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_A DATA FIRST_RESID 123 DATA SEQUENCE SAVSLVQAQT NARAIAAMKN SIQATNRAVF EVKEGTQRLA IAVQAIQDHI DATA SEQUENCE NTIMNTQ 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 0.720 123.540 122.820 0.000 0.000 2.264 124 A HA 0.441 4.761 4.320 -0.000 0.000 0.207 124 A C 1.510 179.094 177.584 0.000 0.000 1.196 124 A CA 1.357 53.394 52.037 0.000 0.000 0.778 124 A CB -0.942 18.058 19.000 0.000 0.000 0.779 124 A HN 0.853 nan 8.150 nan 0.000 0.483 125 V N -1.928 117.986 119.914 0.000 0.000 3.048 125 V HA -0.016 4.104 4.120 -0.000 0.000 0.241 125 V C 2.469 178.564 176.094 0.000 0.000 1.129 125 V CA 1.391 63.691 62.300 0.000 0.000 1.128 125 V CB -0.012 31.811 31.823 0.000 0.000 0.849 125 V HN 0.566 nan 8.190 nan 0.000 0.475 126 S N 0.381 116.081 115.700 0.000 0.000 2.371 126 S HA -0.110 4.360 4.470 -0.000 0.000 0.224 126 S C 1.960 176.561 174.600 0.000 0.000 1.029 126 S CA 1.506 59.706 58.200 0.000 0.000 0.978 126 S CB -0.199 63.001 63.200 0.000 0.000 0.833 126 S HN 0.371 nan 8.310 nan 0.000 0.466 127 L N 1.680 122.903 121.223 0.000 0.000 2.083 127 L HA 0.022 4.362 4.340 -0.000 0.000 0.209 127 L C 2.255 179.125 176.870 0.000 0.000 1.083 127 L CA 1.512 56.352 54.840 0.000 0.000 0.752 127 L CB -0.617 41.442 42.059 0.000 0.000 0.899 127 L HN 0.217 nan 8.230 nan 0.000 0.433 128 V N -0.838 119.077 119.914 0.000 0.000 2.307 128 V HA -0.295 3.825 4.120 -0.000 0.000 0.245 128 V C 2.532 178.626 176.094 0.000 0.000 1.045 128 V CA 1.690 63.990 62.300 0.000 0.000 1.024 128 V CB -0.576 31.248 31.823 0.000 0.000 0.651 128 V HN 0.538 nan 8.190 nan 0.000 0.449 129 Q N 1.055 120.856 119.800 0.000 0.000 2.096 129 Q HA -0.241 4.099 4.340 -0.000 0.000 0.208 129 Q C 2.067 178.067 176.000 0.000 0.000 0.993 129 Q CA 2.686 58.489 55.803 0.000 0.000 0.862 129 Q CB -0.745 27.993 28.738 0.000 0.000 0.915 129 Q HN 0.593 nan 8.270 nan 0.000 0.416 130 A N -0.320 122.500 122.820 0.000 0.000 2.015 130 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 130 A C 1.949 179.533 177.584 0.000 0.000 1.163 130 A CA 1.549 53.587 52.037 0.000 0.000 0.646 130 A CB -0.427 18.573 19.000 0.000 0.000 0.806 130 A HN 0.603 nan 8.150 nan 0.000 0.448 131 Q N -1.198 118.603 119.800 0.000 0.000 2.096 131 Q HA -0.075 4.265 4.340 -0.000 0.000 0.197 131 Q C 2.086 178.086 176.000 0.000 0.000 0.964 131 Q CA 1.682 57.485 55.803 0.000 0.000 0.838 131 Q CB -0.297 28.442 28.738 0.000 0.000 0.906 131 Q HN 0.606 nan 8.270 nan 0.000 0.444 132 T N 1.469 116.023 114.554 0.000 0.000 2.746 132 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 132 T C 1.502 176.202 174.700 0.001 0.000 1.039 132 T CA 1.250 63.350 62.100 0.001 0.000 1.142 132 T CB -0.204 68.665 68.868 0.001 0.000 0.866 132 T HN 0.239 nan 8.240 nan 0.000 0.444 133 N N 1.509 120.210 118.700 0.001 0.000 2.188 133 N HA 0.015 4.755 4.740 -0.000 0.000 0.184 133 N C 2.128 177.638 175.510 0.001 0.000 1.018 133 N CA 1.188 54.238 53.050 0.001 0.000 0.858 133 N CB -0.568 37.920 38.487 0.001 0.000 0.989 133 N HN 0.421 nan 8.380 nan 0.000 0.426 134 A N 1.996 124.816 122.820 0.001 0.000 1.908 134 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 134 A C 2.253 179.838 177.584 0.000 0.000 1.181 134 A CA 1.214 53.251 52.037 0.000 0.000 0.627 134 A CB -0.383 18.617 19.000 0.000 0.000 0.818 134 A HN 0.266 nan 8.150 nan 0.000 0.445 135 R N -0.499 120.001 120.500 0.001 0.000 2.066 135 R HA -0.038 4.302 4.340 -0.000 0.000 0.232 135 R C 2.513 178.814 176.300 0.001 0.000 1.131 135 R CA 1.193 57.293 56.100 0.001 0.000 0.955 135 R CB -0.598 29.702 30.300 0.001 0.000 0.851 135 R HN 0.487 nan 8.270 nan 0.000 0.432 136 A N 1.685 124.506 122.820 0.001 0.000 1.908 136 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 136 A C 2.217 179.802 177.584 0.001 0.000 1.181 136 A CA 1.313 53.351 52.037 0.001 0.000 0.627 136 A CB -0.557 18.444 19.000 0.001 0.000 0.818 136 A HN 0.193 nan 8.150 nan 0.000 0.445 137 I N -0.394 120.177 120.570 0.001 0.000 2.286 137 I HA -0.292 3.878 4.170 -0.000 0.000 0.248 137 I C 2.932 179.050 176.117 0.001 0.000 1.115 137 I CA 1.007 62.308 61.300 0.001 0.000 1.392 137 I CB -0.246 37.754 38.000 0.001 0.000 1.065 137 I HN 0.381 nan 8.210 nan 0.000 0.418 138 A N 0.568 123.389 122.820 0.001 0.000 1.898 138 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 138 A C 2.530 180.115 177.584 0.001 0.000 1.181 138 A CA 1.684 53.722 52.037 0.001 0.000 0.620 138 A CB -0.800 18.200 19.000 0.000 0.000 0.819 138 A HN 0.415 nan 8.150 nan 0.000 0.442 139 A N -0.722 122.099 122.820 0.001 0.000 1.933 139 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 139 A C 2.238 179.823 177.584 0.003 0.000 1.175 139 A CA 1.722 53.760 52.037 0.002 0.000 0.628 139 A CB -0.505 18.496 19.000 0.002 0.000 0.814 139 A HN 0.526 nan 8.150 nan 0.000 0.444 140 M N -1.048 118.554 119.600 0.003 0.000 2.254 140 M HA -0.112 4.368 4.480 -0.000 0.000 0.265 140 M C 2.250 178.552 176.300 0.003 0.000 1.066 140 M CA 1.703 57.005 55.300 0.003 0.000 1.123 140 M CB -0.274 32.328 32.600 0.003 0.000 1.388 140 M HN 0.506 nan 8.290 nan 0.000 0.425 141 K N 0.688 121.089 120.400 0.002 0.000 2.009 141 K HA -0.194 4.126 4.320 -0.000 0.000 0.210 141 K C 1.626 178.228 176.600 0.003 0.000 1.049 141 K CA 1.630 57.918 56.287 0.002 0.000 0.929 141 K CB -0.021 32.480 32.500 0.001 0.000 0.714 141 K HN 0.257 nan 8.250 nan 0.000 0.440 142 N N 0.525 119.226 118.700 0.002 0.000 2.149 142 N HA -0.166 4.574 4.740 -0.000 0.000 0.188 142 N C 1.852 177.365 175.510 0.005 0.000 1.019 142 N CA 1.363 54.415 53.050 0.003 0.000 0.857 142 N CB -0.535 37.954 38.487 0.003 0.000 0.997 142 N HN 0.218 nan 8.380 nan 0.000 0.426 143 S N 0.933 116.636 115.700 0.005 0.000 2.353 143 S HA -0.025 4.445 4.470 -0.000 0.000 0.222 143 S C 2.019 176.625 174.600 0.009 0.000 1.035 143 S CA 0.770 58.974 58.200 0.007 0.000 1.025 143 S CB -0.256 62.948 63.200 0.006 0.000 0.902 143 S HN 0.245 nan 8.310 nan 0.000 0.440 144 I N 1.049 121.624 120.570 0.008 0.000 2.361 144 I HA -0.207 3.963 4.170 -0.000 0.000 0.251 144 I C 2.792 178.916 176.117 0.012 0.000 1.133 144 I CA 1.269 62.575 61.300 0.010 0.000 1.413 144 I CB -0.433 37.571 38.000 0.008 0.000 1.073 144 I HN 0.429 nan 8.210 nan 0.000 0.424 145 Q N 0.605 120.410 119.800 0.009 0.000 2.084 145 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 145 Q C 2.498 178.507 176.000 0.014 0.000 0.978 145 Q CA 1.822 57.630 55.803 0.008 0.000 0.844 145 Q CB -0.261 28.478 28.738 0.002 0.000 0.898 145 Q HN 0.583 nan 8.270 nan 0.000 0.426 146 A N 0.160 122.988 122.820 0.014 0.000 1.930 146 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 146 A C 2.195 179.795 177.584 0.027 0.000 1.175 146 A CA 1.755 53.804 52.037 0.019 0.000 0.627 146 A CB -0.748 18.261 19.000 0.015 0.000 0.815 146 A HN 0.307 nan 8.150 nan 0.000 0.443 147 T N 0.816 115.384 114.554 0.023 0.000 2.777 147 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 147 T C 1.818 176.541 174.700 0.039 0.000 1.040 147 T CA 1.490 63.606 62.100 0.027 0.000 1.141 147 T CB -0.391 68.489 68.868 0.020 0.000 0.868 147 T HN 0.498 nan 8.240 nan 0.000 0.444 148 N N 1.157 119.880 118.700 0.038 0.000 2.166 148 N HA -0.018 4.722 4.740 -0.000 0.000 0.186 148 N C 1.977 177.540 175.510 0.089 0.000 1.019 148 N CA 0.827 53.909 53.050 0.054 0.000 0.856 148 N CB -0.228 38.281 38.487 0.036 0.000 0.993 148 N HN 0.386 nan 8.380 nan 0.000 0.426 149 R N 0.573 121.120 120.500 0.078 0.000 2.120 149 R HA 0.046 4.386 4.340 -0.000 0.000 0.234 149 R C 2.024 178.418 176.300 0.157 0.000 1.123 149 R CA 1.079 57.252 56.100 0.121 0.000 0.975 149 R CB -0.285 30.059 30.300 0.073 0.000 0.866 149 R HN 0.199 nan 8.270 nan 0.000 0.446 150 A N 0.794 123.670 122.820 0.092 0.000 1.930 150 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 150 A C 2.369 179.984 177.584 0.052 0.000 1.175 150 A CA 1.126 53.201 52.037 0.063 0.000 0.627 150 A CB -0.381 18.641 19.000 0.037 0.000 0.815 150 A HN 0.088 nan 8.150 nan 0.000 0.443 151 V N -1.016 118.938 119.914 0.067 0.000 2.295 151 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 151 V C 2.297 178.419 176.094 0.047 0.000 1.049 151 V CA 2.112 64.441 62.300 0.048 0.000 1.024 151 V CB -1.018 30.841 31.823 0.060 0.000 0.648 151 V HN 0.661 nan 8.190 nan 0.000 0.447 152 F N 1.401 121.351 119.950 0.000 0.000 2.134 152 F HA -0.155 4.372 4.527 0.000 0.000 0.299 152 F C 2.426 178.226 175.800 0.000 0.000 1.097 152 F CA 1.822 59.822 58.000 0.000 0.000 1.264 152 F CB -0.250 38.750 39.000 0.000 0.000 1.001 152 F HN 0.118 nan 8.300 nan 0.000 0.479 153 E N 0.394 120.500 120.200 -0.157 0.000 2.077 153 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 153 E C 2.527 178.983 176.600 -0.241 0.000 0.989 153 E CA 1.538 57.803 56.400 -0.224 0.000 0.800 153 E CB -0.807 28.886 29.700 -0.013 0.000 0.746 153 E HN 0.397 nan 8.360 nan 0.000 0.452 154 V N 2.076 121.898 119.914 -0.153 0.000 2.453 154 V HA -0.166 3.954 4.120 -0.000 0.000 0.247 154 V C 2.493 178.490 176.094 -0.162 0.000 1.048 154 V CA 1.342 63.570 62.300 -0.121 0.000 1.049 154 V CB -0.485 31.299 31.823 -0.065 0.000 0.672 154 V HN 0.169 nan 8.190 nan 0.000 0.457 155 K N 0.988 121.262 120.400 -0.211 0.000 2.026 155 K HA -0.252 4.068 4.320 -0.000 0.000 0.208 155 K C 2.149 178.584 176.600 -0.274 0.000 1.048 155 K CA 2.197 58.362 56.287 -0.203 0.000 0.929 155 K CB -0.240 32.158 32.500 -0.170 0.000 0.713 155 K HN 0.606 nan 8.250 nan 0.000 0.439 156 E N -0.621 119.277 120.200 -0.503 0.000 2.110 156 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 156 E C 1.897 178.363 176.600 -0.222 0.000 0.988 156 E CA 1.245 57.388 56.400 -0.427 0.000 0.804 156 E CB -0.307 29.004 29.700 -0.649 0.000 0.745 156 E HN 0.496 nan 8.360 nan 0.000 0.458 157 G N -0.027 108.654 108.800 -0.198 0.000 2.421 157 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.216 157 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.216 157 G C 1.620 176.468 174.900 -0.087 0.000 1.171 157 G CA 1.390 46.421 45.100 -0.115 0.000 0.775 157 G HN 0.288 nan 8.290 nan 0.000 0.543 158 T N 0.269 114.769 114.554 -0.090 0.000 2.788 158 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 158 T C 2.256 176.922 174.700 -0.056 0.000 1.044 158 T CA 1.516 63.578 62.100 -0.063 0.000 1.139 158 T CB -0.195 68.639 68.868 -0.057 0.000 0.867 158 T HN 0.431 nan 8.240 nan 0.000 0.454 159 Q N 0.887 120.645 119.800 -0.070 0.000 2.050 159 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 159 Q C 2.450 178.427 176.000 -0.038 0.000 0.980 159 Q CA 1.275 57.048 55.803 -0.050 0.000 0.840 159 Q CB -0.026 28.679 28.738 -0.055 0.000 0.898 159 Q HN 0.441 nan 8.270 nan 0.000 0.424 160 R N -0.116 120.355 120.500 -0.047 0.000 2.120 160 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 160 R C 2.325 178.610 176.300 -0.025 0.000 1.123 160 R CA 0.976 57.057 56.100 -0.032 0.000 0.975 160 R CB -0.235 30.043 30.300 -0.036 0.000 0.866 160 R HN 0.253 nan 8.270 nan 0.000 0.446 161 L N 0.562 121.766 121.223 -0.031 0.000 2.056 161 L HA -0.023 4.317 4.340 -0.000 0.000 0.207 161 L C 2.210 179.069 176.870 -0.018 0.000 1.078 161 L CA 1.766 56.591 54.840 -0.024 0.000 0.749 161 L CB -0.595 41.448 42.059 -0.028 0.000 0.901 161 L HN 0.091 nan 8.230 nan 0.000 0.433 162 A N -0.367 122.442 122.820 -0.019 0.000 1.933 162 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 162 A C 2.272 179.852 177.584 -0.008 0.000 1.175 162 A CA 2.032 54.061 52.037 -0.013 0.000 0.628 162 A CB -0.841 18.151 19.000 -0.014 0.000 0.814 162 A HN 0.505 nan 8.150 nan 0.000 0.444 163 I N -0.422 120.143 120.570 -0.008 0.000 2.315 163 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 163 I C 2.942 179.060 176.117 0.001 0.000 1.117 163 I CA 0.962 62.261 61.300 -0.002 0.000 1.404 163 I CB -0.307 37.691 38.000 -0.002 0.000 1.071 163 I HN 0.365 nan 8.210 nan 0.000 0.419 164 A N 0.390 123.208 122.820 -0.003 0.000 1.933 164 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 164 A C 2.419 180.003 177.584 -0.001 0.000 1.175 164 A CA 1.557 53.593 52.037 -0.002 0.000 0.628 164 A CB -0.846 18.149 19.000 -0.008 0.000 0.814 164 A HN 0.235 nan 8.150 nan 0.000 0.444 165 V N 0.042 119.954 119.914 -0.004 0.000 2.307 165 V HA -0.309 3.811 4.120 -0.000 0.000 0.245 165 V C 2.727 178.823 176.094 0.004 0.000 1.045 165 V CA 2.252 64.550 62.300 -0.003 0.000 1.024 165 V CB -0.828 30.991 31.823 -0.006 0.000 0.651 165 V HN 0.778 nan 8.190 nan 0.000 0.449 166 Q N -0.018 119.786 119.800 0.006 0.000 2.096 166 Q HA -0.250 4.090 4.340 -0.000 0.000 0.204 166 Q C 2.237 178.249 176.000 0.020 0.000 0.982 166 Q CA 2.111 57.921 55.803 0.011 0.000 0.850 166 Q CB -0.268 28.475 28.738 0.008 0.000 0.901 166 Q HN 0.636 nan 8.270 nan 0.000 0.422 167 A N 0.913 123.746 122.820 0.022 0.000 1.877 167 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 167 A C 2.001 179.621 177.584 0.059 0.000 1.186 167 A CA 1.454 53.513 52.037 0.037 0.000 0.620 167 A CB -0.700 18.320 19.000 0.033 0.000 0.822 167 A HN 0.493 nan 8.150 nan 0.000 0.443 168 I N -0.809 119.783 120.570 0.036 0.000 2.226 168 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 168 I C 2.772 178.918 176.117 0.049 0.000 1.100 168 I CA 1.774 63.090 61.300 0.027 0.000 1.374 168 I CB -0.314 37.678 38.000 -0.014 0.000 1.057 168 I HN 0.405 nan 8.210 nan 0.000 0.413 169 Q N 1.304 121.125 119.800 0.035 0.000 2.061 169 Q HA -0.238 4.102 4.340 -0.000 0.000 0.204 169 Q C 1.706 177.736 176.000 0.051 0.000 0.984 169 Q CA 1.983 57.806 55.803 0.034 0.000 0.846 169 Q CB -0.246 28.504 28.738 0.020 0.000 0.902 169 Q HN 0.424 nan 8.270 nan 0.000 0.421 170 D N -0.818 119.613 120.400 0.053 0.000 2.097 170 D HA -0.189 4.451 4.640 -0.000 0.000 0.195 170 D C 1.790 178.133 176.300 0.072 0.000 0.989 170 D CA 1.403 55.431 54.000 0.047 0.000 0.827 170 D CB -0.554 40.266 40.800 0.032 0.000 0.966 170 D HN 0.437 nan 8.370 nan 0.000 0.456 171 H N 1.280 120.349 119.070 -0.002 0.000 2.353 171 H HA -0.101 4.455 4.556 -0.000 0.000 0.298 171 H C 2.312 177.639 175.328 -0.001 0.000 1.103 171 H CA 1.108 57.155 56.048 -0.001 0.000 1.293 171 H CB -0.414 29.347 29.762 -0.002 0.000 1.372 171 H HN 0.166 nan 8.280 nan 0.000 0.501 172 I N 0.722 121.440 120.570 0.247 0.000 2.226 172 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 172 I C 2.217 178.386 176.117 0.087 0.000 1.100 172 I CA 1.172 62.568 61.300 0.159 0.000 1.374 172 I CB -0.287 37.758 38.000 0.077 0.000 1.057 172 I HN 0.248 nan 8.210 nan 0.000 0.413 173 N N 0.377 119.109 118.700 0.054 0.000 2.142 173 N HA -0.079 4.661 4.740 -0.000 0.000 0.186 173 N C 1.488 177.000 175.510 0.004 0.000 1.023 173 N CA 1.255 54.319 53.050 0.024 0.000 0.852 173 N CB -0.596 37.900 38.487 0.016 0.000 0.998 173 N HN 0.333 nan 8.380 nan 0.000 0.424 174 T N 2.251 116.794 114.554 -0.019 0.000 6.226 174 T HA 0.021 4.371 4.350 -0.000 0.000 0.387 174 T C 1.422 176.084 174.700 -0.063 0.000 0.840 174 T CA 0.218 62.282 62.100 -0.060 0.000 0.988 174 T CB -0.379 68.414 68.868 -0.125 0.000 0.954 174 T HN 0.079 nan 8.240 nan 0.000 0.284 175 I N 1.647 122.147 120.570 -0.116 0.000 2.872 175 I HA 0.003 4.173 4.170 -0.000 0.000 0.278 175 I C 0.904 177.002 176.117 -0.033 0.000 1.005 175 I CA 0.481 61.733 61.300 -0.081 0.000 2.196 175 I CB -0.843 37.092 38.000 -0.109 0.000 1.438 175 I HN 0.379 nan 8.210 nan 0.000 0.935 176 M N -0.039 119.561 119.600 -0.000 0.000 1.676 176 M HA 0.017 4.497 4.480 -0.000 0.000 0.177 176 M C 1.366 177.682 176.300 0.027 0.000 1.373 176 M CA 0.336 55.660 55.300 0.041 0.000 0.824 176 M CB -0.413 32.247 32.600 0.100 0.000 1.601 176 M HN 0.253 nan 8.290 nan 0.000 0.602 177 N N 1.212 119.925 118.700 0.021 0.000 2.515 177 N HA 0.021 4.761 4.740 -0.000 0.000 0.191 177 N C 0.127 175.641 175.510 0.007 0.000 1.182 177 N CA 0.964 54.023 53.050 0.015 0.000 0.879 177 N CB 0.404 38.900 38.487 0.014 0.000 0.984 177 N HN 0.309 nan 8.380 nan 0.000 0.453 178 T N -1.029 113.527 114.554 0.003 0.000 3.111 178 T HA 0.271 4.621 4.350 -0.000 0.000 0.284 178 T C 0.207 174.907 174.700 0.000 0.000 0.983 178 T CA -0.177 61.923 62.100 -0.001 0.000 0.900 178 T CB 1.223 70.087 68.868 -0.007 0.000 1.132 178 T HN 0.132 nan 8.240 nan 0.000 0.531 179 Q N 0.000 119.803 119.800 0.004 0.000 2.315 179 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 179 Q CA 0.000 55.806 55.803 0.006 0.000 1.022 179 Q CB 0.000 28.741 28.738 0.006 0.000 1.108 179 Q HN 0.000 nan 8.270 nan 0.000 0.481