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 1sfc_1_L DATA FIRST_RESID 132 DATA SEQUENCE GFIRRVTNDA RENEMDENLE QVSGIIGNLR HMALDMGNEI DTQNRQIDRI DATA SEQUENCE MEKADSNKTR IDEANQRATK MLG 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 132 G HA2 0.000 nan 3.960 nan 0.000 0.000 132 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 132 G C 0.000 174.718 174.900 -0.303 0.000 0.000 132 G CA 0.000 44.842 45.100 -0.429 0.000 0.000 133 F N 1.679 121.626 119.950 -0.005 0.000 2.532 133 F HA 0.802 5.329 4.527 0.000 0.000 0.321 133 F C 0.724 176.522 175.800 -0.003 0.000 1.089 133 F CA -2.207 55.791 58.000 -0.004 0.000 0.926 133 F CB 0.652 39.650 39.000 -0.003 0.000 1.168 133 F HN 0.663 nan 8.300 nan 0.000 0.459 134 I N -0.360 120.349 120.570 0.231 0.000 3.128 134 I HA 0.514 4.684 4.170 -0.000 0.000 0.196 134 I C -0.020 176.153 176.117 0.095 0.000 1.391 134 I CA -0.890 60.487 61.300 0.128 0.000 0.639 134 I CB 0.432 38.478 38.000 0.076 0.000 1.842 134 I HN 0.609 nan 8.210 nan 0.000 0.971 135 R N 1.452 121.982 120.500 0.051 0.000 2.451 135 R HA 0.428 4.768 4.340 -0.000 0.000 0.307 135 R C -1.219 175.089 176.300 0.013 0.000 0.965 135 R CA -0.664 55.450 56.100 0.023 0.000 0.865 135 R CB 1.289 31.601 30.300 0.021 0.000 1.174 135 R HN 0.714 nan 8.270 nan 0.000 0.455 136 R N 2.193 122.693 120.500 -0.001 0.000 2.490 136 R HA 0.419 4.759 4.340 -0.000 0.000 0.278 136 R C -0.212 176.085 176.300 -0.005 0.000 1.069 136 R CA -0.555 55.543 56.100 -0.003 0.000 1.080 136 R CB 1.294 31.587 30.300 -0.012 0.000 1.030 136 R HN 0.273 nan 8.270 nan 0.000 0.491 137 V N 1.326 121.239 119.914 -0.002 0.000 2.939 137 V HA 0.140 4.260 4.120 -0.000 0.000 0.320 137 V C -0.968 175.125 176.094 -0.002 0.000 1.101 137 V CA -0.591 61.707 62.300 -0.002 0.000 1.345 137 V CB 0.913 32.736 31.823 0.000 0.000 1.079 137 V HN 1.012 nan 8.190 nan 0.000 0.549 138 T N 1.294 115.846 114.554 -0.003 0.000 3.169 138 T HA -0.084 4.266 4.350 -0.000 0.000 0.430 138 T C 0.486 175.185 174.700 -0.002 0.000 0.768 138 T CA -0.257 61.841 62.100 -0.003 0.000 2.245 138 T CB -0.759 68.109 68.868 -0.001 0.000 1.727 138 T HN 0.521 nan 8.240 nan 0.000 0.730 139 N N 2.112 120.809 118.700 -0.004 0.000 2.651 139 N HA -0.033 4.707 4.740 -0.000 0.000 0.193 139 N C 0.703 176.213 175.510 -0.000 0.000 1.149 139 N CA 0.757 53.805 53.050 -0.003 0.000 0.933 139 N CB -0.114 38.369 38.487 -0.007 0.000 0.974 139 N HN 0.854 nan 8.380 nan 0.000 0.448 140 D N 0.010 120.410 120.400 0.000 0.000 2.667 140 D HA -0.174 4.466 4.640 -0.000 0.000 0.226 140 D C 1.089 177.391 176.300 0.004 0.000 1.137 140 D CA 0.543 54.544 54.000 0.002 0.000 0.855 140 D CB 0.756 41.557 40.800 0.002 0.000 1.194 140 D HN 0.133 nan 8.370 nan 0.000 0.492 141 A N 3.484 126.306 122.820 0.004 0.000 2.082 141 A HA -0.337 3.983 4.320 -0.000 0.000 0.224 141 A C 2.306 179.894 177.584 0.008 0.000 1.179 141 A CA 2.205 54.246 52.037 0.006 0.000 0.670 141 A CB -0.647 18.356 19.000 0.005 0.000 0.817 141 A HN 0.762 nan 8.150 nan 0.000 0.475 142 R N -0.577 119.927 120.500 0.007 0.000 2.070 142 R HA -0.128 4.212 4.340 -0.000 0.000 0.232 142 R C 1.982 178.288 176.300 0.011 0.000 1.138 142 R CA 1.743 57.848 56.100 0.008 0.000 0.936 142 R CB -0.292 30.012 30.300 0.006 0.000 0.839 142 R HN 0.682 nan 8.270 nan 0.000 0.429 143 E N -0.197 120.009 120.200 0.010 0.000 2.472 143 E HA -0.160 4.190 4.350 -0.000 0.000 0.200 143 E C 1.287 177.898 176.600 0.019 0.000 1.046 143 E CA 0.345 56.754 56.400 0.014 0.000 0.871 143 E CB -0.042 29.664 29.700 0.010 0.000 0.806 143 E HN 0.380 nan 8.360 nan 0.000 0.533 144 N N 1.109 119.819 118.700 0.016 0.000 2.428 144 N HA -0.131 4.609 4.740 -0.000 0.000 0.181 144 N C 1.809 177.333 175.510 0.024 0.000 1.028 144 N CA 0.490 53.552 53.050 0.020 0.000 0.877 144 N CB 0.269 38.764 38.487 0.014 0.000 1.064 144 N HN 0.128 nan 8.380 nan 0.000 0.434 145 E N 0.934 121.145 120.200 0.018 0.000 2.031 145 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 145 E C 2.196 178.808 176.600 0.020 0.000 0.994 145 E CA 1.152 57.562 56.400 0.017 0.000 0.800 145 E CB -0.059 29.648 29.700 0.011 0.000 0.752 145 E HN 0.304 nan 8.360 nan 0.000 0.447 146 M N 1.039 120.651 119.600 0.019 0.000 2.151 146 M HA -0.267 4.213 4.480 -0.000 0.000 0.256 146 M C 2.301 178.619 176.300 0.030 0.000 1.072 146 M CA 2.095 57.408 55.300 0.021 0.000 1.090 146 M CB -0.701 31.912 32.600 0.022 0.000 1.294 146 M HN 0.251 nan 8.290 nan 0.000 0.415 147 D N 0.142 120.569 120.400 0.045 0.000 2.092 147 D HA -0.173 4.467 4.640 -0.000 0.000 0.193 147 D C 1.763 178.101 176.300 0.063 0.000 0.994 147 D CA 1.435 55.480 54.000 0.074 0.000 0.828 147 D CB -0.087 40.770 40.800 0.095 0.000 0.963 147 D HN 0.463 nan 8.370 nan 0.000 0.450 148 E N 0.044 120.273 120.200 0.048 0.000 2.274 148 E HA -0.096 4.254 4.350 -0.000 0.000 0.194 148 E C 1.848 178.459 176.600 0.017 0.000 0.996 148 E CA 0.139 56.561 56.400 0.036 0.000 0.840 148 E CB 0.030 29.749 29.700 0.031 0.000 0.772 148 E HN 0.299 nan 8.360 nan 0.000 0.491 149 N N 1.002 119.710 118.700 0.013 0.000 2.142 149 N HA -0.094 4.646 4.740 -0.000 0.000 0.186 149 N C 1.949 177.455 175.510 -0.006 0.000 1.023 149 N CA 0.733 53.785 53.050 0.003 0.000 0.852 149 N CB -0.121 38.368 38.487 0.004 0.000 0.998 149 N HN 0.201 nan 8.380 nan 0.000 0.424 150 L N 1.229 122.450 121.223 -0.005 0.000 2.265 150 L HA -0.107 4.233 4.340 -0.000 0.000 0.215 150 L C 2.267 179.109 176.870 -0.046 0.000 1.117 150 L CA 0.763 55.589 54.840 -0.024 0.000 0.782 150 L CB -0.211 41.836 42.059 -0.020 0.000 0.914 150 L HN 0.103 nan 8.230 nan 0.000 0.441 151 E N 0.249 120.431 120.200 -0.030 0.000 2.001 151 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 151 E C 2.129 178.704 176.600 -0.042 0.000 1.002 151 E CA 1.224 57.600 56.400 -0.041 0.000 0.819 151 E CB -0.241 29.454 29.700 -0.009 0.000 0.769 151 E HN 0.526 nan 8.360 nan 0.000 0.454 152 Q N 0.344 120.129 119.800 -0.026 0.000 2.014 152 Q HA -0.169 4.171 4.340 -0.000 0.000 0.207 152 Q C 2.430 178.409 176.000 -0.035 0.000 0.993 152 Q CA 1.849 57.636 55.803 -0.026 0.000 0.850 152 Q CB -0.415 28.313 28.738 -0.017 0.000 0.916 152 Q HN 0.114 nan 8.270 nan 0.000 0.417 153 V N 0.740 120.634 119.914 -0.033 0.000 2.220 153 V HA -0.344 3.776 4.120 -0.000 0.000 0.250 153 V C 2.448 178.512 176.094 -0.050 0.000 1.056 153 V CA 2.186 64.465 62.300 -0.036 0.000 1.016 153 V CB -1.044 30.760 31.823 -0.032 0.000 0.639 153 V HN 0.432 nan 8.190 nan 0.000 0.446 154 S N 0.110 115.773 115.700 -0.063 0.000 2.380 154 S HA -0.204 4.266 4.470 -0.000 0.000 0.229 154 S C 2.027 176.580 174.600 -0.078 0.000 1.043 154 S CA 2.085 60.238 58.200 -0.079 0.000 1.038 154 S CB -0.859 62.276 63.200 -0.108 0.000 0.872 154 S HN 0.702 nan 8.310 nan 0.000 0.456 155 G N 1.734 110.493 108.800 -0.069 0.000 2.511 155 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.216 155 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.216 155 G C 1.434 176.291 174.900 -0.070 0.000 1.218 155 G CA 1.079 46.139 45.100 -0.066 0.000 0.788 155 G HN 0.581 nan 8.290 nan 0.000 0.560 156 I N 0.788 121.324 120.570 -0.056 0.000 2.194 156 I HA -0.220 3.950 4.170 -0.000 0.000 0.246 156 I C 2.708 178.784 176.117 -0.067 0.000 1.093 156 I CA 1.059 62.327 61.300 -0.053 0.000 1.355 156 I CB -0.360 37.618 38.000 -0.038 0.000 1.046 156 I HN 0.166 nan 8.210 nan 0.000 0.413 157 I N 0.986 121.516 120.570 -0.067 0.000 2.423 157 I HA -0.221 3.949 4.170 -0.000 0.000 0.254 157 I C 2.587 178.641 176.117 -0.105 0.000 1.151 157 I CA 1.477 62.735 61.300 -0.070 0.000 1.421 157 I CB -0.759 37.205 38.000 -0.061 0.000 1.079 157 I HN 0.275 nan 8.210 nan 0.000 0.431 158 G N 0.337 109.058 108.800 -0.132 0.000 2.471 158 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.219 158 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.219 158 G C 1.367 176.065 174.900 -0.338 0.000 1.125 158 G CA 0.732 45.702 45.100 -0.216 0.000 0.775 158 G HN 0.475 nan 8.290 nan 0.000 0.548 159 N N -0.206 118.371 118.700 -0.205 0.000 2.305 159 N HA 0.118 4.858 4.740 -0.000 0.000 0.179 159 N C 2.082 177.538 175.510 -0.091 0.000 1.019 159 N CA 0.028 52.983 53.050 -0.158 0.000 0.869 159 N CB -0.051 38.391 38.487 -0.074 0.000 1.000 159 N HN 0.165 nan 8.380 nan 0.000 0.431 160 L N 1.217 122.397 121.223 -0.072 0.000 2.127 160 L HA -0.176 4.164 4.340 -0.000 0.000 0.211 160 L C 2.633 179.488 176.870 -0.024 0.000 1.089 160 L CA 1.065 55.883 54.840 -0.036 0.000 0.757 160 L CB -0.391 41.648 42.059 -0.034 0.000 0.899 160 L HN 0.236 nan 8.230 nan 0.000 0.434 161 R N -0.191 120.275 120.500 -0.056 0.000 2.075 161 R HA -0.181 4.159 4.340 -0.000 0.000 0.230 161 R C 2.322 178.673 176.300 0.085 0.000 1.140 161 R CA 1.906 57.999 56.100 -0.012 0.000 0.928 161 R CB -0.423 29.846 30.300 -0.052 0.000 0.834 161 R HN 0.429 nan 8.270 nan 0.000 0.429 162 H N -0.230 118.835 119.070 -0.008 0.000 2.353 162 H HA -0.157 4.399 4.556 -0.000 0.000 0.298 162 H C 2.331 177.655 175.328 -0.006 0.000 1.103 162 H CA 1.767 57.811 56.048 -0.007 0.000 1.293 162 H CB -0.119 29.639 29.762 -0.007 0.000 1.372 162 H HN 0.273 nan 8.280 nan 0.000 0.501 163 M N 0.190 119.861 119.600 0.119 0.000 2.267 163 M HA -0.162 4.318 4.480 -0.000 0.000 0.263 163 M C 2.667 178.993 176.300 0.043 0.000 1.063 163 M CA 1.199 56.536 55.300 0.061 0.000 1.090 163 M CB -0.006 32.614 32.600 0.033 0.000 1.392 163 M HN 0.373 nan 8.290 nan 0.000 0.422 164 A N 0.242 123.089 122.820 0.044 0.000 1.898 164 A HA -0.015 4.305 4.320 -0.000 0.000 0.214 164 A C 2.031 179.634 177.584 0.031 0.000 1.183 164 A CA 0.869 52.924 52.037 0.029 0.000 0.622 164 A CB -0.640 18.374 19.000 0.023 0.000 0.824 164 A HN 0.421 nan 8.150 nan 0.000 0.444 165 L N -0.364 120.886 121.223 0.045 0.000 2.046 165 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 165 L C 2.098 178.977 176.870 0.016 0.000 1.077 165 L CA 1.536 56.394 54.840 0.030 0.000 0.747 165 L CB -0.780 41.300 42.059 0.035 0.000 0.896 165 L HN 0.277 nan 8.230 nan 0.000 0.432 166 D N -0.136 120.276 120.400 0.020 0.000 2.104 166 D HA -0.217 4.423 4.640 -0.000 0.000 0.194 166 D C 2.283 178.588 176.300 0.008 0.000 0.994 166 D CA 1.265 55.270 54.000 0.009 0.000 0.830 166 D CB -0.137 40.672 40.800 0.015 0.000 0.959 166 D HN 0.166 nan 8.370 nan 0.000 0.452 167 M N 0.207 119.815 119.600 0.013 0.000 2.088 167 M HA -0.175 4.305 4.480 -0.000 0.000 0.256 167 M C 2.205 178.508 176.300 0.006 0.000 1.071 167 M CA 2.122 57.427 55.300 0.009 0.000 1.097 167 M CB -0.545 32.062 32.600 0.010 0.000 1.315 167 M HN 0.142 nan 8.290 nan 0.000 0.406 168 G N -0.027 108.777 108.800 0.007 0.000 2.459 168 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 168 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 168 G C 1.219 176.120 174.900 0.002 0.000 1.183 168 G CA 1.134 46.237 45.100 0.004 0.000 0.776 168 G HN 0.417 nan 8.290 nan 0.000 0.552 169 N N 0.690 119.390 118.700 0.000 0.000 2.120 169 N HA -0.084 4.656 4.740 -0.000 0.000 0.188 169 N C 2.095 177.603 175.510 -0.003 0.000 1.024 169 N CA 0.968 54.016 53.050 -0.003 0.000 0.852 169 N CB -0.305 38.178 38.487 -0.007 0.000 1.003 169 N HN 0.208 nan 8.380 nan 0.000 0.424 170 E N 1.001 121.201 120.200 -0.001 0.000 2.110 170 E HA -0.038 4.312 4.350 -0.000 0.000 0.193 170 E C 2.117 178.717 176.600 -0.001 0.000 0.988 170 E CA 0.433 56.833 56.400 -0.001 0.000 0.804 170 E CB -0.157 29.543 29.700 0.000 0.000 0.745 170 E HN 0.428 nan 8.360 nan 0.000 0.458 171 I N 1.169 121.740 120.570 0.000 0.000 2.439 171 I HA -0.218 3.952 4.170 -0.000 0.000 0.251 171 I C 1.760 177.877 176.117 -0.000 0.000 1.139 171 I CA 0.752 62.052 61.300 0.000 0.000 1.438 171 I CB -0.137 37.864 38.000 0.001 0.000 1.085 171 I HN -0.064 nan 8.210 nan 0.000 0.427 172 D N 0.673 121.073 120.400 -0.001 0.000 2.097 172 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 172 D C 2.222 178.521 176.300 -0.002 0.000 0.984 172 D CA 1.692 55.691 54.000 -0.001 0.000 0.826 172 D CB -0.452 40.347 40.800 -0.002 0.000 0.973 172 D HN 0.247 nan 8.370 nan 0.000 0.460 173 T N 1.594 116.147 114.554 -0.002 0.000 2.665 173 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 173 T C 1.987 176.686 174.700 -0.002 0.000 1.035 173 T CA 1.267 63.366 62.100 -0.002 0.000 1.151 173 T CB -0.288 68.579 68.868 -0.003 0.000 0.862 173 T HN 0.276 nan 8.240 nan 0.000 0.438 174 Q N 0.484 120.283 119.800 -0.001 0.000 2.167 174 Q HA -0.054 4.286 4.340 -0.000 0.000 0.202 174 Q C 2.339 178.339 176.000 -0.001 0.000 0.970 174 Q CA 0.808 56.611 55.803 -0.001 0.000 0.855 174 Q CB -0.176 28.561 28.738 -0.001 0.000 0.911 174 Q HN 0.458 nan 8.270 nan 0.000 0.438 175 N N 1.000 119.699 118.700 -0.001 0.000 2.080 175 N HA -0.108 4.632 4.740 -0.000 0.000 0.189 175 N C 1.649 177.158 175.510 -0.001 0.000 1.036 175 N CA 1.094 54.144 53.050 -0.001 0.000 0.846 175 N CB -0.214 38.273 38.487 -0.001 0.000 1.015 175 N HN 0.176 nan 8.380 nan 0.000 0.423 176 R N 0.850 121.350 120.500 -0.001 0.000 2.105 176 R HA -0.152 4.188 4.340 -0.000 0.000 0.239 176 R C 2.197 178.496 176.300 -0.001 0.000 1.135 176 R CA 1.277 57.377 56.100 -0.001 0.000 0.967 176 R CB -0.190 30.109 30.300 -0.002 0.000 0.861 176 R HN 0.452 nan 8.270 nan 0.000 0.442 177 Q N 0.863 120.662 119.800 -0.001 0.000 2.083 177 Q HA -0.113 4.227 4.340 -0.000 0.000 0.198 177 Q C 2.070 178.069 176.000 -0.001 0.000 0.969 177 Q CA 1.147 56.950 55.803 -0.001 0.000 0.838 177 Q CB 0.035 28.773 28.738 -0.001 0.000 0.900 177 Q HN 0.341 nan 8.270 nan 0.000 0.436 178 I N 1.570 122.139 120.570 -0.001 0.000 2.194 178 I HA -0.323 3.847 4.170 -0.000 0.000 0.246 178 I C 1.777 177.894 176.117 -0.001 0.000 1.093 178 I CA 1.313 62.613 61.300 -0.001 0.000 1.355 178 I CB -0.408 37.591 38.000 -0.001 0.000 1.046 178 I HN 0.256 nan 8.210 nan 0.000 0.413 179 D N 0.872 121.272 120.400 -0.001 0.000 2.103 179 D HA -0.182 4.458 4.640 -0.000 0.000 0.190 179 D C 2.324 178.623 176.300 -0.001 0.000 0.997 179 D CA 1.370 55.370 54.000 -0.001 0.000 0.833 179 D CB -0.356 40.443 40.800 -0.001 0.000 0.961 179 D HN 0.263 nan 8.370 nan 0.000 0.447 180 R N 0.140 120.640 120.500 -0.001 0.000 2.103 180 R HA -0.115 4.225 4.340 -0.000 0.000 0.242 180 R C 2.605 178.904 176.300 -0.001 0.000 1.142 180 R CA 0.788 56.887 56.100 -0.001 0.000 0.960 180 R CB -0.414 29.885 30.300 -0.001 0.000 0.858 180 R HN 0.296 nan 8.270 nan 0.000 0.439 181 I N 0.603 121.172 120.570 -0.001 0.000 2.179 181 I HA -0.327 3.843 4.170 -0.000 0.000 0.242 181 I C 2.547 178.663 176.117 -0.001 0.000 1.088 181 I CA 1.412 62.712 61.300 -0.001 0.000 1.357 181 I CB -0.259 37.740 38.000 -0.001 0.000 1.051 181 I HN 0.190 nan 8.210 nan 0.000 0.409 182 M N -0.122 119.478 119.600 -0.001 0.000 2.149 182 M HA -0.262 4.218 4.480 -0.000 0.000 0.261 182 M C 2.276 178.576 176.300 -0.001 0.000 1.064 182 M CA 1.793 57.093 55.300 -0.001 0.000 1.102 182 M CB -0.753 31.847 32.600 -0.001 0.000 1.369 182 M HN 0.284 nan 8.290 nan 0.000 0.408 183 E N 0.935 121.135 120.200 -0.001 0.000 2.038 183 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 183 E C 1.922 178.521 176.600 -0.001 0.000 1.000 183 E CA 1.434 57.834 56.400 -0.001 0.000 0.803 183 E CB 0.136 29.835 29.700 -0.001 0.000 0.750 183 E HN 0.431 nan 8.360 nan 0.000 0.448 184 K N -0.049 120.351 120.400 -0.001 0.000 2.097 184 K HA -0.106 4.214 4.320 -0.000 0.000 0.205 184 K C 2.153 178.753 176.600 -0.001 0.000 1.050 184 K CA 0.825 57.111 56.287 -0.001 0.000 0.938 184 K CB -0.116 32.383 32.500 -0.001 0.000 0.718 184 K HN 0.124 nan 8.250 nan 0.000 0.442 185 A N 2.374 125.193 122.820 -0.001 0.000 1.865 185 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 185 A C 1.648 179.232 177.584 -0.000 0.000 1.191 185 A CA 2.143 54.180 52.037 -0.001 0.000 0.623 185 A CB -0.599 18.401 19.000 -0.000 0.000 0.826 185 A HN 0.198 nan 8.150 nan 0.000 0.444 186 D N -0.407 119.993 120.400 -0.000 0.000 2.103 186 D HA -0.166 4.474 4.640 -0.000 0.000 0.190 186 D C 2.268 178.568 176.300 -0.000 0.000 0.997 186 D CA 1.898 55.898 54.000 -0.000 0.000 0.833 186 D CB -0.836 39.964 40.800 -0.000 0.000 0.961 186 D HN 0.426 nan 8.370 nan 0.000 0.447 187 S N 0.031 115.731 115.700 -0.000 0.000 2.407 187 S HA -0.232 4.238 4.470 -0.000 0.000 0.235 187 S C 1.626 176.225 174.600 -0.000 0.000 1.036 187 S CA 1.816 60.016 58.200 -0.000 0.000 1.013 187 S CB -0.409 62.791 63.200 -0.001 0.000 0.820 187 S HN 0.285 nan 8.310 nan 0.000 0.476 188 N N -0.083 118.617 118.700 -0.000 0.000 2.290 188 N HA 0.036 4.776 4.740 -0.000 0.000 0.179 188 N C 1.963 177.473 175.510 -0.000 0.000 1.016 188 N CA 0.701 53.751 53.050 -0.000 0.000 0.871 188 N CB -0.095 38.392 38.487 -0.000 0.000 0.987 188 N HN 0.346 nan 8.380 nan 0.000 0.431 189 K N 0.793 121.192 120.400 -0.000 0.000 2.148 189 K HA -0.058 4.262 4.320 -0.000 0.000 0.204 189 K C 1.574 178.174 176.600 -0.000 0.000 1.050 189 K CA 1.075 57.362 56.287 -0.000 0.000 0.942 189 K CB 0.054 32.554 32.500 -0.000 0.000 0.724 189 K HN 0.108 nan 8.250 nan 0.000 0.446 190 T N 0.846 115.400 114.554 -0.000 0.000 2.643 190 T HA -0.124 4.226 4.350 -0.000 0.000 0.264 190 T C 1.825 176.525 174.700 -0.000 0.000 1.045 190 T CA 1.391 63.490 62.100 -0.000 0.000 1.155 190 T CB -0.153 68.715 68.868 -0.000 0.000 0.863 190 T HN 0.328 nan 8.240 nan 0.000 0.420 191 R N 0.420 120.920 120.500 -0.000 0.000 2.096 191 R HA 0.046 4.386 4.340 -0.000 0.000 0.235 191 R C 2.455 178.755 176.300 -0.000 0.000 1.127 191 R CA 1.135 57.235 56.100 -0.000 0.000 0.968 191 R CB -0.527 29.773 30.300 -0.000 0.000 0.861 191 R HN 0.405 nan 8.270 nan 0.000 0.440 192 I N 0.944 121.514 120.570 -0.000 0.000 2.286 192 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 192 I C 1.496 177.613 176.117 -0.000 0.000 1.115 192 I CA 1.188 62.488 61.300 -0.000 0.000 1.392 192 I CB -0.266 37.734 38.000 -0.000 0.000 1.065 192 I HN 0.126 nan 8.210 nan 0.000 0.418 193 D N 0.782 121.182 120.400 -0.000 0.000 2.117 193 D HA -0.153 4.487 4.640 -0.000 0.000 0.198 193 D C 2.079 178.379 176.300 -0.000 0.000 0.982 193 D CA 1.209 55.209 54.000 -0.000 0.000 0.828 193 D CB -0.194 40.606 40.800 -0.000 0.000 0.967 193 D HN 0.420 nan 8.370 nan 0.000 0.464 194 E N 0.689 120.889 120.200 -0.000 0.000 2.150 194 E HA -0.055 4.295 4.350 -0.000 0.000 0.193 194 E C 2.008 178.608 176.600 -0.000 0.000 0.985 194 E CA 0.790 57.190 56.400 -0.000 0.000 0.814 194 E CB 0.015 29.715 29.700 -0.000 0.000 0.752 194 E HN 0.158 nan 8.360 nan 0.000 0.466 195 A N 1.438 124.258 122.820 -0.000 0.000 2.014 195 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 195 A C 1.883 179.467 177.584 -0.000 0.000 1.163 195 A CA 1.087 53.124 52.037 -0.000 0.000 0.652 195 A CB -0.510 18.490 19.000 -0.000 0.000 0.808 195 A HN 0.218 nan 8.150 nan 0.000 0.449 196 N N -0.185 118.514 118.700 -0.000 0.000 2.250 196 N HA -0.183 4.557 4.740 -0.000 0.000 0.181 196 N C 2.016 177.526 175.510 -0.000 0.000 1.017 196 N CA 1.170 54.220 53.050 -0.000 0.000 0.866 196 N CB -0.096 38.391 38.487 -0.000 0.000 0.985 196 N HN 0.781 nan 8.380 nan 0.000 0.429 197 Q N 0.928 120.728 119.800 -0.000 0.000 2.123 197 Q HA -0.141 4.199 4.340 -0.000 0.000 0.199 197 Q C 1.743 177.743 176.000 -0.000 0.000 0.966 197 Q CA 0.939 56.742 55.803 -0.000 0.000 0.845 197 Q CB -0.429 28.309 28.738 -0.000 0.000 0.907 197 Q HN 0.415 nan 8.270 nan 0.000 0.439 198 R N 0.286 120.786 120.500 -0.000 0.000 2.276 198 R HA 0.225 4.565 4.340 -0.000 0.000 0.203 198 R C 1.839 178.138 176.300 -0.000 0.000 1.017 198 R CA 0.785 56.885 56.100 -0.000 0.000 1.010 198 R CB -0.135 30.164 30.300 -0.000 0.000 0.900 198 R HN 0.240 nan 8.270 nan 0.000 0.469 199 A N 1.193 124.012 122.820 -0.000 0.000 1.943 199 A HA 0.023 4.343 4.320 -0.000 0.000 0.213 199 A C 2.033 179.617 177.584 -0.000 0.000 1.181 199 A CA 1.131 53.168 52.037 -0.000 0.000 0.653 199 A CB -0.449 18.550 19.000 -0.000 0.000 0.833 199 A HN 0.284 nan 8.150 nan 0.000 0.451 200 T N 0.016 114.570 114.554 -0.000 0.000 2.708 200 T HA -0.134 4.216 4.350 -0.000 0.000 0.266 200 T C 1.980 176.680 174.700 -0.000 0.000 1.037 200 T CA 1.634 63.733 62.100 -0.000 0.000 1.146 200 T CB -0.177 68.691 68.868 -0.000 0.000 0.865 200 T HN 0.539 nan 8.240 nan 0.000 0.435 201 K N 1.320 121.720 120.400 -0.000 0.000 2.001 201 K HA -0.130 4.190 4.320 -0.000 0.000 0.214 201 K C 2.434 179.034 176.600 -0.000 0.000 1.050 201 K CA 1.741 58.028 56.287 -0.000 0.000 0.934 201 K CB -0.277 32.223 32.500 -0.000 0.000 0.718 201 K HN 0.444 nan 8.250 nan 0.000 0.443 202 M N 0.014 119.613 119.600 -0.000 0.000 2.549 202 M HA -0.076 4.404 4.480 -0.000 0.000 0.260 202 M C 1.548 177.848 176.300 -0.000 0.000 1.076 202 M CA 0.906 56.206 55.300 -0.000 0.000 1.090 202 M CB -0.231 32.368 32.600 -0.000 0.000 1.418 202 M HN 0.060 nan 8.290 nan 0.000 0.486 203 L N 1.356 122.579 121.223 -0.000 0.000 2.046 203 L HA 0.140 4.480 4.340 -0.000 0.000 0.208 203 L C 1.500 178.370 176.870 -0.000 0.000 1.077 203 L CA 1.523 56.362 54.840 -0.000 0.000 0.747 203 L CB -1.389 40.670 42.059 -0.000 0.000 0.896 203 L HN 0.416 nan 8.230 nan 0.000 0.432 204 G N 0.000 108.800 108.800 -0.000 0.000 5.446 204 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 204 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 204 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 204 G HN 0.000 nan 8.290 nan 0.000 0.925