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 2heo_1_A DATA FIRST_RESID 112 DATA SEQUENCE DNLEQKILQV LSDDGGPVAI FQLVKKCQVP KKTLNQVLYR LKKEDRVSSP DATA SEQUENCE SPKYWSIGG 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 112 D HA 0.000 nan 4.640 nan 0.000 0.175 112 D C 0.000 176.285 176.300 -0.025 0.000 2.045 112 D CA 0.000 53.987 54.000 -0.022 0.000 0.868 112 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 113 N N 0.079 118.765 118.700 -0.024 0.000 2.094 113 N HA -0.077 4.663 4.740 0.000 0.000 0.191 113 N C 1.862 177.352 175.510 -0.033 0.000 1.023 113 N CA 2.053 55.088 53.050 -0.026 0.000 0.857 113 N CB -0.338 38.135 38.487 -0.024 0.000 1.013 113 N HN 0.465 nan 8.380 nan 0.000 0.426 114 L N 1.524 122.724 121.223 -0.038 0.000 2.046 114 L HA -0.073 4.267 4.340 0.000 0.000 0.208 114 L C 2.231 179.066 176.870 -0.058 0.000 1.077 114 L CA 1.783 56.593 54.840 -0.049 0.000 0.747 114 L CB -0.835 41.193 42.059 -0.053 0.000 0.896 114 L HN 0.293 nan 8.230 nan 0.000 0.432 115 E N -0.951 119.218 120.200 -0.053 0.000 2.085 115 E HA -0.351 3.999 4.350 0.000 0.000 0.194 115 E C 2.106 178.677 176.600 -0.048 0.000 0.994 115 E CA 1.519 57.886 56.400 -0.056 0.000 0.801 115 E CB -0.120 29.554 29.700 -0.044 0.000 0.743 115 E HN 0.656 nan 8.360 nan 0.000 0.453 116 Q N 1.201 120.979 119.800 -0.037 0.000 2.020 116 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 116 Q C 1.918 177.898 176.000 -0.033 0.000 0.982 116 Q CA 2.166 57.951 55.803 -0.030 0.000 0.838 116 Q CB -0.117 28.606 28.738 -0.024 0.000 0.899 116 Q HN 0.149 nan 8.270 nan 0.000 0.423 117 K N 0.040 120.417 120.400 -0.038 0.000 2.032 117 K HA -0.121 4.199 4.320 0.000 0.000 0.209 117 K C 2.275 178.846 176.600 -0.049 0.000 1.048 117 K CA 1.666 57.928 56.287 -0.041 0.000 0.927 117 K CB -0.391 32.082 32.500 -0.045 0.000 0.712 117 K HN 0.312 nan 8.250 nan 0.000 0.441 118 I N 1.419 121.950 120.570 -0.065 0.000 2.118 118 I HA -0.338 3.832 4.170 0.000 0.000 0.241 118 I C 2.371 178.453 176.117 -0.058 0.000 1.070 118 I CA 1.463 62.714 61.300 -0.082 0.000 1.327 118 I CB -0.381 37.546 38.000 -0.121 0.000 1.034 118 I HN 0.126 nan 8.210 nan 0.000 0.405 119 L N -0.281 120.914 121.223 -0.047 0.000 2.083 119 L HA -0.242 4.098 4.340 0.000 0.000 0.209 119 L C 2.586 179.447 176.870 -0.015 0.000 1.083 119 L CA 1.137 55.961 54.840 -0.026 0.000 0.752 119 L CB -0.488 41.558 42.059 -0.022 0.000 0.899 119 L HN 0.248 nan 8.230 nan 0.000 0.433 120 Q N -0.472 119.316 119.800 -0.019 0.000 2.119 120 Q HA -0.148 4.192 4.340 0.000 0.000 0.201 120 Q C 2.259 178.253 176.000 -0.010 0.000 0.972 120 Q CA 1.763 57.558 55.803 -0.013 0.000 0.847 120 Q CB -0.214 28.514 28.738 -0.016 0.000 0.903 120 Q HN 0.570 nan 8.270 nan 0.000 0.433 121 V N -2.490 117.414 119.914 -0.016 0.000 2.453 121 V HA -0.138 3.982 4.120 0.000 0.000 0.247 121 V C 1.992 178.090 176.094 0.005 0.000 1.048 121 V CA 1.269 63.562 62.300 -0.012 0.000 1.049 121 V CB -0.784 31.024 31.823 -0.026 0.000 0.672 121 V HN 0.246 nan 8.190 nan 0.000 0.457 122 L N 0.741 121.970 121.223 0.009 0.000 2.056 122 L HA -0.106 4.234 4.340 0.000 0.000 0.207 122 L C 2.889 179.777 176.870 0.030 0.000 1.078 122 L CA 1.924 56.783 54.840 0.033 0.000 0.749 122 L CB -0.648 41.435 42.059 0.040 0.000 0.901 122 L HN 0.355 nan 8.230 nan 0.000 0.433 123 S N -0.332 115.378 115.700 0.017 0.000 2.356 123 S HA -0.186 4.284 4.470 0.000 0.000 0.223 123 S C 1.510 176.118 174.600 0.014 0.000 1.032 123 S CA 1.408 59.617 58.200 0.015 0.000 1.005 123 S CB -0.317 62.887 63.200 0.008 0.000 0.867 123 S HN 0.408 nan 8.310 nan 0.000 0.449 124 D N 1.066 121.472 120.400 0.010 0.000 2.218 124 D HA -0.088 4.552 4.640 0.000 0.000 0.204 124 D C 1.668 177.977 176.300 0.014 0.000 0.976 124 D CA 0.825 54.831 54.000 0.009 0.000 0.853 124 D CB -0.226 40.576 40.800 0.004 0.000 0.939 124 D HN 0.386 nan 8.370 nan 0.000 0.481 125 D N -0.901 119.512 120.400 0.021 0.000 2.197 125 D HA -0.048 4.592 4.640 0.000 0.000 0.212 125 D C 1.643 177.961 176.300 0.029 0.000 0.963 125 D CA 1.578 55.595 54.000 0.029 0.000 0.864 125 D CB 0.388 41.212 40.800 0.041 0.000 1.009 125 D HN 0.256 nan 8.370 nan 0.000 0.479 126 G N 0.109 108.928 108.800 0.032 0.000 2.199 126 G HA2 -0.167 3.793 3.960 0.000 0.000 0.254 126 G HA3 -0.167 3.793 3.960 0.000 0.000 0.254 126 G C 0.599 175.518 174.900 0.033 0.000 0.982 126 G CA 0.746 45.864 45.100 0.029 0.000 0.632 126 G HN 0.810 nan 8.290 nan 0.000 0.529 127 G N -0.747 108.079 108.800 0.043 0.000 3.135 127 G HA2 0.771 4.731 3.960 0.000 0.000 0.278 127 G HA3 0.771 4.731 3.960 0.000 0.000 0.278 127 G C -3.157 171.788 174.900 0.076 0.000 1.302 127 G CA -0.682 44.445 45.100 0.045 0.000 0.880 127 G HN 0.169 nan 8.290 nan 0.000 0.574 128 P HA 0.412 nan 4.420 nan 0.000 0.271 128 P C -0.767 176.669 177.300 0.228 0.000 1.216 128 P CA -0.198 62.991 63.100 0.149 0.000 0.776 128 P CB 1.461 33.211 31.700 0.084 0.000 0.881 129 V N 2.522 122.600 119.914 0.274 0.000 2.577 129 V HA 0.567 4.687 4.120 0.000 0.000 0.303 129 V C 0.191 176.368 176.094 0.138 0.000 1.042 129 V CA -1.023 61.403 62.300 0.209 0.000 0.872 129 V CB 1.676 33.583 31.823 0.141 0.000 0.998 129 V HN 0.655 nan 8.190 nan 0.000 0.423 130 A N 3.522 126.314 122.820 -0.046 0.000 2.425 130 A HA 0.442 4.762 4.320 0.000 0.000 0.249 130 A C 1.175 178.720 177.584 -0.065 0.000 1.084 130 A CA -0.038 51.768 52.037 -0.385 0.000 0.781 130 A CB 0.103 18.867 19.000 -0.394 0.000 1.019 130 A HN 0.964 nan 8.150 nan 0.000 0.490 131 I N 1.604 122.172 120.570 -0.003 0.000 2.194 131 I HA -0.264 3.906 4.170 0.000 0.000 0.246 131 I C 1.813 177.975 176.117 0.074 0.000 1.093 131 I CA 1.925 63.281 61.300 0.093 0.000 1.355 131 I CB -0.269 37.831 38.000 0.167 0.000 1.046 131 I HN 0.788 nan 8.210 nan 0.000 0.413 132 F N 0.650 120.570 119.950 -0.051 0.000 2.269 132 F HA -0.211 4.316 4.527 0.000 0.000 0.301 132 F C 2.363 178.147 175.800 -0.026 0.000 1.082 132 F CA 1.350 59.331 58.000 -0.033 0.000 1.360 132 F CB -0.307 38.675 39.000 -0.030 0.000 1.041 132 F HN 0.155 nan 8.300 nan 0.000 0.512 133 Q N 0.370 120.156 119.800 -0.023 0.000 2.119 133 Q HA -0.125 4.215 4.340 0.000 0.000 0.201 133 Q C 2.447 178.361 176.000 -0.145 0.000 0.972 133 Q CA 1.511 57.258 55.803 -0.093 0.000 0.847 133 Q CB -0.632 28.107 28.738 0.002 0.000 0.903 133 Q HN 0.474 nan 8.270 nan 0.000 0.433 134 L N -0.258 120.902 121.223 -0.106 0.000 2.093 134 L HA -0.138 4.202 4.340 0.000 0.000 0.208 134 L C 2.404 179.176 176.870 -0.164 0.000 1.085 134 L CA 0.597 55.367 54.840 -0.117 0.000 0.755 134 L CB -0.628 41.367 42.059 -0.106 0.000 0.904 134 L HN -0.003 nan 8.230 nan 0.000 0.435 135 V N 0.079 119.863 119.914 -0.217 0.000 2.343 135 V HA -0.294 3.826 4.120 0.000 0.000 0.247 135 V C 2.491 178.404 176.094 -0.303 0.000 1.051 135 V CA 1.805 63.956 62.300 -0.249 0.000 1.036 135 V CB -0.539 31.123 31.823 -0.269 0.000 0.654 135 V HN 0.426 nan 8.190 nan 0.000 0.451 136 K N -0.348 119.791 120.400 -0.435 0.000 2.155 136 K HA -0.098 4.222 4.320 0.000 0.000 0.203 136 K C 2.242 178.730 176.600 -0.186 0.000 1.052 136 K CA 1.015 57.099 56.287 -0.338 0.000 0.948 136 K CB -0.092 32.178 32.500 -0.384 0.000 0.728 136 K HN 0.429 nan 8.250 nan 0.000 0.448 137 K N -0.065 120.239 120.400 -0.159 0.000 2.099 137 K HA 0.003 4.323 4.320 0.000 0.000 0.203 137 K C 2.107 178.654 176.600 -0.088 0.000 1.047 137 K CA 1.000 57.226 56.287 -0.102 0.000 0.963 137 K CB 0.135 32.586 32.500 -0.082 0.000 0.759 137 K HN 0.153 nan 8.250 nan 0.000 0.451 138 C N 0.765 120.007 119.300 -0.098 0.000 2.563 138 C HA 0.105 4.566 4.460 0.000 0.000 0.268 138 C C 0.441 175.385 174.990 -0.077 0.000 1.365 138 C CA -0.323 58.646 59.018 -0.082 0.000 1.754 138 C CB -0.556 27.132 27.740 -0.086 0.000 1.932 138 C HN 0.534 nan 8.230 nan 0.000 0.536 139 Q N 0.004 119.749 119.800 -0.092 0.000 2.463 139 Q HA -0.156 4.184 4.340 0.000 0.000 0.299 139 Q C -0.396 175.569 176.000 -0.058 0.000 1.353 139 Q CA 0.556 56.313 55.803 -0.077 0.000 0.828 139 Q CB -1.804 26.898 28.738 -0.061 0.000 1.157 139 Q HN 0.764 nan 8.270 nan 0.000 0.436 140 V N -4.952 114.925 119.914 -0.062 0.000 3.078 140 V HA 0.835 4.955 4.120 0.000 0.000 0.311 140 V C -2.573 173.498 176.094 -0.038 0.000 1.138 140 V CA -2.702 59.571 62.300 -0.045 0.000 1.007 140 V CB 2.036 33.830 31.823 -0.047 0.000 1.045 140 V HN -0.094 nan 8.190 nan 0.000 0.432 141 P HA 0.185 nan 4.420 nan 0.000 0.269 141 P C 0.596 177.895 177.300 -0.001 0.000 1.217 141 P CA -0.127 62.973 63.100 0.000 0.000 0.783 141 P CB 0.555 32.259 31.700 0.006 0.000 0.898 142 K N 2.294 122.710 120.400 0.027 0.000 2.113 142 K HA -0.250 4.070 4.320 0.000 0.000 0.208 142 K C 1.804 178.421 176.600 0.027 0.000 1.047 142 K CA 1.775 58.084 56.287 0.036 0.000 0.928 142 K CB -0.113 32.434 32.500 0.079 0.000 0.716 142 K HN 0.269 nan 8.250 nan 0.000 0.446 143 K N -0.247 120.167 120.400 0.024 0.000 2.057 143 K HA -0.116 4.205 4.320 0.000 0.000 0.207 143 K C 1.747 178.349 176.600 0.004 0.000 1.049 143 K CA 1.953 58.252 56.287 0.020 0.000 0.931 143 K CB -0.087 32.420 32.500 0.013 0.000 0.714 143 K HN 0.114 nan 8.250 nan 0.000 0.440 144 T N 1.838 116.386 114.554 -0.010 0.000 2.746 144 T HA -0.106 4.244 4.350 0.000 0.000 0.267 144 T C 1.803 176.473 174.700 -0.049 0.000 1.039 144 T CA 1.402 63.486 62.100 -0.026 0.000 1.142 144 T CB -0.151 68.700 68.868 -0.028 0.000 0.866 144 T HN 0.145 nan 8.240 nan 0.000 0.444 145 L N 1.108 122.291 121.223 -0.066 0.000 1.994 145 L HA -0.119 4.221 4.340 0.000 0.000 0.208 145 L C 2.656 179.432 176.870 -0.157 0.000 1.071 145 L CA 1.085 55.847 54.840 -0.130 0.000 0.745 145 L CB -0.648 41.323 42.059 -0.147 0.000 0.892 145 L HN 0.179 nan 8.230 nan 0.000 0.431 146 N N -0.143 118.525 118.700 -0.053 0.000 2.149 146 N HA -0.199 4.542 4.740 0.000 0.000 0.188 146 N C 1.883 177.474 175.510 0.135 0.000 1.019 146 N CA 1.159 54.255 53.050 0.077 0.000 0.857 146 N CB -0.219 38.423 38.487 0.258 0.000 0.997 146 N HN 0.451 nan 8.380 nan 0.000 0.426 147 Q N 0.162 119.993 119.800 0.050 0.000 2.061 147 Q HA -0.091 4.249 4.340 0.000 0.000 0.204 147 Q C 2.084 178.093 176.000 0.014 0.000 0.984 147 Q CA 1.309 57.136 55.803 0.041 0.000 0.846 147 Q CB -0.074 28.668 28.738 0.006 0.000 0.902 147 Q HN 0.175 nan 8.270 nan 0.000 0.421 148 V N 0.924 120.805 119.914 -0.054 0.000 2.307 148 V HA -0.235 3.885 4.120 0.000 0.000 0.245 148 V C 2.202 178.204 176.094 -0.154 0.000 1.045 148 V CA 1.421 63.667 62.300 -0.090 0.000 1.024 148 V CB -0.478 31.275 31.823 -0.115 0.000 0.651 148 V HN 0.312 nan 8.190 nan 0.000 0.449 149 L N -1.538 119.491 121.223 -0.324 0.000 2.046 149 L HA -0.197 4.143 4.340 0.000 0.000 0.208 149 L C 2.457 179.081 176.870 -0.410 0.000 1.077 149 L CA 1.833 56.271 54.840 -0.671 0.000 0.747 149 L CB -0.556 40.522 42.059 -1.636 0.000 0.896 149 L HN 0.302 nan 8.230 nan 0.000 0.432 150 Y N -0.567 119.658 120.300 -0.125 0.000 2.373 150 Y HA -0.096 4.454 4.550 0.000 0.000 0.293 150 Y C 2.688 178.626 175.900 0.063 0.000 1.129 150 Y CA 0.900 59.061 58.100 0.101 0.000 1.226 150 Y CB -0.073 38.460 38.460 0.122 0.000 1.000 150 Y HN 0.011 nan 8.280 nan 0.000 0.549 151 R N -0.417 120.160 120.500 0.128 0.000 2.093 151 R HA -0.051 4.289 4.340 0.000 0.000 0.224 151 R C 2.045 178.373 176.300 0.047 0.000 1.101 151 R CA 0.994 57.141 56.100 0.078 0.000 0.979 151 R CB -0.444 29.881 30.300 0.042 0.000 0.877 151 R HN 0.347 nan 8.270 nan 0.000 0.441 152 L N 0.891 122.117 121.223 0.005 0.000 2.083 152 L HA -0.177 4.163 4.340 0.000 0.000 0.209 152 L C 2.631 179.530 176.870 0.048 0.000 1.083 152 L CA 1.350 56.192 54.840 0.003 0.000 0.752 152 L CB -0.392 41.641 42.059 -0.043 0.000 0.899 152 L HN 0.140 nan 8.230 nan 0.000 0.433 153 K N 0.714 121.176 120.400 0.104 0.000 2.097 153 K HA -0.243 4.078 4.320 0.000 0.000 0.206 153 K C 2.242 178.902 176.600 0.100 0.000 1.049 153 K CA 1.378 57.744 56.287 0.131 0.000 0.933 153 K CB 0.015 32.623 32.500 0.181 0.000 0.717 153 K HN 0.147 nan 8.250 nan 0.000 0.442 154 K N 0.975 121.438 120.400 0.106 0.000 2.097 154 K HA -0.153 4.167 4.320 0.000 0.000 0.206 154 K C 1.113 177.748 176.600 0.058 0.000 1.049 154 K CA 1.576 57.914 56.287 0.085 0.000 0.933 154 K CB 0.094 32.648 32.500 0.089 0.000 0.717 154 K HN 0.229 nan 8.250 nan 0.000 0.442 155 E N 0.505 120.735 120.200 0.050 0.000 2.502 155 E HA -0.064 4.286 4.350 0.000 0.000 0.194 155 E C -0.521 176.100 176.600 0.034 0.000 1.062 155 E CA 0.178 56.599 56.400 0.035 0.000 0.867 155 E CB 0.193 29.909 29.700 0.027 0.000 0.888 155 E HN 0.297 nan 8.360 nan 0.000 0.510 156 D N 0.344 120.770 120.400 0.043 0.000 2.870 156 D HA -0.213 4.427 4.640 0.000 0.000 0.228 156 D C 0.752 177.074 176.300 0.036 0.000 1.147 156 D CA 0.513 54.537 54.000 0.039 0.000 0.757 156 D CB -0.660 40.158 40.800 0.030 0.000 1.091 156 D HN 0.322 nan 8.370 nan 0.000 0.429 157 R N -0.459 120.064 120.500 0.038 0.000 2.282 157 R HA 0.137 4.477 4.340 0.000 0.000 0.195 157 R C 1.058 177.385 176.300 0.044 0.000 0.909 157 R CA 0.613 56.732 56.100 0.031 0.000 1.039 157 R CB 1.059 31.370 30.300 0.018 0.000 1.015 157 R HN 0.291 nan 8.270 nan 0.000 0.513 158 V N -2.084 117.872 119.914 0.071 0.000 3.130 158 V HA 0.666 4.786 4.120 0.000 0.000 0.310 158 V C -0.459 175.711 176.094 0.128 0.000 1.158 158 V CA -1.049 61.320 62.300 0.115 0.000 1.029 158 V CB 2.163 34.088 31.823 0.170 0.000 1.057 158 V HN 0.126 nan 8.190 nan 0.000 0.436 159 S N 0.511 116.282 115.700 0.118 0.000 2.638 159 S HA 0.775 5.246 4.470 0.000 0.000 0.302 159 S C -0.312 174.244 174.600 -0.073 0.000 1.096 159 S CA -0.271 57.946 58.200 0.029 0.000 0.953 159 S CB 1.655 64.853 63.200 -0.003 0.000 1.107 159 S HN 1.653 nan 8.310 nan 0.000 0.503 160 S N 1.299 116.827 115.700 -0.286 0.000 2.577 160 S HA 0.490 4.960 4.470 0.000 0.000 0.294 160 S C -2.038 172.374 174.600 -0.314 0.000 1.161 160 S CA -1.581 56.262 58.200 -0.594 0.000 1.143 160 S CB 0.329 62.859 63.200 -1.116 0.000 0.991 160 S HN 0.571 nan 8.310 nan 0.000 0.475 161 P HA -0.008 nan 4.420 nan 0.000 0.219 161 P C 0.049 177.265 177.300 -0.141 0.000 1.146 161 P CA 0.714 63.733 63.100 -0.135 0.000 0.808 161 P CB 0.151 31.786 31.700 -0.108 0.000 0.779 162 S N -4.790 110.821 115.700 -0.149 0.000 2.588 162 S HA 0.532 5.002 4.470 0.000 0.000 0.269 162 S C -3.261 171.301 174.600 -0.062 0.000 1.157 162 S CA -1.892 56.249 58.200 -0.098 0.000 0.824 162 S CB 1.095 64.222 63.200 -0.122 0.000 1.126 162 S HN -0.328 nan 8.310 nan 0.000 0.464 163 P HA 0.259 nan 4.420 nan 0.000 0.264 163 P C -0.144 177.206 177.300 0.083 0.000 1.183 163 P CA 0.471 63.577 63.100 0.009 0.000 0.763 163 P CB 0.145 31.874 31.700 0.048 0.000 0.807 164 K N -0.808 119.591 120.400 -0.001 0.000 3.609 164 K HA -0.199 4.121 4.320 0.000 0.000 0.277 164 K C -0.332 176.131 176.600 -0.229 0.000 1.196 164 K CA 1.058 57.338 56.287 -0.011 0.000 1.022 164 K CB -1.615 30.855 32.500 -0.050 0.000 1.292 164 K HN 0.406 nan 8.250 nan 0.000 0.484 165 Y N -0.598 119.530 120.300 -0.286 0.000 2.446 165 Y HA 0.523 5.073 4.550 0.000 0.000 0.338 165 Y C -0.143 175.371 175.900 -0.642 0.000 1.055 165 Y CA -0.562 57.389 58.100 -0.248 0.000 1.101 165 Y CB 1.110 39.481 38.460 -0.147 0.000 1.221 165 Y HN -0.002 nan 8.280 nan 0.000 0.460 166 W N 0.672 122.029 121.300 0.095 0.000 2.936 166 W HA 0.689 5.349 4.660 0.000 0.000 0.338 166 W C -0.585 175.954 176.519 0.033 0.000 1.121 166 W CA -0.688 56.667 57.345 0.017 0.000 1.209 166 W CB 2.258 31.693 29.460 -0.042 0.000 1.420 166 W HN 0.339 nan 8.180 nan 0.000 0.516 167 S N 1.920 117.756 115.700 0.226 0.000 2.541 167 S HA 0.553 5.023 4.470 0.000 0.000 0.271 167 S C -1.461 173.206 174.600 0.113 0.000 1.133 167 S CA -0.614 57.665 58.200 0.132 0.000 0.876 167 S CB 0.881 64.122 63.200 0.068 0.000 1.105 167 S HN 0.384 nan 8.310 nan 0.000 0.470 168 I N 3.570 124.188 120.570 0.079 0.000 2.634 168 I HA 0.573 4.743 4.170 0.000 0.000 0.284 168 I C 0.678 176.823 176.117 0.047 0.000 1.124 168 I CA 1.752 63.087 61.300 0.059 0.000 1.417 168 I CB 0.287 38.311 38.000 0.040 0.000 1.396 168 I HN 1.043 nan 8.210 nan 0.000 0.571 169 G N 3.904 112.730 108.800 0.043 0.000 2.777 169 G HA2 0.394 4.354 3.960 0.000 0.000 0.686 169 G HA3 0.394 4.354 3.960 0.000 0.000 0.686 169 G C -0.520 174.401 174.900 0.035 0.000 1.177 169 G CA -0.504 44.615 45.100 0.032 0.000 0.775 169 G HN 1.256 nan 8.290 nan 0.000 0.613 170 G N 0.000 108.818 108.800 0.030 0.000 0.000 170 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 170 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 170 G CA 0.000 45.117 45.100 0.028 0.000 0.000 170 G HN 0.000 nan 8.290 nan 0.000 0.000