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 1gct_1_C DATA FIRST_RESID 151 DATA SEQUENCE TPDRLQQASL PLLSNTNcKK YWGTKIKDAM IcAGASGVSS cMGDSGGPLV DATA SEQUENCE CKKNGAWTLV GIVSWGSSTc STSTPGVYAR VTALVNWVQQ TLAAN 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 151 T HA 0.000 nan 4.350 nan 0.000 0.228 151 T C 0.000 174.700 174.700 -0.001 0.000 1.109 151 T CA 0.000 62.100 62.100 0.000 0.000 1.349 151 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 152 P HA 0.389 nan 4.420 nan 0.000 0.269 152 P C -0.010 177.288 177.300 -0.004 0.000 1.215 152 P CA -0.147 62.951 63.100 -0.002 0.000 0.780 152 P CB 0.608 32.306 31.700 -0.003 0.000 0.898 153 D N 0.347 120.745 120.400 -0.004 0.000 2.162 153 D HA -0.011 4.629 4.640 -0.000 0.000 0.203 153 D C 0.625 176.921 176.300 -0.007 0.000 0.967 153 D CA 1.069 55.066 54.000 -0.005 0.000 0.840 153 D CB 0.201 40.998 40.800 -0.004 0.000 0.972 153 D HN 0.382 nan 8.370 nan 0.000 0.482 154 R N 0.349 120.845 120.500 -0.008 0.000 2.474 154 R HA 0.335 4.674 4.340 -0.000 0.000 0.295 154 R C -0.452 175.840 176.300 -0.013 0.000 0.980 154 R CA -1.007 55.087 56.100 -0.010 0.000 0.934 154 R CB 1.516 31.810 30.300 -0.010 0.000 1.101 154 R HN -0.061 nan 8.270 nan 0.000 0.469 155 L N 3.005 124.217 121.223 -0.017 0.000 2.601 155 L HA -0.098 4.242 4.340 -0.000 0.000 0.277 155 L C -0.406 176.449 176.870 -0.025 0.000 1.219 155 L CA 1.212 56.038 54.840 -0.023 0.000 0.915 155 L CB 0.242 42.282 42.059 -0.031 0.000 1.160 155 L HN 0.481 nan 8.230 nan 0.000 0.494 156 Q N 4.795 124.581 119.800 -0.023 0.000 2.241 156 Q HA 0.507 4.847 4.340 -0.000 0.000 0.262 156 Q C -0.968 175.013 176.000 -0.032 0.000 1.014 156 Q CA -0.627 55.162 55.803 -0.023 0.000 0.885 156 Q CB 2.037 30.767 28.738 -0.013 0.000 1.311 156 Q HN 0.764 nan 8.270 nan 0.000 0.461 157 Q N -1.096 118.684 119.800 -0.034 0.000 2.501 157 Q HA 0.890 5.230 4.340 -0.000 0.000 0.288 157 Q C -1.819 174.163 176.000 -0.029 0.000 1.051 157 Q CA -1.153 54.622 55.803 -0.046 0.000 0.788 157 Q CB 2.274 30.969 28.738 -0.072 0.000 1.469 157 Q HN 0.580 nan 8.270 nan 0.000 0.416 158 A N 0.880 123.682 122.820 -0.030 0.000 2.566 158 A HA 0.652 4.971 4.320 -0.000 0.000 0.297 158 A C -1.233 176.342 177.584 -0.015 0.000 1.059 158 A CA -0.679 51.349 52.037 -0.015 0.000 0.691 158 A CB 2.187 21.186 19.000 -0.002 0.000 1.282 158 A HN 0.576 nan 8.150 nan 0.000 0.401 159 S N 0.788 116.488 115.700 -0.001 0.000 2.554 159 S HA 0.785 5.255 4.470 -0.000 0.000 0.278 159 S C -0.290 174.311 174.600 0.002 0.000 1.242 159 S CA -0.359 57.848 58.200 0.010 0.000 1.051 159 S CB 0.556 63.772 63.200 0.026 0.000 0.986 159 S HN 1.272 nan 8.310 nan 0.000 0.502 160 L N 0.752 121.971 121.223 -0.008 0.000 2.582 160 L HA 0.794 5.134 4.340 -0.000 0.000 0.257 160 L C -3.091 173.762 176.870 -0.030 0.000 0.974 160 L CA -1.995 52.834 54.840 -0.018 0.000 0.851 160 L CB 1.702 43.747 42.059 -0.023 0.000 1.424 160 L HN 0.354 nan 8.230 nan 0.000 0.412 161 P HA 0.479 nan 4.420 nan 0.000 0.286 161 P C -0.855 176.419 177.300 -0.043 0.000 1.261 161 P CA -0.539 62.546 63.100 -0.025 0.000 0.821 161 P CB 1.638 33.333 31.700 -0.009 0.000 1.013 162 L N 1.758 122.955 121.223 -0.044 0.000 2.439 162 L HA 0.313 4.653 4.340 -0.000 0.000 0.269 162 L C 0.658 177.520 176.870 -0.013 0.000 1.179 162 L CA -0.399 54.413 54.840 -0.046 0.000 0.828 162 L CB -0.074 41.960 42.059 -0.041 0.000 1.106 162 L HN 0.200 nan 8.230 nan 0.000 0.467 163 L N 1.021 122.246 121.223 0.002 0.000 2.304 163 L HA 0.508 4.847 4.340 -0.000 0.000 0.268 163 L C 0.305 177.198 176.870 0.038 0.000 1.010 163 L CA -0.722 54.136 54.840 0.031 0.000 0.813 163 L CB 1.994 44.086 42.059 0.056 0.000 1.315 163 L HN 0.677 nan 8.230 nan 0.000 0.445 164 S N -0.890 114.840 115.700 0.050 0.000 2.632 164 S HA 0.200 4.670 4.470 -0.000 0.000 0.271 164 S C 0.530 175.172 174.600 0.070 0.000 1.260 164 S CA -0.693 57.536 58.200 0.049 0.000 1.010 164 S CB 1.279 64.506 63.200 0.045 0.000 0.965 164 S HN 0.567 nan 8.310 nan 0.000 0.534 165 N N 1.470 120.210 118.700 0.066 0.000 2.104 165 N HA -0.090 4.650 4.740 -0.000 0.000 0.190 165 N C 1.694 177.262 175.510 0.097 0.000 1.024 165 N CA 1.891 54.991 53.050 0.083 0.000 0.853 165 N CB -1.050 37.480 38.487 0.071 0.000 1.008 165 N HN 0.762 nan 8.380 nan 0.000 0.424 166 T N 0.304 114.903 114.554 0.075 0.000 2.665 166 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 166 T C 1.709 176.455 174.700 0.076 0.000 1.035 166 T CA 1.544 63.684 62.100 0.067 0.000 1.151 166 T CB -0.479 68.417 68.868 0.047 0.000 0.862 166 T HN 0.318 nan 8.240 nan 0.000 0.438 167 N N -0.022 118.729 118.700 0.085 0.000 2.188 167 N HA -0.066 4.674 4.740 -0.000 0.000 0.184 167 N C 1.993 177.615 175.510 0.186 0.000 1.018 167 N CA 0.889 54.001 53.050 0.102 0.000 0.858 167 N CB -0.714 37.832 38.487 0.099 0.000 0.989 167 N HN 0.384 nan 8.380 nan 0.000 0.426 168 c N 0.673 119.397 118.600 0.206 0.000 2.425 168 c HA 0.057 4.627 4.570 -0.000 0.000 0.277 168 c C 2.188 176.480 174.090 0.336 0.000 1.280 168 c CA 0.744 57.259 56.329 0.310 0.000 1.744 168 c CB -0.946 41.703 42.510 0.231 0.000 1.989 168 c HN 0.434 nan 8.230 nan 0.000 0.491 169 K N 0.310 120.840 120.400 0.216 0.000 2.360 169 K HA -0.116 4.204 4.320 -0.000 0.000 0.201 169 K C 1.985 178.648 176.600 0.106 0.000 1.046 169 K CA 1.092 57.490 56.287 0.185 0.000 0.945 169 K CB -0.059 32.518 32.500 0.130 0.000 0.750 169 K HN 0.537 nan 8.250 nan 0.000 0.464 170 K N -0.604 119.818 120.400 0.036 0.000 2.283 170 K HA -0.122 4.198 4.320 -0.000 0.000 0.202 170 K C 1.305 177.738 176.600 -0.279 0.000 1.048 170 K CA 1.218 57.420 56.287 -0.140 0.000 0.948 170 K CB 0.062 32.391 32.500 -0.285 0.000 0.742 170 K HN 0.205 nan 8.250 nan 0.000 0.458 171 Y N -2.197 118.032 120.300 -0.118 0.000 2.441 171 Y HA -0.036 4.514 4.550 0.000 0.000 0.288 171 Y C 1.416 177.064 175.900 -0.421 0.000 1.118 171 Y CA 0.585 58.466 58.100 -0.366 0.000 1.215 171 Y CB 0.205 38.261 38.460 -0.672 0.000 1.118 171 Y HN 0.073 nan 8.280 nan 0.000 0.547 172 W N -0.619 120.836 121.300 0.259 0.000 2.993 172 W HA 0.402 5.062 4.660 0.000 0.000 0.290 172 W C 1.504 178.131 176.519 0.180 0.000 1.203 172 W CA 0.589 58.078 57.345 0.239 0.000 1.582 172 W CB 0.195 29.823 29.460 0.279 0.000 1.033 172 W HN 0.175 nan 8.180 nan 0.000 0.594 173 G N 1.339 110.320 108.800 0.301 0.000 2.550 173 G HA2 -0.468 3.492 3.960 -0.000 0.000 0.277 173 G HA3 -0.468 3.492 3.960 -0.000 0.000 0.277 173 G C 0.953 175.978 174.900 0.208 0.000 1.190 173 G CA 1.437 46.656 45.100 0.200 0.000 0.971 173 G HN 0.301 nan 8.290 nan 0.000 0.559 174 T N -0.897 113.752 114.554 0.159 0.000 3.113 174 T HA 0.169 4.519 4.350 -0.000 0.000 0.263 174 T C 1.870 176.653 174.700 0.137 0.000 1.143 174 T CA 1.773 63.948 62.100 0.126 0.000 1.090 174 T CB -0.101 68.815 68.868 0.080 0.000 0.922 174 T HN 0.646 nan 8.240 nan 0.000 0.521 175 K N 0.355 120.873 120.400 0.198 0.000 2.283 175 K HA 0.101 4.421 4.320 -0.000 0.000 0.202 175 K C 0.266 177.030 176.600 0.274 0.000 1.048 175 K CA 0.363 56.761 56.287 0.186 0.000 0.948 175 K CB -0.033 32.622 32.500 0.259 0.000 0.742 175 K HN 0.391 nan 8.250 nan 0.000 0.458 176 I N 2.982 123.723 120.570 0.285 0.000 2.379 176 I HA 0.036 4.206 4.170 -0.000 0.000 0.290 176 I C 0.382 176.591 176.117 0.154 0.000 1.063 176 I CA 0.108 61.547 61.300 0.232 0.000 1.351 176 I CB 0.355 38.483 38.000 0.214 0.000 1.410 176 I HN -0.047 nan 8.210 nan 0.000 0.505 177 K N 4.700 125.179 120.400 0.131 0.000 2.288 177 K HA 0.311 4.631 4.320 -0.000 0.000 0.234 177 K C 0.425 177.068 176.600 0.071 0.000 1.037 177 K CA -0.774 55.565 56.287 0.086 0.000 0.914 177 K CB 1.010 33.552 32.500 0.070 0.000 1.197 177 K HN 0.256 nan 8.250 nan 0.000 0.471 178 D N 0.692 121.123 120.400 0.052 0.000 2.264 178 D HA -0.050 4.590 4.640 -0.000 0.000 0.208 178 D C 0.940 177.265 176.300 0.042 0.000 0.966 178 D CA 0.913 54.940 54.000 0.045 0.000 0.864 178 D CB 0.065 40.886 40.800 0.035 0.000 0.933 178 D HN 0.566 nan 8.370 nan 0.000 0.499 179 A N -0.309 122.535 122.820 0.041 0.000 2.370 179 A HA 0.255 4.575 4.320 -0.000 0.000 0.238 179 A C 0.612 178.225 177.584 0.048 0.000 1.289 179 A CA -0.042 52.017 52.037 0.037 0.000 0.885 179 A CB -0.335 18.677 19.000 0.020 0.000 0.961 179 A HN 0.079 nan 8.150 nan 0.000 0.499 180 M N -0.550 119.083 119.600 0.056 0.000 2.664 180 M HA 0.616 5.096 4.480 -0.000 0.000 0.314 180 M C -0.813 175.513 176.300 0.044 0.000 1.200 180 M CA -0.448 54.882 55.300 0.051 0.000 0.916 180 M CB 2.367 35.004 32.600 0.061 0.000 1.717 180 M HN 0.225 nan 8.290 nan 0.000 0.470 181 I N 0.669 121.266 120.570 0.045 0.000 2.569 181 I HA 0.468 4.638 4.170 -0.000 0.000 0.290 181 I C -1.396 174.766 176.117 0.075 0.000 1.088 181 I CA -0.479 60.851 61.300 0.049 0.000 1.047 181 I CB 1.359 39.380 38.000 0.034 0.000 1.237 181 I HN 0.750 nan 8.210 nan 0.000 0.421 182 c N 5.814 124.447 118.600 0.056 0.000 2.351 182 c HA 0.991 5.561 4.570 -0.000 0.000 0.359 182 c C 0.339 174.458 174.090 0.048 0.000 1.193 182 c CA -0.202 56.176 56.329 0.080 0.000 2.270 182 c CB 0.831 43.377 42.510 0.060 0.000 2.369 182 c HN 0.850 nan 8.230 nan 0.000 0.553 183 A N 0.964 123.835 122.820 0.085 0.000 2.594 183 A HA 0.923 5.243 4.320 -0.000 0.000 0.295 183 A C -0.126 177.479 177.584 0.033 0.000 1.071 183 A CA 0.428 52.449 52.037 -0.026 0.000 0.685 183 A CB 0.918 19.750 19.000 -0.280 0.000 1.285 183 A HN 2.506 nan 8.150 nan 0.000 0.405 184 G N -0.073 108.720 108.800 -0.012 0.000 2.443 184 G HA2 0.507 4.467 3.960 -0.000 0.000 0.209 184 G HA3 0.507 4.467 3.960 -0.000 0.000 0.209 184 G C 0.791 175.666 174.900 -0.042 0.000 1.176 184 G CA 1.529 46.625 45.100 -0.006 0.000 1.074 184 G HN 2.683 nan 8.290 nan 0.000 0.577 185 A N -2.044 120.736 122.820 -0.066 0.000 2.887 185 A HA 0.118 4.438 4.320 -0.000 0.000 0.257 185 A C 1.666 179.232 177.584 -0.030 0.000 1.372 185 A CA 2.664 54.642 52.037 -0.098 0.000 0.879 185 A CB -2.156 16.721 19.000 -0.205 0.000 1.082 185 A HN 2.645 nan 8.150 nan 0.000 0.703 186 S N -2.248 113.443 115.700 -0.015 0.000 2.650 186 S HA 0.503 4.973 4.470 -0.000 0.000 0.240 186 S C 1.747 176.349 174.600 0.004 0.000 1.007 186 S CA 1.082 59.281 58.200 -0.001 0.000 0.984 186 S CB 0.402 63.602 63.200 -0.000 0.000 0.910 186 S HN 2.466 nan 8.310 nan 0.000 0.509 187 G N 0.480 109.282 108.800 0.004 0.000 2.179 187 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.220 187 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.220 187 G C 0.041 174.946 174.900 0.008 0.000 0.990 187 G CA 0.103 45.207 45.100 0.007 0.000 0.646 187 G HN 1.652 nan 8.290 nan 0.000 0.517 188 V N -3.014 116.905 119.914 0.009 0.000 3.141 188 V HA 0.987 5.107 4.120 -0.000 0.000 0.312 188 V C -0.288 175.817 176.094 0.019 0.000 1.157 188 V CA -0.122 62.186 62.300 0.013 0.000 1.041 188 V CB 2.002 33.833 31.823 0.013 0.000 1.071 188 V HN 1.418 nan 8.190 nan 0.000 0.441 189 S N 0.705 116.421 115.700 0.026 0.000 2.548 189 S HA 0.606 5.076 4.470 -0.000 0.000 0.278 189 S C -0.434 174.188 174.600 0.037 0.000 1.150 189 S CA -0.284 57.937 58.200 0.035 0.000 0.907 189 S CB 1.920 65.136 63.200 0.026 0.000 1.108 189 S HN 1.249 nan 8.310 nan 0.000 0.459 190 S N 1.773 117.503 115.700 0.050 0.000 2.589 190 S HA 0.592 5.062 4.470 -0.000 0.000 0.265 190 S C -0.013 174.581 174.600 -0.009 0.000 1.342 190 S CA -0.243 57.972 58.200 0.025 0.000 1.005 190 S CB 0.878 64.074 63.200 -0.005 0.000 0.909 190 S HN 0.863 nan 8.310 nan 0.000 0.555 191 c N 1.101 119.694 118.600 -0.012 0.000 3.293 191 c HA 0.544 5.114 4.570 -0.000 0.000 0.362 191 c C -1.086 172.999 174.090 -0.009 0.000 1.539 191 c CA -0.904 55.421 56.329 -0.006 0.000 1.201 191 c CB 0.526 43.040 42.510 0.007 0.000 1.770 191 c HN 0.853 nan 8.230 nan 0.000 0.440 192 M N 2.257 121.856 119.600 -0.001 0.000 2.255 192 M HA 0.346 4.826 4.480 -0.000 0.000 0.356 192 M C 1.342 177.641 176.300 -0.002 0.000 1.338 192 M CA 2.317 57.616 55.300 -0.001 0.000 0.962 192 M CB -0.216 32.387 32.600 0.005 0.000 1.877 192 M HN 1.212 nan 8.290 nan 0.000 0.463 193 G N 1.619 110.417 108.800 -0.004 0.000 2.234 193 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.235 193 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.235 193 G C 0.761 175.659 174.900 -0.003 0.000 0.997 193 G CA 0.176 45.275 45.100 -0.003 0.000 0.623 193 G HN 0.672 nan 8.290 nan 0.000 0.514 194 D N 1.006 121.402 120.400 -0.006 0.000 2.289 194 D HA 0.146 4.786 4.640 -0.000 0.000 0.207 194 D C 1.457 177.754 176.300 -0.006 0.000 0.966 194 D CA 0.808 54.806 54.000 -0.003 0.000 0.868 194 D CB -0.006 40.794 40.800 -0.001 0.000 0.943 194 D HN 0.376 nan 8.370 nan 0.000 0.514 195 S N -0.650 115.040 115.700 -0.017 0.000 2.561 195 S HA 0.256 4.726 4.470 -0.000 0.000 0.294 195 S C 1.559 176.159 174.600 0.000 0.000 1.294 195 S CA 0.874 59.062 58.200 -0.019 0.000 1.055 195 S CB 0.936 64.129 63.200 -0.013 0.000 0.819 195 S HN 0.490 nan 8.310 nan 0.000 0.503 196 G N 2.243 111.048 108.800 0.009 0.000 2.299 196 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.237 196 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.237 196 G C 0.479 175.400 174.900 0.035 0.000 1.027 196 G CA 0.055 45.170 45.100 0.024 0.000 0.619 196 G HN 1.140 nan 8.290 nan 0.000 0.513 197 G N 1.232 110.051 108.800 0.033 0.000 2.653 197 G HA2 0.578 4.538 3.960 -0.000 0.000 0.265 197 G HA3 0.578 4.538 3.960 -0.000 0.000 0.265 197 G C -1.947 172.989 174.900 0.061 0.000 1.237 197 G CA -0.073 45.048 45.100 0.036 0.000 0.946 197 G HN 0.427 nan 8.290 nan 0.000 0.522 198 P HA 0.318 nan 4.420 nan 0.000 0.284 198 P C -0.983 176.341 177.300 0.041 0.000 1.258 198 P CA -0.596 62.529 63.100 0.042 0.000 0.824 198 P CB 1.812 33.512 31.700 0.000 0.000 1.038 199 L N 3.974 125.209 121.223 0.020 0.000 2.324 199 L HA 0.401 4.741 4.340 -0.000 0.000 0.274 199 L C -0.742 176.112 176.870 -0.027 0.000 1.012 199 L CA -0.774 54.016 54.840 -0.083 0.000 0.859 199 L CB 0.852 42.708 42.059 -0.339 0.000 1.224 199 L HN 0.187 nan 8.230 nan 0.000 0.429 200 V N 1.427 121.351 119.914 0.016 0.000 2.581 200 V HA 0.768 4.888 4.120 -0.000 0.000 0.303 200 V C -0.272 175.993 176.094 0.285 0.000 1.041 200 V CA -0.627 61.761 62.300 0.146 0.000 0.907 200 V CB 1.252 33.182 31.823 0.178 0.000 0.994 200 V HN 0.793 nan 8.190 nan 0.000 0.442 201 C N 3.229 122.686 119.300 0.262 0.000 2.563 201 C HA 0.573 5.033 4.460 -0.000 0.000 0.314 201 C C 0.079 175.071 174.990 0.003 0.000 1.199 201 C CA -0.871 58.245 59.018 0.164 0.000 1.564 201 C CB 1.457 29.219 27.740 0.037 0.000 2.173 201 C HN 1.033 nan 8.230 nan 0.000 0.485 202 K N 1.945 122.150 120.400 -0.325 0.000 2.312 202 K HA 0.338 4.658 4.320 -0.000 0.000 0.287 202 K C -0.460 175.948 176.600 -0.321 0.000 1.062 202 K CA 0.046 55.946 56.287 -0.645 0.000 0.934 202 K CB 0.370 32.225 32.500 -1.075 0.000 1.027 202 K HN 0.496 nan 8.250 nan 0.000 0.478 203 K N 3.807 124.061 120.400 -0.243 0.000 2.502 203 K HA 0.204 4.524 4.320 -0.000 0.000 0.254 203 K C -0.896 175.623 176.600 -0.136 0.000 0.947 203 K CA -0.341 55.859 56.287 -0.145 0.000 0.834 203 K CB 0.623 33.072 32.500 -0.086 0.000 1.112 203 K HN 0.591 nan 8.250 nan 0.000 0.427 204 N N 3.482 122.110 118.700 -0.120 0.000 2.735 204 N HA -0.211 4.529 4.740 -0.000 0.000 0.248 204 N C 0.441 175.880 175.510 -0.118 0.000 1.083 204 N CA 1.600 54.592 53.050 -0.097 0.000 0.703 204 N CB -1.245 37.203 38.487 -0.067 0.000 1.005 204 N HN 1.081 nan 8.380 nan 0.000 0.550 205 G N -2.440 106.255 108.800 -0.175 0.000 2.179 205 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.260 205 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.260 205 G C 0.099 174.865 174.900 -0.223 0.000 0.977 205 G CA 0.788 45.774 45.100 -0.190 0.000 0.641 205 G HN 1.294 nan 8.290 nan 0.000 0.533 206 A N -0.850 121.836 122.820 -0.224 0.000 2.386 206 A HA 0.686 5.006 4.320 -0.000 0.000 0.311 206 A C -0.477 176.998 177.584 -0.183 0.000 1.068 206 A CA -0.717 51.233 52.037 -0.144 0.000 0.743 206 A CB 0.886 19.868 19.000 -0.030 0.000 1.258 206 A HN 0.646 nan 8.150 nan 0.000 0.429 207 W N 1.480 122.775 121.300 -0.008 0.000 2.266 207 W HA 0.464 5.124 4.660 -0.000 0.000 0.317 207 W C 0.162 176.676 176.519 -0.009 0.000 1.310 207 W CA 0.596 57.935 57.345 -0.010 0.000 1.207 207 W CB 1.274 30.728 29.460 -0.010 0.000 1.199 207 W HN 0.570 nan 8.180 nan 0.000 0.544 208 T N 4.386 119.071 114.554 0.219 0.000 2.841 208 T HA 0.280 4.630 4.350 -0.000 0.000 0.283 208 T C -0.912 173.862 174.700 0.123 0.000 1.000 208 T CA -0.848 61.327 62.100 0.124 0.000 0.977 208 T CB 1.253 70.153 68.868 0.053 0.000 0.979 208 T HN 0.160 nan 8.240 nan 0.000 0.446 209 L N 4.782 126.059 121.223 0.091 0.000 2.515 209 L HA 0.243 4.582 4.340 -0.000 0.000 0.281 209 L C 0.739 177.642 176.870 0.056 0.000 1.131 209 L CA 0.564 55.447 54.840 0.072 0.000 0.905 209 L CB -0.046 42.051 42.059 0.065 0.000 1.246 209 L HN 0.599 nan 8.230 nan 0.000 0.463 210 V N 4.083 124.021 119.914 0.040 0.000 3.263 210 V HA 0.428 4.548 4.120 -0.000 0.000 0.248 210 V C 1.025 177.131 176.094 0.020 0.000 1.145 210 V CA 0.772 63.085 62.300 0.021 0.000 1.107 210 V CB 0.188 32.009 31.823 -0.003 0.000 0.797 210 V HN 0.834 nan 8.190 nan 0.000 0.467 211 G N -0.552 108.260 108.800 0.020 0.000 2.660 211 G HA2 0.698 4.658 3.960 -0.000 0.000 0.294 211 G HA3 0.698 4.658 3.960 -0.000 0.000 0.294 211 G C -1.610 173.371 174.900 0.136 0.000 1.369 211 G CA -0.519 44.626 45.100 0.074 0.000 0.912 211 G HN 0.036 nan 8.290 nan 0.000 0.479 212 I N 1.321 122.000 120.570 0.183 0.000 2.410 212 I HA 0.210 4.380 4.170 -0.000 0.000 0.286 212 I C 0.192 176.400 176.117 0.153 0.000 1.009 212 I CA -0.958 60.430 61.300 0.148 0.000 1.111 212 I CB 2.140 40.195 38.000 0.093 0.000 1.262 212 I HN 0.158 nan 8.210 nan 0.000 0.443 213 V N 5.562 125.563 119.914 0.146 0.000 2.555 213 V HA -0.103 4.017 4.120 -0.000 0.000 0.299 213 V C 0.892 176.899 176.094 -0.144 0.000 1.012 213 V CA 0.877 63.127 62.300 -0.083 0.000 1.180 213 V CB 0.418 32.223 31.823 -0.031 0.000 0.887 213 V HN 0.976 nan 8.190 nan 0.000 0.476 214 S N 5.077 120.600 115.700 -0.296 0.000 3.393 214 S HA 0.392 4.862 4.470 -0.000 0.000 0.209 214 S C -0.023 174.563 174.600 -0.023 0.000 0.897 214 S CA 0.117 58.250 58.200 -0.111 0.000 0.825 214 S CB 0.583 63.755 63.200 -0.047 0.000 0.898 214 S HN 0.897 nan 8.310 nan 0.000 0.615 215 W N -0.288 120.812 121.300 -0.333 0.000 2.923 215 W HA 0.634 5.294 4.660 -0.000 0.000 0.373 215 W C -0.212 176.081 176.519 -0.377 0.000 1.205 215 W CA -0.410 56.749 57.345 -0.310 0.000 1.180 215 W CB 0.249 29.530 29.460 -0.298 0.000 1.477 215 W HN 0.622 nan 8.180 nan 0.000 0.581 216 G N 0.327 109.109 108.800 -0.030 0.000 2.393 216 G HA2 0.326 4.286 3.960 -0.000 0.000 0.264 216 G HA3 0.326 4.286 3.960 -0.000 0.000 0.264 216 G C -1.101 173.903 174.900 0.173 0.000 1.221 216 G CA -0.143 44.840 45.100 -0.196 0.000 0.912 216 G HN 0.899 nan 8.290 nan 0.000 0.483 217 S N -0.071 115.858 115.700 0.380 0.000 2.546 217 S HA 0.292 4.762 4.470 -0.000 0.000 0.290 217 S C 1.846 176.580 174.600 0.223 0.000 1.290 217 S CA 0.888 59.337 58.200 0.415 0.000 1.069 217 S CB 0.709 64.091 63.200 0.304 0.000 0.846 217 S HN 1.749 nan 8.310 nan 0.000 0.495 218 S N 2.787 118.606 115.700 0.199 0.000 2.474 218 S HA -0.073 4.397 4.470 -0.000 0.000 0.235 218 S C 1.338 175.989 174.600 0.086 0.000 0.997 218 S CA 0.963 59.233 58.200 0.116 0.000 0.949 218 S CB -0.771 62.486 63.200 0.095 0.000 0.766 218 S HN 0.954 nan 8.310 nan 0.000 0.517 219 T N -2.490 112.120 114.554 0.094 0.000 3.092 219 T HA 0.293 4.643 4.350 -0.000 0.000 0.258 219 T C 0.610 175.345 174.700 0.059 0.000 1.031 219 T CA 0.074 62.213 62.100 0.065 0.000 0.925 219 T CB -1.099 67.805 68.868 0.061 0.000 1.036 219 T HN 0.452 nan 8.240 nan 0.000 0.544 220 c N 2.005 120.647 118.600 0.070 0.000 4.350 220 c HA -0.144 4.426 4.570 -0.000 0.000 0.302 220 c C 0.993 175.112 174.090 0.048 0.000 1.390 220 c CA 0.166 56.528 56.329 0.053 0.000 2.016 220 c CB -3.324 39.206 42.510 0.034 0.000 1.271 220 c HN 0.865 nan 8.230 nan 0.000 0.760 221 S N 0.845 116.582 115.700 0.061 0.000 2.537 221 S HA 0.326 4.796 4.470 -0.000 0.000 0.286 221 S C 1.506 176.122 174.600 0.026 0.000 1.299 221 S CA 0.636 58.861 58.200 0.042 0.000 1.067 221 S CB 0.849 64.076 63.200 0.045 0.000 0.864 221 S HN 0.993 nan 8.310 nan 0.000 0.494 222 T N 1.912 116.476 114.554 0.017 0.000 3.118 222 T HA 0.050 4.400 4.350 -0.000 0.000 0.260 222 T C 1.246 175.943 174.700 -0.005 0.000 1.139 222 T CA 0.775 62.880 62.100 0.008 0.000 1.085 222 T CB -0.142 68.732 68.868 0.011 0.000 0.934 222 T HN 0.453 nan 8.240 nan 0.000 0.518 223 S N 0.621 116.318 115.700 -0.005 0.000 2.524 223 S HA 0.200 4.670 4.470 -0.000 0.000 0.215 223 S C 0.512 175.071 174.600 -0.068 0.000 0.986 223 S CA -0.357 57.839 58.200 -0.006 0.000 0.911 223 S CB 0.334 63.552 63.200 0.031 0.000 0.805 223 S HN 0.548 nan 8.310 nan 0.000 0.501 224 T N 4.272 118.752 114.554 -0.123 0.000 2.888 224 T HA 0.467 4.817 4.350 -0.000 0.000 0.284 224 T C -2.890 171.644 174.700 -0.277 0.000 1.017 224 T CA -1.709 60.196 62.100 -0.325 0.000 1.022 224 T CB 1.745 70.541 68.868 -0.119 0.000 1.013 224 T HN -0.067 nan 8.240 nan 0.000 0.465 225 P HA 0.338 nan 4.420 nan 0.000 0.275 225 P C 0.021 177.355 177.300 0.056 0.000 1.228 225 P CA -0.302 62.698 63.100 -0.167 0.000 0.786 225 P CB 0.464 32.028 31.700 -0.227 0.000 0.927 226 G N 1.088 109.897 108.800 0.014 0.000 2.448 226 G HA2 0.501 4.460 3.960 -0.000 0.000 0.285 226 G HA3 0.501 4.460 3.960 -0.000 0.000 0.285 226 G C -0.914 173.783 174.900 -0.338 0.000 1.176 226 G CA -0.480 44.515 45.100 -0.175 0.000 0.852 226 G HN 0.348 nan 8.290 nan 0.000 0.530 227 V N 1.078 120.463 119.914 -0.883 0.000 2.495 227 V HA 0.476 4.596 4.120 -0.000 0.000 0.298 227 V C -1.107 174.446 176.094 -0.901 0.000 1.031 227 V CA -0.751 61.002 62.300 -0.911 0.000 0.871 227 V CB 0.967 31.714 31.823 -1.794 0.000 0.988 227 V HN 0.623 nan 8.190 nan 0.000 0.432 228 Y N 1.531 121.649 120.300 -0.305 0.000 2.485 228 Y HA 0.739 5.289 4.550 -0.000 0.000 0.345 228 Y C 0.527 176.374 175.900 -0.089 0.000 0.998 228 Y CA -0.931 57.076 58.100 -0.155 0.000 1.059 228 Y CB 1.786 40.186 38.460 -0.100 0.000 1.234 228 Y HN 0.745 nan 8.280 nan 0.000 0.461 229 A N 2.752 125.623 122.820 0.085 0.000 2.450 229 A HA 0.310 4.630 4.320 -0.000 0.000 0.255 229 A C 0.261 177.897 177.584 0.087 0.000 1.096 229 A CA -0.525 51.555 52.037 0.072 0.000 0.778 229 A CB -0.001 19.034 19.000 0.059 0.000 1.031 229 A HN 0.820 nan 8.150 nan 0.000 0.494 230 R N 3.466 124.006 120.500 0.067 0.000 2.248 230 R HA 0.271 4.611 4.340 -0.000 0.000 0.337 230 R C 0.462 176.798 176.300 0.059 0.000 1.085 230 R CA -0.338 55.797 56.100 0.059 0.000 0.934 230 R CB 0.188 30.517 30.300 0.048 0.000 1.034 230 R HN 0.559 nan 8.270 nan 0.000 0.465 231 V N 3.251 123.203 119.914 0.063 0.000 2.332 231 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 231 V C 2.359 178.494 176.094 0.068 0.000 1.055 231 V CA 2.430 64.773 62.300 0.072 0.000 1.038 231 V CB -0.683 31.184 31.823 0.073 0.000 0.651 231 V HN 0.948 nan 8.190 nan 0.000 0.450 232 T N -0.879 113.707 114.554 0.053 0.000 2.849 232 T HA -0.138 4.212 4.350 -0.000 0.000 0.270 232 T C 1.731 176.464 174.700 0.055 0.000 1.066 232 T CA 1.427 63.556 62.100 0.049 0.000 1.130 232 T CB -0.413 68.476 68.868 0.035 0.000 0.864 232 T HN 0.506 nan 8.240 nan 0.000 0.481 233 A N 0.610 123.464 122.820 0.055 0.000 2.169 233 A HA 0.485 4.805 4.320 -0.000 0.000 0.212 233 A C 2.051 179.678 177.584 0.071 0.000 1.153 233 A CA 0.358 52.427 52.037 0.054 0.000 0.756 233 A CB -0.363 18.662 19.000 0.042 0.000 0.813 233 A HN 0.574 nan 8.150 nan 0.000 0.471 234 L N -1.805 119.476 121.223 0.097 0.000 2.817 234 L HA 0.156 4.496 4.340 -0.000 0.000 0.248 234 L C 1.933 178.937 176.870 0.224 0.000 1.133 234 L CA 0.003 54.935 54.840 0.153 0.000 0.935 234 L CB 0.398 42.535 42.059 0.129 0.000 1.266 234 L HN 0.161 nan 8.230 nan 0.000 0.535 235 V N 1.066 121.067 119.914 0.145 0.000 2.407 235 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 235 V C 1.884 178.040 176.094 0.103 0.000 1.055 235 V CA 2.450 64.821 62.300 0.117 0.000 1.049 235 V CB -0.284 31.584 31.823 0.075 0.000 0.662 235 V HN 0.583 nan 8.190 nan 0.000 0.455 236 N N -1.281 117.487 118.700 0.114 0.000 2.120 236 N HA -0.250 4.490 4.740 -0.000 0.000 0.188 236 N C 1.572 177.151 175.510 0.114 0.000 1.024 236 N CA 1.705 54.810 53.050 0.092 0.000 0.852 236 N CB -0.351 38.187 38.487 0.085 0.000 1.003 236 N HN 0.751 nan 8.380 nan 0.000 0.424 237 W N 1.717 123.024 121.300 0.011 0.000 2.358 237 W HA -0.114 4.546 4.660 0.000 0.000 0.303 237 W C 1.744 178.269 176.519 0.011 0.000 1.208 237 W CA 0.841 58.192 57.345 0.011 0.000 1.274 237 W CB -0.440 29.026 29.460 0.012 0.000 1.138 237 W HN -0.235 nan 8.180 nan 0.000 0.515 238 V N 0.834 120.709 119.914 -0.065 0.000 2.287 238 V HA -0.345 3.775 4.120 -0.000 0.000 0.248 238 V C 2.344 178.262 176.094 -0.293 0.000 1.053 238 V CA 2.321 64.430 62.300 -0.318 0.000 1.027 238 V CB -1.193 30.600 31.823 -0.050 0.000 0.646 238 V HN 0.147 nan 8.190 nan 0.000 0.447 239 Q N -0.586 119.129 119.800 -0.142 0.000 2.119 239 Q HA -0.133 4.207 4.340 -0.000 0.000 0.201 239 Q C 2.329 178.244 176.000 -0.143 0.000 0.972 239 Q CA 1.362 57.097 55.803 -0.113 0.000 0.847 239 Q CB -0.382 28.327 28.738 -0.048 0.000 0.903 239 Q HN 0.555 nan 8.270 nan 0.000 0.433 240 Q N -0.817 118.886 119.800 -0.162 0.000 2.119 240 Q HA -0.078 4.262 4.340 -0.000 0.000 0.201 240 Q C 1.945 177.811 176.000 -0.224 0.000 0.972 240 Q CA 1.693 57.408 55.803 -0.147 0.000 0.847 240 Q CB -0.282 28.398 28.738 -0.096 0.000 0.903 240 Q HN 0.413 nan 8.270 nan 0.000 0.433 241 T N 1.418 115.719 114.554 -0.421 0.000 2.737 241 T HA -0.102 4.248 4.350 -0.000 0.000 0.265 241 T C 1.898 176.437 174.700 -0.270 0.000 1.038 241 T CA 0.755 62.589 62.100 -0.442 0.000 1.144 241 T CB -0.144 68.232 68.868 -0.821 0.000 0.866 241 T HN 0.043 nan 8.240 nan 0.000 0.434 242 L N 1.180 122.256 121.223 -0.246 0.000 2.056 242 L HA 0.115 4.455 4.340 -0.000 0.000 0.207 242 L C 2.792 179.597 176.870 -0.108 0.000 1.078 242 L CA 1.391 56.140 54.840 -0.153 0.000 0.749 242 L CB -1.195 40.789 42.059 -0.125 0.000 0.901 242 L HN 0.242 nan 8.230 nan 0.000 0.433 243 A N -0.846 121.910 122.820 -0.107 0.000 1.933 243 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 243 A C 2.300 179.845 177.584 -0.064 0.000 1.175 243 A CA 1.610 53.603 52.037 -0.073 0.000 0.628 243 A CB -0.714 18.249 19.000 -0.063 0.000 0.814 243 A HN 0.360 nan 8.150 nan 0.000 0.444 244 A N -1.061 121.713 122.820 -0.076 0.000 2.251 244 A HA 0.204 4.524 4.320 -0.000 0.000 0.209 244 A C 0.807 178.362 177.584 -0.049 0.000 1.187 244 A CA -0.017 51.987 52.037 -0.055 0.000 0.823 244 A CB -0.120 18.850 19.000 -0.050 0.000 0.846 244 A HN 0.544 nan 8.150 nan 0.000 0.486 245 N N 0.000 118.664 118.700 -0.061 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.021 53.050 -0.049 0.000 0.885 245 N CB 0.000 38.453 38.487 -0.057 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667