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 3fc7_1_A DATA FIRST_RESID 142 DATA SEQUENCE SDSPDGIVHL TTNGTILSVN PSXAGRLGAD PDTLVGQQLS AVXDSEAANQ DATA SEQUENCE RLEAGKSAVE NGTATRSEDA VGGRHYHNQY IPVDSHRKSD TFQLVSRDIT 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 142 S HA 0.000 nan 4.470 nan 0.000 0.327 142 S C 0.000 174.607 174.600 0.012 0.000 1.055 142 S CA 0.000 58.206 58.200 0.011 0.000 1.107 142 S CB 0.000 63.209 63.200 0.015 0.000 0.593 143 D N 1.501 121.910 120.400 0.013 0.000 2.137 143 D HA 0.089 4.729 4.640 0.000 0.000 0.202 143 D C 0.271 176.580 176.300 0.015 0.000 0.970 143 D CA 0.914 54.922 54.000 0.013 0.000 0.837 143 D CB 0.005 40.812 40.800 0.012 0.000 0.981 143 D HN 0.263 nan 8.370 nan 0.000 0.475 144 S N 2.663 118.376 115.700 0.021 0.000 2.439 144 S HA 0.278 4.748 4.470 0.000 0.000 0.282 144 S C -2.158 172.456 174.600 0.024 0.000 1.170 144 S CA -1.334 56.880 58.200 0.024 0.000 1.054 144 S CB 0.876 64.096 63.200 0.033 0.000 0.956 144 S HN 0.079 nan 8.310 nan 0.000 0.490 145 P HA -0.026 nan 4.420 nan 0.000 0.271 145 P C -0.281 177.032 177.300 0.022 0.000 1.228 145 P CA -0.129 62.981 63.100 0.017 0.000 0.797 145 P CB 0.400 32.107 31.700 0.013 0.000 0.914 146 D N -0.603 119.809 120.400 0.021 0.000 2.378 146 D HA 0.128 4.768 4.640 0.000 0.000 0.238 146 D C 0.905 177.209 176.300 0.006 0.000 1.180 146 D CA 0.499 54.513 54.000 0.023 0.000 0.895 146 D CB 0.353 41.163 40.800 0.017 0.000 1.192 146 D HN 0.398 nan 8.370 nan 0.000 0.438 147 G N 0.637 109.434 108.800 -0.004 0.000 2.380 147 G HA2 0.458 4.418 3.960 0.000 0.000 0.262 147 G HA3 0.458 4.418 3.960 0.000 0.000 0.262 147 G C -0.133 174.730 174.900 -0.061 0.000 1.243 147 G CA -0.409 44.670 45.100 -0.035 0.000 0.865 147 G HN 0.387 nan 8.290 nan 0.000 0.513 148 I N 1.637 122.172 120.570 -0.058 0.000 2.465 148 I HA 0.473 4.643 4.170 0.000 0.000 0.291 148 I C -0.651 175.415 176.117 -0.085 0.000 1.014 148 I CA -1.103 60.143 61.300 -0.090 0.000 1.093 148 I CB 2.377 40.336 38.000 -0.068 0.000 1.267 148 I HN 0.301 nan 8.210 nan 0.000 0.431 149 V N 5.906 125.730 119.914 -0.150 0.000 2.623 149 V HA 0.450 4.570 4.120 0.000 0.000 0.304 149 V C -1.162 174.792 176.094 -0.234 0.000 1.054 149 V CA -0.380 61.851 62.300 -0.114 0.000 0.882 149 V CB 1.728 33.490 31.823 -0.102 0.000 1.002 149 V HN 0.702 nan 8.190 nan 0.000 0.424 150 H N 6.275 125.246 119.070 -0.165 0.000 2.742 150 H HA 0.663 5.219 4.556 0.000 0.000 0.302 150 H C -0.212 174.943 175.328 -0.288 0.000 1.069 150 H CA 0.176 56.093 56.048 -0.217 0.000 1.446 150 H CB 0.983 30.662 29.762 -0.138 0.000 1.462 150 H HN 0.614 nan 8.280 nan 0.000 0.499 151 L N 1.886 122.851 121.223 -0.430 0.000 2.323 151 L HA 0.425 4.765 4.340 0.000 0.000 0.265 151 L C 0.398 177.047 176.870 -0.369 0.000 1.012 151 L CA -0.794 53.756 54.840 -0.484 0.000 0.820 151 L CB 2.354 43.908 42.059 -0.840 0.000 1.334 151 L HN 0.522 nan 8.230 nan 0.000 0.427 152 T N -0.639 113.819 114.554 -0.161 0.000 2.922 152 T HA 0.056 4.406 4.350 0.000 0.000 0.285 152 T C 0.996 175.762 174.700 0.110 0.000 1.005 152 T CA -0.110 61.978 62.100 -0.020 0.000 1.061 152 T CB 1.623 70.492 68.868 0.001 0.000 1.007 152 T HN 0.790 nan 8.240 nan 0.000 0.502 153 T N 1.976 116.653 114.554 0.204 0.000 2.929 153 T HA -0.089 4.261 4.350 0.000 0.000 0.271 153 T C 1.401 176.183 174.700 0.136 0.000 1.085 153 T CA 1.288 63.535 62.100 0.245 0.000 1.125 153 T CB -0.236 68.729 68.868 0.162 0.000 0.874 153 T HN 0.412 nan 8.240 nan 0.000 0.494 154 N N 0.347 119.098 118.700 0.086 0.000 2.398 154 N HA 0.188 4.928 4.740 0.000 0.000 0.188 154 N C 1.398 176.938 175.510 0.050 0.000 1.122 154 N CA 0.861 53.943 53.050 0.054 0.000 0.866 154 N CB 0.451 38.958 38.487 0.034 0.000 0.970 154 N HN 0.638 nan 8.380 nan 0.000 0.462 155 G N -0.209 108.629 108.800 0.063 0.000 2.184 155 G HA2 -0.225 3.735 3.960 0.000 0.000 0.206 155 G HA3 -0.225 3.735 3.960 0.000 0.000 0.206 155 G C 0.074 174.979 174.900 0.008 0.000 0.995 155 G CA -0.106 45.022 45.100 0.047 0.000 0.651 155 G HN 0.273 nan 8.290 nan 0.000 0.511 156 T N 1.773 116.324 114.554 -0.005 0.000 2.834 156 T HA 0.465 4.815 4.350 0.000 0.000 0.298 156 T C 0.973 175.645 174.700 -0.046 0.000 0.966 156 T CA 0.087 62.175 62.100 -0.020 0.000 1.141 156 T CB 1.023 69.882 68.868 -0.016 0.000 0.905 156 T HN 0.310 nan 8.240 nan 0.000 0.535 157 I N 4.840 125.385 120.570 -0.041 0.000 2.494 157 I HA -0.029 4.141 4.170 0.000 0.000 0.289 157 I C 0.925 177.017 176.117 -0.041 0.000 1.106 157 I CA -0.377 60.893 61.300 -0.049 0.000 1.369 157 I CB 0.548 38.526 38.000 -0.037 0.000 1.410 157 I HN 0.489 nan 8.210 nan 0.000 0.523 158 L N 4.229 125.426 121.223 -0.043 0.000 2.179 158 L HA 0.120 4.460 4.340 0.000 0.000 0.208 158 L C 0.887 177.729 176.870 -0.047 0.000 1.096 158 L CA 1.126 55.941 54.840 -0.042 0.000 0.779 158 L CB -0.774 41.262 42.059 -0.039 0.000 0.922 158 L HN 0.587 nan 8.230 nan 0.000 0.443 159 S N -2.217 113.478 115.700 -0.009 0.000 2.552 159 S HA 0.631 5.101 4.470 0.000 0.000 0.272 159 S C -1.628 173.001 174.600 0.050 0.000 1.150 159 S CA -0.493 57.707 58.200 -0.001 0.000 0.849 159 S CB 1.917 65.076 63.200 -0.069 0.000 1.113 159 S HN -0.237 nan 8.310 nan 0.000 0.458 160 V N 4.343 124.274 119.914 0.028 0.000 2.655 160 V HA 0.475 4.595 4.120 0.000 0.000 0.301 160 V C -0.088 176.018 176.094 0.019 0.000 1.082 160 V CA -0.734 61.579 62.300 0.021 0.000 0.899 160 V CB 1.435 33.253 31.823 -0.008 0.000 1.014 160 V HN 1.054 nan 8.190 nan 0.000 0.429 161 N N 6.207 124.923 118.700 0.027 0.000 2.121 161 N HA -0.078 4.662 4.740 0.000 0.000 0.260 161 N C -1.706 173.806 175.510 0.004 0.000 1.229 161 N CA -0.132 52.926 53.050 0.014 0.000 0.830 161 N CB 0.982 39.470 38.487 0.001 0.000 1.073 161 N HN 0.495 nan 8.380 nan 0.000 0.465 162 P HA -0.044 nan 4.420 nan 0.000 0.218 162 P C 0.053 177.355 177.300 0.002 0.000 1.149 162 P CA 0.839 63.940 63.100 0.002 0.000 0.817 162 P CB 0.260 31.962 31.700 0.003 0.000 0.785 166 G N 0.439 109.238 108.800 -0.001 0.000 2.440 166 G HA2 -0.225 3.735 3.960 0.000 0.000 0.218 166 G HA3 -0.225 3.735 3.960 0.000 0.000 0.218 166 G C 1.560 176.466 174.900 0.010 0.000 1.154 166 G CA 1.551 46.655 45.100 0.005 0.000 0.767 166 G HN 0.580 nan 8.290 nan 0.000 0.552 167 R N -0.475 120.033 120.500 0.012 0.000 2.115 167 R HA -0.105 4.235 4.340 0.000 0.000 0.239 167 R C 2.324 178.630 176.300 0.009 0.000 1.133 167 R CA 1.483 57.595 56.100 0.021 0.000 0.935 167 R CB -0.511 29.797 30.300 0.013 0.000 0.853 167 R HN 0.292 nan 8.270 nan 0.000 0.433 168 L N 0.622 121.839 121.223 -0.009 0.000 2.549 168 L HA 0.018 4.358 4.340 0.000 0.000 0.230 168 L C 1.276 178.144 176.870 -0.003 0.000 1.162 168 L CA 1.795 56.628 54.840 -0.011 0.000 0.834 168 L CB -1.125 40.921 42.059 -0.022 0.000 0.947 168 L HN 0.653 nan 8.230 nan 0.000 0.452 169 G N -0.808 107.993 108.800 0.002 0.000 2.273 169 G HA2 -0.074 3.886 3.960 0.000 0.000 0.280 169 G HA3 -0.074 3.886 3.960 0.000 0.000 0.280 169 G C 0.348 175.248 174.900 0.000 0.000 1.047 169 G CA 0.551 45.653 45.100 0.004 0.000 0.869 169 G HN 0.788 nan 8.290 nan 0.000 0.502 170 A N -0.797 122.022 122.820 -0.003 0.000 2.564 170 A HA 0.823 5.143 4.320 0.000 0.000 0.288 170 A C -0.419 177.161 177.584 -0.005 0.000 1.164 170 A CA 0.118 52.152 52.037 -0.004 0.000 0.712 170 A CB 1.374 20.371 19.000 -0.006 0.000 1.303 170 A HN 0.887 nan 8.150 nan 0.000 0.418 171 D N -0.589 119.807 120.400 -0.006 0.000 2.268 171 D HA 0.486 5.126 4.640 0.000 0.000 0.249 171 D C -2.363 173.931 176.300 -0.009 0.000 1.008 171 D CA -1.979 52.017 54.000 -0.007 0.000 0.939 171 D CB 1.167 41.964 40.800 -0.006 0.000 1.170 171 D HN 0.020 nan 8.370 nan 0.000 0.468 172 P HA -0.086 nan 4.420 nan 0.000 0.221 172 P C 0.207 177.498 177.300 -0.015 0.000 1.145 172 P CA 1.070 64.162 63.100 -0.013 0.000 0.795 172 P CB 0.249 31.941 31.700 -0.014 0.000 0.775 173 D N -1.941 118.451 120.400 -0.013 0.000 2.183 173 D HA -0.089 4.551 4.640 0.000 0.000 0.203 173 D C 1.764 178.056 176.300 -0.013 0.000 0.969 173 D CA 1.400 55.392 54.000 -0.014 0.000 0.842 173 D CB -0.782 40.011 40.800 -0.012 0.000 0.957 173 D HN 0.244 nan 8.370 nan 0.000 0.484 174 T N -0.918 113.629 114.554 -0.011 0.000 3.014 174 T HA 0.069 4.419 4.350 0.000 0.000 0.263 174 T C 2.119 176.812 174.700 -0.012 0.000 1.078 174 T CA 0.259 62.353 62.100 -0.010 0.000 1.135 174 T CB -0.155 68.708 68.868 -0.008 0.000 0.895 174 T HN 0.097 nan 8.240 nan 0.000 0.480 175 L N 1.785 123.000 121.223 -0.013 0.000 2.072 175 L HA -0.009 4.331 4.340 0.000 0.000 0.205 175 L C 2.911 179.770 176.870 -0.018 0.000 1.079 175 L CA 0.920 55.751 54.840 -0.016 0.000 0.752 175 L CB -0.725 41.324 42.059 -0.017 0.000 0.906 175 L HN 0.257 nan 8.230 nan 0.000 0.436 176 V N -2.946 116.957 119.914 -0.020 0.000 2.626 176 V HA -0.024 4.096 4.120 0.000 0.000 0.252 176 V C 2.269 178.350 176.094 -0.022 0.000 1.067 176 V CA 1.588 63.874 62.300 -0.024 0.000 1.081 176 V CB -1.557 30.250 31.823 -0.028 0.000 0.686 176 V HN 0.384 nan 8.190 nan 0.000 0.468 177 G N -0.787 108.002 108.800 -0.018 0.000 2.484 177 G HA2 -0.053 3.907 3.960 0.000 0.000 0.218 177 G HA3 -0.053 3.907 3.960 0.000 0.000 0.218 177 G C 0.851 175.742 174.900 -0.015 0.000 1.130 177 G CA 0.062 45.153 45.100 -0.016 0.000 0.784 177 G HN 0.582 nan 8.290 nan 0.000 0.543 178 Q N -0.391 119.400 119.800 -0.015 0.000 2.354 178 Q HA 0.399 4.739 4.340 0.000 0.000 0.244 178 Q C 0.026 176.019 176.000 -0.012 0.000 0.969 178 Q CA -0.454 55.342 55.803 -0.012 0.000 0.885 178 Q CB 0.839 29.570 28.738 -0.011 0.000 1.241 178 Q HN 0.190 nan 8.270 nan 0.000 0.461 179 Q N 1.157 120.954 119.800 -0.006 0.000 2.330 179 Q HA -0.025 4.315 4.340 0.000 0.000 0.279 179 Q C 0.204 176.203 176.000 -0.002 0.000 1.024 179 Q CA 0.220 56.022 55.803 -0.002 0.000 0.900 179 Q CB 0.697 29.436 28.738 0.002 0.000 1.221 179 Q HN 0.706 nan 8.270 nan 0.000 0.396 180 L N 2.872 124.096 121.223 0.001 0.000 2.127 180 L HA -0.160 4.180 4.340 0.000 0.000 0.211 180 L C 1.488 178.360 176.870 0.003 0.000 1.089 180 L CA 2.439 57.279 54.840 0.001 0.000 0.757 180 L CB -0.444 41.623 42.059 0.015 0.000 0.899 180 L HN 0.806 nan 8.230 nan 0.000 0.434 181 S N -1.405 114.300 115.700 0.009 0.000 2.593 181 S HA 0.221 4.691 4.470 0.000 0.000 0.217 181 S C 1.746 176.348 174.600 0.004 0.000 0.966 181 S CA 0.240 58.444 58.200 0.008 0.000 0.914 181 S CB -0.349 62.858 63.200 0.012 0.000 0.776 181 S HN 0.425 nan 8.310 nan 0.000 0.523 182 A N 0.534 123.355 122.820 0.001 0.000 2.238 182 A HA 0.567 4.887 4.320 0.000 0.000 0.208 182 A C 0.732 178.314 177.584 -0.003 0.000 1.177 182 A CA 0.109 52.146 52.037 -0.001 0.000 0.804 182 A CB -0.010 18.989 19.000 -0.002 0.000 0.823 182 A HN 0.386 nan 8.150 nan 0.000 0.482 186 S N 2.248 117.954 115.700 0.010 0.000 2.348 186 S HA -0.166 4.304 4.470 0.000 0.000 0.221 186 S C 1.632 176.239 174.600 0.012 0.000 1.033 186 S CA 0.619 58.825 58.200 0.010 0.000 1.010 186 S CB -0.110 63.095 63.200 0.008 0.000 0.891 186 S HN 0.610 nan 8.310 nan 0.000 0.442 187 E N 1.403 121.610 120.200 0.012 0.000 2.097 187 E HA -0.184 4.166 4.350 0.000 0.000 0.196 187 E C 2.232 178.842 176.600 0.017 0.000 1.000 187 E CA 1.369 57.776 56.400 0.012 0.000 0.804 187 E CB -0.318 29.389 29.700 0.011 0.000 0.740 187 E HN 0.472 nan 8.360 nan 0.000 0.454 188 A N 0.961 123.794 122.820 0.023 0.000 1.897 188 A HA -0.002 4.318 4.320 0.000 0.000 0.215 188 A C 2.433 180.039 177.584 0.037 0.000 1.181 188 A CA 1.863 53.920 52.037 0.033 0.000 0.620 188 A CB -0.656 18.368 19.000 0.039 0.000 0.821 188 A HN 0.314 nan 8.150 nan 0.000 0.443 189 A N 0.787 123.625 122.820 0.030 0.000 1.884 189 A HA -0.305 4.015 4.320 0.000 0.000 0.219 189 A C 1.936 179.546 177.584 0.044 0.000 1.197 189 A CA 2.183 54.243 52.037 0.039 0.000 0.637 189 A CB -0.900 18.116 19.000 0.026 0.000 0.827 189 A HN 0.548 nan 8.150 nan 0.000 0.450 190 N N -0.273 118.443 118.700 0.026 0.000 2.036 190 N HA -0.251 4.489 4.740 0.000 0.000 0.199 190 N C 1.889 177.398 175.510 -0.001 0.000 1.036 190 N CA 2.132 55.190 53.050 0.014 0.000 0.870 190 N CB -0.664 37.827 38.487 0.006 0.000 1.055 190 N HN 0.721 nan 8.380 nan 0.000 0.436 191 Q N 0.163 119.962 119.800 -0.002 0.000 2.084 191 Q HA 0.031 4.371 4.340 0.000 0.000 0.202 191 Q C 2.223 178.186 176.000 -0.062 0.000 0.978 191 Q CA 1.018 56.803 55.803 -0.029 0.000 0.844 191 Q CB -0.007 28.725 28.738 -0.010 0.000 0.898 191 Q HN 0.327 nan 8.270 nan 0.000 0.426 192 R N -0.088 120.421 120.500 0.016 0.000 2.091 192 R HA -0.169 4.171 4.340 0.000 0.000 0.238 192 R C 2.155 178.442 176.300 -0.022 0.000 1.136 192 R CA 1.138 57.292 56.100 0.091 0.000 0.959 192 R CB -0.304 30.139 30.300 0.239 0.000 0.856 192 R HN 0.195 nan 8.270 nan 0.000 0.437 193 L N 1.010 122.256 121.223 0.038 0.000 2.156 193 L HA -0.126 4.214 4.340 0.000 0.000 0.208 193 L C 2.230 179.030 176.870 -0.117 0.000 1.095 193 L CA 1.522 56.393 54.840 0.052 0.000 0.770 193 L CB -0.147 41.963 42.059 0.086 0.000 0.914 193 L HN 0.102 nan 8.230 nan 0.000 0.439 194 E N -0.430 119.683 120.200 -0.145 0.000 2.051 194 E HA -0.221 4.130 4.350 0.000 0.000 0.192 194 E C 2.221 178.631 176.600 -0.315 0.000 0.991 194 E CA 1.234 57.528 56.400 -0.177 0.000 0.799 194 E CB -0.354 29.270 29.700 -0.127 0.000 0.748 194 E HN 0.544 nan 8.360 nan 0.000 0.449 195 A N 1.293 123.829 122.820 -0.473 0.000 1.884 195 A HA -0.189 4.131 4.320 0.000 0.000 0.219 195 A C 2.523 179.570 177.584 -0.894 0.000 1.197 195 A CA 2.380 53.951 52.037 -0.776 0.000 0.637 195 A CB -1.332 16.883 19.000 -1.308 0.000 0.827 195 A HN 0.368 nan 8.150 nan 0.000 0.450 196 G N -0.915 107.228 108.800 -1.096 0.000 2.448 196 G HA2 -0.190 3.770 3.960 0.000 0.000 0.219 196 G HA3 -0.190 3.770 3.960 0.000 0.000 0.219 196 G C 1.641 175.997 174.900 -0.905 0.000 1.127 196 G CA 1.127 45.342 45.100 -1.475 0.000 0.766 196 G HN 0.609 nan 8.290 nan 0.000 0.552 197 K N 0.381 120.481 120.400 -0.500 0.000 2.002 197 K HA -0.046 4.275 4.320 0.000 0.000 0.209 197 K C 2.841 179.308 176.600 -0.222 0.000 1.048 197 K CA 1.260 57.398 56.287 -0.248 0.000 0.930 197 K CB -0.361 32.051 32.500 -0.147 0.000 0.714 197 K HN 0.251 nan 8.250 nan 0.000 0.438 198 S N 0.595 116.150 115.700 -0.242 0.000 2.359 198 S HA -0.244 4.226 4.470 0.000 0.000 0.223 198 S C 2.082 176.581 174.600 -0.169 0.000 1.039 198 S CA 1.540 59.631 58.200 -0.183 0.000 1.042 198 S CB -0.414 62.672 63.200 -0.190 0.000 0.915 198 S HN 0.397 nan 8.310 nan 0.000 0.439 199 A N 0.832 123.514 122.820 -0.230 0.000 1.896 199 A HA -0.139 4.181 4.320 0.000 0.000 0.220 199 A C 2.380 179.903 177.584 -0.102 0.000 1.206 199 A CA 2.326 54.270 52.037 -0.156 0.000 0.647 199 A CB -1.376 17.515 19.000 -0.181 0.000 0.828 199 A HN 0.487 nan 8.150 nan 0.000 0.455 200 V N -0.269 119.566 119.914 -0.131 0.000 2.343 200 V HA -0.287 3.833 4.120 0.000 0.000 0.247 200 V C 2.455 178.531 176.094 -0.032 0.000 1.051 200 V CA 2.428 64.700 62.300 -0.047 0.000 1.036 200 V CB -0.850 30.964 31.823 -0.016 0.000 0.654 200 V HN 0.663 nan 8.190 nan 0.000 0.451 201 E N 0.284 120.452 120.200 -0.053 0.000 2.051 201 E HA -0.176 4.174 4.350 0.000 0.000 0.192 201 E C 1.738 178.326 176.600 -0.020 0.000 0.991 201 E CA 1.368 57.748 56.400 -0.033 0.000 0.799 201 E CB -0.164 29.509 29.700 -0.045 0.000 0.748 201 E HN 0.589 nan 8.360 nan 0.000 0.449 202 N N -0.408 118.274 118.700 -0.030 0.000 2.398 202 N HA 0.007 4.747 4.740 0.000 0.000 0.188 202 N C 0.669 176.178 175.510 -0.003 0.000 1.122 202 N CA 0.850 53.890 53.050 -0.017 0.000 0.866 202 N CB 1.226 39.698 38.487 -0.026 0.000 0.970 202 N HN 0.242 nan 8.380 nan 0.000 0.462 203 G N 1.054 109.855 108.800 0.002 0.000 2.198 203 G HA2 -0.252 3.708 3.960 0.000 0.000 0.260 203 G HA3 -0.252 3.708 3.960 0.000 0.000 0.260 203 G C 0.053 174.966 174.900 0.021 0.000 1.025 203 G CA 1.011 46.124 45.100 0.021 0.000 0.769 203 G HN 0.481 nan 8.290 nan 0.000 0.507 204 T N -1.073 113.486 114.554 0.008 0.000 2.912 204 T HA 0.781 5.131 4.350 0.000 0.000 0.299 204 T C 0.486 175.195 174.700 0.015 0.000 1.052 204 T CA 0.782 62.889 62.100 0.013 0.000 0.996 204 T CB 1.328 70.200 68.868 0.007 0.000 1.070 204 T HN 1.727 nan 8.240 nan 0.000 0.465 205 A N 2.952 125.791 122.820 0.031 0.000 2.466 205 A HA 0.596 4.916 4.320 0.000 0.000 0.238 205 A C 0.386 177.998 177.584 0.047 0.000 1.074 205 A CA 0.188 52.253 52.037 0.046 0.000 0.774 205 A CB -0.038 18.991 19.000 0.048 0.000 1.015 205 A HN 0.899 nan 8.150 nan 0.000 0.498 206 T N 1.017 115.619 114.554 0.080 0.000 2.942 206 T HA 0.558 4.908 4.350 0.000 0.000 0.327 206 T C -0.887 173.910 174.700 0.162 0.000 1.360 206 T CA -0.603 61.549 62.100 0.087 0.000 1.055 206 T CB 1.182 70.069 68.868 0.032 0.000 1.261 206 T HN 0.784 nan 8.240 nan 0.000 0.485 207 R N 1.054 121.618 120.500 0.107 0.000 2.795 207 R HA 0.879 5.219 4.340 0.000 0.000 0.275 207 R C -0.996 175.328 176.300 0.039 0.000 0.981 207 R CA -1.039 55.076 56.100 0.024 0.000 0.917 207 R CB 2.079 32.361 30.300 -0.031 0.000 1.202 207 R HN 0.718 nan 8.270 nan 0.000 0.469 208 S N 0.493 116.194 115.700 0.001 0.000 2.550 208 S HA 0.529 4.999 4.470 0.000 0.000 0.270 208 S C -1.224 173.373 174.600 -0.006 0.000 1.145 208 S CA -1.078 57.153 58.200 0.051 0.000 0.852 208 S CB 2.237 65.522 63.200 0.140 0.000 1.119 208 S HN 0.482 nan 8.310 nan 0.000 0.465 209 E N 1.179 121.421 120.200 0.070 0.000 2.183 209 E HA 0.625 4.975 4.350 0.000 0.000 0.271 209 E C -1.278 175.408 176.600 0.143 0.000 0.919 209 E CA -0.401 56.078 56.400 0.131 0.000 0.781 209 E CB 1.486 31.287 29.700 0.169 0.000 1.140 209 E HN 0.735 nan 8.360 nan 0.000 0.402 210 D N 0.228 120.738 120.400 0.183 0.000 2.490 210 D HA 0.634 5.275 4.640 0.000 0.000 0.232 210 D C -1.210 175.181 176.300 0.152 0.000 1.053 210 D CA -1.171 52.925 54.000 0.160 0.000 0.914 210 D CB 1.359 42.246 40.800 0.145 0.000 1.431 210 D HN 0.305 nan 8.370 nan 0.000 0.483 211 A N 0.831 123.679 122.820 0.046 0.000 2.273 211 A HA 0.605 4.925 4.320 0.000 0.000 0.320 211 A C -0.766 176.801 177.584 -0.028 0.000 1.358 211 A CA -0.599 51.351 52.037 -0.144 0.000 0.910 211 A CB 0.339 19.166 19.000 -0.288 0.000 1.159 211 A HN 0.376 nan 8.150 nan 0.000 0.526 212 V N 2.450 122.406 119.914 0.071 0.000 2.680 212 V HA 0.826 4.946 4.120 0.000 0.000 0.309 212 V C 1.016 177.171 176.094 0.101 0.000 1.052 212 V CA 0.545 62.915 62.300 0.117 0.000 0.908 212 V CB 0.963 32.896 31.823 0.184 0.000 1.001 212 V HN 1.984 nan 8.190 nan 0.000 0.431 213 G N 3.933 112.764 108.800 0.051 0.000 2.527 213 G HA2 -0.111 3.849 3.960 0.000 0.000 0.268 213 G HA3 -0.111 3.849 3.960 0.000 0.000 0.268 213 G C 0.836 175.726 174.900 -0.017 0.000 1.175 213 G CA 0.292 45.413 45.100 0.034 0.000 0.962 213 G HN 1.668 nan 8.290 nan 0.000 0.560 214 G N 0.290 109.074 108.800 -0.026 0.000 3.141 214 G HA2 0.473 4.433 3.960 0.000 0.000 0.218 214 G HA3 0.473 4.433 3.960 0.000 0.000 0.218 214 G C 0.741 175.563 174.900 -0.131 0.000 1.170 214 G CA 0.822 45.886 45.100 -0.060 0.000 0.769 214 G HN 0.698 nan 8.290 nan 0.000 0.546 215 R N -0.284 120.101 120.500 -0.192 0.000 2.828 215 R HA 0.535 4.875 4.340 0.000 0.000 0.264 215 R C -0.926 175.026 176.300 -0.581 0.000 1.022 215 R CA -0.841 55.063 56.100 -0.327 0.000 1.021 215 R CB 1.274 31.360 30.300 -0.355 0.000 1.163 215 R HN 0.168 nan 8.270 nan 0.000 0.494 216 H N 0.663 119.443 119.070 -0.484 0.000 2.529 216 H HA 0.374 4.930 4.556 0.000 0.000 0.348 216 H C -0.951 173.987 175.328 -0.651 0.000 1.152 216 H CA -0.367 55.449 56.048 -0.386 0.000 1.202 216 H CB 1.677 31.339 29.762 -0.166 0.000 1.562 216 H HN 0.441 nan 8.280 nan 0.000 0.515 217 Y N -0.296 120.103 120.300 0.165 0.000 2.492 217 Y HA 0.161 4.711 4.550 0.000 0.000 0.346 217 Y C -0.118 175.871 175.900 0.149 0.000 0.997 217 Y CA -0.854 57.318 58.100 0.120 0.000 1.025 217 Y CB 1.594 40.090 38.460 0.060 0.000 1.263 217 Y HN 0.644 nan 8.280 nan 0.000 0.454 218 H N 1.920 121.109 119.070 0.198 0.000 2.551 218 H HA 0.529 5.085 4.556 0.000 0.000 0.321 218 H C -1.461 173.911 175.328 0.073 0.000 1.028 218 H CA -0.749 55.370 56.048 0.119 0.000 1.215 218 H CB 0.519 30.323 29.762 0.070 0.000 1.414 218 H HN 0.721 nan 8.280 nan 0.000 0.480 219 N N 3.720 122.256 118.700 -0.275 0.000 2.430 219 N HA 0.245 4.985 4.740 0.000 0.000 0.292 219 N C -1.012 174.181 175.510 -0.528 0.000 1.051 219 N CA -0.789 52.035 53.050 -0.376 0.000 0.917 219 N CB 1.746 40.021 38.487 -0.353 0.000 1.164 219 N HN 0.586 nan 8.380 nan 0.000 0.484 220 Q N 1.349 120.850 119.800 -0.498 0.000 2.312 220 Q HA 0.404 4.744 4.340 0.000 0.000 0.263 220 Q C -1.412 174.298 176.000 -0.483 0.000 0.995 220 Q CA -0.681 54.931 55.803 -0.320 0.000 0.853 220 Q CB 1.639 30.317 28.738 -0.100 0.000 1.300 220 Q HN 0.585 nan 8.270 nan 0.000 0.448 221 Y N 2.355 122.648 120.300 -0.011 0.000 2.326 221 Y HA 0.482 5.032 4.550 0.000 0.000 0.331 221 Y C -0.468 175.440 175.900 0.014 0.000 0.962 221 Y CA -0.638 57.470 58.100 0.012 0.000 1.167 221 Y CB 0.996 39.343 38.460 -0.189 0.000 1.148 221 Y HN 0.434 nan 8.280 nan 0.000 0.463 222 I N 6.266 126.961 120.570 0.208 0.000 2.437 222 I HA 0.313 4.483 4.170 0.000 0.000 0.279 222 I C -2.447 173.776 176.117 0.176 0.000 1.028 222 I CA -2.450 58.928 61.300 0.130 0.000 1.142 222 I CB 1.461 39.501 38.000 0.066 0.000 1.266 222 I HN 0.318 nan 8.210 nan 0.000 0.461 223 P HA -0.020 nan 4.420 nan 0.000 0.262 223 P C -0.302 177.057 177.300 0.098 0.000 1.182 223 P CA 0.178 63.362 63.100 0.139 0.000 0.761 223 P CB 0.569 32.308 31.700 0.066 0.000 0.795 224 V N 3.562 123.535 119.914 0.100 0.000 2.567 224 V HA 0.117 4.237 4.120 0.000 0.000 0.289 224 V C 0.619 176.712 176.094 -0.001 0.000 1.049 224 V CA -0.267 62.063 62.300 0.049 0.000 0.969 224 V CB 0.238 32.099 31.823 0.064 0.000 0.995 224 V HN 0.598 nan 8.190 nan 0.000 0.471 225 D N 2.383 122.751 120.400 -0.053 0.000 2.697 225 D HA -0.201 4.439 4.640 0.000 0.000 0.235 225 D C 1.553 177.703 176.300 -0.250 0.000 1.167 225 D CA 1.090 54.984 54.000 -0.176 0.000 0.656 225 D CB -0.991 39.722 40.800 -0.146 0.000 1.025 225 D HN 0.698 nan 8.370 nan 0.000 0.419 226 S N -0.521 115.086 115.700 -0.156 0.000 2.472 226 S HA -0.395 4.075 4.470 0.000 0.000 0.292 226 S C 1.617 176.191 174.600 -0.043 0.000 1.175 226 S CA 2.681 60.844 58.200 -0.060 0.000 1.249 226 S CB -0.195 63.032 63.200 0.045 0.000 1.208 226 S HN 0.811 nan 8.310 nan 0.000 0.442 227 H N 0.912 119.997 119.070 0.024 0.000 2.260 227 H HA 0.107 4.663 4.556 0.000 0.000 0.304 227 H C 2.357 177.698 175.328 0.021 0.000 1.059 227 H CA 1.153 57.212 56.048 0.020 0.000 1.305 227 H CB -0.750 29.021 29.762 0.016 0.000 1.388 227 H HN 0.517 nan 8.280 nan 0.000 0.496 228 R N 0.943 121.407 120.500 -0.060 0.000 2.070 228 R HA -0.051 4.289 4.340 0.000 0.000 0.233 228 R C 1.852 178.136 176.300 -0.026 0.000 1.137 228 R CA 1.785 57.880 56.100 -0.009 0.000 0.945 228 R CB -0.262 30.034 30.300 -0.007 0.000 0.845 228 R HN 0.304 nan 8.270 nan 0.000 0.430 229 K N 2.204 122.564 120.400 -0.065 0.000 2.500 229 K HA 0.085 4.405 4.320 0.000 0.000 0.206 229 K C -0.275 176.328 176.600 0.006 0.000 1.034 229 K CA 0.074 56.346 56.287 -0.025 0.000 1.179 229 K CB 0.403 32.884 32.500 -0.032 0.000 0.884 229 K HN 0.289 nan 8.250 nan 0.000 0.493 230 S N 0.424 116.130 115.700 0.009 0.000 3.911 230 S HA -0.013 4.457 4.470 0.000 0.000 0.188 230 S C 0.194 174.824 174.600 0.050 0.000 1.147 230 S CA -0.021 58.198 58.200 0.031 0.000 0.961 230 S CB 0.056 63.272 63.200 0.025 0.000 1.582 230 S HN 0.323 nan 8.310 nan 0.000 0.458 231 D N 0.148 120.593 120.400 0.075 0.000 2.059 231 D HA 0.051 4.691 4.640 0.000 0.000 0.398 231 D C 0.072 176.453 176.300 0.134 0.000 1.003 231 D CA 0.839 54.889 54.000 0.083 0.000 0.916 231 D CB 1.180 42.009 40.800 0.048 0.000 1.647 231 D HN 0.668 nan 8.370 nan 0.000 0.529 232 T N -0.998 113.644 114.554 0.147 0.000 2.906 232 T HA 0.721 5.071 4.350 0.000 0.000 0.295 232 T C -0.510 174.350 174.700 0.268 0.000 1.075 232 T CA -0.809 61.376 62.100 0.142 0.000 1.005 232 T CB 2.122 71.017 68.868 0.046 0.000 1.136 232 T HN 0.054 nan 8.240 nan 0.000 0.498 233 F N -1.249 118.718 119.950 0.028 0.000 2.686 233 F HA 0.689 5.216 4.527 0.000 0.000 0.311 233 F C -1.069 174.703 175.800 -0.048 0.000 1.128 233 F CA -1.433 56.574 58.000 0.011 0.000 0.946 233 F CB 1.468 40.494 39.000 0.044 0.000 1.336 233 F HN 0.591 nan 8.300 nan 0.000 0.457 234 Q N 2.156 121.944 119.800 -0.021 0.000 2.256 234 Q HA 0.511 4.851 4.340 0.000 0.000 0.254 234 Q C -1.255 174.741 176.000 -0.007 0.000 0.916 234 Q CA -0.998 54.658 55.803 -0.245 0.000 0.932 234 Q CB 2.242 30.805 28.738 -0.292 0.000 1.207 234 Q HN 0.656 nan 8.270 nan 0.000 0.426 235 L N 3.418 124.568 121.223 -0.123 0.000 2.262 235 L HA 0.370 4.710 4.340 0.000 0.000 0.288 235 L C -1.242 175.507 176.870 -0.202 0.000 1.035 235 L CA -0.452 54.317 54.840 -0.119 0.000 0.820 235 L CB 1.188 43.218 42.059 -0.048 0.000 1.204 235 L HN 0.355 nan 8.230 nan 0.000 0.424 236 V N 4.315 124.101 119.914 -0.213 0.000 2.432 236 V HA 0.480 4.600 4.120 0.000 0.000 0.275 236 V C 0.384 176.385 176.094 -0.155 0.000 1.043 236 V CA -0.199 62.012 62.300 -0.148 0.000 0.925 236 V CB 1.093 32.862 31.823 -0.089 0.000 0.985 236 V HN 0.878 nan 8.190 nan 0.000 0.466 237 S N 5.710 121.348 115.700 -0.102 0.000 2.640 237 S HA 0.547 5.017 4.470 0.000 0.000 0.320 237 S C -0.467 174.169 174.600 0.060 0.000 1.097 237 S CA -0.779 57.380 58.200 -0.067 0.000 1.092 237 S CB 0.540 63.636 63.200 -0.174 0.000 0.988 237 S HN 0.761 nan 8.310 nan 0.000 0.470 238 R N 3.102 123.697 120.500 0.159 0.000 2.294 238 R HA 0.285 4.625 4.340 0.000 0.000 0.319 238 R C -0.983 175.493 176.300 0.293 0.000 0.984 238 R CA -0.594 55.617 56.100 0.186 0.000 0.861 238 R CB 0.720 31.118 30.300 0.163 0.000 1.104 238 R HN 0.563 nan 8.270 nan 0.000 0.451 239 D N 5.307 125.858 120.400 0.251 0.000 2.325 239 D HA 0.042 4.682 4.640 0.000 0.000 0.251 239 D C 0.594 176.905 176.300 0.019 0.000 1.196 239 D CA -0.219 53.859 54.000 0.129 0.000 0.866 239 D CB 0.733 41.611 40.800 0.129 0.000 1.101 239 D HN 0.650 nan 8.370 nan 0.000 0.476 240 I N 0.502 121.050 120.570 -0.036 0.000 3.856 240 I HA 0.209 4.379 4.170 0.000 0.000 0.330 240 I C 0.300 176.391 176.117 -0.043 0.000 1.546 240 I CA -0.679 60.610 61.300 -0.019 0.000 1.132 240 I CB 0.222 38.227 38.000 0.009 0.000 1.157 240 I HN -0.000 nan 8.210 nan 0.000 0.440 241 T N 0.000 114.523 114.554 -0.052 0.000 3.816 241 T HA 0.000 4.350 4.350 0.000 0.000 0.228 241 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 241 T CB 0.000 68.849 68.868 -0.032 0.000 0.612 241 T HN 0.000 nan 8.240 nan 0.000 0.658