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 1j75_1_A DATA FIRST_RESID 113 DATA SEQUENCE NLEQKILQVL SDDGGPVKIG QLVKKCQVPK KTLNQVLYRL KKEDRVSSPE DATA SEQUENCE PATWSIG 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 113 N HA 0.000 nan 4.740 nan 0.000 0.220 113 N C 0.000 175.496 175.510 -0.024 0.000 1.280 113 N CA 0.000 53.039 53.050 -0.019 0.000 0.885 113 N CB 0.000 38.477 38.487 -0.017 0.000 1.341 114 L N 2.912 124.118 121.223 -0.029 0.000 2.042 114 L HA 0.056 4.395 4.340 -0.002 0.000 0.210 114 L C 1.977 178.819 176.870 -0.047 0.000 1.076 114 L CA 2.045 56.863 54.840 -0.038 0.000 0.749 114 L CB -0.497 41.537 42.059 -0.041 0.000 0.893 114 L HN 0.823 nan 8.230 nan 0.000 0.432 115 E N -1.226 118.947 120.200 -0.045 0.000 2.070 115 E HA -0.277 4.071 4.350 -0.002 0.000 0.197 115 E C 2.042 178.616 176.600 -0.042 0.000 1.004 115 E CA 1.453 57.824 56.400 -0.050 0.000 0.805 115 E CB -0.002 29.674 29.700 -0.040 0.000 0.744 115 E HN 0.555 nan 8.360 nan 0.000 0.451 116 Q N 0.353 120.135 119.800 -0.031 0.000 2.119 116 Q HA -0.150 4.189 4.340 -0.002 0.000 0.201 116 Q C 2.048 178.032 176.000 -0.026 0.000 0.972 116 Q CA 1.137 56.925 55.803 -0.024 0.000 0.847 116 Q CB -0.258 28.469 28.738 -0.018 0.000 0.903 116 Q HN 0.038 nan 8.270 nan 0.000 0.433 117 K N 1.069 121.452 120.400 -0.029 0.000 2.057 117 K HA -0.030 4.289 4.320 -0.002 0.000 0.207 117 K C 1.942 178.522 176.600 -0.034 0.000 1.049 117 K CA 0.877 57.148 56.287 -0.027 0.000 0.931 117 K CB -0.397 32.087 32.500 -0.027 0.000 0.714 117 K HN 0.142 nan 8.250 nan 0.000 0.440 118 I N 0.226 120.766 120.570 -0.049 0.000 2.179 118 I HA -0.281 3.887 4.170 -0.002 0.000 0.242 118 I C 2.045 178.134 176.117 -0.047 0.000 1.088 118 I CA 1.080 62.341 61.300 -0.065 0.000 1.357 118 I CB -0.195 37.742 38.000 -0.105 0.000 1.051 118 I HN 0.115 nan 8.210 nan 0.000 0.409 119 L N 0.151 121.350 121.223 -0.040 0.000 2.083 119 L HA -0.245 4.094 4.340 -0.002 0.000 0.209 119 L C 2.719 179.581 176.870 -0.013 0.000 1.083 119 L CA 1.279 56.105 54.840 -0.024 0.000 0.752 119 L CB -0.693 41.353 42.059 -0.021 0.000 0.899 119 L HN 0.413 nan 8.230 nan 0.000 0.433 120 Q N 0.419 120.210 119.800 -0.015 0.000 2.050 120 Q HA -0.176 4.162 4.340 -0.002 0.000 0.202 120 Q C 2.255 178.252 176.000 -0.006 0.000 0.980 120 Q CA 2.083 57.881 55.803 -0.009 0.000 0.840 120 Q CB -0.150 28.582 28.738 -0.010 0.000 0.898 120 Q HN 0.367 nan 8.270 nan 0.000 0.424 121 V N 1.756 121.665 119.914 -0.009 0.000 2.252 121 V HA -0.311 3.808 4.120 -0.002 0.000 0.249 121 V C 2.657 178.754 176.094 0.005 0.000 1.056 121 V CA 1.888 64.186 62.300 -0.003 0.000 1.022 121 V CB -0.710 31.108 31.823 -0.008 0.000 0.641 121 V HN 0.342 nan 8.190 nan 0.000 0.445 122 L N -0.423 120.804 121.223 0.007 0.000 2.046 122 L HA -0.151 4.187 4.340 -0.002 0.000 0.208 122 L C 2.619 179.500 176.870 0.019 0.000 1.077 122 L CA 1.673 56.526 54.840 0.022 0.000 0.747 122 L CB -0.632 41.445 42.059 0.029 0.000 0.896 122 L HN 0.299 nan 8.230 nan 0.000 0.432 123 S N -0.430 115.276 115.700 0.011 0.000 2.355 123 S HA -0.163 4.306 4.470 -0.002 0.000 0.222 123 S C 1.537 176.142 174.600 0.008 0.000 1.031 123 S CA 1.237 59.442 58.200 0.009 0.000 0.993 123 S CB -0.231 62.972 63.200 0.004 0.000 0.859 123 S HN 0.413 nan 8.310 nan 0.000 0.453 124 D N 1.414 121.817 120.400 0.006 0.000 2.104 124 D HA -0.123 4.516 4.640 -0.002 0.000 0.194 124 D C 1.759 178.064 176.300 0.007 0.000 0.994 124 D CA 0.964 54.967 54.000 0.005 0.000 0.830 124 D CB -0.521 40.281 40.800 0.003 0.000 0.959 124 D HN 0.316 nan 8.370 nan 0.000 0.452 125 D N -0.492 119.914 120.400 0.011 0.000 2.084 125 D HA -0.159 4.480 4.640 -0.002 0.000 0.194 125 D C 1.685 177.993 176.300 0.012 0.000 0.990 125 D CA 2.304 56.311 54.000 0.013 0.000 0.826 125 D CB 0.114 40.925 40.800 0.019 0.000 0.971 125 D HN 0.334 nan 8.370 nan 0.000 0.453 126 G N -0.341 108.467 108.800 0.014 0.000 2.268 126 G HA2 -0.198 3.760 3.960 -0.002 0.000 0.240 126 G HA3 -0.198 3.760 3.960 -0.002 0.000 0.240 126 G C 0.607 175.514 174.900 0.013 0.000 1.010 126 G CA 0.853 45.961 45.100 0.012 0.000 0.618 126 G HN 0.817 nan 8.290 nan 0.000 0.516 127 G N -0.362 108.447 108.800 0.015 0.000 3.211 127 G HA2 0.749 4.708 3.960 -0.002 0.000 0.262 127 G HA3 0.749 4.708 3.960 -0.002 0.000 0.262 127 G C -3.102 171.810 174.900 0.019 0.000 1.352 127 G CA -0.840 44.268 45.100 0.012 0.000 1.004 127 G HN 0.174 nan 8.290 nan 0.000 0.559 128 P HA 0.354 nan 4.420 nan 0.000 0.271 128 P C -0.659 176.657 177.300 0.028 0.000 1.226 128 P CA -0.167 62.939 63.100 0.009 0.000 0.765 128 P CB 1.295 32.985 31.700 -0.018 0.000 0.835 129 V N 4.884 124.836 119.914 0.063 0.000 2.495 129 V HA 0.290 4.409 4.120 -0.002 0.000 0.298 129 V C 0.398 176.563 176.094 0.118 0.000 1.031 129 V CA -0.913 61.435 62.300 0.081 0.000 0.871 129 V CB 1.824 33.700 31.823 0.088 0.000 0.988 129 V HN 0.372 nan 8.190 nan 0.000 0.432 130 K N 2.450 122.904 120.400 0.089 0.000 2.237 130 K HA 0.266 4.585 4.320 -0.002 0.000 0.270 130 K C 1.009 177.696 176.600 0.146 0.000 1.015 130 K CA -0.321 56.029 56.287 0.105 0.000 0.949 130 K CB 1.490 34.027 32.500 0.062 0.000 0.976 130 K HN 0.595 nan 8.250 nan 0.000 0.472 131 I N 2.725 123.411 120.570 0.194 0.000 2.248 131 I HA -0.219 3.950 4.170 -0.002 0.000 0.248 131 I C 1.833 178.001 176.117 0.086 0.000 1.107 131 I CA 2.026 63.426 61.300 0.166 0.000 1.373 131 I CB -0.578 37.544 38.000 0.203 0.000 1.055 131 I HN 0.850 nan 8.210 nan 0.000 0.418 132 G N -0.717 108.127 108.800 0.074 0.000 2.422 132 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.218 132 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.218 132 G C 1.538 176.460 174.900 0.037 0.000 1.146 132 G CA 0.802 45.931 45.100 0.048 0.000 0.769 132 G HN 0.553 nan 8.290 nan 0.000 0.547 133 Q N -0.315 119.510 119.800 0.042 0.000 2.167 133 Q HA 0.113 4.452 4.340 -0.002 0.000 0.202 133 Q C 2.602 178.617 176.000 0.024 0.000 0.970 133 Q CA 0.575 56.397 55.803 0.032 0.000 0.855 133 Q CB -0.187 28.572 28.738 0.036 0.000 0.911 133 Q HN 0.438 nan 8.270 nan 0.000 0.438 134 L N -0.085 121.154 121.223 0.027 0.000 2.093 134 L HA -0.164 4.174 4.340 -0.002 0.000 0.208 134 L C 2.311 179.177 176.870 -0.006 0.000 1.085 134 L CA 0.593 55.435 54.840 0.002 0.000 0.755 134 L CB -0.458 41.589 42.059 -0.020 0.000 0.904 134 L HN 0.080 nan 8.230 nan 0.000 0.435 135 V N 0.117 120.033 119.914 0.002 0.000 2.282 135 V HA -0.346 3.773 4.120 -0.002 0.000 0.249 135 V C 2.501 178.595 176.094 0.000 0.000 1.057 135 V CA 1.928 64.228 62.300 0.000 0.000 1.032 135 V CB -0.611 31.218 31.823 0.009 0.000 0.645 135 V HN 0.442 nan 8.190 nan 0.000 0.447 136 K N -0.353 120.050 120.400 0.005 0.000 2.057 136 K HA -0.161 4.158 4.320 -0.002 0.000 0.207 136 K C 2.308 178.908 176.600 0.000 0.000 1.049 136 K CA 1.100 57.390 56.287 0.004 0.000 0.931 136 K CB -0.197 32.307 32.500 0.007 0.000 0.714 136 K HN 0.302 nan 8.250 nan 0.000 0.440 137 K N 0.204 120.603 120.400 -0.001 0.000 2.116 137 K HA -0.024 4.294 4.320 -0.002 0.000 0.203 137 K C 2.010 178.605 176.600 -0.009 0.000 1.052 137 K CA 0.964 57.249 56.287 -0.003 0.000 0.952 137 K CB -0.002 32.496 32.500 -0.002 0.000 0.729 137 K HN 0.200 nan 8.250 nan 0.000 0.446 138 C N 0.139 119.431 119.300 -0.014 0.000 2.735 138 C HA 0.165 4.624 4.460 -0.002 0.000 0.271 138 C C 0.490 175.470 174.990 -0.016 0.000 1.281 138 C CA -0.394 58.612 59.018 -0.020 0.000 1.719 138 C CB -0.352 27.369 27.740 -0.032 0.000 2.024 138 C HN 0.528 nan 8.230 nan 0.000 0.566 139 Q N 0.028 119.821 119.800 -0.011 0.000 2.478 139 Q HA -0.158 4.181 4.340 -0.002 0.000 0.286 139 Q C -0.430 175.564 176.000 -0.010 0.000 1.299 139 Q CA 0.623 56.420 55.803 -0.008 0.000 0.826 139 Q CB -1.742 26.992 28.738 -0.007 0.000 1.199 139 Q HN 0.743 nan 8.270 nan 0.000 0.451 140 V N -5.379 114.528 119.914 -0.012 0.000 3.114 140 V HA 0.839 4.958 4.120 -0.002 0.000 0.308 140 V C -2.715 173.373 176.094 -0.010 0.000 1.168 140 V CA -2.611 59.681 62.300 -0.013 0.000 1.015 140 V CB 2.166 33.977 31.823 -0.020 0.000 1.050 140 V HN -0.105 nan 8.190 nan 0.000 0.433 141 P HA 0.231 nan 4.420 nan 0.000 0.270 141 P C 0.842 178.141 177.300 -0.001 0.000 1.223 141 P CA -0.061 63.038 63.100 -0.001 0.000 0.785 141 P CB 0.815 32.515 31.700 0.001 0.000 0.923 142 K N 2.703 123.109 120.400 0.010 0.000 2.032 142 K HA -0.214 4.105 4.320 -0.002 0.000 0.209 142 K C 1.886 178.499 176.600 0.022 0.000 1.048 142 K CA 2.046 58.345 56.287 0.021 0.000 0.927 142 K CB -0.913 31.611 32.500 0.041 0.000 0.712 142 K HN 0.502 nan 8.250 nan 0.000 0.441 143 K N -0.546 119.868 120.400 0.023 0.000 2.044 143 K HA -0.168 4.151 4.320 -0.002 0.000 0.210 143 K C 2.229 178.835 176.600 0.011 0.000 1.049 143 K CA 2.232 58.534 56.287 0.024 0.000 0.927 143 K CB -0.598 31.912 32.500 0.016 0.000 0.713 143 K HN 0.458 nan 8.250 nan 0.000 0.443 144 T N 1.948 116.500 114.554 -0.003 0.000 2.720 144 T HA -0.128 4.220 4.350 -0.002 0.000 0.268 144 T C 1.826 176.504 174.700 -0.038 0.000 1.037 144 T CA 1.311 63.401 62.100 -0.016 0.000 1.144 144 T CB -0.110 68.747 68.868 -0.018 0.000 0.864 144 T HN 0.173 nan 8.240 nan 0.000 0.444 145 L N 0.974 122.167 121.223 -0.052 0.000 2.027 145 L HA -0.100 4.239 4.340 -0.002 0.000 0.206 145 L C 2.628 179.406 176.870 -0.152 0.000 1.074 145 L CA 1.009 55.782 54.840 -0.111 0.000 0.745 145 L CB -0.534 41.454 42.059 -0.118 0.000 0.898 145 L HN 0.202 nan 8.230 nan 0.000 0.433 146 N N -0.125 118.538 118.700 -0.063 0.000 2.166 146 N HA -0.183 4.556 4.740 -0.002 0.000 0.186 146 N C 1.847 177.422 175.510 0.108 0.000 1.019 146 N CA 1.069 54.140 53.050 0.036 0.000 0.856 146 N CB -0.168 38.460 38.487 0.235 0.000 0.993 146 N HN 0.448 nan 8.380 nan 0.000 0.426 147 Q N 0.170 119.998 119.800 0.045 0.000 2.096 147 Q HA -0.089 4.249 4.340 -0.002 0.000 0.204 147 Q C 2.073 178.077 176.000 0.008 0.000 0.982 147 Q CA 1.314 57.141 55.803 0.041 0.000 0.850 147 Q CB -0.067 28.677 28.738 0.010 0.000 0.901 147 Q HN 0.174 nan 8.270 nan 0.000 0.422 148 V N 0.910 120.789 119.914 -0.060 0.000 2.323 148 V HA -0.224 3.895 4.120 -0.002 0.000 0.244 148 V C 2.222 178.208 176.094 -0.179 0.000 1.041 148 V CA 1.362 63.603 62.300 -0.098 0.000 1.025 148 V CB -0.565 31.190 31.823 -0.113 0.000 0.656 148 V HN 0.311 nan 8.190 nan 0.000 0.451 149 L N -1.273 119.736 121.223 -0.358 0.000 2.013 149 L HA -0.247 4.092 4.340 -0.002 0.000 0.212 149 L C 2.549 179.083 176.870 -0.560 0.000 1.073 149 L CA 2.046 56.449 54.840 -0.729 0.000 0.753 149 L CB -0.653 40.477 42.059 -1.548 0.000 0.890 149 L HN 0.305 nan 8.230 nan 0.000 0.432 150 Y N -0.777 119.395 120.300 -0.214 0.000 2.293 150 Y HA -0.182 4.367 4.550 -0.002 0.000 0.291 150 Y C 2.786 178.696 175.900 0.017 0.000 1.137 150 Y CA 1.124 59.237 58.100 0.022 0.000 1.202 150 Y CB -0.277 38.228 38.460 0.075 0.000 0.990 150 Y HN 0.066 nan 8.280 nan 0.000 0.537 151 R N 0.374 120.928 120.500 0.090 0.000 2.062 151 R HA -0.143 4.196 4.340 -0.002 0.000 0.231 151 R C 2.043 178.360 176.300 0.027 0.000 1.136 151 R CA 1.408 57.541 56.100 0.054 0.000 0.948 151 R CB -0.528 29.784 30.300 0.020 0.000 0.845 151 R HN 0.332 nan 8.270 nan 0.000 0.430 152 L N 1.082 122.290 121.223 -0.024 0.000 2.081 152 L HA -0.234 4.105 4.340 -0.002 0.000 0.212 152 L C 2.717 179.602 176.870 0.025 0.000 1.080 152 L CA 1.807 56.634 54.840 -0.022 0.000 0.754 152 L CB -0.497 41.520 42.059 -0.069 0.000 0.893 152 L HN 0.286 nan 8.230 nan 0.000 0.433 153 K N 0.879 121.313 120.400 0.057 0.000 2.097 153 K HA -0.230 4.088 4.320 -0.002 0.000 0.205 153 K C 2.213 178.877 176.600 0.106 0.000 1.050 153 K CA 1.462 57.825 56.287 0.127 0.000 0.938 153 K CB -0.036 32.603 32.500 0.233 0.000 0.718 153 K HN 0.089 nan 8.250 nan 0.000 0.442 154 K N 0.673 121.137 120.400 0.106 0.000 2.283 154 K HA -0.096 4.223 4.320 -0.002 0.000 0.202 154 K C 0.709 177.343 176.600 0.057 0.000 1.048 154 K CA 1.196 57.535 56.287 0.087 0.000 0.948 154 K CB 0.207 32.760 32.500 0.088 0.000 0.742 154 K HN 0.279 nan 8.250 nan 0.000 0.458 155 E N 0.512 120.740 120.200 0.047 0.000 2.437 155 E HA -0.035 4.314 4.350 -0.002 0.000 0.189 155 E C -0.626 175.992 176.600 0.031 0.000 1.054 155 E CA -0.064 56.355 56.400 0.032 0.000 0.874 155 E CB 0.365 30.078 29.700 0.021 0.000 1.011 155 E HN 0.217 nan 8.360 nan 0.000 0.474 156 D N 0.452 120.876 120.400 0.041 0.000 2.911 156 D HA -0.217 4.422 4.640 -0.002 0.000 0.227 156 D C 0.689 177.009 176.300 0.033 0.000 1.164 156 D CA 0.655 54.677 54.000 0.037 0.000 0.782 156 D CB -0.588 40.229 40.800 0.028 0.000 1.094 156 D HN 0.306 nan 8.370 nan 0.000 0.425 157 R N -0.862 119.659 120.500 0.034 0.000 2.308 157 R HA 0.204 4.542 4.340 -0.002 0.000 0.202 157 R C 0.971 177.293 176.300 0.035 0.000 0.898 157 R CA 0.491 56.606 56.100 0.025 0.000 1.046 157 R CB 1.108 31.415 30.300 0.012 0.000 1.026 157 R HN 0.281 nan 8.270 nan 0.000 0.512 158 V N -2.551 117.402 119.914 0.064 0.000 3.202 158 V HA 0.709 4.827 4.120 -0.002 0.000 0.306 158 V C -0.613 175.563 176.094 0.137 0.000 1.283 158 V CA -1.084 61.281 62.300 0.108 0.000 1.065 158 V CB 2.092 33.997 31.823 0.136 0.000 1.079 158 V HN 0.130 nan 8.190 nan 0.000 0.448 159 S N -0.255 115.531 115.700 0.144 0.000 2.627 159 S HA 0.800 5.269 4.470 -0.002 0.000 0.283 159 S C -0.601 173.959 174.600 -0.067 0.000 1.127 159 S CA -0.230 57.998 58.200 0.047 0.000 0.863 159 S CB 1.788 64.988 63.200 0.000 0.000 1.121 159 S HN 1.665 nan 8.310 nan 0.000 0.479 160 S N 2.013 117.541 115.700 -0.287 0.000 2.399 160 S HA 0.468 4.937 4.470 -0.002 0.000 0.215 160 S C -1.731 172.658 174.600 -0.351 0.000 1.456 160 S CA -1.545 56.282 58.200 -0.622 0.000 1.199 160 S CB 0.663 63.226 63.200 -1.061 0.000 1.063 160 S HN 0.672 nan 8.310 nan 0.000 0.476 161 P HA 0.089 nan 4.420 nan 0.000 0.226 161 P C 0.032 177.238 177.300 -0.156 0.000 1.153 161 P CA 0.697 63.705 63.100 -0.154 0.000 0.777 161 P CB 0.444 32.080 31.700 -0.106 0.000 0.794 162 E N -0.514 119.556 120.200 -0.216 0.000 2.429 162 E HA 0.350 4.699 4.350 -0.002 0.000 0.276 162 E C -2.818 173.634 176.600 -0.247 0.000 0.953 162 E CA -2.692 53.601 56.400 -0.179 0.000 0.787 162 E CB 2.605 32.226 29.700 -0.133 0.000 1.307 162 E HN -0.060 nan 8.360 nan 0.000 0.458 163 P HA 0.008 nan 4.420 nan 0.000 0.267 163 P C -0.271 176.950 177.300 -0.131 0.000 1.205 163 P CA 0.619 63.639 63.100 -0.135 0.000 0.765 163 P CB 0.815 32.484 31.700 -0.052 0.000 0.828 164 A N 1.863 124.608 122.820 -0.125 0.000 2.826 164 A HA -0.155 4.164 4.320 -0.002 0.000 0.274 164 A C 0.350 177.891 177.584 -0.072 0.000 1.443 164 A CA 1.445 53.504 52.037 0.037 0.000 0.833 164 A CB -2.678 16.394 19.000 0.119 0.000 1.023 164 A HN 0.565 nan 8.150 nan 0.000 0.600 165 T N -1.154 113.137 114.554 -0.438 0.000 2.861 165 T HA 0.606 4.955 4.350 -0.002 0.000 0.287 165 T C -0.645 173.666 174.700 -0.649 0.000 1.003 165 T CA -0.192 61.718 62.100 -0.318 0.000 0.977 165 T CB 1.073 69.825 68.868 -0.193 0.000 0.996 165 T HN 0.531 nan 8.240 nan 0.000 0.448 166 W N 1.441 122.711 121.300 -0.050 0.000 2.936 166 W HA 0.658 5.317 4.660 -0.000 0.000 0.338 166 W C 0.138 176.629 176.519 -0.047 0.000 1.121 166 W CA -0.611 56.695 57.345 -0.065 0.000 1.209 166 W CB 1.782 31.191 29.460 -0.085 0.000 1.420 166 W HN 0.805 nan 8.180 nan 0.000 0.516 167 S N 1.063 116.867 115.700 0.173 0.000 2.671 167 S HA 0.640 5.109 4.470 -0.002 0.000 0.277 167 S C -1.246 173.409 174.600 0.090 0.000 1.165 167 S CA -0.935 57.323 58.200 0.096 0.000 0.822 167 S CB 1.303 64.525 63.200 0.036 0.000 1.150 167 S HN 0.334 nan 8.310 nan 0.000 0.479 168 I N 2.101 122.704 120.570 0.055 0.000 2.529 168 I HA 0.561 4.730 4.170 -0.002 0.000 0.284 168 I C 1.289 177.427 176.117 0.035 0.000 1.082 168 I CA 1.814 63.139 61.300 0.042 0.000 1.406 168 I CB 0.148 38.163 38.000 0.026 0.000 1.405 168 I HN 1.322 nan 8.210 nan 0.000 0.548 169 G N 0.000 108.821 108.800 0.036 0.000 5.446 169 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 169 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 169 G CA 0.000 45.117 45.100 0.029 0.000 0.502 169 G HN 0.000 nan 8.290 nan 0.000 0.925