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 3gct_1_G 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 0.000 174.699 174.700 -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 -0.001 0.000 0.612 152 P HA 0.391 nan 4.420 nan 0.000 0.269 152 P C 0.011 177.309 177.300 -0.004 0.000 1.215 152 P CA -0.182 62.917 63.100 -0.003 0.000 0.780 152 P CB 0.661 32.358 31.700 -0.004 0.000 0.898 153 D N 0.439 120.837 120.400 -0.004 0.000 2.162 153 D HA -0.015 4.625 4.640 -0.000 0.000 0.203 153 D C 0.661 176.957 176.300 -0.007 0.000 0.967 153 D CA 1.046 55.044 54.000 -0.005 0.000 0.840 153 D CB 0.264 41.061 40.800 -0.004 0.000 0.972 153 D HN 0.385 nan 8.370 nan 0.000 0.482 154 R N 0.389 120.885 120.500 -0.008 0.000 2.540 154 R HA 0.336 4.676 4.340 -0.000 0.000 0.287 154 R C -0.405 175.887 176.300 -0.013 0.000 0.980 154 R CA -1.001 55.093 56.100 -0.011 0.000 0.966 154 R CB 1.520 31.814 30.300 -0.010 0.000 1.106 154 R HN -0.061 nan 8.270 nan 0.000 0.480 155 L N 3.002 124.215 121.223 -0.018 0.000 2.601 155 L HA -0.074 4.266 4.340 -0.000 0.000 0.277 155 L C -0.425 176.429 176.870 -0.025 0.000 1.219 155 L CA 1.167 55.993 54.840 -0.023 0.000 0.915 155 L CB 0.273 42.314 42.059 -0.030 0.000 1.160 155 L HN 0.457 nan 8.230 nan 0.000 0.494 156 Q N 4.793 124.579 119.800 -0.024 0.000 2.241 156 Q HA 0.512 4.852 4.340 -0.000 0.000 0.262 156 Q C -1.014 174.965 176.000 -0.034 0.000 1.014 156 Q CA -0.629 55.160 55.803 -0.024 0.000 0.885 156 Q CB 2.049 30.778 28.738 -0.014 0.000 1.311 156 Q HN 0.765 nan 8.270 nan 0.000 0.461 157 Q N -1.121 118.658 119.800 -0.035 0.000 2.456 157 Q HA 0.890 5.230 4.340 -0.000 0.000 0.284 157 Q C -1.810 174.171 176.000 -0.032 0.000 1.061 157 Q CA -1.177 54.597 55.803 -0.048 0.000 0.799 157 Q CB 2.257 30.951 28.738 -0.073 0.000 1.445 157 Q HN 0.573 nan 8.270 nan 0.000 0.411 158 A N 0.939 123.740 122.820 -0.033 0.000 2.566 158 A HA 0.656 4.976 4.320 -0.000 0.000 0.297 158 A C -1.204 176.369 177.584 -0.019 0.000 1.059 158 A CA -0.683 51.344 52.037 -0.017 0.000 0.691 158 A CB 2.225 21.223 19.000 -0.003 0.000 1.282 158 A HN 0.564 nan 8.150 nan 0.000 0.401 159 S N 0.853 116.550 115.700 -0.005 0.000 2.525 159 S HA 0.763 5.232 4.470 -0.000 0.000 0.278 159 S C -0.283 174.316 174.600 -0.001 0.000 1.234 159 S CA -0.345 57.859 58.200 0.007 0.000 1.058 159 S CB 0.435 63.648 63.200 0.023 0.000 0.983 159 S HN 1.222 nan 8.310 nan 0.000 0.495 160 L N 1.101 122.318 121.223 -0.010 0.000 2.582 160 L HA 0.809 5.149 4.340 -0.000 0.000 0.257 160 L C -3.051 173.801 176.870 -0.031 0.000 0.974 160 L CA -2.001 52.827 54.840 -0.021 0.000 0.851 160 L CB 1.741 43.784 42.059 -0.026 0.000 1.424 160 L HN 0.344 nan 8.230 nan 0.000 0.412 161 P HA 0.487 nan 4.420 nan 0.000 0.290 161 P C -0.907 176.368 177.300 -0.042 0.000 1.275 161 P CA -0.530 62.555 63.100 -0.025 0.000 0.841 161 P CB 1.669 33.363 31.700 -0.010 0.000 1.042 162 L N 1.748 122.946 121.223 -0.041 0.000 2.417 162 L HA 0.336 4.676 4.340 -0.000 0.000 0.268 162 L C 0.686 177.548 176.870 -0.013 0.000 1.158 162 L CA -0.481 54.333 54.840 -0.044 0.000 0.819 162 L CB -0.043 41.991 42.059 -0.042 0.000 1.112 162 L HN 0.198 nan 8.230 nan 0.000 0.458 163 L N 0.926 122.150 121.223 0.001 0.000 2.304 163 L HA 0.506 4.846 4.340 -0.000 0.000 0.268 163 L C 0.305 177.197 176.870 0.038 0.000 1.010 163 L CA -0.742 54.116 54.840 0.030 0.000 0.813 163 L CB 1.986 44.076 42.059 0.051 0.000 1.315 163 L HN 0.677 nan 8.230 nan 0.000 0.445 164 S N -0.965 114.767 115.700 0.053 0.000 2.610 164 S HA 0.193 4.663 4.470 -0.000 0.000 0.273 164 S C 0.488 175.133 174.600 0.075 0.000 1.274 164 S CA -0.713 57.519 58.200 0.053 0.000 1.023 164 S CB 1.309 64.538 63.200 0.049 0.000 0.962 164 S HN 0.552 nan 8.310 nan 0.000 0.523 165 N N 1.668 120.410 118.700 0.070 0.000 2.149 165 N HA -0.084 4.656 4.740 -0.000 0.000 0.188 165 N C 1.669 177.239 175.510 0.101 0.000 1.019 165 N CA 1.809 54.912 53.050 0.087 0.000 0.857 165 N CB -0.926 37.605 38.487 0.074 0.000 0.997 165 N HN 0.765 nan 8.380 nan 0.000 0.426 166 T N 0.232 114.833 114.554 0.079 0.000 2.652 166 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 166 T C 1.688 176.437 174.700 0.082 0.000 1.039 166 T CA 1.568 63.710 62.100 0.071 0.000 1.153 166 T CB -0.498 68.400 68.868 0.050 0.000 0.863 166 T HN 0.334 nan 8.240 nan 0.000 0.428 167 N N 0.108 118.862 118.700 0.091 0.000 2.270 167 N HA -0.066 4.674 4.740 -0.000 0.000 0.181 167 N C 1.976 177.608 175.510 0.203 0.000 1.016 167 N CA 0.842 53.959 53.050 0.111 0.000 0.870 167 N CB -0.754 37.795 38.487 0.104 0.000 0.979 167 N HN 0.390 nan 8.380 nan 0.000 0.431 168 c N 0.630 119.359 118.600 0.216 0.000 2.425 168 c HA 0.050 4.620 4.570 -0.000 0.000 0.277 168 c C 2.271 176.572 174.090 0.352 0.000 1.280 168 c CA 0.774 57.289 56.329 0.310 0.000 1.744 168 c CB -0.966 41.683 42.510 0.232 0.000 1.989 168 c HN 0.448 nan 8.230 nan 0.000 0.491 169 K N 0.238 120.777 120.400 0.232 0.000 2.209 169 K HA -0.111 4.209 4.320 -0.000 0.000 0.204 169 K C 2.150 178.817 176.600 0.112 0.000 1.048 169 K CA 1.021 57.423 56.287 0.192 0.000 0.940 169 K CB -0.080 32.502 32.500 0.135 0.000 0.729 169 K HN 0.461 nan 8.250 nan 0.000 0.451 170 K N -0.138 120.289 120.400 0.044 0.000 2.209 170 K HA -0.152 4.168 4.320 -0.000 0.000 0.204 170 K C 1.691 178.137 176.600 -0.255 0.000 1.048 170 K CA 1.509 57.721 56.287 -0.126 0.000 0.940 170 K CB -0.026 32.298 32.500 -0.294 0.000 0.729 170 K HN 0.310 nan 8.250 nan 0.000 0.451 171 Y N -2.317 117.916 120.300 -0.111 0.000 2.396 171 Y HA -0.041 4.509 4.550 0.000 0.000 0.292 171 Y C 1.729 177.376 175.900 -0.422 0.000 1.128 171 Y CA 0.463 58.347 58.100 -0.359 0.000 1.194 171 Y CB 0.026 38.109 38.460 -0.628 0.000 1.124 171 Y HN 0.057 nan 8.280 nan 0.000 0.543 172 W N -0.470 120.983 121.300 0.255 0.000 3.058 172 W HA 0.411 5.071 4.660 0.000 0.000 0.306 172 W C 1.466 178.091 176.519 0.177 0.000 1.188 172 W CA 0.491 57.977 57.345 0.236 0.000 1.651 172 W CB 0.288 29.919 29.460 0.284 0.000 1.051 172 W HN 0.184 nan 8.180 nan 0.000 0.592 173 G N 1.457 110.438 108.800 0.301 0.000 2.550 173 G HA2 -0.470 3.490 3.960 -0.000 0.000 0.277 173 G HA3 -0.470 3.490 3.960 -0.000 0.000 0.277 173 G C 0.975 176.002 174.900 0.211 0.000 1.190 173 G CA 1.493 46.713 45.100 0.200 0.000 0.971 173 G HN 0.281 nan 8.290 nan 0.000 0.559 174 T N -1.023 113.626 114.554 0.159 0.000 3.113 174 T HA 0.161 4.511 4.350 -0.000 0.000 0.263 174 T C 1.885 176.666 174.700 0.135 0.000 1.143 174 T CA 1.724 63.899 62.100 0.125 0.000 1.090 174 T CB -0.068 68.847 68.868 0.078 0.000 0.922 174 T HN 0.679 nan 8.240 nan 0.000 0.521 175 K N 0.464 120.980 120.400 0.192 0.000 2.209 175 K HA 0.070 4.390 4.320 -0.000 0.000 0.204 175 K C 0.272 177.022 176.600 0.251 0.000 1.048 175 K CA 0.419 56.804 56.287 0.164 0.000 0.940 175 K CB -0.125 32.493 32.500 0.196 0.000 0.729 175 K HN 0.363 nan 8.250 nan 0.000 0.451 176 I N 3.150 123.891 120.570 0.285 0.000 2.406 176 I HA -0.006 4.164 4.170 -0.000 0.000 0.293 176 I C 0.398 176.607 176.117 0.154 0.000 1.101 176 I CA 0.343 61.785 61.300 0.236 0.000 1.334 176 I CB -0.175 37.961 38.000 0.226 0.000 1.421 176 I HN 0.006 nan 8.210 nan 0.000 0.513 177 K N 4.811 125.290 120.400 0.132 0.000 2.288 177 K HA 0.313 4.633 4.320 -0.000 0.000 0.234 177 K C 0.410 177.053 176.600 0.072 0.000 1.037 177 K CA -0.780 55.559 56.287 0.086 0.000 0.914 177 K CB 1.088 33.628 32.500 0.067 0.000 1.197 177 K HN 0.234 nan 8.250 nan 0.000 0.471 178 D N 0.633 121.065 120.400 0.052 0.000 2.269 178 D HA -0.034 4.606 4.640 -0.000 0.000 0.208 178 D C 0.934 177.259 176.300 0.042 0.000 0.963 178 D CA 0.761 54.789 54.000 0.045 0.000 0.864 178 D CB 0.076 40.898 40.800 0.036 0.000 0.936 178 D HN 0.554 nan 8.370 nan 0.000 0.505 179 A N -0.206 122.638 122.820 0.040 0.000 2.411 179 A HA 0.274 4.594 4.320 -0.000 0.000 0.251 179 A C 0.579 178.192 177.584 0.047 0.000 1.317 179 A CA -0.056 52.002 52.037 0.035 0.000 0.904 179 A CB -0.337 18.673 19.000 0.016 0.000 0.993 179 A HN 0.073 nan 8.150 nan 0.000 0.504 180 M N -0.700 118.934 119.600 0.056 0.000 2.662 180 M HA 0.643 5.123 4.480 -0.000 0.000 0.310 180 M C -0.805 175.523 176.300 0.047 0.000 1.204 180 M CA -0.520 54.812 55.300 0.053 0.000 0.891 180 M CB 2.397 35.035 32.600 0.064 0.000 1.732 180 M HN 0.199 nan 8.290 nan 0.000 0.467 181 I N 0.462 121.060 120.570 0.047 0.000 2.656 181 I HA 0.516 4.686 4.170 -0.000 0.000 0.292 181 I C -1.438 174.722 176.117 0.071 0.000 1.144 181 I CA -0.411 60.918 61.300 0.049 0.000 1.038 181 I CB 1.378 39.398 38.000 0.034 0.000 1.244 181 I HN 0.784 nan 8.210 nan 0.000 0.420 182 c N 5.648 124.281 118.600 0.054 0.000 2.349 182 c HA 1.011 5.581 4.570 -0.000 0.000 0.361 182 c C 0.316 174.433 174.090 0.044 0.000 1.189 182 c CA -0.213 56.163 56.329 0.078 0.000 2.155 182 c CB 0.902 43.447 42.510 0.058 0.000 2.336 182 c HN 0.869 nan 8.230 nan 0.000 0.540 183 A N 0.663 123.528 122.820 0.075 0.000 2.606 183 A HA 0.940 5.260 4.320 -0.000 0.000 0.293 183 A C -0.120 177.479 177.584 0.024 0.000 1.082 183 A CA 0.416 52.435 52.037 -0.030 0.000 0.685 183 A CB 0.919 19.763 19.000 -0.259 0.000 1.284 183 A HN 2.533 nan 8.150 nan 0.000 0.408 184 G N -0.243 108.546 108.800 -0.018 0.000 2.443 184 G HA2 0.503 4.463 3.960 -0.000 0.000 0.209 184 G HA3 0.503 4.463 3.960 -0.000 0.000 0.209 184 G C 0.793 175.661 174.900 -0.052 0.000 1.176 184 G CA 1.534 46.626 45.100 -0.013 0.000 1.074 184 G HN 2.686 nan 8.290 nan 0.000 0.577 185 A N -2.072 120.702 122.820 -0.078 0.000 2.905 185 A HA 0.121 4.441 4.320 -0.000 0.000 0.260 185 A C 1.663 179.228 177.584 -0.032 0.000 1.398 185 A CA 2.653 54.625 52.037 -0.108 0.000 0.840 185 A CB -2.149 16.713 19.000 -0.229 0.000 1.059 185 A HN 2.645 nan 8.150 nan 0.000 0.647 186 S N -2.286 113.404 115.700 -0.017 0.000 2.650 186 S HA 0.504 4.974 4.470 -0.000 0.000 0.240 186 S C 1.745 176.347 174.600 0.004 0.000 1.007 186 S CA 1.072 59.271 58.200 -0.002 0.000 0.984 186 S CB 0.444 63.642 63.200 -0.002 0.000 0.910 186 S HN 2.465 nan 8.310 nan 0.000 0.509 187 G N 0.523 109.325 108.800 0.003 0.000 2.163 187 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.213 187 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.213 187 G C 0.010 174.915 174.900 0.008 0.000 0.991 187 G CA 0.056 45.160 45.100 0.007 0.000 0.653 187 G HN 1.640 nan 8.290 nan 0.000 0.518 188 V N -3.062 116.856 119.914 0.008 0.000 3.130 188 V HA 0.982 5.102 4.120 -0.000 0.000 0.310 188 V C -0.307 175.798 176.094 0.018 0.000 1.158 188 V CA -0.190 62.117 62.300 0.012 0.000 1.029 188 V CB 1.970 33.800 31.823 0.012 0.000 1.057 188 V HN 1.373 nan 8.190 nan 0.000 0.436 189 S N 0.851 116.566 115.700 0.025 0.000 2.543 189 S HA 0.624 5.094 4.470 -0.000 0.000 0.273 189 S C -0.431 174.190 174.600 0.035 0.000 1.152 189 S CA -0.309 57.911 58.200 0.033 0.000 0.910 189 S CB 1.979 65.195 63.200 0.026 0.000 1.105 189 S HN 1.225 nan 8.310 nan 0.000 0.465 190 S N 1.933 117.660 115.700 0.045 0.000 2.584 190 S HA 0.558 5.028 4.470 -0.000 0.000 0.270 190 S C -0.093 174.502 174.600 -0.008 0.000 1.346 190 S CA -0.263 57.950 58.200 0.021 0.000 1.018 190 S CB 0.769 63.964 63.200 -0.008 0.000 0.899 190 S HN 0.822 nan 8.310 nan 0.000 0.542 191 c N 1.723 120.317 118.600 -0.010 0.000 3.336 191 c HA 0.540 5.110 4.570 -0.000 0.000 0.339 191 c C -0.912 173.173 174.090 -0.008 0.000 1.468 191 c CA -0.934 55.392 56.329 -0.004 0.000 1.287 191 c CB 0.811 43.326 42.510 0.007 0.000 1.682 191 c HN 0.878 nan 8.230 nan 0.000 0.451 192 M N 2.303 121.903 119.600 0.000 0.000 2.286 192 M HA 0.328 4.808 4.480 -0.000 0.000 0.365 192 M C 1.319 177.617 176.300 -0.003 0.000 1.443 192 M CA 2.299 57.598 55.300 -0.001 0.000 0.951 192 M CB -0.264 32.338 32.600 0.004 0.000 1.961 192 M HN 1.162 nan 8.290 nan 0.000 0.468 193 G N 1.660 110.457 108.800 -0.005 0.000 2.234 193 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.235 193 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.235 193 G C 0.722 175.620 174.900 -0.004 0.000 0.997 193 G CA 0.134 45.231 45.100 -0.004 0.000 0.623 193 G HN 0.664 nan 8.290 nan 0.000 0.514 194 D N 1.216 121.611 120.400 -0.007 0.000 2.333 194 D HA 0.152 4.792 4.640 -0.000 0.000 0.208 194 D C 1.458 177.753 176.300 -0.009 0.000 0.984 194 D CA 0.900 54.897 54.000 -0.005 0.000 0.873 194 D CB 0.024 40.823 40.800 -0.002 0.000 0.935 194 D HN 0.470 nan 8.370 nan 0.000 0.521 195 S N -0.379 115.309 115.700 -0.021 0.000 2.558 195 S HA 0.295 4.765 4.470 -0.000 0.000 0.291 195 S C 1.616 176.214 174.600 -0.004 0.000 1.306 195 S CA 0.482 58.668 58.200 -0.024 0.000 1.056 195 S CB 1.051 64.239 63.200 -0.020 0.000 0.836 195 S HN 0.435 nan 8.310 nan 0.000 0.504 196 G N 1.765 110.567 108.800 0.003 0.000 2.253 196 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.251 196 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.251 196 G C 0.451 175.370 174.900 0.033 0.000 0.998 196 G CA 0.011 45.124 45.100 0.020 0.000 0.621 196 G HN 1.182 nan 8.290 nan 0.000 0.524 197 G N 0.799 109.619 108.800 0.032 0.000 2.621 197 G HA2 0.622 4.582 3.960 -0.000 0.000 0.271 197 G HA3 0.622 4.582 3.960 -0.000 0.000 0.271 197 G C -1.983 172.954 174.900 0.061 0.000 1.236 197 G CA -0.210 44.911 45.100 0.035 0.000 0.958 197 G HN 0.383 nan 8.290 nan 0.000 0.512 198 P HA 0.343 nan 4.420 nan 0.000 0.284 198 P C -1.119 176.205 177.300 0.040 0.000 1.258 198 P CA -0.576 62.549 63.100 0.042 0.000 0.824 198 P CB 1.952 33.654 31.700 0.002 0.000 1.038 199 L N 3.795 125.028 121.223 0.016 0.000 2.353 199 L HA 0.385 4.725 4.340 -0.000 0.000 0.270 199 L C -0.783 176.067 176.870 -0.034 0.000 1.003 199 L CA -0.802 53.980 54.840 -0.096 0.000 0.862 199 L CB 0.934 42.779 42.059 -0.357 0.000 1.221 199 L HN 0.187 nan 8.230 nan 0.000 0.430 200 V N 1.345 121.265 119.914 0.010 0.000 2.581 200 V HA 0.782 4.902 4.120 -0.000 0.000 0.303 200 V C -0.337 175.931 176.094 0.290 0.000 1.041 200 V CA -0.626 61.763 62.300 0.149 0.000 0.907 200 V CB 1.281 33.210 31.823 0.176 0.000 0.994 200 V HN 0.789 nan 8.190 nan 0.000 0.442 201 C N 3.541 123.010 119.300 0.282 0.000 2.441 201 C HA 0.593 5.053 4.460 -0.000 0.000 0.318 201 C C 0.039 175.031 174.990 0.004 0.000 1.222 201 C CA -0.901 58.215 59.018 0.164 0.000 1.474 201 C CB 1.060 28.824 27.740 0.039 0.000 2.125 201 C HN 1.048 nan 8.230 nan 0.000 0.479 202 K N 2.122 122.318 120.400 -0.340 0.000 2.312 202 K HA 0.355 4.675 4.320 -0.000 0.000 0.287 202 K C -0.421 175.981 176.600 -0.330 0.000 1.062 202 K CA 0.049 55.928 56.287 -0.680 0.000 0.934 202 K CB 0.367 32.169 32.500 -1.163 0.000 1.027 202 K HN 0.448 nan 8.250 nan 0.000 0.478 203 K N 3.723 123.980 120.400 -0.238 0.000 2.579 203 K HA 0.223 4.543 4.320 -0.000 0.000 0.250 203 K C -1.057 175.461 176.600 -0.136 0.000 0.952 203 K CA -0.404 55.797 56.287 -0.143 0.000 0.857 203 K CB 0.579 33.029 32.500 -0.083 0.000 1.123 203 K HN 0.694 nan 8.250 nan 0.000 0.433 204 N N 3.013 121.638 118.700 -0.124 0.000 2.754 204 N HA -0.208 4.532 4.740 -0.000 0.000 0.248 204 N C 0.460 175.898 175.510 -0.120 0.000 1.093 204 N CA 1.434 54.423 53.050 -0.101 0.000 0.699 204 N CB -1.145 37.301 38.487 -0.068 0.000 1.016 204 N HN 1.031 nan 8.380 nan 0.000 0.552 205 G N -2.119 106.574 108.800 -0.178 0.000 2.179 205 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.260 205 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.260 205 G C 0.126 174.883 174.900 -0.240 0.000 0.977 205 G CA 0.899 45.880 45.100 -0.198 0.000 0.641 205 G HN 1.249 nan 8.290 nan 0.000 0.533 206 A N -0.759 121.922 122.820 -0.232 0.000 2.350 206 A HA 0.685 5.005 4.320 -0.000 0.000 0.324 206 A C -0.382 177.070 177.584 -0.220 0.000 1.118 206 A CA -0.706 51.233 52.037 -0.163 0.000 0.783 206 A CB 0.834 19.811 19.000 -0.039 0.000 1.236 206 A HN 0.601 nan 8.150 nan 0.000 0.457 207 W N 1.498 122.794 121.300 -0.008 0.000 2.266 207 W HA 0.456 5.116 4.660 -0.000 0.000 0.317 207 W C 0.109 176.623 176.519 -0.008 0.000 1.310 207 W CA 0.583 57.922 57.345 -0.010 0.000 1.207 207 W CB 1.309 30.764 29.460 -0.009 0.000 1.199 207 W HN 0.578 nan 8.180 nan 0.000 0.544 208 T N 4.400 119.084 114.554 0.215 0.000 2.841 208 T HA 0.295 4.645 4.350 -0.000 0.000 0.283 208 T C -0.936 173.839 174.700 0.125 0.000 1.000 208 T CA -0.849 61.325 62.100 0.123 0.000 0.977 208 T CB 1.302 70.201 68.868 0.052 0.000 0.979 208 T HN 0.153 nan 8.240 nan 0.000 0.446 209 L N 4.667 125.946 121.223 0.093 0.000 2.407 209 L HA 0.258 4.598 4.340 -0.000 0.000 0.282 209 L C 0.762 177.666 176.870 0.057 0.000 1.110 209 L CA 0.515 55.399 54.840 0.073 0.000 0.863 209 L CB 0.029 42.129 42.059 0.067 0.000 1.207 209 L HN 0.603 nan 8.230 nan 0.000 0.454 210 V N 4.078 124.017 119.914 0.041 0.000 2.949 210 V HA 0.413 4.533 4.120 -0.000 0.000 0.245 210 V C 1.034 177.139 176.094 0.019 0.000 1.086 210 V CA 0.807 63.120 62.300 0.021 0.000 1.097 210 V CB 0.152 31.973 31.823 -0.003 0.000 0.762 210 V HN 0.831 nan 8.190 nan 0.000 0.470 211 G N -0.568 108.243 108.800 0.018 0.000 2.660 211 G HA2 0.699 4.659 3.960 -0.000 0.000 0.294 211 G HA3 0.699 4.659 3.960 -0.000 0.000 0.294 211 G C -1.586 173.399 174.900 0.142 0.000 1.369 211 G CA -0.530 44.616 45.100 0.076 0.000 0.912 211 G HN 0.046 nan 8.290 nan 0.000 0.479 212 I N 1.242 121.926 120.570 0.190 0.000 2.389 212 I HA 0.222 4.392 4.170 -0.000 0.000 0.288 212 I C 0.182 176.391 176.117 0.154 0.000 0.999 212 I CA -0.978 60.412 61.300 0.151 0.000 1.129 212 I CB 2.162 40.216 38.000 0.089 0.000 1.288 212 I HN 0.144 nan 8.210 nan 0.000 0.444 213 V N 5.518 125.512 119.914 0.133 0.000 2.539 213 V HA -0.066 4.054 4.120 -0.000 0.000 0.300 213 V C 0.843 176.833 176.094 -0.173 0.000 1.019 213 V CA 0.807 63.030 62.300 -0.128 0.000 1.160 213 V CB 0.588 32.377 31.823 -0.057 0.000 0.901 213 V HN 0.980 nan 8.190 nan 0.000 0.481 214 S N 4.882 120.382 115.700 -0.334 0.000 3.334 214 S HA 0.379 4.849 4.470 -0.000 0.000 0.224 214 S C -0.056 174.511 174.600 -0.054 0.000 0.959 214 S CA 0.079 58.194 58.200 -0.142 0.000 0.815 214 S CB 0.587 63.750 63.200 -0.062 0.000 0.861 214 S HN 0.892 nan 8.310 nan 0.000 0.596 215 W N -0.240 120.853 121.300 -0.345 0.000 2.923 215 W HA 0.636 5.296 4.660 -0.000 0.000 0.373 215 W C -0.191 176.107 176.519 -0.368 0.000 1.205 215 W CA -0.433 56.724 57.345 -0.312 0.000 1.180 215 W CB 0.247 29.526 29.460 -0.300 0.000 1.477 215 W HN 0.625 nan 8.180 nan 0.000 0.581 216 G N 0.263 109.031 108.800 -0.053 0.000 2.392 216 G HA2 0.315 4.275 3.960 -0.000 0.000 0.260 216 G HA3 0.315 4.275 3.960 -0.000 0.000 0.260 216 G C -1.204 173.800 174.900 0.172 0.000 1.226 216 G CA -0.199 44.788 45.100 -0.189 0.000 0.913 216 G HN 0.806 nan 8.290 nan 0.000 0.483 217 S N -0.153 115.764 115.700 0.362 0.000 2.552 217 S HA 0.307 4.777 4.470 -0.000 0.000 0.289 217 S C 1.894 176.626 174.600 0.220 0.000 1.304 217 S CA 0.832 59.273 58.200 0.402 0.000 1.063 217 S CB 0.666 64.036 63.200 0.284 0.000 0.848 217 S HN 1.682 nan 8.310 nan 0.000 0.499 218 S N 2.793 118.614 115.700 0.200 0.000 2.474 218 S HA -0.084 4.386 4.470 -0.000 0.000 0.235 218 S C 1.364 176.015 174.600 0.085 0.000 0.997 218 S CA 1.080 59.351 58.200 0.118 0.000 0.949 218 S CB -0.750 62.509 63.200 0.098 0.000 0.766 218 S HN 0.953 nan 8.310 nan 0.000 0.517 219 T N -2.855 111.754 114.554 0.091 0.000 3.129 219 T HA 0.315 4.665 4.350 -0.000 0.000 0.267 219 T C 0.594 175.328 174.700 0.057 0.000 1.018 219 T CA 0.065 62.203 62.100 0.063 0.000 0.903 219 T CB -1.123 67.779 68.868 0.057 0.000 1.067 219 T HN 0.424 nan 8.240 nan 0.000 0.549 220 c N 1.776 120.416 118.600 0.068 0.000 4.365 220 c HA -0.161 4.409 4.570 -0.000 0.000 0.299 220 c C 1.053 175.171 174.090 0.048 0.000 1.409 220 c CA 0.273 56.634 56.329 0.052 0.000 2.007 220 c CB -3.310 39.220 42.510 0.034 0.000 1.264 220 c HN 0.883 nan 8.230 nan 0.000 0.777 221 S N 0.900 116.636 115.700 0.060 0.000 2.563 221 S HA 0.258 4.728 4.470 -0.000 0.000 0.294 221 S C 1.514 176.131 174.600 0.028 0.000 1.279 221 S CA 0.787 59.013 58.200 0.043 0.000 1.069 221 S CB 0.753 63.979 63.200 0.044 0.000 0.828 221 S HN 0.954 nan 8.310 nan 0.000 0.497 222 T N 1.913 116.478 114.554 0.018 0.000 3.113 222 T HA 0.084 4.434 4.350 -0.000 0.000 0.256 222 T C 1.380 176.077 174.700 -0.004 0.000 1.131 222 T CA 0.676 62.782 62.100 0.009 0.000 1.074 222 T CB -0.041 68.834 68.868 0.011 0.000 0.944 222 T HN 0.418 nan 8.240 nan 0.000 0.516 223 S N 0.754 116.454 115.700 -0.001 0.000 2.535 223 S HA 0.203 4.673 4.470 -0.000 0.000 0.214 223 S C 0.485 175.062 174.600 -0.039 0.000 0.980 223 S CA -0.205 57.998 58.200 0.006 0.000 0.907 223 S CB 0.216 63.437 63.200 0.035 0.000 0.790 223 S HN 0.569 nan 8.310 nan 0.000 0.510 224 T N 3.952 118.445 114.554 -0.102 0.000 2.856 224 T HA 0.457 4.807 4.350 -0.000 0.000 0.283 224 T C -2.888 171.656 174.700 -0.260 0.000 1.008 224 T CA -1.642 60.289 62.100 -0.281 0.000 0.997 224 T CB 1.802 70.608 68.868 -0.103 0.000 0.992 224 T HN -0.087 nan 8.240 nan 0.000 0.454 225 P HA 0.332 nan 4.420 nan 0.000 0.275 225 P C 0.085 177.422 177.300 0.062 0.000 1.227 225 P CA -0.284 62.712 63.100 -0.174 0.000 0.781 225 P CB 0.430 31.989 31.700 -0.235 0.000 0.906 226 G N 1.163 109.977 108.800 0.024 0.000 2.476 226 G HA2 0.496 4.456 3.960 -0.000 0.000 0.286 226 G HA3 0.496 4.456 3.960 -0.000 0.000 0.286 226 G C -0.934 173.784 174.900 -0.303 0.000 1.177 226 G CA -0.459 44.556 45.100 -0.142 0.000 0.870 226 G HN 0.352 nan 8.290 nan 0.000 0.528 227 V N 0.867 120.280 119.914 -0.836 0.000 2.495 227 V HA 0.491 4.611 4.120 -0.000 0.000 0.298 227 V C -1.145 174.398 176.094 -0.918 0.000 1.031 227 V CA -0.725 61.031 62.300 -0.907 0.000 0.871 227 V CB 1.067 31.813 31.823 -1.795 0.000 0.988 227 V HN 0.622 nan 8.190 nan 0.000 0.432 228 Y N 1.485 121.603 120.300 -0.303 0.000 2.499 228 Y HA 0.734 5.283 4.550 -0.000 0.000 0.347 228 Y C 0.498 176.344 175.900 -0.090 0.000 0.987 228 Y CA -0.912 57.096 58.100 -0.153 0.000 1.044 228 Y CB 1.830 40.231 38.460 -0.099 0.000 1.245 228 Y HN 0.754 nan 8.280 nan 0.000 0.461 229 A N 3.007 125.876 122.820 0.082 0.000 2.488 229 A HA 0.284 4.604 4.320 -0.000 0.000 0.249 229 A C 0.316 177.952 177.584 0.086 0.000 1.083 229 A CA -0.510 51.568 52.037 0.068 0.000 0.768 229 A CB 0.029 19.060 19.000 0.052 0.000 1.017 229 A HN 0.821 nan 8.150 nan 0.000 0.496 230 R N 3.402 123.941 120.500 0.065 0.000 2.291 230 R HA 0.247 4.587 4.340 -0.000 0.000 0.333 230 R C 0.371 176.706 176.300 0.058 0.000 1.082 230 R CA -0.289 55.846 56.100 0.058 0.000 0.948 230 R CB 0.212 30.541 30.300 0.048 0.000 1.009 230 R HN 0.557 nan 8.270 nan 0.000 0.460 231 V N 3.376 123.327 119.914 0.062 0.000 2.515 231 V HA -0.244 3.876 4.120 -0.000 0.000 0.250 231 V C 2.360 178.495 176.094 0.069 0.000 1.058 231 V CA 2.311 64.654 62.300 0.072 0.000 1.064 231 V CB -0.516 31.351 31.823 0.072 0.000 0.675 231 V HN 0.943 nan 8.190 nan 0.000 0.461 232 T N -0.850 113.736 114.554 0.053 0.000 2.803 232 T HA -0.149 4.201 4.350 -0.000 0.000 0.269 232 T C 1.778 176.511 174.700 0.055 0.000 1.052 232 T CA 1.429 63.558 62.100 0.048 0.000 1.136 232 T CB -0.426 68.463 68.868 0.035 0.000 0.864 232 T HN 0.480 nan 8.240 nan 0.000 0.467 233 A N 0.639 123.492 122.820 0.054 0.000 2.167 233 A HA 0.458 4.778 4.320 -0.000 0.000 0.214 233 A C 2.043 179.669 177.584 0.070 0.000 1.151 233 A CA 0.494 52.562 52.037 0.053 0.000 0.735 233 A CB -0.427 18.597 19.000 0.040 0.000 0.802 233 A HN 0.592 nan 8.150 nan 0.000 0.467 234 L N -1.986 119.295 121.223 0.096 0.000 2.920 234 L HA 0.165 4.505 4.340 -0.000 0.000 0.257 234 L C 1.844 178.850 176.870 0.227 0.000 1.150 234 L CA 0.007 54.939 54.840 0.154 0.000 0.959 234 L CB 0.478 42.610 42.059 0.123 0.000 1.321 234 L HN 0.140 nan 8.230 nan 0.000 0.555 235 V N 0.891 120.893 119.914 0.147 0.000 2.594 235 V HA -0.259 3.861 4.120 -0.000 0.000 0.253 235 V C 1.835 177.992 176.094 0.104 0.000 1.069 235 V CA 2.304 64.675 62.300 0.118 0.000 1.082 235 V CB -0.297 31.571 31.823 0.076 0.000 0.680 235 V HN 0.567 nan 8.190 nan 0.000 0.469 236 N N -1.071 117.700 118.700 0.118 0.000 2.084 236 N HA -0.253 4.487 4.740 -0.000 0.000 0.190 236 N C 1.594 177.172 175.510 0.113 0.000 1.030 236 N CA 1.764 54.871 53.050 0.096 0.000 0.849 236 N CB -0.386 38.152 38.487 0.086 0.000 1.012 236 N HN 0.740 nan 8.380 nan 0.000 0.423 237 W N 1.856 123.162 121.300 0.011 0.000 2.338 237 W HA -0.163 4.498 4.660 0.000 0.000 0.304 237 W C 1.781 178.306 176.519 0.011 0.000 1.212 237 W CA 0.983 58.334 57.345 0.011 0.000 1.264 237 W CB -0.434 29.033 29.460 0.012 0.000 1.142 237 W HN -0.225 nan 8.180 nan 0.000 0.512 238 V N 0.887 120.767 119.914 -0.056 0.000 2.295 238 V HA -0.351 3.769 4.120 -0.000 0.000 0.246 238 V C 2.465 178.392 176.094 -0.278 0.000 1.049 238 V CA 2.247 64.375 62.300 -0.287 0.000 1.024 238 V CB -1.185 30.628 31.823 -0.017 0.000 0.648 238 V HN 0.154 nan 8.190 nan 0.000 0.447 239 Q N -0.363 119.355 119.800 -0.136 0.000 2.084 239 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 239 Q C 2.347 178.260 176.000 -0.145 0.000 0.978 239 Q CA 1.589 57.328 55.803 -0.107 0.000 0.844 239 Q CB -0.549 28.163 28.738 -0.044 0.000 0.898 239 Q HN 0.581 nan 8.270 nan 0.000 0.426 240 Q N -0.648 119.052 119.800 -0.167 0.000 2.084 240 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 240 Q C 2.038 177.900 176.000 -0.230 0.000 0.978 240 Q CA 1.760 57.467 55.803 -0.159 0.000 0.844 240 Q CB -0.448 28.216 28.738 -0.123 0.000 0.898 240 Q HN 0.422 nan 8.270 nan 0.000 0.426 241 T N 1.470 115.777 114.554 -0.412 0.000 2.777 241 T HA -0.094 4.256 4.350 -0.000 0.000 0.266 241 T C 1.892 176.435 174.700 -0.261 0.000 1.040 241 T CA 0.689 62.542 62.100 -0.412 0.000 1.141 241 T CB -0.135 68.283 68.868 -0.750 0.000 0.868 241 T HN 0.034 nan 8.240 nan 0.000 0.444 242 L N 1.163 122.239 121.223 -0.245 0.000 2.093 242 L HA 0.103 4.443 4.340 -0.000 0.000 0.208 242 L C 2.743 179.548 176.870 -0.108 0.000 1.085 242 L CA 1.353 56.102 54.840 -0.151 0.000 0.755 242 L CB -1.177 40.810 42.059 -0.119 0.000 0.904 242 L HN 0.244 nan 8.230 nan 0.000 0.435 243 A N -0.997 121.759 122.820 -0.107 0.000 1.929 243 A HA 0.005 4.325 4.320 -0.000 0.000 0.216 243 A C 2.297 179.842 177.584 -0.065 0.000 1.176 243 A CA 1.369 53.362 52.037 -0.074 0.000 0.628 243 A CB -0.655 18.306 19.000 -0.065 0.000 0.816 243 A HN 0.342 nan 8.150 nan 0.000 0.444 244 A N -0.907 121.867 122.820 -0.077 0.000 2.238 244 A HA 0.197 4.517 4.320 -0.000 0.000 0.208 244 A C 0.783 178.337 177.584 -0.050 0.000 1.177 244 A CA 0.065 52.067 52.037 -0.057 0.000 0.804 244 A CB -0.147 18.817 19.000 -0.060 0.000 0.823 244 A HN 0.531 nan 8.150 nan 0.000 0.482 245 N N 0.000 118.664 118.700 -0.060 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 -0.049 0.000 0.885 245 N CB 0.000 38.451 38.487 -0.060 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667