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 1lt9_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 38.001 38.000 0.002 0.000 1.214 134 Q N 2.429 122.231 119.800 0.003 0.000 2.020 134 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 134 Q C 1.743 177.745 176.000 0.004 0.000 0.982 134 Q CA 1.520 57.325 55.803 0.003 0.000 0.838 134 Q CB -0.280 28.459 28.738 0.003 0.000 0.899 134 Q HN 0.418 nan 8.270 nan 0.000 0.423 135 L N 0.889 122.114 121.223 0.003 0.000 2.777 135 L HA 0.239 4.579 4.340 0.000 0.000 0.244 135 L C 0.893 177.765 176.870 0.005 0.000 1.235 135 L CA 0.399 55.241 54.840 0.004 0.000 1.062 135 L CB -0.603 41.458 42.059 0.003 0.000 1.340 135 L HN 0.281 nan 8.230 nan 0.000 0.439 136 L N -2.565 118.661 121.223 0.005 0.000 2.681 136 L HA 0.022 4.362 4.340 0.000 0.000 0.163 136 L C 1.919 178.793 176.870 0.007 0.000 1.188 136 L CA -0.080 54.763 54.840 0.006 0.000 0.944 136 L CB -0.099 41.963 42.059 0.005 0.000 1.835 136 L HN 0.004 nan 8.230 nan 0.000 0.510 137 Q N 1.221 121.025 119.800 0.006 0.000 2.242 137 Q HA -0.273 4.067 4.340 0.000 0.000 0.211 137 Q C 1.463 177.468 176.000 0.008 0.000 0.992 137 Q CA 1.868 57.675 55.803 0.007 0.000 0.889 137 Q CB -0.020 28.722 28.738 0.006 0.000 0.913 137 Q HN 0.391 nan 8.270 nan 0.000 0.422 138 K N -0.983 119.422 120.400 0.007 0.000 2.354 138 K HA 0.060 4.380 4.320 0.000 0.000 0.194 138 K C 1.274 177.879 176.600 0.008 0.000 1.045 138 K CA 0.070 56.362 56.287 0.008 0.000 1.026 138 K CB 0.295 32.798 32.500 0.006 0.000 0.866 138 K HN 0.034 nan 8.250 nan 0.000 0.530 139 N N 0.702 119.407 118.700 0.008 0.000 2.173 139 N HA -0.123 4.617 4.740 0.000 0.000 0.184 139 N C 1.771 177.288 175.510 0.012 0.000 1.025 139 N CA 1.156 54.211 53.050 0.009 0.000 0.852 139 N CB 0.254 38.745 38.487 0.007 0.000 0.998 139 N HN 0.034 nan 8.380 nan 0.000 0.427 140 V N -0.774 119.147 119.914 0.013 0.000 2.407 140 V HA 0.014 4.134 4.120 0.000 0.000 0.245 140 V C 2.193 178.301 176.094 0.023 0.000 1.041 140 V CA 1.353 63.664 62.300 0.018 0.000 1.040 140 V CB -0.753 31.080 31.823 0.016 0.000 0.671 140 V HN 0.192 nan 8.190 nan 0.000 0.455 141 R N 1.145 121.657 120.500 0.020 0.000 2.170 141 R HA -0.149 4.191 4.340 0.000 0.000 0.242 141 R C 2.106 178.420 176.300 0.023 0.000 1.145 141 R CA 1.801 57.915 56.100 0.023 0.000 0.984 141 R CB -0.524 29.787 30.300 0.018 0.000 0.869 141 R HN 0.636 nan 8.270 nan 0.000 0.455 142 A N 0.203 123.034 122.820 0.018 0.000 1.874 142 A HA -0.140 4.180 4.320 0.000 0.000 0.214 142 A C 2.018 179.612 177.584 0.017 0.000 1.189 142 A CA 1.066 53.111 52.037 0.013 0.000 0.615 142 A CB -0.474 18.532 19.000 0.009 0.000 0.830 142 A HN 0.487 nan 8.150 nan 0.000 0.443 143 Q N -0.523 119.291 119.800 0.022 0.000 2.291 143 Q HA -0.116 4.224 4.340 0.000 0.000 0.206 143 Q C 1.940 177.968 176.000 0.046 0.000 0.976 143 Q CA 1.192 57.012 55.803 0.028 0.000 0.875 143 Q CB -0.219 28.535 28.738 0.027 0.000 0.927 143 Q HN 0.745 nan 8.270 nan 0.000 0.450 144 L N -0.701 120.554 121.223 0.054 0.000 2.005 144 L HA -0.154 4.186 4.340 0.000 0.000 0.207 144 L C 2.097 179.007 176.870 0.068 0.000 1.072 144 L CA 1.085 55.980 54.840 0.093 0.000 0.744 144 L CB -0.333 41.778 42.059 0.085 0.000 0.895 144 L HN 0.023 nan 8.230 nan 0.000 0.433 145 V N 0.452 120.382 119.914 0.027 0.000 2.295 145 V HA -0.306 3.814 4.120 0.000 0.000 0.246 145 V C 2.431 178.505 176.094 -0.034 0.000 1.049 145 V CA 2.144 64.437 62.300 -0.013 0.000 1.024 145 V CB -0.791 31.027 31.823 -0.009 0.000 0.648 145 V HN 0.610 nan 8.190 nan 0.000 0.447 146 D N -0.429 119.964 120.400 -0.012 0.000 2.157 146 D HA -0.233 4.407 4.640 0.000 0.000 0.191 146 D C 2.188 178.471 176.300 -0.028 0.000 1.004 146 D CA 1.767 55.758 54.000 -0.015 0.000 0.854 146 D CB -0.032 40.769 40.800 0.002 0.000 0.936 146 D HN 0.208 nan 8.370 nan 0.000 0.446 147 M N 0.469 120.064 119.600 -0.008 0.000 2.077 147 M HA -0.133 4.347 4.480 0.000 0.000 0.261 147 M C 2.301 178.498 176.300 -0.170 0.000 1.070 147 M CA 1.104 56.401 55.300 -0.005 0.000 1.125 147 M CB -1.091 31.593 32.600 0.140 0.000 1.339 147 M HN 0.017 nan 8.290 nan 0.000 0.409 148 K N 0.009 120.211 120.400 -0.329 0.000 2.089 148 K HA -0.224 4.096 4.320 0.000 0.000 0.210 148 K C 2.101 178.507 176.600 -0.323 0.000 1.048 148 K CA 1.804 57.726 56.287 -0.609 0.000 0.926 148 K CB -0.007 32.236 32.500 -0.429 0.000 0.714 148 K HN 0.209 nan 8.250 nan 0.000 0.448 149 R N -0.057 120.335 120.500 -0.179 0.000 2.066 149 R HA -0.100 4.240 4.340 0.000 0.000 0.232 149 R C 2.333 178.577 176.300 -0.094 0.000 1.131 149 R CA 1.242 57.274 56.100 -0.113 0.000 0.955 149 R CB -0.337 29.921 30.300 -0.071 0.000 0.851 149 R HN 0.167 nan 8.270 nan 0.000 0.432 150 L N 1.272 122.448 121.223 -0.079 0.000 2.191 150 L HA -0.148 4.192 4.340 0.000 0.000 0.212 150 L C 2.029 178.868 176.870 -0.051 0.000 1.103 150 L CA 1.726 56.538 54.840 -0.048 0.000 0.769 150 L CB -0.331 41.714 42.059 -0.023 0.000 0.908 150 L HN 0.091 nan 8.230 nan 0.000 0.438 151 E N -0.855 119.287 120.200 -0.096 0.000 2.015 151 E HA -0.156 4.194 4.350 0.000 0.000 0.191 151 E C 2.083 178.643 176.600 -0.067 0.000 0.991 151 E CA 1.969 58.321 56.400 -0.080 0.000 0.802 151 E CB -0.418 29.168 29.700 -0.189 0.000 0.759 151 E HN 0.253 nan 8.360 nan 0.000 0.447 152 V N 1.207 121.063 119.914 -0.097 0.000 2.287 152 V HA -0.267 3.853 4.120 0.000 0.000 0.248 152 V C 2.173 178.242 176.094 -0.041 0.000 1.053 152 V CA 2.236 64.497 62.300 -0.065 0.000 1.027 152 V CB -0.826 30.954 31.823 -0.073 0.000 0.646 152 V HN 0.373 nan 8.190 nan 0.000 0.447 153 D N 0.034 120.408 120.400 -0.042 0.000 2.116 153 D HA -0.186 4.454 4.640 0.000 0.000 0.193 153 D C 1.974 178.263 176.300 -0.019 0.000 0.998 153 D CA 1.671 55.654 54.000 -0.028 0.000 0.836 153 D CB -0.208 40.575 40.800 -0.027 0.000 0.951 153 D HN 0.429 nan 8.370 nan 0.000 0.449 154 I N 0.040 120.600 120.570 -0.017 0.000 2.286 154 I HA -0.227 3.943 4.170 0.000 0.000 0.248 154 I C 2.012 178.126 176.117 -0.004 0.000 1.115 154 I CA 1.187 62.483 61.300 -0.007 0.000 1.392 154 I CB -0.282 37.718 38.000 -0.000 0.000 1.065 154 I HN 0.104 nan 8.210 nan 0.000 0.418 155 D N 1.455 121.852 120.400 -0.006 0.000 2.088 155 D HA -0.196 4.444 4.640 0.000 0.000 0.191 155 D C 2.138 178.436 176.300 -0.004 0.000 0.992 155 D CA 1.713 55.711 54.000 -0.003 0.000 0.831 155 D CB -0.132 40.665 40.800 -0.004 0.000 0.973 155 D HN 0.260 nan 8.370 nan 0.000 0.447 156 I N -0.205 120.360 120.570 -0.008 0.000 2.264 156 I HA -0.250 3.920 4.170 0.000 0.000 0.248 156 I C 2.469 178.583 176.117 -0.006 0.000 1.111 156 I CA 1.054 62.350 61.300 -0.007 0.000 1.382 156 I CB -0.289 37.705 38.000 -0.011 0.000 1.060 156 I HN 0.049 nan 8.210 nan 0.000 0.418 157 K N 1.175 121.572 120.400 -0.006 0.000 2.097 157 K HA -0.096 4.224 4.320 0.000 0.000 0.205 157 K C 2.051 178.650 176.600 -0.002 0.000 1.050 157 K CA 1.187 57.472 56.287 -0.004 0.000 0.938 157 K CB 0.032 32.529 32.500 -0.005 0.000 0.718 157 K HN 0.242 nan 8.250 nan 0.000 0.442 158 I N 0.018 120.588 120.570 -0.001 0.000 2.233 158 I HA -0.221 3.949 4.170 0.000 0.000 0.243 158 I C 2.529 178.646 176.117 0.001 0.000 1.093 158 I CA 0.876 62.177 61.300 0.001 0.000 1.380 158 I CB -0.176 37.826 38.000 0.003 0.000 1.067 158 I HN 0.162 nan 8.210 nan 0.000 0.413 159 R N 1.013 121.513 120.500 0.000 0.000 2.159 159 R HA -0.178 4.162 4.340 0.000 0.000 0.237 159 R C 2.326 178.626 176.300 -0.000 0.000 1.131 159 R CA 1.740 57.841 56.100 0.000 0.000 0.982 159 R CB -0.151 30.149 30.300 -0.000 0.000 0.868 159 R HN 0.427 nan 8.270 nan 0.000 0.453 160 S N -1.281 114.419 115.700 -0.001 0.000 2.555 160 S HA -0.072 4.398 4.470 0.000 0.000 0.230 160 S C 1.674 176.273 174.600 -0.001 0.000 0.978 160 S CA 0.698 58.898 58.200 -0.001 0.000 0.934 160 S CB -0.258 62.941 63.200 -0.002 0.000 0.766 160 S HN 0.444 nan 8.310 nan 0.000 0.533 161 C N 0.942 120.242 119.300 -0.000 0.000 2.594 161 C HA 0.362 4.822 4.460 0.000 0.000 0.265 161 C C 2.611 177.601 174.990 0.000 0.000 1.351 161 C CA -0.114 58.904 59.018 0.000 0.000 1.744 161 C CB -1.423 26.317 27.740 0.001 0.000 1.890 161 C HN 0.709 nan 8.230 nan 0.000 0.551 162 R N 1.495 121.995 120.500 0.000 0.000 2.096 162 R HA -0.098 4.242 4.340 0.000 0.000 0.235 162 R C 2.016 178.317 176.300 0.000 0.000 1.127 162 R CA 1.815 57.916 56.100 0.001 0.000 0.968 162 R CB -0.435 29.865 30.300 0.001 0.000 0.861 162 R HN 0.527 nan 8.270 nan 0.000 0.440 163 G N -1.587 107.213 108.800 0.000 0.000 3.088 163 G HA2 -0.055 3.905 3.960 0.000 0.000 0.212 163 G HA3 -0.055 3.905 3.960 0.000 0.000 0.212 163 G C 0.873 175.773 174.900 -0.000 0.000 1.173 163 G CA 0.294 45.394 45.100 -0.000 0.000 0.779 163 G HN 0.338 nan 8.290 nan 0.000 0.540 164 S N -1.708 113.992 115.700 0.000 0.000 2.818 164 S HA 0.181 4.651 4.470 0.000 0.000 0.251 164 S C 0.775 175.375 174.600 0.000 0.000 1.083 164 S CA 0.049 58.249 58.200 0.000 0.000 0.871 164 S CB 0.284 63.484 63.200 -0.000 0.000 0.831 164 S HN 0.284 nan 8.310 nan 0.000 0.470 165 C N 2.039 121.339 119.300 0.000 0.000 2.486 165 C HA 0.594 5.054 4.460 0.000 0.000 0.348 165 C C 2.238 177.229 174.990 0.001 0.000 1.203 165 C CA -0.123 58.895 59.018 0.001 0.000 1.911 165 C CB 1.178 28.919 27.740 0.001 0.000 2.340 165 C HN 0.656 nan 8.230 nan 0.000 0.511 166 S N 0.988 116.688 115.700 0.001 0.000 2.399 166 S HA -0.230 4.240 4.470 0.000 0.000 0.235 166 S C 0.538 175.139 174.600 0.001 0.000 1.063 166 S CA 1.787 59.988 58.200 0.001 0.000 1.070 166 S CB -0.420 62.781 63.200 0.001 0.000 0.904 166 S HN 0.945 nan 8.310 nan 0.000 0.456 167 R N -0.683 119.818 120.500 0.001 0.000 2.741 167 R HA 0.723 5.063 4.340 0.000 0.000 0.274 167 R C -2.043 174.258 176.300 0.002 0.000 1.029 167 R CA -0.668 55.433 56.100 0.002 0.000 0.880 167 R CB 0.828 31.129 30.300 0.002 0.000 1.264 167 R HN 0.260 nan 8.270 nan 0.000 0.465 168 A N 1.459 124.281 122.820 0.002 0.000 2.319 168 A HA 0.502 4.822 4.320 0.000 0.000 0.310 168 A C -0.837 176.749 177.584 0.003 0.000 1.152 168 A CA -0.786 51.253 52.037 0.003 0.000 0.783 168 A CB 1.286 20.287 19.000 0.002 0.000 1.184 168 A HN 0.688 nan 8.150 nan 0.000 0.474 169 L N 2.986 124.211 121.223 0.004 0.000 2.700 169 L HA 0.322 4.662 4.340 0.000 0.000 0.272 169 L C 0.842 177.715 176.870 0.006 0.000 1.176 169 L CA 0.694 55.537 54.840 0.005 0.000 0.961 169 L CB -0.022 42.040 42.059 0.006 0.000 1.249 169 L HN 0.848 nan 8.230 nan 0.000 0.487 170 A N 7.302 130.125 122.820 0.005 0.000 2.462 170 A HA 0.632 4.952 4.320 0.000 0.000 0.243 170 A C 0.250 177.839 177.584 0.008 0.000 1.076 170 A CA 0.059 52.100 52.037 0.006 0.000 0.773 170 A CB 0.185 19.188 19.000 0.005 0.000 1.010 170 A HN 0.935 nan 8.150 nan 0.000 0.493 171 R N 0.634 121.140 120.500 0.009 0.000 2.835 171 R HA 0.664 5.004 4.340 0.000 0.000 0.271 171 R C -1.779 174.529 176.300 0.014 0.000 1.013 171 R CA -0.683 55.425 56.100 0.013 0.000 0.876 171 R CB 1.095 31.404 30.300 0.015 0.000 1.348 171 R HN 0.795 nan 8.270 nan 0.000 0.453 172 E N 0.548 120.760 120.200 0.019 0.000 2.347 172 E HA 0.371 4.721 4.350 0.000 0.000 0.285 172 E C -1.493 175.127 176.600 0.034 0.000 0.925 172 E CA -1.102 55.311 56.400 0.022 0.000 0.779 172 E CB 2.330 32.041 29.700 0.018 0.000 1.233 172 E HN 0.265 nan 8.360 nan 0.000 0.414 173 V N 2.295 122.232 119.914 0.038 0.000 2.432 173 V HA 0.199 4.319 4.120 0.000 0.000 0.275 173 V C -0.477 175.661 176.094 0.074 0.000 1.043 173 V CA -0.234 62.104 62.300 0.063 0.000 0.925 173 V CB 1.340 33.191 31.823 0.047 0.000 0.985 173 V HN 0.788 nan 8.190 nan 0.000 0.466 174 D N 4.458 124.922 120.400 0.107 0.000 2.493 174 D HA 0.272 4.912 4.640 0.000 0.000 0.235 174 D C 0.972 177.377 176.300 0.175 0.000 1.117 174 D CA -0.426 53.631 54.000 0.096 0.000 0.930 174 D CB 0.660 41.491 40.800 0.052 0.000 1.010 174 D HN 0.236 nan 8.370 nan 0.000 0.514 175 L N 2.525 123.848 121.223 0.166 0.000 2.131 175 L HA -0.112 4.228 4.340 0.000 0.000 0.210 175 L C 2.169 179.151 176.870 0.186 0.000 1.092 175 L CA 1.063 56.035 54.840 0.221 0.000 0.759 175 L CB -0.994 41.121 42.059 0.094 0.000 0.903 175 L HN 0.392 nan 8.230 nan 0.000 0.435 176 K N 1.132 121.591 120.400 0.099 0.000 2.052 176 K HA -0.284 4.036 4.320 0.000 0.000 0.215 176 K C 1.839 178.462 176.600 0.038 0.000 1.053 176 K CA 2.166 58.486 56.287 0.056 0.000 0.934 176 K CB -0.393 32.125 32.500 0.031 0.000 0.717 176 K HN 0.238 nan 8.250 nan 0.000 0.450 177 D N -1.497 118.904 120.400 0.001 0.000 2.182 177 D HA -0.174 4.466 4.640 0.000 0.000 0.201 177 D C 1.545 177.766 176.300 -0.131 0.000 0.986 177 D CA 1.290 55.233 54.000 -0.096 0.000 0.847 177 D CB -0.070 40.618 40.800 -0.185 0.000 0.942 177 D HN 0.374 nan 8.370 nan 0.000 0.467 178 Y N 0.857 121.157 120.300 -0.000 0.000 2.153 178 Y HA 0.032 4.582 4.550 -0.000 0.000 0.289 178 Y C 2.483 178.383 175.900 -0.000 0.000 1.127 178 Y CA 1.249 59.349 58.100 -0.000 0.000 1.131 178 Y CB -0.330 38.130 38.460 -0.000 0.000 0.995 178 Y HN 0.026 nan 8.280 nan 0.000 0.505 179 E N 0.028 120.327 120.200 0.165 0.000 2.085 179 E HA -0.234 4.116 4.350 0.000 0.000 0.194 179 E C 1.544 178.175 176.600 0.052 0.000 0.994 179 E CA 1.658 58.112 56.400 0.089 0.000 0.801 179 E CB -0.216 29.524 29.700 0.067 0.000 0.743 179 E HN 0.476 nan 8.360 nan 0.000 0.453 180 D N 0.394 120.814 120.400 0.034 0.000 2.144 180 D HA -0.141 4.499 4.640 0.000 0.000 0.199 180 D C 1.828 178.133 176.300 0.008 0.000 0.984 180 D CA 0.984 54.991 54.000 0.012 0.000 0.834 180 D CB -0.004 40.794 40.800 -0.003 0.000 0.955 180 D HN 0.159 nan 8.370 nan 0.000 0.465 181 Q N -0.201 119.601 119.800 0.004 0.000 2.311 181 Q HA -0.058 4.282 4.340 0.000 0.000 0.203 181 Q C 1.948 177.963 176.000 0.024 0.000 0.954 181 Q CA 0.564 56.368 55.803 0.001 0.000 0.885 181 Q CB 0.057 28.781 28.738 -0.024 0.000 0.963 181 Q HN 0.461 nan 8.270 nan 0.000 0.471 182 Q N 0.454 120.280 119.800 0.044 0.000 2.167 182 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 182 Q C 1.662 177.678 176.000 0.027 0.000 0.970 182 Q CA 0.944 56.773 55.803 0.044 0.000 0.855 182 Q CB 0.164 28.934 28.738 0.054 0.000 0.911 182 Q HN 0.254 nan 8.270 nan 0.000 0.438 183 K N 0.533 120.946 120.400 0.022 0.000 2.098 183 K HA -0.044 4.276 4.320 0.000 0.000 0.203 183 K C 1.449 178.055 176.600 0.010 0.000 1.051 183 K CA 0.566 56.862 56.287 0.014 0.000 0.957 183 K CB 0.163 32.671 32.500 0.013 0.000 0.738 183 K HN 0.144 nan 8.250 nan 0.000 0.447 184 Q N 0.753 120.557 119.800 0.007 0.000 2.408 184 Q HA 0.019 4.359 4.340 0.000 0.000 0.214 184 Q C 1.025 177.028 176.000 0.004 0.000 0.957 184 Q CA 0.247 56.052 55.803 0.003 0.000 0.965 184 Q CB 0.273 29.010 28.738 -0.002 0.000 0.991 184 Q HN 0.159 nan 8.270 nan 0.000 0.505 185 L N -0.958 120.270 121.223 0.008 0.000 3.066 185 L HA 0.108 4.448 4.340 0.000 0.000 0.272 185 L C 1.187 178.062 176.870 0.008 0.000 1.101 185 L CA 0.648 55.493 54.840 0.008 0.000 1.022 185 L CB 0.533 42.600 42.059 0.012 0.000 1.600 185 L HN 0.088 nan 8.230 nan 0.000 0.559 186 E N 0.334 120.539 120.200 0.009 0.000 2.427 186 E HA -0.100 4.250 4.350 0.000 0.000 0.196 186 E C 1.553 178.157 176.600 0.006 0.000 1.028 186 E CA 0.538 56.943 56.400 0.008 0.000 0.864 186 E CB 0.332 30.037 29.700 0.010 0.000 0.813 186 E HN 0.636 nan 8.360 nan 0.000 0.514 187 Q N -0.215 119.588 119.800 0.005 0.000 2.163 187 Q HA 0.002 4.342 4.340 0.000 0.000 0.198 187 Q C 2.181 178.182 176.000 0.003 0.000 0.954 187 Q CA 0.741 56.546 55.803 0.004 0.000 0.851 187 Q CB 0.323 29.062 28.738 0.003 0.000 0.928 187 Q HN 0.074 nan 8.270 nan 0.000 0.459 188 V N 1.031 120.947 119.914 0.003 0.000 2.649 188 V HA -0.128 3.992 4.120 0.000 0.000 0.248 188 V C 1.936 178.032 176.094 0.003 0.000 1.054 188 V CA 1.039 63.341 62.300 0.003 0.000 1.073 188 V CB -0.292 31.532 31.823 0.003 0.000 0.699 188 V HN 0.342 nan 8.190 nan 0.000 0.463 189 I N 0.494 121.067 120.570 0.004 0.000 3.010 189 I HA -0.057 4.113 4.170 0.000 0.000 0.271 189 I C 1.245 177.364 176.117 0.004 0.000 1.293 189 I CA 0.575 61.877 61.300 0.004 0.000 1.452 189 I CB -0.438 37.565 38.000 0.005 0.000 1.082 189 I HN 0.323 nan 8.210 nan 0.000 0.484 190 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