064 143 Q HN 0.670 nan 8.270 nan 0.000 0.511 144 L N -0.941 120.313 121.223 0.053 0.000 2.609 144 L HA 0.101 4.441 4.340 0.000 0.000 0.230 144 L C 1.324 178.229 176.870 0.057 0.000 1.087 144 L CA 0.145 55.044 54.840 0.097 0.000 0.874 144 L CB 0.605 42.719 42.059 0.092 0.000 1.114 144 L HN 0.051 nan 8.230 nan 0.000 0.488 145 V N -0.929 118.993 119.914 0.013 0.000 2.575 145 V HA -0.121 3.999 4.120 0.000 0.000 0.242 145 V C 2.013 178.075 176.094 -0.053 0.000 1.045 145 V CA 1.300 63.584 62.300 -0.026 0.000 1.065 145 V CB -0.112 31.702 31.823 -0.014 0.000 0.717 145 V HN 0.373 nan 8.190 nan 0.000 0.467 146 D N 0.265 120.648 120.400 -0.028 0.000 2.103 146 D HA -0.203 4.437 4.640 0.000 0.000 0.190 146 D C 2.252 178.517 176.300 -0.058 0.000 0.997 146 D CA 1.675 55.656 54.000 -0.032 0.000 0.833 146 D CB -0.020 40.775 40.800 -0.009 0.000 0.961 146 D HN 0.110 nan 8.370 nan 0.000 0.447 147 M N 0.872 120.448 119.600 -0.040 0.000 2.163 147 M HA -0.210 4.270 4.480 0.000 0.000 0.258 147 M C 2.278 178.421 176.300 -0.262 0.000 1.071 147 M CA 1.399 56.663 55.300 -0.060 0.000 1.093 147 M CB -1.398 31.261 32.600 0.098 0.000 1.285 147 M HN 0.058 nan 8.290 nan 0.000 0.420 148 K N -0.368 119.734 120.400 -0.498 0.000 2.127 148 K HA -0.243 4.077 4.320 0.000 0.000 0.212 148 K C 2.134 178.521 176.600 -0.354 0.000 1.050 148 K CA 1.939 57.792 56.287 -0.723 0.000 0.929 148 K CB -0.014 32.181 32.500 -0.508 0.000 0.715 148 K HN 0.277 nan 8.250 nan 0.000 0.457 149 R N -0.099 120.277 120.500 -0.206 0.000 2.055 149 R HA -0.092 4.248 4.340 0.000 0.000 0.228 149 R C 2.370 178.610 176.300 -0.100 0.000 1.143 149 R CA 1.232 57.257 56.100 -0.124 0.000 0.945 149 R CB -0.489 29.762 30.300 -0.082 0.000 0.841 149 R HN 0.164 nan 8.270 nan 0.000 0.429 150 L N 1.721 122.893 121.223 -0.084 0.000 2.189 150 L HA -0.208 4.132 4.340 0.000 0.000 0.214 150 L C 2.002 178.843 176.870 -0.049 0.000 1.097 150 L CA 1.842 56.652 54.840 -0.051 0.000 0.764 150 L CB -0.405 41.636 42.059 -0.031 0.000 0.900 150 L HN 0.124 nan 8.230 nan 0.000 0.436 151 E N -0.902 119.246 120.200 -0.087 0.000 2.028 151 E HA -0.149 4.201 4.350 0.000 0.000 0.191 151 E C 2.059 178.631 176.600 -0.046 0.000 0.988 151 E CA 1.829 58.194 56.400 -0.059 0.000 0.799 151 E CB -0.326 29.302 29.700 -0.120 0.000 0.755 151 E HN 0.314 nan 8.360 nan 0.000 0.447 152 V N 1.104 120.974 119.914 -0.073 0.000 2.407 152 V HA -0.218 3.902 4.120 0.000 0.000 0.248 152 V C 2.079 178.153 176.094 -0.032 0.000 1.055 152 V CA 2.062 64.333 62.300 -0.049 0.000 1.049 152 V CB -0.726 31.061 31.823 -0.060 0.000 0.662 152 V HN 0.348 nan 8.190 nan 0.000 0.455 153 D N 0.340 120.719 120.400 -0.036 0.000 2.084 153 D HA -0.167 4.473 4.640 0.000 0.000 0.194 153 D C 1.995 178.286 176.300 -0.015 0.000 0.990 153 D CA 1.619 55.605 54.000 -0.024 0.000 0.826 153 D CB -0.189 40.596 40.800 -0.025 0.000 0.971 153 D HN 0.402 nan 8.370 nan 0.000 0.453 154 I N 0.157 120.720 120.570 -0.013 0.000 2.208 154 I HA -0.234 3.936 4.170 0.000 0.000 0.245 154 I C 2.038 178.154 176.117 -0.002 0.000 1.097 154 I CA 1.326 62.624 61.300 -0.004 0.000 1.363 154 I CB -0.362 37.639 38.000 0.001 0.000 1.051 154 I HN 0.117 nan 8.210 nan 0.000 0.413 155 D N 1.425 121.824 120.400 -0.003 0.000 2.084 155 D HA -0.175 4.465 4.640 0.000 0.000 0.194 155 D C 2.168 178.467 176.300 -0.002 0.000 0.990 155 D CA 1.552 55.553 54.000 0.001 0.000 0.826 155 D CB -0.086 40.715 40.800 0.001 0.000 0.971 155 D HN 0.263 nan 8.370 nan 0.000 0.453 156 I N 0.113 120.680 120.570 -0.006 0.000 2.163 156 I HA -0.269 3.901 4.170 0.000 0.000 0.243 156 I C 2.344 178.459 176.117 -0.004 0.000 1.085 156 I CA 1.044 62.341 61.300 -0.006 0.000 1.347 156 I CB -0.276 37.719 38.000 -0.009 0.000 1.044 156 I HN 0.026 nan 8.210 nan 0.000 0.408 157 K N 0.784 121.181 120.400 -0.004 0.000 2.057 157 K HA -0.059 4.261 4.320 0.000 0.000 0.206 157 K C 2.042 178.641 176.600 -0.001 0.000 1.050 157 K CA 1.413 57.698 56.287 -0.003 0.000 0.935 157 K CB -0.488 32.010 32.500 -0.004 0.000 0.715 157 K HN 0.367 nan 8.250 nan 0.000 0.439 158 I N 0.650 121.220 120.570 0.000 0.000 2.163 158 I HA -0.283 3.887 4.170 0.000 0.000 0.243 158 I C 2.762 178.880 176.117 0.001 0.000 1.085 158 I CA 1.164 62.465 61.300 0.002 0.000 1.347 158 I CB -0.262 37.740 38.000 0.004 0.000 1.044 158 I HN 0.171 nan 8.210 nan 0.000 0.408 159 R N 1.130 121.630 120.500 0.001 0.000 2.105 159 R HA -0.184 4.156 4.340 0.000 0.000 0.239 159 R C 2.317 178.617 176.300 0.000 0.000 1.135 159 R CA 1.832 57.932 56.100 0.001 0.000 0.967 159 R CB -0.192 30.108 30.300 0.001 0.000 0.861 159 R HN 0.469 nan 8.270 nan 0.000 0.442 160 S N -1.299 114.401 115.700 -0.000 0.000 2.595 160 S HA -0.079 4.391 4.470 0.000 0.000 0.235 160 S C 1.597 176.196 174.600 -0.000 0.000 0.974 160 S CA 0.713 58.913 58.200 -0.001 0.000 0.942 160 S CB -0.318 62.881 63.200 -0.002 0.000 0.766 160 S HN 0.428 nan 8.310 nan 0.000 0.536 161 C N 0.685 119.985 119.300 0.000 0.000 2.780 161 C HA 0.385 4.845 4.460 0.000 0.000 0.267 161 C C 2.580 177.570 174.990 0.001 0.000 1.266 161 C CA -0.380 58.638 59.018 0.001 0.000 1.709 161 C CB -1.205 26.536 27.740 0.001 0.000 1.975 161 C HN 0.695 nan 8.230 nan 0.000 0.582 162 R N 1.548 122.048 120.500 0.001 0.000 2.096 162 R HA -0.094 4.246 4.340 0.000 0.000 0.235 162 R C 1.987 178.287 176.300 0.001 0.000 1.127 162 R CA 1.784 57.885 56.100 0.001 0.000 0.968 162 R CB -0.437 29.863 30.300 0.001 0.000 0.861 162 R HN 0.531 nan 8.270 nan 0.000 0.440 163 G N -1.466 107.334 108.800 0.000 0.000 3.124 163 G HA2 -0.056 3.904 3.960 0.000 0.000 0.212 163 G HA3 -0.056 3.904 3.960 0.000 0.000 0.212 163 G C 0.806 175.706 174.900 0.000 0.000 1.181 163 G CA 0.320 45.420 45.100 0.000 0.000 0.803 163 G HN 0.345 nan 8.290 nan 0.000 0.529 164 S N -1.772 113.928 115.700 0.000 0.000 3.019 164 S HA 0.158 4.628 4.470 0.000 0.000 0.258 164 S C 0.862 175.462 174.600 0.000 0.000 1.082 164 S CA 0.062 58.262 58.200 0.000 0.000 0.836 164 S CB 0.217 63.417 63.200 0.000 0.000 0.834 164 S HN 0.260 nan 8.310 nan 0.000 0.457 165 C N 2.491 121.791 119.300 0.001 0.000 2.349 165 C HA 0.580 5.040 4.460 0.000 0.000 0.361 165 C C 2.324 177.315 174.990 0.001 0.000 1.189 165 C CA 0.021 59.039 59.018 0.001 0.000 2.155 165 C CB 1.151 28.891 27.740 0.001 0.000 2.336 165 C HN 0.707 nan 8.230 nan 0.000 0.540 166 S N 0.735 116.436 115.700 0.001 0.000 2.413 166 S HA -0.201 4.269 4.470 0.000 0.000 0.237 166 S C 0.528 175.128 174.600 0.001 0.000 1.044 166 S CA 1.557 59.758 58.200 0.001 0.000 1.024 166 S CB -0.351 62.850 63.200 0.001 0.000 0.829 166 S HN 0.934 nan 8.310 nan 0.000 0.475 167 R N -0.763 119.738 120.500 0.002 0.000 2.741 167 R HA 0.692 5.032 4.340 0.000 0.000 0.276 167 R C -2.094 174.207 176.300 0.002 0.000 1.028 167 R CA -0.622 55.479 56.100 0.002 0.000 0.865 167 R CB 0.705 31.006 30.300 0.002 0.000 1.268 167 R HN 0.209 nan 8.270 nan 0.000 0.475 168 A N 1.773 124.594 122.820 0.002 0.000 2.330 168 A HA 0.528 4.848 4.320 0.000 0.000 0.313 168 A C -0.924 176.662 177.584 0.003 0.000 1.124 168 A CA -0.783 51.255 52.037 0.003 0.000 0.774 168 A CB 1.355 20.356 19.000 0.003 0.000 1.198 168 A HN 0.629 nan 8.150 nan 0.000 0.465 169 L N 2.600 123.825 121.223 0.004 0.000 2.601 169 L HA 0.340 4.680 4.340 0.000 0.000 0.277 169 L C 0.840 177.713 176.870 0.006 0.000 1.219 169 L CA 0.715 55.558 54.840 0.005 0.000 0.915 169 L CB 0.106 42.169 42.059 0.006 0.000 1.160 169 L HN 0.847 nan 8.230 nan 0.000 0.494 170 A N 7.391 130.214 122.820 0.006 0.000 2.440 170 A HA 0.648 4.968 4.320 0.000 0.000 0.251 170 A C 0.175 177.764 177.584 0.008 0.000 1.089 170 A CA -0.141 51.899 52.037 0.006 0.000 0.779 170 A CB 0.082 19.085 19.000 0.005 0.000 1.022 170 A HN 0.890 nan 8.150 nan 0.000 0.492 171 R N 1.208 121.713 120.500 0.009 0.000 2.741 171 R HA 0.648 4.988 4.340 0.000 0.000 0.274 171 R C -1.569 174.739 176.300 0.014 0.000 1.029 171 R CA -0.850 55.257 56.100 0.012 0.000 0.880 171 R CB 1.050 31.358 30.300 0.014 0.000 1.264 171 R HN 0.722 nan 8.270 nan 0.000 0.465 172 E N 0.466 120.677 120.200 0.018 0.000 2.429 172 E HA 0.577 4.927 4.350 0.000 0.000 0.276 172 E C -1.288 175.332 176.600 0.032 0.000 0.953 172 E CA -1.284 55.128 56.400 0.021 0.000 0.787 172 E CB 2.649 32.360 29.700 0.018 0.000 1.307 172 E HN 0.230 nan 8.360 nan 0.000 0.458 173 V N 1.057 120.994 119.914 0.037 0.000 2.409 173 V HA 0.218 4.338 4.120 0.000 0.000 0.291 173 V C -1.030 175.106 176.094 0.071 0.000 1.020 173 V CA -0.663 61.672 62.300 0.059 0.000 0.848 173 V CB 1.486 33.337 31.823 0.047 0.000 0.990 173 V HN 0.781 nan 8.190 nan 0.000 0.430 174 D N 4.461 124.920 120.400 0.098 0.000 2.518 174 D HA 0.264 4.904 4.640 0.000 0.000 0.230 174 D C 1.078 177.478 176.300 0.165 0.000 1.138 174 D CA -0.365 53.687 54.000 0.088 0.000 0.964 174 D CB 0.611 41.436 40.800 0.041 0.000 1.011 174 D HN 0.250 nan 8.370 nan 0.000 0.517 175 L N 2.361 123.677 121.223 0.154 0.000 2.131 175 L HA -0.128 4.212 4.340 0.000 0.000 0.210 175 L C 2.154 179.134 176.870 0.184 0.000 1.092 175 L CA 1.188 56.147 54.840 0.199 0.000 0.759 175 L CB -0.982 41.132 42.059 0.092 0.000 0.903 175 L HN 0.386 nan 8.230 nan 0.000 0.435 176 K N 1.212 121.670 120.400 0.097 0.000 1.987 176 K HA -0.268 4.052 4.320 0.000 0.000 0.216 176 K C 1.810 178.428 176.600 0.031 0.000 1.051 176 K CA 2.082 58.402 56.287 0.055 0.000 0.942 176 K CB -0.642 31.874 32.500 0.026 0.000 0.722 176 K HN 0.159 nan 8.250 nan 0.000 0.444 177 D N -1.487 118.897 120.400 -0.027 0.000 2.239 177 D HA -0.203 4.437 4.640 0.000 0.000 0.202 177 D C 1.415 177.608 176.300 -0.179 0.000 0.993 177 D CA 1.329 55.249 54.000 -0.132 0.000 0.874 177 D CB -0.052 40.611 40.800 -0.228 0.000 0.922 177 D HN 0.397 nan 8.370 nan 0.000 0.464 178 Y N 0.531 120.831 120.300 -0.000 0.000 2.231 178 Y HA 0.148 4.698 4.550 -0.000 0.000 0.294 178 Y C 2.229 178.129 175.900 -0.000 0.000 1.120 178 Y CA 0.860 58.960 58.100 -0.000 0.000 1.141 178 Y CB -0.240 38.220 38.460 -0.000 0.000 1.022 178 Y HN 0.013 nan 8.280 nan 0.000 0.523 179 E N -0.026 120.270 120.200 0.161 0.000 2.463 179 E HA -0.171 4.179 4.350 0.000 0.000 0.201 179 E C 0.683 177.314 176.600 0.051 0.000 1.045 179 E CA 1.169 57.622 56.400 0.088 0.000 0.872 179 E CB -0.049 29.691 29.700 0.067 0.000 0.797 179 E HN 0.517 nan 8.360 nan 0.000 0.538 180 D N 0.355 120.776 120.400 0.036 0.000 2.468 180 D HA -0.032 4.608 4.640 0.000 0.000 0.243 180 D C 1.569 177.874 176.300 0.009 0.000 0.994 180 D CA 0.545 54.552 54.000 0.012 0.000 0.932 180 D CB -0.062 40.733 40.800 -0.008 0.000 1.078 180 D HN -0.000 nan 8.370 nan 0.000 0.473 181 Q N 0.306 120.105 119.800 -0.003 0.000 2.443 181 Q HA -0.131 4.209 4.340 0.000 0.000 0.213 181 Q C 1.726 177.741 176.000 0.025 0.000 0.982 181 Q CA 0.793 56.594 55.803 -0.003 0.000 0.894 181 Q CB 0.008 28.726 28.738 -0.033 0.000 0.947 181 Q HN 0.450 nan 8.270 nan 0.000 0.480 182 Q N 0.137 119.963 119.800 0.044 0.000 2.187 182 Q HA -0.066 4.274 4.340 0.000 0.000 0.199 182 Q C 1.505 177.522 176.000 0.028 0.000 0.957 182 Q CA 0.747 56.578 55.803 0.046 0.000 0.857 182 Q CB 0.208 28.980 28.738 0.058 0.000 0.929 182 Q HN 0.284 nan 8.270 nan 0.000 0.453 183 K N 0.550 120.963 120.400 0.022 0.000 2.305 183 K HA -0.051 4.269 4.320 0.000 0.000 0.199 183 K C 1.639 178.245 176.600 0.010 0.000 1.047 183 K CA 0.571 56.866 56.287 0.015 0.000 0.976 183 K CB 0.186 32.694 32.500 0.012 0.000 0.765 183 K HN 0.205 nan 8.250 nan 0.000 0.474 184 Q N 0.303 120.108 119.800 0.008 0.000 2.482 184 Q HA 0.048 4.388 4.340 0.000 0.000 0.209 184 Q C 1.394 177.397 176.000 0.006 0.000 0.961 184 Q CA 0.393 56.198 55.803 0.004 0.000 0.945 184 Q CB 0.336 29.074 28.738 -0.001 0.000 1.012 184 Q HN 0.160 nan 8.270 nan 0.000 0.515 185 L N -0.494 120.735 121.223 0.010 0.000 2.803 185 L HA 0.128 4.468 4.340 0.000 0.000 0.246 185 L C 1.500 178.376 176.870 0.010 0.000 1.100 185 L CA 0.697 55.543 54.840 0.010 0.000 0.919 185 L CB 0.421 42.489 42.059 0.015 0.000 1.285 185 L HN 0.068 nan 8.230 nan 0.000 0.522 186 E N 0.253 120.460 120.200 0.011 0.000 2.051 186 E HA -0.120 4.230 4.350 0.000 0.000 0.189 186 E C 1.646 178.250 176.600 0.007 0.000 0.979 186 E CA 0.919 57.325 56.400 0.010 0.000 0.803 186 E CB 0.105 29.812 29.700 0.011 0.000 0.761 186 E HN 0.569 nan 8.360 nan 0.000 0.451 187 Q N 0.345 120.149 119.800 0.007 0.000 2.488 187 Q HA -0.005 4.335 4.340 0.000 0.000 0.211 187 Q C 1.949 177.952 176.000 0.004 0.000 0.967 187 Q CA 0.309 56.115 55.803 0.005 0.000 0.926 187 Q CB 0.362 29.102 28.738 0.004 0.000 0.992 187 Q HN 0.041 nan 8.270 nan 0.000 0.506 188 V N 0.170 120.086 119.914 0.004 0.000 2.825 188 V HA -0.065 4.055 4.120 0.000 0.000 0.246 188 V C 1.638 177.735 176.094 0.004 0.000 1.068 188 V CA 0.894 63.196 62.300 0.003 0.000 1.088 188 V CB 0.050 31.875 31.823 0.003 0.000 0.733 188 V HN 0.343 nan 8.190 nan 0.000 0.468 189 I N 0.560 121.132 120.570 0.004 0.000 3.646 189 I HA 0.171 4.341 4.170 0.000 0.000 0.301 189 I C 1.015 177.134 176.117 0.004 0.000 1.276 189 I CA 0.157 61.460 61.300 0.004 0.000 1.254 189 I CB -0.461 37.542 38.000 0.005 0.000 1.020 189 I HN 0.256 nan 8.210 nan 0.000 0.473 190 A N 0.000 122.822 122.820 0.003 0.000 2.254 190 A HA 0.000 4.320 4.320 0.000 0.000 0.244 190 A CA 0.000 52.039 52.037 0.003 0.000 0.836 190 A CB 0.000 19.002 19.000 0.003 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486