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 1gg6_1_C DATA FIRST_RESID 149 DATA SEQUENCE ANTPDRLQQA SLPLLSNTNc KKYWGTKIKD AMIcAGASGV SScMGDSGGP DATA SEQUENCE LVCKKNGAWT LVGIVSWGSS TcSTSTPGVY ARVTALVNWV QQTLAAN 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 149 A HA 0.000 nan 4.320 nan 0.000 0.244 149 A C 0.000 177.588 177.584 0.007 0.000 1.274 149 A CA 0.000 52.042 52.037 0.008 0.000 0.836 149 A CB 0.000 19.005 19.000 0.009 0.000 0.831 150 N N -0.301 118.403 118.700 0.006 0.000 2.425 150 N HA 0.644 5.383 4.740 -0.000 0.000 0.289 150 N C -1.353 174.160 175.510 0.004 0.000 1.074 150 N CA 0.000 53.053 53.050 0.005 0.000 0.905 150 N CB 2.039 40.529 38.487 0.005 0.000 1.586 150 N HN 0.596 nan 8.380 nan 0.000 0.490 151 T N 4.037 118.593 114.554 0.003 0.000 2.771 151 T HA 0.518 4.867 4.350 -0.000 0.000 0.281 151 T C -2.404 172.297 174.700 0.001 0.000 0.982 151 T CA -0.879 61.223 62.100 0.002 0.000 0.978 151 T CB 1.260 70.129 68.868 0.002 0.000 0.930 151 T HN 0.447 nan 8.240 nan 0.000 0.447 152 P HA 0.435 nan 4.420 nan 0.000 0.282 152 P C -0.088 177.211 177.300 -0.003 0.000 1.249 152 P CA -0.441 62.658 63.100 -0.002 0.000 0.806 152 P CB 1.291 32.989 31.700 -0.002 0.000 0.984 153 D N 0.783 121.181 120.400 -0.003 0.000 2.183 153 D HA 0.016 4.656 4.640 -0.000 0.000 0.205 153 D C 0.628 176.924 176.300 -0.006 0.000 0.962 153 D CA 1.055 55.053 54.000 -0.004 0.000 0.849 153 D CB 0.242 41.040 40.800 -0.004 0.000 0.978 153 D HN 0.365 nan 8.370 nan 0.000 0.488 154 R N 0.532 121.027 120.500 -0.007 0.000 2.428 154 R HA 0.332 4.671 4.340 -0.000 0.000 0.294 154 R C -0.341 175.951 176.300 -0.013 0.000 1.000 154 R CA -0.991 55.103 56.100 -0.010 0.000 0.960 154 R CB 1.453 31.747 30.300 -0.010 0.000 1.076 154 R HN -0.039 nan 8.270 nan 0.000 0.475 155 L N 2.845 124.058 121.223 -0.017 0.000 2.578 155 L HA -0.091 4.249 4.340 -0.000 0.000 0.279 155 L C -0.355 176.500 176.870 -0.025 0.000 1.227 155 L CA 1.167 55.993 54.840 -0.023 0.000 0.900 155 L CB 0.311 42.352 42.059 -0.031 0.000 1.144 155 L HN 0.464 nan 8.230 nan 0.000 0.496 156 Q N 4.619 124.405 119.800 -0.023 0.000 2.241 156 Q HA 0.499 4.839 4.340 -0.000 0.000 0.262 156 Q C -1.030 174.951 176.000 -0.031 0.000 1.014 156 Q CA -0.589 55.201 55.803 -0.021 0.000 0.885 156 Q CB 2.016 30.747 28.738 -0.011 0.000 1.311 156 Q HN 0.763 nan 8.270 nan 0.000 0.461 157 Q N -1.063 118.719 119.800 -0.031 0.000 2.456 157 Q HA 0.887 5.226 4.340 -0.000 0.000 0.284 157 Q C -1.810 174.176 176.000 -0.023 0.000 1.061 157 Q CA -1.178 54.600 55.803 -0.042 0.000 0.799 157 Q CB 2.295 30.993 28.738 -0.068 0.000 1.445 157 Q HN 0.556 nan 8.270 nan 0.000 0.411 158 A N 1.000 123.808 122.820 -0.020 0.000 2.555 158 A HA 0.611 4.930 4.320 -0.000 0.000 0.297 158 A C -0.905 176.680 177.584 0.002 0.000 1.060 158 A CA -0.402 51.633 52.037 -0.003 0.000 0.710 158 A CB 1.766 20.770 19.000 0.007 0.000 1.282 158 A HN 0.907 nan 8.150 nan 0.000 0.399 159 S N 1.749 117.457 115.700 0.015 0.000 2.554 159 S HA 0.851 5.320 4.470 -0.000 0.000 0.278 159 S C -0.111 174.497 174.600 0.013 0.000 1.242 159 S CA -0.259 57.957 58.200 0.027 0.000 1.051 159 S CB 0.748 63.974 63.200 0.044 0.000 0.986 159 S HN 1.937 nan 8.310 nan 0.000 0.502 160 L N -1.300 119.925 121.223 0.003 0.000 2.653 160 L HA 0.778 5.117 4.340 -0.000 0.000 0.257 160 L C -3.132 173.724 176.870 -0.023 0.000 0.969 160 L CA -1.972 52.862 54.840 -0.009 0.000 0.869 160 L CB 1.487 43.537 42.059 -0.014 0.000 1.439 160 L HN 0.477 nan 8.230 nan 0.000 0.414 161 P HA 0.480 nan 4.420 nan 0.000 0.284 161 P C -0.999 176.280 177.300 -0.036 0.000 1.258 161 P CA -0.514 62.573 63.100 -0.022 0.000 0.824 161 P CB 1.769 33.465 31.700 -0.007 0.000 1.038 162 L N 1.758 122.959 121.223 -0.036 0.000 2.395 162 L HA 0.329 4.669 4.340 -0.000 0.000 0.269 162 L C 0.392 177.258 176.870 -0.008 0.000 1.133 162 L CA -0.724 54.093 54.840 -0.038 0.000 0.812 162 L CB 0.270 42.307 42.059 -0.038 0.000 1.125 162 L HN 0.252 nan 8.230 nan 0.000 0.452 163 L N 1.152 122.378 121.223 0.006 0.000 2.313 163 L HA 0.462 4.801 4.340 -0.000 0.000 0.268 163 L C 0.254 177.147 176.870 0.039 0.000 1.010 163 L CA -0.153 54.705 54.840 0.031 0.000 0.814 163 L CB 2.029 44.115 42.059 0.046 0.000 1.304 163 L HN 0.679 nan 8.230 nan 0.000 0.441 164 S N -0.645 115.085 115.700 0.051 0.000 2.610 164 S HA 0.264 4.734 4.470 -0.000 0.000 0.273 164 S C 0.611 175.253 174.600 0.070 0.000 1.274 164 S CA -0.518 57.713 58.200 0.051 0.000 1.023 164 S CB 0.800 64.028 63.200 0.046 0.000 0.962 164 S HN 0.558 nan 8.310 nan 0.000 0.523 165 N N 1.619 120.359 118.700 0.066 0.000 2.166 165 N HA -0.046 4.694 4.740 -0.000 0.000 0.186 165 N C 1.630 177.198 175.510 0.096 0.000 1.019 165 N CA 1.606 54.707 53.050 0.084 0.000 0.856 165 N CB -0.847 37.684 38.487 0.073 0.000 0.993 165 N HN 0.766 nan 8.380 nan 0.000 0.426 166 T N 0.301 114.900 114.554 0.076 0.000 2.708 166 T HA -0.134 4.216 4.350 -0.000 0.000 0.266 166 T C 1.645 176.395 174.700 0.082 0.000 1.037 166 T CA 1.035 63.178 62.100 0.070 0.000 1.146 166 T CB -0.333 68.565 68.868 0.050 0.000 0.865 166 T HN 0.403 nan 8.240 nan 0.000 0.435 167 N N -0.042 118.711 118.700 0.088 0.000 2.142 167 N HA -0.125 4.615 4.740 -0.000 0.000 0.186 167 N C 2.267 177.888 175.510 0.186 0.000 1.023 167 N CA 1.151 54.266 53.050 0.107 0.000 0.852 167 N CB -0.290 38.259 38.487 0.104 0.000 0.998 167 N HN 0.363 nan 8.380 nan 0.000 0.424 168 c N 1.548 120.270 118.600 0.204 0.000 2.422 168 c HA 0.020 4.590 4.570 -0.000 0.000 0.279 168 c C 2.380 176.666 174.090 0.326 0.000 1.305 168 c CA 0.744 57.247 56.329 0.290 0.000 1.757 168 c CB -1.006 41.633 42.510 0.216 0.000 1.962 168 c HN 0.398 nan 8.230 nan 0.000 0.499 169 K N 0.202 120.738 120.400 0.226 0.000 2.360 169 K HA -0.098 4.221 4.320 -0.000 0.000 0.201 169 K C 2.046 178.729 176.600 0.137 0.000 1.046 169 K CA 0.986 57.395 56.287 0.202 0.000 0.945 169 K CB -0.044 32.540 32.500 0.139 0.000 0.750 169 K HN 0.549 nan 8.250 nan 0.000 0.464 170 K N -0.669 119.782 120.400 0.085 0.000 2.288 170 K HA -0.112 4.208 4.320 -0.000 0.000 0.201 170 K C 1.180 177.663 176.600 -0.195 0.000 1.048 170 K CA 1.145 57.383 56.287 -0.081 0.000 0.956 170 K CB 0.143 32.536 32.500 -0.179 0.000 0.746 170 K HN 0.216 nan 8.250 nan 0.000 0.461 171 Y N -2.208 118.025 120.300 -0.113 0.000 2.464 171 Y HA -0.011 4.539 4.550 -0.000 0.000 0.288 171 Y C 1.399 177.053 175.900 -0.410 0.000 1.133 171 Y CA 0.407 58.296 58.100 -0.351 0.000 1.223 171 Y CB 0.122 38.247 38.460 -0.558 0.000 1.187 171 Y HN 0.055 nan 8.280 nan 0.000 0.539 172 W N -0.094 121.360 121.300 0.258 0.000 3.103 172 W HA 0.416 5.076 4.660 -0.000 0.000 0.325 172 W C 1.509 178.135 176.519 0.178 0.000 1.170 172 W CA 0.482 57.968 57.345 0.235 0.000 1.712 172 W CB 0.122 29.760 29.460 0.296 0.000 1.068 172 W HN 0.206 nan 8.180 nan 0.000 0.592 173 G N 1.555 110.538 108.800 0.306 0.000 2.596 173 G HA2 -0.482 3.478 3.960 -0.000 0.000 0.295 173 G HA3 -0.482 3.478 3.960 -0.000 0.000 0.295 173 G C 1.012 176.035 174.900 0.204 0.000 1.240 173 G CA 1.627 46.849 45.100 0.203 0.000 0.985 173 G HN 0.301 nan 8.290 nan 0.000 0.555 174 T N -1.040 113.605 114.554 0.151 0.000 3.155 174 T HA 0.152 4.502 4.350 -0.000 0.000 0.264 174 T C 1.833 176.608 174.700 0.126 0.000 1.160 174 T CA 1.782 63.953 62.100 0.118 0.000 1.075 174 T CB -0.054 68.859 68.868 0.074 0.000 0.921 174 T HN 0.650 nan 8.240 nan 0.000 0.533 175 K N 0.283 120.797 120.400 0.190 0.000 2.288 175 K HA 0.119 4.439 4.320 -0.000 0.000 0.201 175 K C 0.331 177.073 176.600 0.238 0.000 1.048 175 K CA 0.340 56.723 56.287 0.160 0.000 0.956 175 K CB 0.011 32.636 32.500 0.208 0.000 0.746 175 K HN 0.378 nan 8.250 nan 0.000 0.461 176 I N 2.988 123.720 120.570 0.269 0.000 2.396 176 I HA 0.037 4.207 4.170 -0.000 0.000 0.289 176 I C 0.245 176.449 176.117 0.145 0.000 1.056 176 I CA 0.139 61.574 61.300 0.226 0.000 1.365 176 I CB 0.436 38.566 38.000 0.217 0.000 1.407 176 I HN -0.035 nan 8.210 nan 0.000 0.509 177 K N 4.733 125.207 120.400 0.124 0.000 2.258 177 K HA 0.318 4.637 4.320 -0.000 0.000 0.236 177 K C 0.422 177.063 176.600 0.068 0.000 1.008 177 K CA -0.833 55.502 56.287 0.080 0.000 0.869 177 K CB 1.188 33.724 32.500 0.060 0.000 1.171 177 K HN 0.255 nan 8.250 nan 0.000 0.447 178 D N 1.110 121.539 120.400 0.050 0.000 2.182 178 D HA -0.129 4.511 4.640 -0.000 0.000 0.201 178 D C 1.102 177.426 176.300 0.041 0.000 0.986 178 D CA 1.356 55.382 54.000 0.043 0.000 0.847 178 D CB 0.012 40.832 40.800 0.033 0.000 0.942 178 D HN 0.623 nan 8.370 nan 0.000 0.467 179 A N -0.450 122.393 122.820 0.038 0.000 2.291 179 A HA 0.188 4.508 4.320 -0.000 0.000 0.220 179 A C 0.661 178.273 177.584 0.048 0.000 1.262 179 A CA 0.084 52.141 52.037 0.034 0.000 0.867 179 A CB -0.358 18.650 19.000 0.014 0.000 0.888 179 A HN 0.111 nan 8.150 nan 0.000 0.487 180 M N -0.620 119.014 119.600 0.058 0.000 2.602 180 M HA 0.619 5.099 4.480 -0.000 0.000 0.312 180 M C -0.853 175.477 176.300 0.049 0.000 1.181 180 M CA -0.409 54.926 55.300 0.059 0.000 0.910 180 M CB 2.470 35.115 32.600 0.076 0.000 1.723 180 M HN 0.202 nan 8.290 nan 0.000 0.459 181 I N 0.899 121.499 120.570 0.050 0.000 2.569 181 I HA 0.482 4.651 4.170 -0.000 0.000 0.290 181 I C -1.386 174.776 176.117 0.077 0.000 1.088 181 I CA -0.459 60.871 61.300 0.050 0.000 1.047 181 I CB 1.291 39.312 38.000 0.035 0.000 1.237 181 I HN 0.761 nan 8.210 nan 0.000 0.421 182 c N 6.078 124.711 118.600 0.054 0.000 2.364 182 c HA 0.977 5.547 4.570 -0.000 0.000 0.356 182 c C 0.361 174.485 174.090 0.057 0.000 1.201 182 c CA -0.196 56.176 56.329 0.071 0.000 2.227 182 c CB 0.597 43.133 42.510 0.044 0.000 2.387 182 c HN 0.846 nan 8.230 nan 0.000 0.546 183 A N 1.481 124.363 122.820 0.104 0.000 2.589 183 A HA 0.924 5.243 4.320 -0.000 0.000 0.296 183 A C -0.118 177.503 177.584 0.063 0.000 1.062 183 A CA 0.424 52.462 52.037 0.003 0.000 0.686 183 A CB 0.935 19.799 19.000 -0.228 0.000 1.282 183 A HN 2.456 nan 8.150 nan 0.000 0.404 184 G N 0.021 108.824 108.800 0.004 0.000 2.408 184 G HA2 0.511 4.471 3.960 -0.000 0.000 0.204 184 G HA3 0.511 4.471 3.960 -0.000 0.000 0.204 184 G C 0.828 175.705 174.900 -0.038 0.000 1.186 184 G CA 1.448 46.552 45.100 0.005 0.000 1.139 184 G HN 2.657 nan 8.290 nan 0.000 0.563 185 A N -1.848 120.934 122.820 -0.064 0.000 2.832 185 A HA 0.126 4.446 4.320 -0.000 0.000 0.280 185 A C 1.596 179.161 177.584 -0.030 0.000 1.464 185 A CA 2.682 54.659 52.037 -0.100 0.000 0.804 185 A CB -2.102 16.759 19.000 -0.232 0.000 1.020 185 A HN 2.635 nan 8.150 nan 0.000 0.563 186 S N -2.720 112.973 115.700 -0.012 0.000 2.701 186 S HA 0.513 4.982 4.470 -0.000 0.000 0.242 186 S C 1.681 176.286 174.600 0.007 0.000 1.025 186 S CA 1.052 59.253 58.200 0.002 0.000 1.016 186 S CB 0.544 63.746 63.200 0.003 0.000 0.977 186 S HN 2.459 nan 8.310 nan 0.000 0.546 187 G N 0.556 109.360 108.800 0.007 0.000 2.192 187 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.193 187 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.193 187 G C 0.003 174.910 174.900 0.011 0.000 0.999 187 G CA 0.050 45.156 45.100 0.010 0.000 0.659 187 G HN 1.616 nan 8.290 nan 0.000 0.503 188 V N -2.658 117.263 119.914 0.012 0.000 3.130 188 V HA 0.985 5.105 4.120 -0.000 0.000 0.310 188 V C -0.357 175.750 176.094 0.023 0.000 1.158 188 V CA -0.132 62.178 62.300 0.017 0.000 1.029 188 V CB 1.916 33.750 31.823 0.018 0.000 1.057 188 V HN 1.501 nan 8.190 nan 0.000 0.436 189 S N 0.796 116.513 115.700 0.029 0.000 2.543 189 S HA 0.612 5.082 4.470 -0.000 0.000 0.273 189 S C -0.464 174.157 174.600 0.036 0.000 1.152 189 S CA -0.261 57.960 58.200 0.034 0.000 0.910 189 S CB 1.916 65.131 63.200 0.025 0.000 1.105 189 S HN 1.260 nan 8.310 nan 0.000 0.465 190 S N 1.925 117.651 115.700 0.043 0.000 2.600 190 S HA 0.619 5.089 4.470 -0.000 0.000 0.265 190 S C -0.098 174.500 174.600 -0.003 0.000 1.325 190 S CA -0.277 57.939 58.200 0.027 0.000 1.002 190 S CB 0.878 64.080 63.200 0.003 0.000 0.921 190 S HN 0.859 nan 8.310 nan 0.000 0.554 191 c N 1.321 119.919 118.600 -0.003 0.000 3.336 191 c HA 0.533 5.102 4.570 -0.000 0.000 0.339 191 c C -1.105 172.984 174.090 -0.002 0.000 1.468 191 c CA -0.946 55.383 56.329 0.000 0.000 1.287 191 c CB 0.728 43.245 42.510 0.010 0.000 1.682 191 c HN 0.867 nan 8.230 nan 0.000 0.451 192 M N 2.544 122.146 119.600 0.003 0.000 2.336 192 M HA 0.338 4.818 4.480 -0.000 0.000 0.371 192 M C 1.257 177.558 176.300 0.002 0.000 1.542 192 M CA 2.117 57.418 55.300 0.002 0.000 0.959 192 M CB -0.448 32.156 32.600 0.007 0.000 2.033 192 M HN 1.125 nan 8.290 nan 0.000 0.472 193 G N 1.640 110.440 108.800 -0.000 0.000 2.253 193 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.209 193 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.209 193 G C 0.740 175.642 174.900 0.002 0.000 0.997 193 G CA 0.027 45.128 45.100 0.001 0.000 0.640 193 G HN 0.617 nan 8.290 nan 0.000 0.496 194 D N 1.034 121.435 120.400 0.001 0.000 2.289 194 D HA 0.176 4.816 4.640 -0.000 0.000 0.207 194 D C 1.402 177.706 176.300 0.006 0.000 0.966 194 D CA 0.742 54.746 54.000 0.007 0.000 0.868 194 D CB 0.041 40.847 40.800 0.011 0.000 0.943 194 D HN 0.319 nan 8.370 nan 0.000 0.514 195 S N -0.497 115.199 115.700 -0.006 0.000 2.642 195 S HA 0.195 4.665 4.470 -0.000 0.000 0.308 195 S C 1.531 176.137 174.600 0.010 0.000 1.255 195 S CA 1.000 59.195 58.200 -0.007 0.000 1.057 195 S CB 0.527 63.724 63.200 -0.006 0.000 0.785 195 S HN 0.511 nan 8.310 nan 0.000 0.500 196 G N 2.645 111.456 108.800 0.019 0.000 2.253 196 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.251 196 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.251 196 G C 0.497 175.423 174.900 0.043 0.000 0.998 196 G CA 0.125 45.245 45.100 0.033 0.000 0.621 196 G HN 1.146 nan 8.290 nan 0.000 0.524 197 G N 0.961 109.787 108.800 0.043 0.000 2.653 197 G HA2 0.564 4.523 3.960 -0.000 0.000 0.265 197 G HA3 0.564 4.523 3.960 -0.000 0.000 0.265 197 G C -1.782 173.157 174.900 0.065 0.000 1.237 197 G CA -0.019 45.107 45.100 0.043 0.000 0.946 197 G HN 0.428 nan 8.290 nan 0.000 0.522 198 P HA 0.355 nan 4.420 nan 0.000 0.284 198 P C -1.121 176.195 177.300 0.027 0.000 1.258 198 P CA -0.609 62.513 63.100 0.038 0.000 0.824 198 P CB 1.920 33.622 31.700 0.004 0.000 1.038 199 L N 3.764 124.987 121.223 -0.001 0.000 2.388 199 L HA 0.398 4.738 4.340 -0.000 0.000 0.267 199 L C -0.877 175.974 176.870 -0.030 0.000 0.995 199 L CA -0.833 53.944 54.840 -0.105 0.000 0.864 199 L CB 0.960 42.815 42.059 -0.339 0.000 1.216 199 L HN 0.194 nan 8.230 nan 0.000 0.430 200 V N 1.258 121.192 119.914 0.034 0.000 2.667 200 V HA 0.761 4.881 4.120 -0.000 0.000 0.308 200 V C -0.257 176.022 176.094 0.309 0.000 1.048 200 V CA -0.639 61.766 62.300 0.175 0.000 0.928 200 V CB 1.311 33.276 31.823 0.236 0.000 1.004 200 V HN 0.786 nan 8.190 nan 0.000 0.444 201 C N 3.737 123.185 119.300 0.246 0.000 2.408 201 C HA 0.638 5.098 4.460 -0.000 0.000 0.321 201 C C 0.051 174.978 174.990 -0.104 0.000 1.245 201 C CA -0.759 58.323 59.018 0.106 0.000 1.523 201 C CB 1.010 28.754 27.740 0.006 0.000 2.178 201 C HN 1.064 nan 8.230 nan 0.000 0.488 202 K N 2.465 122.555 120.400 -0.518 0.000 2.143 202 K HA 0.548 4.868 4.320 -0.000 0.000 0.272 202 K C -0.731 175.577 176.600 -0.487 0.000 1.001 202 K CA -0.238 55.481 56.287 -0.947 0.000 0.915 202 K CB 0.711 32.125 32.500 -1.810 0.000 1.047 202 K HN 0.782 nan 8.250 nan 0.000 0.458 203 K N 3.343 123.506 120.400 -0.395 0.000 2.588 203 K HA 0.072 4.392 4.320 -0.000 0.000 0.250 203 K C -1.108 175.371 176.600 -0.203 0.000 0.972 203 K CA -0.354 55.792 56.287 -0.235 0.000 0.821 203 K CB 0.786 33.194 32.500 -0.153 0.000 1.249 203 K HN 0.896 nan 8.250 nan 0.000 0.442 204 N N 3.351 121.952 118.700 -0.166 0.000 2.738 204 N HA -0.229 4.510 4.740 -0.000 0.000 0.249 204 N C 0.435 175.865 175.510 -0.132 0.000 1.047 204 N CA 1.003 53.980 53.050 -0.121 0.000 0.707 204 N CB -0.734 37.702 38.487 -0.086 0.000 0.937 204 N HN 1.119 nan 8.380 nan 0.000 0.545 205 G N -1.760 106.930 108.800 -0.184 0.000 2.189 205 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.267 205 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.267 205 G C 0.106 174.897 174.900 -0.181 0.000 0.975 205 G CA 0.865 45.869 45.100 -0.159 0.000 0.644 205 G HN 1.192 nan 8.290 nan 0.000 0.537 206 A N -0.893 121.785 122.820 -0.236 0.000 2.355 206 A HA 0.729 5.049 4.320 -0.000 0.000 0.324 206 A C -0.682 176.728 177.584 -0.289 0.000 1.117 206 A CA -0.650 51.297 52.037 -0.151 0.000 0.785 206 A CB 0.934 19.904 19.000 -0.049 0.000 1.254 206 A HN 0.616 nan 8.150 nan 0.000 0.453 207 W N 0.916 122.211 121.300 -0.009 0.000 2.433 207 W HA 0.568 5.228 4.660 -0.001 0.000 0.315 207 W C -0.066 176.447 176.519 -0.010 0.000 1.087 207 W CA 0.051 57.389 57.345 -0.012 0.000 1.205 207 W CB 2.088 31.541 29.460 -0.012 0.000 1.288 207 W HN 0.565 nan 8.180 nan 0.000 0.504 208 T N 4.012 118.674 114.554 0.181 0.000 2.829 208 T HA 0.310 4.660 4.350 -0.000 0.000 0.280 208 T C -0.928 173.840 174.700 0.113 0.000 0.999 208 T CA -0.756 61.410 62.100 0.109 0.000 0.983 208 T CB 1.142 70.037 68.868 0.045 0.000 0.968 208 T HN 0.203 nan 8.240 nan 0.000 0.446 209 L N 5.082 126.358 121.223 0.088 0.000 2.433 209 L HA 0.245 4.585 4.340 -0.000 0.000 0.284 209 L C 0.817 177.718 176.870 0.052 0.000 1.120 209 L CA 0.504 55.386 54.840 0.070 0.000 0.879 209 L CB -0.010 42.087 42.059 0.064 0.000 1.232 209 L HN 0.582 nan 8.230 nan 0.000 0.454 210 V N 4.186 124.121 119.914 0.035 0.000 2.992 210 V HA 0.398 4.517 4.120 -0.000 0.000 0.250 210 V C 1.093 177.194 176.094 0.011 0.000 1.090 210 V CA 0.860 63.169 62.300 0.015 0.000 1.101 210 V CB -0.079 31.739 31.823 -0.009 0.000 0.743 210 V HN 0.844 nan 8.190 nan 0.000 0.468 211 G N -0.730 108.072 108.800 0.004 0.000 2.690 211 G HA2 0.707 4.667 3.960 -0.000 0.000 0.291 211 G HA3 0.707 4.667 3.960 -0.000 0.000 0.291 211 G C -1.662 173.304 174.900 0.111 0.000 1.403 211 G CA -0.557 44.572 45.100 0.048 0.000 0.864 211 G HN 0.027 nan 8.290 nan 0.000 0.480 212 I N 0.827 121.506 120.570 0.182 0.000 2.436 212 I HA 0.246 4.416 4.170 -0.000 0.000 0.289 212 I C 0.102 176.347 176.117 0.213 0.000 1.010 212 I CA -1.046 60.354 61.300 0.166 0.000 1.098 212 I CB 2.311 40.374 38.000 0.105 0.000 1.266 212 I HN 0.159 nan 8.210 nan 0.000 0.434 213 V N 5.406 125.442 119.914 0.204 0.000 2.506 213 V HA -0.065 4.055 4.120 -0.000 0.000 0.296 213 V C 0.818 176.850 176.094 -0.104 0.000 1.004 213 V CA 0.815 63.115 62.300 0.000 0.000 1.150 213 V CB 0.542 32.378 31.823 0.023 0.000 0.911 213 V HN 0.971 nan 8.190 nan 0.000 0.476 214 S N 5.024 120.564 115.700 -0.267 0.000 3.226 214 S HA 0.395 4.865 4.470 -0.000 0.000 0.195 214 S C -0.010 174.576 174.600 -0.023 0.000 0.793 214 S CA 0.030 58.172 58.200 -0.097 0.000 0.816 214 S CB 0.543 63.729 63.200 -0.023 0.000 0.847 214 S HN 0.886 nan 8.310 nan 0.000 0.630 215 W N -0.215 120.886 121.300 -0.332 0.000 2.961 215 W HA 0.645 5.305 4.660 -0.001 0.000 0.368 215 W C -0.159 176.136 176.519 -0.373 0.000 1.213 215 W CA -0.359 56.799 57.345 -0.313 0.000 1.173 215 W CB 0.259 29.536 29.460 -0.304 0.000 1.487 215 W HN 0.645 nan 8.180 nan 0.000 0.585 216 G N 0.273 109.064 108.800 -0.016 0.000 2.441 216 G HA2 0.264 4.223 3.960 -0.000 0.000 0.225 216 G HA3 0.264 4.223 3.960 -0.000 0.000 0.225 216 G C -1.178 173.852 174.900 0.216 0.000 1.200 216 G CA -0.226 44.768 45.100 -0.177 0.000 0.947 216 G HN 0.768 nan 8.290 nan 0.000 0.484 217 S N 0.160 116.089 115.700 0.382 0.000 2.546 217 S HA 0.298 4.767 4.470 -0.000 0.000 0.290 217 S C 1.974 176.713 174.600 0.232 0.000 1.290 217 S CA 0.918 59.361 58.200 0.405 0.000 1.069 217 S CB 0.616 63.964 63.200 0.246 0.000 0.846 217 S HN 1.844 nan 8.310 nan 0.000 0.495 218 S N 2.974 118.812 115.700 0.230 0.000 2.469 218 S HA -0.096 4.374 4.470 -0.000 0.000 0.238 218 S C 1.314 175.971 174.600 0.095 0.000 0.998 218 S CA 1.229 59.511 58.200 0.137 0.000 0.957 218 S CB -0.673 62.601 63.200 0.124 0.000 0.764 218 S HN 0.959 nan 8.310 nan 0.000 0.514 219 T N -3.416 111.197 114.554 0.097 0.000 3.132 219 T HA 0.315 4.665 4.350 -0.000 0.000 0.274 219 T C 0.555 175.290 174.700 0.058 0.000 1.011 219 T CA 0.184 62.323 62.100 0.065 0.000 0.899 219 T CB -1.149 67.753 68.868 0.056 0.000 1.089 219 T HN 0.497 nan 8.240 nan 0.000 0.543 220 c N 2.003 120.645 118.600 0.069 0.000 4.350 220 c HA -0.142 4.428 4.570 -0.000 0.000 0.302 220 c C 1.001 175.118 174.090 0.045 0.000 1.390 220 c CA 0.289 56.649 56.329 0.052 0.000 2.016 220 c CB -3.353 39.177 42.510 0.034 0.000 1.271 220 c HN 0.922 nan 8.230 nan 0.000 0.760 221 S N 0.876 116.608 115.700 0.054 0.000 2.537 221 S HA 0.324 4.794 4.470 -0.000 0.000 0.286 221 S C 1.457 176.070 174.600 0.022 0.000 1.299 221 S CA 0.654 58.875 58.200 0.036 0.000 1.067 221 S CB 0.862 64.082 63.200 0.034 0.000 0.864 221 S HN 1.009 nan 8.310 nan 0.000 0.494 222 T N 1.207 115.770 114.554 0.015 0.000 3.160 222 T HA 0.010 4.359 4.350 -0.000 0.000 0.257 222 T C 1.268 175.966 174.700 -0.004 0.000 1.147 222 T CA 0.670 62.775 62.100 0.008 0.000 1.064 222 T CB -0.419 68.456 68.868 0.012 0.000 0.949 222 T HN 0.675 nan 8.240 nan 0.000 0.526 223 S N -0.294 115.404 115.700 -0.004 0.000 2.554 223 S HA 0.271 4.740 4.470 -0.000 0.000 0.226 223 S C 0.302 174.870 174.600 -0.053 0.000 0.980 223 S CA -0.667 57.532 58.200 -0.001 0.000 0.939 223 S CB 0.020 63.239 63.200 0.032 0.000 0.832 223 S HN 0.364 nan 8.310 nan 0.000 0.486 224 T N 4.937 119.423 114.554 -0.113 0.000 2.829 224 T HA 0.559 4.908 4.350 -0.000 0.000 0.280 224 T C -3.089 171.459 174.700 -0.254 0.000 0.999 224 T CA -1.645 60.291 62.100 -0.273 0.000 0.983 224 T CB 1.893 70.692 68.868 -0.116 0.000 0.968 224 T HN 0.072 nan 8.240 nan 0.000 0.446 225 P HA 0.292 nan 4.420 nan 0.000 0.276 225 P C 0.167 177.483 177.300 0.026 0.000 1.230 225 P CA -0.220 62.777 63.100 -0.171 0.000 0.776 225 P CB 0.488 32.044 31.700 -0.239 0.000 0.888 226 G N 1.744 110.541 108.800 -0.004 0.000 2.476 226 G HA2 0.463 4.423 3.960 -0.000 0.000 0.269 226 G HA3 0.463 4.423 3.960 -0.000 0.000 0.269 226 G C -0.802 173.887 174.900 -0.351 0.000 1.195 226 G CA -0.445 44.543 45.100 -0.188 0.000 0.843 226 G HN 0.359 nan 8.290 nan 0.000 0.545 227 V N 1.387 120.772 119.914 -0.881 0.000 2.448 227 V HA 0.455 4.575 4.120 -0.000 0.000 0.295 227 V C -1.039 174.548 176.094 -0.845 0.000 1.025 227 V CA -0.685 61.069 62.300 -0.911 0.000 0.859 227 V CB 0.791 31.516 31.823 -1.831 0.000 0.988 227 V HN 0.618 nan 8.190 nan 0.000 0.431 228 Y N 1.623 121.751 120.300 -0.287 0.000 2.524 228 Y HA 0.746 5.296 4.550 -0.001 0.000 0.344 228 Y C 0.531 176.385 175.900 -0.077 0.000 1.012 228 Y CA -1.037 56.976 58.100 -0.146 0.000 1.068 228 Y CB 1.689 40.093 38.460 -0.094 0.000 1.249 228 Y HN 0.708 nan 8.280 nan 0.000 0.468 229 A N 2.344 125.231 122.820 0.113 0.000 2.454 229 A HA 0.311 4.631 4.320 -0.000 0.000 0.260 229 A C 0.265 177.902 177.584 0.088 0.000 1.106 229 A CA -0.540 51.546 52.037 0.082 0.000 0.780 229 A CB -0.065 18.974 19.000 0.064 0.000 1.044 229 A HN 0.806 nan 8.150 nan 0.000 0.498 230 R N 3.484 124.024 120.500 0.067 0.000 2.309 230 R HA 0.240 4.580 4.340 -0.000 0.000 0.331 230 R C 0.429 176.764 176.300 0.058 0.000 1.116 230 R CA -0.289 55.845 56.100 0.057 0.000 0.970 230 R CB 0.127 30.455 30.300 0.047 0.000 1.024 230 R HN 0.567 nan 8.270 nan 0.000 0.472 231 V N 3.226 123.178 119.914 0.062 0.000 2.469 231 V HA -0.270 3.850 4.120 -0.000 0.000 0.251 231 V C 2.325 178.461 176.094 0.069 0.000 1.064 231 V CA 2.345 64.689 62.300 0.073 0.000 1.066 231 V CB -0.661 31.204 31.823 0.070 0.000 0.667 231 V HN 0.927 nan 8.190 nan 0.000 0.461 232 T N -1.034 113.552 114.554 0.053 0.000 2.881 232 T HA -0.098 4.252 4.350 -0.000 0.000 0.270 232 T C 1.755 176.488 174.700 0.054 0.000 1.068 232 T CA 1.331 63.460 62.100 0.048 0.000 1.131 232 T CB -0.366 68.523 68.868 0.035 0.000 0.871 232 T HN 0.494 nan 8.240 nan 0.000 0.479 233 A N 0.609 123.461 122.820 0.053 0.000 2.208 233 A HA 0.494 4.814 4.320 -0.000 0.000 0.209 233 A C 1.978 179.601 177.584 0.065 0.000 1.161 233 A CA 0.346 52.413 52.037 0.050 0.000 0.782 233 A CB -0.412 18.610 19.000 0.036 0.000 0.816 233 A HN 0.583 nan 8.150 nan 0.000 0.477 234 L N -2.084 119.194 121.223 0.092 0.000 2.920 234 L HA 0.182 4.522 4.340 -0.000 0.000 0.257 234 L C 1.845 178.858 176.870 0.239 0.000 1.150 234 L CA 0.026 54.956 54.840 0.150 0.000 0.959 234 L CB 0.397 42.529 42.059 0.122 0.000 1.321 234 L HN 0.125 nan 8.230 nan 0.000 0.555 235 V N 0.731 120.739 119.914 0.157 0.000 2.515 235 V HA -0.236 3.884 4.120 -0.000 0.000 0.250 235 V C 1.884 178.048 176.094 0.116 0.000 1.058 235 V CA 2.218 64.596 62.300 0.131 0.000 1.064 235 V CB -0.262 31.609 31.823 0.080 0.000 0.675 235 V HN 0.552 nan 8.190 nan 0.000 0.461 236 N N -1.208 117.567 118.700 0.124 0.000 2.120 236 N HA -0.250 4.489 4.740 -0.000 0.000 0.188 236 N C 1.604 177.189 175.510 0.126 0.000 1.024 236 N CA 1.685 54.795 53.050 0.100 0.000 0.852 236 N CB -0.320 38.225 38.487 0.097 0.000 1.003 236 N HN 0.763 nan 8.380 nan 0.000 0.424 237 W N 1.773 123.080 121.300 0.011 0.000 2.388 237 W HA -0.097 4.563 4.660 0.000 0.000 0.294 237 W C 1.749 178.274 176.519 0.010 0.000 1.212 237 W CA 0.702 58.053 57.345 0.010 0.000 1.271 237 W CB -0.434 29.032 29.460 0.011 0.000 1.126 237 W HN -0.248 nan 8.180 nan 0.000 0.535 238 V N 1.226 121.105 119.914 -0.058 0.000 2.261 238 V HA -0.345 3.775 4.120 -0.000 0.000 0.246 238 V C 2.639 178.565 176.094 -0.280 0.000 1.047 238 V CA 2.208 64.324 62.300 -0.307 0.000 1.015 238 V CB -1.090 30.719 31.823 -0.023 0.000 0.642 238 V HN 0.171 nan 8.190 nan 0.000 0.446 239 Q N -0.245 119.478 119.800 -0.129 0.000 2.096 239 Q HA -0.282 4.057 4.340 -0.000 0.000 0.204 239 Q C 2.235 178.154 176.000 -0.135 0.000 0.982 239 Q CA 2.234 57.976 55.803 -0.102 0.000 0.850 239 Q CB -0.470 28.243 28.738 -0.042 0.000 0.901 239 Q HN 0.817 nan 8.270 nan 0.000 0.422 240 Q N -0.249 119.458 119.800 -0.155 0.000 2.050 240 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 240 Q C 1.796 177.669 176.000 -0.213 0.000 0.980 240 Q CA 1.949 57.665 55.803 -0.146 0.000 0.840 240 Q CB 0.032 28.709 28.738 -0.102 0.000 0.898 240 Q HN 0.318 nan 8.270 nan 0.000 0.424 241 T N 1.170 115.488 114.554 -0.395 0.000 2.746 241 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 241 T C 1.691 176.236 174.700 -0.258 0.000 1.039 241 T CA 1.189 63.045 62.100 -0.407 0.000 1.142 241 T CB -0.166 68.240 68.868 -0.769 0.000 0.866 241 T HN 0.135 nan 8.240 nan 0.000 0.444 242 L N 1.058 122.136 121.223 -0.241 0.000 2.027 242 L HA 0.093 4.433 4.340 -0.000 0.000 0.206 242 L C 2.808 179.614 176.870 -0.106 0.000 1.074 242 L CA 1.589 56.338 54.840 -0.151 0.000 0.745 242 L CB -1.066 40.916 42.059 -0.128 0.000 0.898 242 L HN 0.237 nan 8.230 nan 0.000 0.433 243 A N -0.920 121.840 122.820 -0.100 0.000 1.972 243 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 243 A C 2.270 179.818 177.584 -0.061 0.000 1.169 243 A CA 1.652 53.648 52.037 -0.068 0.000 0.635 243 A CB -0.756 18.209 19.000 -0.059 0.000 0.810 243 A HN 0.383 nan 8.150 nan 0.000 0.446 244 A N -1.224 121.551 122.820 -0.075 0.000 2.251 244 A HA 0.227 4.547 4.320 -0.000 0.000 0.209 244 A C 0.783 178.336 177.584 -0.052 0.000 1.187 244 A CA -0.008 51.995 52.037 -0.057 0.000 0.823 244 A CB -0.078 18.888 19.000 -0.057 0.000 0.846 244 A HN 0.538 nan 8.150 nan 0.000 0.486 245 N N 0.000 118.663 118.700 -0.062 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.020 53.050 -0.050 0.000 0.885 245 N CB 0.000 38.452 38.487 -0.058 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667