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 2fyz_1_C DATA FIRST_RESID 123 DATA SEQUENCE SAVSLVQAQT NARAIAAMKN SIQATNRAVF EVKEGTQRLA IAVQAIQDHI DATA SEQUENCE NTIMNTQL 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 123 S HA 0.000 nan 4.470 nan 0.000 0.327 123 S C 0.000 174.600 174.600 -0.000 0.000 1.055 123 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 123 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 124 A N 1.626 124.446 122.820 -0.000 0.000 2.139 124 A HA 0.087 4.407 4.320 -0.000 0.000 0.221 124 A C 1.854 179.438 177.584 -0.000 0.000 1.159 124 A CA 2.121 54.158 52.037 -0.000 0.000 0.662 124 A CB -0.682 18.317 19.000 -0.000 0.000 0.796 124 A HN 0.628 nan 8.150 nan 0.000 0.463 125 V N 0.070 119.984 119.914 -0.000 0.000 2.374 125 V HA -0.139 3.981 4.120 -0.000 0.000 0.241 125 V C 2.788 178.882 176.094 0.000 0.000 1.034 125 V CA 1.816 64.116 62.300 0.000 0.000 1.037 125 V CB -0.916 30.907 31.823 0.000 0.000 0.682 125 V HN 0.725 nan 8.190 nan 0.000 0.463 126 S N 0.876 116.576 115.700 -0.000 0.000 2.440 126 S HA -0.210 4.260 4.470 -0.000 0.000 0.238 126 S C 1.889 176.489 174.600 -0.000 0.000 1.010 126 S CA 1.743 59.943 58.200 -0.000 0.000 0.972 126 S CB -0.629 62.571 63.200 -0.000 0.000 0.774 126 S HN 0.396 nan 8.310 nan 0.000 0.501 127 L N 2.059 123.282 121.223 -0.000 0.000 1.973 127 L HA 0.018 4.358 4.340 -0.000 0.000 0.208 127 L C 2.520 179.390 176.870 -0.000 0.000 1.073 127 L CA 1.638 56.478 54.840 -0.000 0.000 0.746 127 L CB -0.973 41.086 42.059 -0.000 0.000 0.891 127 L HN 0.193 nan 8.230 nan 0.000 0.433 128 V N -0.204 119.710 119.914 -0.000 0.000 2.282 128 V HA -0.376 3.744 4.120 -0.000 0.000 0.249 128 V C 2.648 178.742 176.094 -0.000 0.000 1.057 128 V CA 2.103 64.403 62.300 -0.000 0.000 1.032 128 V CB -0.901 30.922 31.823 -0.000 0.000 0.645 128 V HN 0.631 nan 8.190 nan 0.000 0.447 129 Q N 0.431 120.231 119.800 0.000 0.000 2.045 129 Q HA -0.208 4.132 4.340 -0.000 0.000 0.206 129 Q C 2.181 178.181 176.000 0.000 0.000 0.991 129 Q CA 2.537 58.340 55.803 0.000 0.000 0.851 129 Q CB -0.800 27.938 28.738 0.000 0.000 0.911 129 Q HN 0.608 nan 8.270 nan 0.000 0.418 130 A N 0.089 122.909 122.820 -0.000 0.000 1.883 130 A HA -0.294 4.026 4.320 -0.000 0.000 0.217 130 A C 2.032 179.616 177.584 -0.000 0.000 1.186 130 A CA 1.931 53.968 52.037 -0.000 0.000 0.624 130 A CB -0.735 18.265 19.000 -0.000 0.000 0.822 130 A HN 0.622 nan 8.150 nan 0.000 0.444 131 Q N -0.978 118.822 119.800 -0.000 0.000 2.050 131 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 131 Q C 2.215 178.215 176.000 -0.000 0.000 0.980 131 Q CA 1.907 57.709 55.803 -0.000 0.000 0.840 131 Q CB -0.627 28.111 28.738 -0.000 0.000 0.898 131 Q HN 0.641 nan 8.270 nan 0.000 0.424 132 T N 1.562 116.116 114.554 -0.000 0.000 2.684 132 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 132 T C 1.582 176.282 174.700 0.000 0.000 1.036 132 T CA 1.511 63.611 62.100 0.000 0.000 1.148 132 T CB -0.312 68.556 68.868 0.000 0.000 0.863 132 T HN 0.259 nan 8.240 nan 0.000 0.436 133 N N 1.431 120.131 118.700 0.000 0.000 2.166 133 N HA -0.013 4.727 4.740 -0.000 0.000 0.186 133 N C 2.111 177.621 175.510 0.000 0.000 1.019 133 N CA 1.264 54.314 53.050 0.000 0.000 0.856 133 N CB -0.652 37.835 38.487 0.000 0.000 0.993 133 N HN 0.438 nan 8.380 nan 0.000 0.426 134 A N 1.571 124.391 122.820 -0.000 0.000 1.883 134 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 134 A C 2.269 179.853 177.584 -0.000 0.000 1.186 134 A CA 1.279 53.316 52.037 -0.000 0.000 0.624 134 A CB -0.441 18.559 19.000 -0.001 0.000 0.822 134 A HN 0.226 nan 8.150 nan 0.000 0.444 135 R N -0.802 119.698 120.500 -0.000 0.000 2.115 135 R HA -0.025 4.315 4.340 -0.000 0.000 0.230 135 R C 2.468 178.768 176.300 -0.000 0.000 1.111 135 R CA 1.018 57.118 56.100 -0.000 0.000 0.976 135 R CB -0.398 29.902 30.300 -0.000 0.000 0.870 135 R HN 0.533 nan 8.270 nan 0.000 0.445 136 A N 1.280 124.101 122.820 0.000 0.000 1.902 136 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 136 A C 2.110 179.694 177.584 0.000 0.000 1.181 136 A CA 1.153 53.191 52.037 0.000 0.000 0.623 136 A CB -0.414 18.586 19.000 0.001 0.000 0.818 136 A HN 0.164 nan 8.150 nan 0.000 0.443 137 I N -0.217 120.353 120.570 0.000 0.000 2.226 137 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 137 I C 2.935 179.052 176.117 -0.000 0.000 1.100 137 I CA 1.002 62.302 61.300 0.000 0.000 1.374 137 I CB -0.313 37.687 38.000 -0.000 0.000 1.057 137 I HN 0.353 nan 8.210 nan 0.000 0.413 138 A N 0.742 123.562 122.820 -0.000 0.000 1.933 138 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 138 A C 2.534 180.117 177.584 -0.001 0.000 1.175 138 A CA 1.810 53.846 52.037 -0.001 0.000 0.628 138 A CB -0.736 18.263 19.000 -0.001 0.000 0.814 138 A HN 0.432 nan 8.150 nan 0.000 0.444 139 A N -0.712 122.108 122.820 -0.000 0.000 1.930 139 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 139 A C 2.218 179.802 177.584 0.001 0.000 1.175 139 A CA 1.638 53.675 52.037 0.000 0.000 0.627 139 A CB -0.482 18.518 19.000 0.001 0.000 0.815 139 A HN 0.504 nan 8.150 nan 0.000 0.443 140 M N -0.975 118.626 119.600 0.001 0.000 2.296 140 M HA -0.109 4.371 4.480 -0.000 0.000 0.265 140 M C 2.186 178.486 176.300 0.002 0.000 1.064 140 M CA 1.584 56.885 55.300 0.002 0.000 1.109 140 M CB -0.259 32.342 32.600 0.002 0.000 1.396 140 M HN 0.514 nan 8.290 nan 0.000 0.430 141 K N 0.634 121.035 120.400 0.000 0.000 2.025 141 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 141 K C 1.621 178.221 176.600 -0.001 0.000 1.049 141 K CA 1.377 57.664 56.287 -0.000 0.000 0.933 141 K CB 0.078 32.577 32.500 -0.002 0.000 0.714 141 K HN 0.243 nan 8.250 nan 0.000 0.438 142 N N 0.563 119.263 118.700 -0.001 0.000 2.120 142 N HA -0.169 4.571 4.740 -0.000 0.000 0.188 142 N C 1.842 177.353 175.510 0.002 0.000 1.024 142 N CA 1.352 54.401 53.050 -0.001 0.000 0.852 142 N CB -0.577 37.909 38.487 -0.000 0.000 1.003 142 N HN 0.188 nan 8.380 nan 0.000 0.424 143 S N 1.018 116.720 115.700 0.003 0.000 2.353 143 S HA -0.042 4.428 4.470 -0.000 0.000 0.222 143 S C 2.028 176.632 174.600 0.006 0.000 1.035 143 S CA 0.849 59.052 58.200 0.005 0.000 1.025 143 S CB -0.287 62.915 63.200 0.004 0.000 0.902 143 S HN 0.245 nan 8.310 nan 0.000 0.440 144 I N 1.088 121.661 120.570 0.005 0.000 2.286 144 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 144 I C 2.759 178.881 176.117 0.007 0.000 1.115 144 I CA 1.323 62.627 61.300 0.007 0.000 1.392 144 I CB -0.463 37.540 38.000 0.005 0.000 1.065 144 I HN 0.430 nan 8.210 nan 0.000 0.418 145 Q N 0.521 120.322 119.800 0.003 0.000 2.170 145 Q HA -0.152 4.188 4.340 -0.000 0.000 0.203 145 Q C 2.432 178.435 176.000 0.004 0.000 0.976 145 Q CA 1.594 57.397 55.803 -0.000 0.000 0.858 145 Q CB -0.171 28.564 28.738 -0.006 0.000 0.907 145 Q HN 0.598 nan 8.270 nan 0.000 0.433 146 A N 0.111 122.935 122.820 0.008 0.000 1.898 146 A HA -0.106 4.214 4.320 -0.000 0.000 0.214 146 A C 2.195 179.793 177.584 0.022 0.000 1.183 146 A CA 1.466 53.511 52.037 0.014 0.000 0.622 146 A CB -0.633 18.374 19.000 0.011 0.000 0.824 146 A HN 0.253 nan 8.150 nan 0.000 0.444 147 T N 1.030 115.596 114.554 0.020 0.000 2.746 147 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 147 T C 1.822 176.544 174.700 0.037 0.000 1.039 147 T CA 1.563 63.678 62.100 0.025 0.000 1.142 147 T CB -0.402 68.478 68.868 0.019 0.000 0.866 147 T HN 0.467 nan 8.240 nan 0.000 0.444 148 N N 1.032 119.753 118.700 0.034 0.000 2.120 148 N HA -0.083 4.657 4.740 -0.000 0.000 0.188 148 N C 2.413 177.972 175.510 0.082 0.000 1.024 148 N CA 1.602 54.681 53.050 0.048 0.000 0.852 148 N CB -0.511 37.992 38.487 0.027 0.000 1.003 148 N HN 0.516 nan 8.380 nan 0.000 0.424 149 R N 0.989 121.527 120.500 0.064 0.000 2.096 149 R HA 0.171 4.511 4.340 -0.000 0.000 0.235 149 R C 2.286 178.673 176.300 0.144 0.000 1.127 149 R CA 1.628 57.786 56.100 0.097 0.000 0.968 149 R CB -1.428 28.902 30.300 0.051 0.000 0.861 149 R HN 0.371 nan 8.270 nan 0.000 0.440 150 A N 0.413 123.287 122.820 0.089 0.000 1.873 150 A HA 0.023 4.343 4.320 -0.000 0.000 0.215 150 A C 2.576 180.203 177.584 0.070 0.000 1.186 150 A CA 1.620 53.699 52.037 0.070 0.000 0.616 150 A CB -0.507 18.518 19.000 0.042 0.000 0.823 150 A HN 0.336 nan 8.150 nan 0.000 0.442 151 V N -1.059 118.900 119.914 0.076 0.000 2.332 151 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 151 V C 2.307 178.443 176.094 0.070 0.000 1.055 151 V CA 2.201 64.538 62.300 0.061 0.000 1.038 151 V CB -1.004 30.858 31.823 0.064 0.000 0.651 151 V HN 0.638 nan 8.190 nan 0.000 0.450 152 F N 1.200 121.150 119.950 0.000 0.000 2.171 152 F HA -0.145 4.382 4.527 0.000 0.000 0.300 152 F C 2.407 178.207 175.800 0.000 0.000 1.090 152 F CA 1.729 59.729 58.000 0.000 0.000 1.293 152 F CB -0.118 38.882 39.000 0.000 0.000 1.013 152 F HN 0.135 nan 8.300 nan 0.000 0.486 153 E N 0.148 120.337 120.200 -0.019 0.000 2.106 153 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 153 E C 2.567 179.084 176.600 -0.138 0.000 0.984 153 E CA 1.295 57.640 56.400 -0.092 0.000 0.806 153 E CB -0.825 28.894 29.700 0.033 0.000 0.750 153 E HN 0.354 nan 8.360 nan 0.000 0.458 154 V N 2.482 122.343 119.914 -0.088 0.000 2.358 154 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 154 V C 2.555 178.576 176.094 -0.121 0.000 1.047 154 V CA 1.609 63.863 62.300 -0.077 0.000 1.035 154 V CB -0.543 31.256 31.823 -0.041 0.000 0.658 154 V HN 0.208 nan 8.190 nan 0.000 0.452 155 K N 0.369 120.668 120.400 -0.168 0.000 2.032 155 K HA -0.247 4.073 4.320 -0.000 0.000 0.209 155 K C 2.051 178.499 176.600 -0.254 0.000 1.048 155 K CA 1.897 58.066 56.287 -0.197 0.000 0.927 155 K CB -0.312 32.055 32.500 -0.222 0.000 0.712 155 K HN 0.417 nan 8.250 nan 0.000 0.441 156 E N -0.111 119.850 120.200 -0.398 0.000 2.118 156 E HA -0.129 4.221 4.350 -0.000 0.000 0.195 156 E C 2.031 178.528 176.600 -0.172 0.000 0.992 156 E CA 1.305 57.506 56.400 -0.332 0.000 0.804 156 E CB -0.460 29.005 29.700 -0.393 0.000 0.741 156 E HN 0.597 nan 8.360 nan 0.000 0.458 157 G N 0.366 109.082 108.800 -0.140 0.000 2.402 157 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 157 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 157 G C 1.684 176.541 174.900 -0.070 0.000 1.162 157 G CA 1.316 46.366 45.100 -0.084 0.000 0.777 157 G HN 0.237 nan 8.290 nan 0.000 0.539 158 T N 0.084 114.592 114.554 -0.077 0.000 2.904 158 T HA -0.074 4.276 4.350 -0.000 0.000 0.267 158 T C 2.247 176.913 174.700 -0.056 0.000 1.059 158 T CA 1.382 63.447 62.100 -0.058 0.000 1.137 158 T CB -0.080 68.754 68.868 -0.055 0.000 0.879 158 T HN 0.401 nan 8.240 nan 0.000 0.467 159 Q N 0.837 120.592 119.800 -0.075 0.000 2.046 159 Q HA -0.076 4.264 4.340 -0.000 0.000 0.200 159 Q C 2.417 178.389 176.000 -0.047 0.000 0.975 159 Q CA 1.235 57.001 55.803 -0.063 0.000 0.836 159 Q CB 0.033 28.721 28.738 -0.083 0.000 0.896 159 Q HN 0.434 nan 8.270 nan 0.000 0.428 160 R N -0.110 120.359 120.500 -0.052 0.000 2.115 160 R HA -0.111 4.229 4.340 -0.000 0.000 0.230 160 R C 2.284 178.567 176.300 -0.028 0.000 1.111 160 R CA 0.845 56.923 56.100 -0.036 0.000 0.976 160 R CB -0.269 30.009 30.300 -0.036 0.000 0.870 160 R HN 0.232 nan 8.270 nan 0.000 0.445 161 L N 0.870 122.074 121.223 -0.031 0.000 2.141 161 L HA -0.013 4.327 4.340 -0.000 0.000 0.209 161 L C 2.175 179.032 176.870 -0.020 0.000 1.094 161 L CA 1.561 56.386 54.840 -0.025 0.000 0.763 161 L CB -0.589 41.455 42.059 -0.027 0.000 0.908 161 L HN 0.106 nan 8.230 nan 0.000 0.437 162 A N -0.242 122.565 122.820 -0.022 0.000 1.902 162 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 162 A C 2.267 179.844 177.584 -0.012 0.000 1.181 162 A CA 2.009 54.036 52.037 -0.017 0.000 0.623 162 A CB -0.767 18.221 19.000 -0.019 0.000 0.818 162 A HN 0.481 nan 8.150 nan 0.000 0.443 163 I N -0.299 120.264 120.570 -0.013 0.000 2.179 163 I HA -0.294 3.876 4.170 -0.000 0.000 0.242 163 I C 2.973 179.088 176.117 -0.004 0.000 1.088 163 I CA 1.133 62.428 61.300 -0.007 0.000 1.357 163 I CB -0.404 37.591 38.000 -0.008 0.000 1.051 163 I HN 0.371 nan 8.210 nan 0.000 0.409 164 A N 0.368 123.183 122.820 -0.008 0.000 1.933 164 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 164 A C 2.428 180.010 177.584 -0.005 0.000 1.175 164 A CA 1.534 53.567 52.037 -0.007 0.000 0.628 164 A CB -0.865 18.128 19.000 -0.012 0.000 0.814 164 A HN 0.248 nan 8.150 nan 0.000 0.444 165 V N -0.169 119.741 119.914 -0.006 0.000 2.343 165 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 165 V C 2.747 178.843 176.094 0.003 0.000 1.051 165 V CA 2.341 64.639 62.300 -0.004 0.000 1.036 165 V CB -0.661 31.158 31.823 -0.006 0.000 0.654 165 V HN 0.710 nan 8.190 nan 0.000 0.451 166 Q N 0.608 120.410 119.800 0.004 0.000 2.119 166 Q HA -0.083 4.257 4.340 -0.000 0.000 0.201 166 Q C 2.074 178.085 176.000 0.018 0.000 0.972 166 Q CA 2.019 57.827 55.803 0.009 0.000 0.847 166 Q CB -0.566 28.176 28.738 0.006 0.000 0.903 166 Q HN 0.585 nan 8.270 nan 0.000 0.433 167 A N 0.080 122.911 122.820 0.018 0.000 1.930 167 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 167 A C 2.107 179.721 177.584 0.050 0.000 1.175 167 A CA 1.318 53.374 52.037 0.032 0.000 0.627 167 A CB -0.612 18.403 19.000 0.024 0.000 0.815 167 A HN 0.475 nan 8.150 nan 0.000 0.443 168 I N -0.836 119.751 120.570 0.029 0.000 2.315 168 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 168 I C 2.732 178.881 176.117 0.053 0.000 1.117 168 I CA 1.648 62.964 61.300 0.027 0.000 1.404 168 I CB -0.216 37.782 38.000 -0.005 0.000 1.071 168 I HN 0.426 nan 8.210 nan 0.000 0.419 169 Q N 1.319 121.141 119.800 0.037 0.000 2.084 169 Q HA -0.230 4.110 4.340 -0.000 0.000 0.202 169 Q C 1.642 177.670 176.000 0.047 0.000 0.978 169 Q CA 1.905 57.730 55.803 0.036 0.000 0.844 169 Q CB -0.191 28.559 28.738 0.020 0.000 0.898 169 Q HN 0.400 nan 8.270 nan 0.000 0.426 170 D N -0.612 119.817 120.400 0.049 0.000 2.097 170 D HA -0.192 4.448 4.640 -0.000 0.000 0.195 170 D C 1.779 178.111 176.300 0.054 0.000 0.989 170 D CA 1.454 55.478 54.000 0.039 0.000 0.827 170 D CB -0.572 40.247 40.800 0.032 0.000 0.966 170 D HN 0.446 nan 8.370 nan 0.000 0.456 171 H N 1.096 120.164 119.070 -0.003 0.000 2.387 171 H HA -0.047 4.509 4.556 -0.000 0.000 0.299 171 H C 2.020 177.347 175.328 -0.002 0.000 1.099 171 H CA 0.828 56.875 56.048 -0.002 0.000 1.315 171 H CB -0.279 29.482 29.762 -0.002 0.000 1.380 171 H HN 0.157 nan 8.280 nan 0.000 0.513 172 I N 0.582 121.272 120.570 0.200 0.000 3.241 172 I HA -0.187 3.983 4.170 -0.000 0.000 0.280 172 I C 1.501 177.648 176.117 0.050 0.000 1.320 172 I CA 0.501 61.880 61.300 0.133 0.000 1.413 172 I CB -0.130 37.918 38.000 0.080 0.000 1.060 172 I HN 0.269 nan 8.210 nan 0.000 0.500 173 N N -0.549 118.158 118.700 0.012 0.000 2.979 173 N HA 0.018 4.758 4.740 -0.000 0.000 0.247 173 N C 1.664 177.139 175.510 -0.058 0.000 1.012 173 N CA 0.806 53.846 53.050 -0.016 0.000 1.061 173 N CB -0.121 38.362 38.487 -0.007 0.000 1.677 173 N HN -0.007 nan 8.380 nan 0.000 0.558 174 T N 2.457 116.964 114.554 -0.080 0.000 2.616 174 T HA -0.168 4.182 4.350 -0.000 0.000 0.261 174 T C 1.894 176.501 174.700 -0.155 0.000 1.105 174 T CA 1.817 63.848 62.100 -0.116 0.000 1.159 174 T CB -0.174 68.607 68.868 -0.144 0.000 0.856 174 T HN 0.215 nan 8.240 nan 0.000 0.449 175 I N -1.110 119.306 120.570 -0.256 0.000 3.443 175 I HA 0.052 4.222 4.170 -0.000 0.000 0.277 175 I C 2.155 178.204 176.117 -0.114 0.000 1.169 175 I CA 0.048 61.219 61.300 -0.216 0.000 1.419 175 I CB -0.161 37.633 38.000 -0.342 0.000 1.331 175 I HN 0.075 nan 8.210 nan 0.000 0.458 176 M N 1.106 120.655 119.600 -0.086 0.000 2.144 176 M HA -0.227 4.253 4.480 -0.000 0.000 0.260 176 M C 1.897 178.194 176.300 -0.005 0.000 1.067 176 M CA 1.757 57.060 55.300 0.005 0.000 1.095 176 M CB -1.915 30.725 32.600 0.067 0.000 1.365 176 M HN 0.407 nan 8.290 nan 0.000 0.406 177 N N -0.173 118.516 118.700 -0.018 0.000 2.022 177 N HA -0.158 4.582 4.740 -0.000 0.000 0.195 177 N C 1.468 176.969 175.510 -0.015 0.000 1.063 177 N CA 2.278 55.320 53.050 -0.013 0.000 0.851 177 N CB 0.100 38.577 38.487 -0.017 0.000 1.050 177 N HN 0.259 nan 8.380 nan 0.000 0.425 178 T N -0.144 114.395 114.554 -0.025 0.000 2.684 178 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 178 T C 1.869 176.559 174.700 -0.018 0.000 1.036 178 T CA 1.882 63.969 62.100 -0.022 0.000 1.148 178 T CB -0.772 68.079 68.868 -0.028 0.000 0.863 178 T HN 0.592 nan 8.240 nan 0.000 0.436 179 Q N 0.900 120.687 119.800 -0.021 0.000 2.292 179 Q HA 0.628 4.968 4.340 -0.000 0.000 0.235 179 Q C 0.352 176.351 176.000 -0.003 0.000 0.910 179 Q CA 0.283 56.078 55.803 -0.012 0.000 0.952 179 Q CB -1.027 27.703 28.738 -0.014 0.000 1.089 179 Q HN 0.633 nan 8.270 nan 0.000 0.431 180 L N 0.000 121.221 121.223 -0.003 0.000 2.949 180 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 180 L CA 0.000 54.841 54.840 0.002 0.000 0.813 180 L CB 0.000 42.063 42.059 0.007 0.000 0.961 180 L HN 0.000 nan 8.230 nan 0.000 0.502