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 3cu1_1_A DATA FIRST_RESID 150 DATA SEQUENCE NKRAPYWTNT EKMEKRLHAV PAANTVKFRc PAGGNPMPTM RWLKNGKEFK DATA SEQUENCE QEHRIGGYKV RNQHWSLIME SVVPSDKGNY TcVVENEYGS INHTYHLDVV 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 150 N HA 0.000 nan 4.740 nan 0.000 0.220 150 N C 0.000 175.492 175.510 -0.030 0.000 1.280 150 N CA 0.000 53.033 53.050 -0.028 0.000 0.885 150 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 151 K N 1.523 121.879 120.400 -0.073 0.000 2.511 151 K HA 0.098 4.416 4.320 -0.004 0.000 0.280 151 K C 0.009 176.505 176.600 -0.173 0.000 1.008 151 K CA 0.596 56.811 56.287 -0.120 0.000 1.050 151 K CB 0.717 33.008 32.500 -0.350 0.000 0.889 151 K HN 0.115 nan 8.250 nan 0.000 0.484 152 R N 1.610 122.123 120.500 0.022 0.000 2.515 152 R HA 0.278 4.615 4.340 -0.004 0.000 0.278 152 R C -1.125 175.284 176.300 0.183 0.000 1.107 152 R CA -0.444 55.682 56.100 0.044 0.000 0.945 152 R CB 1.426 31.750 30.300 0.041 0.000 1.219 152 R HN 0.743 nan 8.270 nan 0.000 0.434 153 A N 4.952 127.861 122.820 0.148 0.000 2.475 153 A HA 0.327 4.644 4.320 -0.004 0.000 0.239 153 A C -2.200 175.443 177.584 0.099 0.000 1.087 153 A CA -0.723 51.399 52.037 0.141 0.000 0.779 153 A CB -0.300 18.752 19.000 0.086 0.000 1.036 153 A HN 0.518 nan 8.150 nan 0.000 0.506 154 P HA 0.447 nan 4.420 nan 0.000 0.274 154 P C -1.191 175.980 177.300 -0.215 0.000 1.231 154 P CA 0.370 63.355 63.100 -0.192 0.000 0.790 154 P CB 0.331 31.848 31.700 -0.305 0.000 0.951 155 Y N -2.489 117.587 120.300 -0.373 0.000 2.571 155 Y HA 0.610 5.160 4.550 0.000 0.000 0.341 155 Y C -1.268 174.385 175.900 -0.411 0.000 1.076 155 Y CA -1.731 56.123 58.100 -0.411 0.000 1.029 155 Y CB 0.414 38.754 38.460 -0.200 0.000 1.308 155 Y HN 0.332 nan 8.280 nan 0.000 0.461 156 W N 1.493 122.771 121.300 -0.036 0.000 2.190 156 W HA 0.418 5.074 4.660 -0.006 0.000 0.330 156 W C 0.795 177.271 176.519 -0.072 0.000 1.299 156 W CA 0.183 57.443 57.345 -0.142 0.000 1.215 156 W CB 1.419 30.820 29.460 -0.098 0.000 1.147 156 W HN 0.781 nan 8.180 nan 0.000 0.563 157 T N -1.995 112.608 114.554 0.082 0.000 3.054 157 T HA 0.058 4.406 4.350 -0.004 0.000 0.255 157 T C 0.390 175.131 174.700 0.068 0.000 1.035 157 T CA -0.055 62.082 62.100 0.062 0.000 0.941 157 T CB -0.054 68.788 68.868 -0.044 0.000 1.026 157 T HN 0.345 nan 8.240 nan 0.000 0.533 158 N N 0.551 119.291 118.700 0.067 0.000 2.651 158 N HA 0.224 4.961 4.740 -0.004 0.000 0.277 158 N C 0.746 176.249 175.510 -0.011 0.000 1.787 158 N CA -0.122 52.948 53.050 0.033 0.000 0.818 158 N CB 0.346 38.848 38.487 0.026 0.000 1.316 158 N HN -0.009 nan 8.380 nan 0.000 0.503 159 T N 0.366 114.923 114.554 0.004 0.000 2.653 159 T HA -0.178 4.170 4.350 -0.004 0.000 0.268 159 T C 1.300 175.971 174.700 -0.047 0.000 1.035 159 T CA 1.564 63.628 62.100 -0.060 0.000 1.154 159 T CB 0.046 68.922 68.868 0.013 0.000 0.862 159 T HN 0.455 nan 8.240 nan 0.000 0.441 160 E N 0.442 120.640 120.200 -0.003 0.000 2.086 160 E HA -0.269 4.079 4.350 -0.004 0.000 0.205 160 E C 2.301 178.907 176.600 0.011 0.000 1.027 160 E CA 1.619 58.025 56.400 0.009 0.000 0.830 160 E CB -0.217 29.494 29.700 0.019 0.000 0.751 160 E HN 0.338 nan 8.360 nan 0.000 0.456 161 K N 0.628 121.036 120.400 0.013 0.000 2.097 161 K HA -0.089 4.229 4.320 -0.004 0.000 0.206 161 K C 2.055 178.702 176.600 0.079 0.000 1.049 161 K CA 1.243 57.559 56.287 0.048 0.000 0.933 161 K CB -0.010 32.527 32.500 0.062 0.000 0.717 161 K HN 0.074 nan 8.250 nan 0.000 0.442 162 M N 0.233 119.817 119.600 -0.026 0.000 2.557 162 M HA -0.080 4.398 4.480 -0.004 0.000 0.259 162 M C 1.229 177.546 176.300 0.027 0.000 1.086 162 M CA 1.172 56.410 55.300 -0.104 0.000 1.096 162 M CB -0.179 32.018 32.600 -0.672 0.000 1.424 162 M HN 0.156 nan 8.290 nan 0.000 0.488 163 E N 0.985 121.216 120.200 0.050 0.000 2.204 163 E HA -0.094 4.254 4.350 -0.004 0.000 0.195 163 E C 0.981 177.677 176.600 0.160 0.000 0.990 163 E CA 0.604 57.058 56.400 0.090 0.000 0.821 163 E CB -0.015 29.718 29.700 0.054 0.000 0.750 163 E HN 0.317 nan 8.360 nan 0.000 0.477 164 K N 1.694 122.216 120.400 0.203 0.000 2.228 164 K HA 0.035 4.353 4.320 -0.004 0.000 0.284 164 K C 0.416 177.272 176.600 0.428 0.000 1.088 164 K CA -0.121 56.288 56.287 0.202 0.000 0.941 164 K CB 0.317 32.870 32.500 0.087 0.000 1.158 164 K HN -0.064 nan 8.250 nan 0.000 0.438 165 R N 2.135 122.855 120.500 0.367 0.000 2.156 165 R HA 0.043 4.381 4.340 -0.004 0.000 0.207 165 R C 0.557 177.203 176.300 0.578 0.000 1.040 165 R CA 0.080 56.469 56.100 0.481 0.000 1.013 165 R CB -0.456 30.012 30.300 0.279 0.000 0.931 165 R HN 0.382 nan 8.270 nan 0.000 0.465 166 L N 2.328 123.774 121.223 0.372 0.000 2.257 166 L HA 0.269 4.607 4.340 -0.004 0.000 0.290 166 L C -0.717 176.336 176.870 0.306 0.000 1.044 166 L CA -0.212 54.824 54.840 0.327 0.000 0.810 166 L CB 0.657 42.804 42.059 0.147 0.000 1.193 166 L HN 0.081 nan 8.230 nan 0.000 0.425 167 H N 5.385 124.597 119.070 0.237 0.000 2.638 167 H HA 0.571 5.124 4.556 -0.004 0.000 0.303 167 H C -0.693 174.709 175.328 0.123 0.000 1.034 167 H CA -0.631 55.520 56.048 0.171 0.000 1.225 167 H CB 1.482 31.377 29.762 0.221 0.000 1.394 167 H HN 0.801 nan 8.280 nan 0.000 0.477 168 A N 4.573 127.474 122.820 0.135 0.000 2.258 168 A HA 0.502 4.819 4.320 -0.004 0.000 0.316 168 A C -0.346 177.270 177.584 0.054 0.000 1.279 168 A CA -0.514 51.579 52.037 0.093 0.000 0.876 168 A CB 0.562 19.598 19.000 0.060 0.000 1.170 168 A HN 0.433 nan 8.150 nan 0.000 0.520 169 V N 4.727 124.671 119.914 0.049 0.000 2.735 169 V HA 0.457 4.574 4.120 -0.004 0.000 0.310 169 V C -2.482 173.619 176.094 0.011 0.000 1.061 169 V CA -1.805 60.504 62.300 0.016 0.000 0.913 169 V CB 2.316 34.139 31.823 -0.001 0.000 1.005 169 V HN 0.768 nan 8.190 nan 0.000 0.428 170 P HA 0.377 nan 4.420 nan 0.000 0.279 170 P C -0.623 176.676 177.300 -0.001 0.000 1.239 170 P CA -0.096 63.005 63.100 0.002 0.000 0.789 170 P CB 0.793 32.490 31.700 -0.004 0.000 0.933 171 A N 2.665 125.488 122.820 0.005 0.000 2.366 171 A HA 0.475 4.792 4.320 -0.004 0.000 0.249 171 A C 1.012 178.595 177.584 -0.002 0.000 1.084 171 A CA 0.077 52.115 52.037 0.003 0.000 0.794 171 A CB -0.221 18.786 19.000 0.012 0.000 1.034 171 A HN 0.531 nan 8.150 nan 0.000 0.491 172 A N 1.943 124.759 122.820 -0.006 0.000 2.476 172 A HA 0.241 4.559 4.320 -0.004 0.000 0.263 172 A C 0.605 178.178 177.584 -0.019 0.000 1.342 172 A CA -0.437 51.596 52.037 -0.007 0.000 0.926 172 A CB -0.878 18.118 19.000 -0.006 0.000 1.019 172 A HN 0.757 nan 8.150 nan 0.000 0.515 173 N N 0.348 119.034 118.700 -0.024 0.000 2.235 173 N HA 0.119 4.857 4.740 -0.004 0.000 0.231 173 N C 0.343 175.818 175.510 -0.058 0.000 1.330 173 N CA 0.671 53.698 53.050 -0.038 0.000 0.898 173 N CB 0.146 38.609 38.487 -0.040 0.000 1.151 173 N HN 0.277 nan 8.380 nan 0.000 0.472 174 T N -1.187 113.320 114.554 -0.078 0.000 2.888 174 T HA 0.616 4.963 4.350 -0.004 0.000 0.284 174 T C -1.013 173.585 174.700 -0.169 0.000 1.017 174 T CA -0.649 61.385 62.100 -0.111 0.000 1.022 174 T CB 0.752 69.563 68.868 -0.095 0.000 1.013 174 T HN 0.122 nan 8.240 nan 0.000 0.465 175 V N 3.877 123.632 119.914 -0.264 0.000 2.925 175 V HA 0.759 4.876 4.120 -0.004 0.000 0.311 175 V C -1.609 174.148 176.094 -0.562 0.000 1.104 175 V CA -0.749 61.296 62.300 -0.425 0.000 0.954 175 V CB 2.207 33.681 31.823 -0.581 0.000 1.022 175 V HN 1.006 nan 8.190 nan 0.000 0.427 176 K N 5.549 125.578 120.400 -0.619 0.000 2.471 176 K HA 0.600 4.918 4.320 -0.004 0.000 0.252 176 K C -1.727 174.447 176.600 -0.709 0.000 0.938 176 K CA -0.211 55.746 56.287 -0.551 0.000 0.796 176 K CB 2.301 34.644 32.500 -0.262 0.000 1.161 176 K HN 0.538 nan 8.250 nan 0.000 0.425 177 F N 1.509 121.194 119.950 -0.441 0.000 2.492 177 F HA 0.556 5.081 4.527 -0.004 0.000 0.327 177 F C 0.474 176.208 175.800 -0.110 0.000 1.079 177 F CA -1.032 56.648 58.000 -0.534 0.000 0.967 177 F CB 1.779 40.376 39.000 -0.672 0.000 1.169 177 F HN 0.159 nan 8.300 nan 0.000 0.472 178 R N 0.916 121.559 120.500 0.239 0.000 2.807 178 R HA 0.682 5.020 4.340 -0.004 0.000 0.276 178 R C -1.685 174.869 176.300 0.424 0.000 0.979 178 R CA -0.799 55.527 56.100 0.378 0.000 0.928 178 R CB 1.998 32.440 30.300 0.238 0.000 1.191 178 R HN 0.672 nan 8.270 nan 0.000 0.471 179 c N 2.281 121.120 118.600 0.397 0.000 3.421 179 c HA 0.236 4.804 4.570 -0.004 0.000 0.194 179 c C -2.529 171.654 174.090 0.155 0.000 1.418 179 c CA -1.457 54.974 56.329 0.170 0.000 1.226 179 c CB 0.296 42.912 42.510 0.176 0.000 1.875 179 c HN 0.548 nan 8.230 nan 0.000 0.561 180 P HA 0.292 nan 4.420 nan 0.000 0.262 180 P C -0.070 176.915 177.300 -0.524 0.000 1.182 180 P CA 1.196 64.073 63.100 -0.372 0.000 0.761 180 P CB 0.675 32.301 31.700 -0.124 0.000 0.795 181 A N 2.633 124.676 122.820 -1.294 0.000 2.530 181 A HA 0.915 5.233 4.320 -0.004 0.000 0.288 181 A C -0.323 176.653 177.584 -1.012 0.000 1.172 181 A CA -0.224 51.211 52.037 -1.003 0.000 0.733 181 A CB 1.759 20.144 19.000 -1.024 0.000 1.320 181 A HN 0.571 nan 8.150 nan 0.000 0.419 182 G N -2.017 106.179 108.800 -1.006 0.000 2.766 182 G HA2 0.903 4.861 3.960 -0.004 0.000 0.288 182 G HA3 0.903 4.861 3.960 -0.004 0.000 0.288 182 G C -0.259 174.206 174.900 -0.725 0.000 1.408 182 G CA -0.273 44.315 45.100 -0.853 0.000 0.852 182 G HN 2.287 nan 8.290 nan 0.000 0.487 183 G N -0.759 107.916 108.800 -0.209 0.000 2.337 183 G HA2 0.392 4.349 3.960 -0.004 0.000 0.310 183 G HA3 0.392 4.349 3.960 -0.004 0.000 0.310 183 G C -2.105 172.859 174.900 0.106 0.000 1.534 183 G CA -0.654 44.470 45.100 0.040 0.000 0.982 183 G HN 0.995 nan 8.290 nan 0.000 0.672 184 N N 1.246 120.036 118.700 0.150 0.000 2.519 184 N HA 0.575 5.313 4.740 -0.004 0.000 0.286 184 N C -2.690 172.937 175.510 0.195 0.000 1.079 184 N CA -1.477 51.657 53.050 0.141 0.000 0.878 184 N CB 3.066 41.631 38.487 0.129 0.000 1.375 184 N HN 0.356 nan 8.380 nan 0.000 0.514 185 P HA 0.022 nan 4.420 nan 0.000 0.269 185 P C 0.347 177.687 177.300 0.068 0.000 1.209 185 P CA -0.433 62.711 63.100 0.074 0.000 0.776 185 P CB 0.558 32.277 31.700 0.031 0.000 0.876 186 M N 4.216 123.860 119.600 0.073 0.000 2.336 186 M HA 0.037 4.515 4.480 -0.004 0.000 0.371 186 M C -1.891 174.475 176.300 0.110 0.000 1.542 186 M CA -1.588 53.776 55.300 0.107 0.000 0.959 186 M CB -1.158 31.500 32.600 0.097 0.000 2.033 186 M HN 0.291 nan 8.290 nan 0.000 0.472 187 P HA 0.263 nan 4.420 nan 0.000 0.277 187 P C -0.501 176.898 177.300 0.164 0.000 1.271 187 P CA -0.372 62.800 63.100 0.119 0.000 0.795 187 P CB 0.478 32.216 31.700 0.064 0.000 1.101 188 T N 0.181 114.788 114.554 0.089 0.000 2.912 188 T HA 0.652 5.000 4.350 -0.004 0.000 0.280 188 T C 0.268 175.030 174.700 0.103 0.000 0.989 188 T CA -0.352 61.779 62.100 0.052 0.000 0.995 188 T CB 0.372 69.255 68.868 0.025 0.000 1.077 188 T HN 0.555 nan 8.240 nan 0.000 0.531 189 M N 0.986 120.632 119.600 0.077 0.000 2.520 189 M HA 0.778 5.256 4.480 -0.004 0.000 0.283 189 M C -1.638 174.704 176.300 0.071 0.000 1.237 189 M CA -0.976 54.376 55.300 0.087 0.000 0.885 189 M CB 2.650 35.359 32.600 0.181 0.000 1.727 189 M HN 0.688 nan 8.290 nan 0.000 0.468 190 R N 0.784 121.278 120.500 -0.009 0.000 2.710 190 R HA 0.734 5.072 4.340 -0.004 0.000 0.270 190 R C -2.445 173.831 176.300 -0.040 0.000 1.021 190 R CA -0.789 55.374 56.100 0.104 0.000 0.889 190 R CB 1.237 31.608 30.300 0.119 0.000 1.243 190 R HN 0.803 nan 8.270 nan 0.000 0.464 191 W N 1.506 122.930 121.300 0.207 0.000 2.666 191 W HA 0.600 5.258 4.660 -0.004 0.000 0.334 191 W C -0.600 176.026 176.519 0.179 0.000 1.051 191 W CA -0.705 56.758 57.345 0.198 0.000 1.224 191 W CB 1.647 31.258 29.460 0.251 0.000 1.405 191 W HN 0.249 nan 8.180 nan 0.000 0.513 192 L N 2.734 124.111 121.223 0.257 0.000 2.334 192 L HA 0.568 4.905 4.340 -0.004 0.000 0.273 192 L C -0.054 176.748 176.870 -0.113 0.000 1.013 192 L CA -1.289 53.617 54.840 0.110 0.000 0.816 192 L CB 1.765 43.836 42.059 0.020 0.000 1.278 192 L HN 0.301 nan 8.230 nan 0.000 0.431 193 K N 2.864 123.118 120.400 -0.244 0.000 2.307 193 K HA 0.253 4.571 4.320 -0.004 0.000 0.263 193 K C -0.457 175.916 176.600 -0.379 0.000 0.973 193 K CA -0.491 55.401 56.287 -0.658 0.000 0.846 193 K CB 0.772 32.746 32.500 -0.877 0.000 1.100 193 K HN 0.643 nan 8.250 nan 0.000 0.438 194 N N 3.105 121.564 118.700 -0.401 0.000 2.714 194 N HA -0.215 4.523 4.740 -0.004 0.000 0.252 194 N C 0.519 175.939 175.510 -0.150 0.000 1.014 194 N CA 1.464 54.375 53.050 -0.231 0.000 0.735 194 N CB -1.327 37.046 38.487 -0.191 0.000 0.924 194 N HN 1.104 nan 8.380 nan 0.000 0.540 195 G N -1.578 107.138 108.800 -0.140 0.000 2.184 195 G HA2 -0.364 3.593 3.960 -0.004 0.000 0.264 195 G HA3 -0.364 3.593 3.960 -0.004 0.000 0.264 195 G C 0.057 174.935 174.900 -0.037 0.000 0.975 195 G CA 1.192 46.243 45.100 -0.081 0.000 0.642 195 G HN 0.636 nan 8.290 nan 0.000 0.536 196 K N -0.076 120.311 120.400 -0.022 0.000 2.433 196 K HA 0.534 4.851 4.320 -0.004 0.000 0.252 196 K C -0.225 176.450 176.600 0.125 0.000 1.015 196 K CA -1.099 55.211 56.287 0.038 0.000 0.860 196 K CB 1.695 34.210 32.500 0.024 0.000 1.359 196 K HN 0.180 nan 8.250 nan 0.000 0.452 197 E N 1.021 121.326 120.200 0.175 0.000 2.608 197 E HA -0.110 4.238 4.350 -0.004 0.000 0.259 197 E C -1.056 175.828 176.600 0.474 0.000 0.951 197 E CA 0.527 57.094 56.400 0.278 0.000 0.945 197 E CB 0.193 30.033 29.700 0.234 0.000 0.916 197 E HN 0.230 nan 8.360 nan 0.000 0.477 198 F N 4.580 124.693 119.950 0.271 0.000 2.293 198 F HA 0.274 4.799 4.527 -0.004 0.000 0.370 198 F C -0.567 175.437 175.800 0.341 0.000 1.090 198 F CA -0.928 57.292 58.000 0.365 0.000 1.133 198 F CB 0.081 39.241 39.000 0.266 0.000 1.360 198 F HN 0.132 nan 8.300 nan 0.000 0.489 199 K N 3.122 123.489 120.400 -0.054 0.000 2.106 199 K HA 0.312 4.630 4.320 -0.004 0.000 0.246 199 K C 1.179 177.506 176.600 -0.455 0.000 0.987 199 K CA -0.675 55.438 56.287 -0.289 0.000 0.904 199 K CB 0.573 32.830 32.500 -0.406 0.000 1.071 199 K HN 0.392 nan 8.250 nan 0.000 0.453 200 Q N 1.419 120.953 119.800 -0.443 0.000 2.173 200 Q HA -0.235 4.103 4.340 -0.004 0.000 0.208 200 Q C 1.240 177.043 176.000 -0.328 0.000 0.989 200 Q CA 1.732 57.224 55.803 -0.520 0.000 0.872 200 Q CB 0.009 28.494 28.738 -0.422 0.000 0.909 200 Q HN 0.787 nan 8.270 nan 0.000 0.420 201 E N -0.394 119.624 120.200 -0.304 0.000 2.511 201 E HA -0.151 4.197 4.350 -0.004 0.000 0.196 201 E C 0.423 176.977 176.600 -0.077 0.000 1.066 201 E CA 0.486 56.775 56.400 -0.186 0.000 0.871 201 E CB -0.298 29.317 29.700 -0.142 0.000 0.863 201 E HN 0.596 nan 8.360 nan 0.000 0.520 202 H N 1.214 120.280 119.070 -0.005 0.000 2.547 202 H HA 0.152 4.705 4.556 -0.004 0.000 0.266 202 H C 0.311 175.737 175.328 0.164 0.000 0.988 202 H CA 0.136 56.246 56.048 0.103 0.000 1.147 202 H CB 0.155 30.046 29.762 0.216 0.000 1.365 202 H HN 0.164 nan 8.280 nan 0.000 0.589 203 R N -0.277 120.337 120.500 0.190 0.000 2.561 203 R HA 0.244 4.581 4.340 -0.004 0.000 0.266 203 R C -1.651 174.705 176.300 0.093 0.000 1.091 203 R CA -1.087 55.123 56.100 0.183 0.000 0.927 203 R CB 0.793 31.255 30.300 0.270 0.000 1.240 203 R HN -0.164 nan 8.270 nan 0.000 0.449 204 I N 2.785 123.401 120.570 0.077 0.000 2.826 204 I HA 0.091 4.259 4.170 -0.004 0.000 0.295 204 I C 1.620 177.754 176.117 0.027 0.000 1.213 204 I CA 2.151 63.475 61.300 0.040 0.000 1.436 204 I CB 0.736 38.758 38.000 0.038 0.000 1.348 204 I HN 1.026 nan 8.210 nan 0.000 0.570 205 G N 3.617 112.414 108.800 -0.005 0.000 2.205 205 G HA2 -0.086 3.871 3.960 -0.004 0.000 0.261 205 G HA3 -0.086 3.871 3.960 -0.004 0.000 0.261 205 G C 0.969 175.840 174.900 -0.048 0.000 0.980 205 G CA 0.320 45.407 45.100 -0.021 0.000 0.632 205 G HN 1.640 nan 8.290 nan 0.000 0.533 206 G N -0.592 108.174 108.800 -0.056 0.000 2.574 206 G HA2 0.275 4.232 3.960 -0.004 0.000 0.282 206 G HA3 0.275 4.232 3.960 -0.004 0.000 0.282 206 G C 0.091 174.959 174.900 -0.054 0.000 1.257 206 G CA 1.470 46.468 45.100 -0.170 0.000 0.956 206 G HN 2.438 nan 8.290 nan 0.000 0.560 207 Y N -2.790 117.445 120.300 -0.108 0.000 2.741 207 Y HA 0.792 5.339 4.550 -0.004 0.000 0.339 207 Y C -0.646 175.203 175.900 -0.085 0.000 1.226 207 Y CA -0.674 57.376 58.100 -0.084 0.000 1.072 207 Y CB 1.064 39.492 38.460 -0.053 0.000 1.331 207 Y HN 0.758 nan 8.280 nan 0.000 0.453 208 K N 1.677 122.212 120.400 0.224 0.000 2.221 208 K HA 0.768 5.085 4.320 -0.004 0.000 0.258 208 K C -2.059 174.650 176.600 0.182 0.000 0.944 208 K CA -0.795 55.564 56.287 0.120 0.000 0.823 208 K CB 2.008 34.529 32.500 0.035 0.000 1.113 208 K HN 0.687 nan 8.250 nan 0.000 0.431 209 V N 4.904 124.916 119.914 0.164 0.000 2.513 209 V HA 0.464 4.582 4.120 -0.004 0.000 0.299 209 V C -0.554 175.606 176.094 0.109 0.000 1.035 209 V CA -0.787 61.610 62.300 0.162 0.000 0.889 209 V CB 1.683 33.661 31.823 0.258 0.000 0.988 209 V HN 0.763 nan 8.190 nan 0.000 0.440 210 R N 3.648 124.217 120.500 0.114 0.000 2.363 210 R HA 0.341 4.679 4.340 -0.004 0.000 0.297 210 R C 0.466 176.773 176.300 0.013 0.000 1.208 210 R CA -0.319 55.831 56.100 0.084 0.000 1.121 210 R CB 0.690 31.090 30.300 0.166 0.000 1.124 210 R HN 0.763 nan 8.270 nan 0.000 0.561 211 N N 1.278 119.923 118.700 -0.092 0.000 2.104 211 N HA -0.268 4.469 4.740 -0.004 0.000 0.190 211 N C 1.557 176.758 175.510 -0.515 0.000 1.024 211 N CA 0.979 53.852 53.050 -0.295 0.000 0.853 211 N CB 0.116 38.453 38.487 -0.251 0.000 1.008 211 N HN 0.510 nan 8.380 nan 0.000 0.424 212 Q N 0.037 119.602 119.800 -0.392 0.000 2.248 212 Q HA -0.190 4.148 4.340 -0.004 0.000 0.208 212 Q C 0.448 176.030 176.000 -0.698 0.000 0.984 212 Q CA 1.522 57.017 55.803 -0.515 0.000 0.875 212 Q CB 0.055 28.506 28.738 -0.478 0.000 0.910 212 Q HN 0.676 nan 8.270 nan 0.000 0.433 213 H N -3.785 115.266 119.070 -0.031 0.000 2.923 213 H HA 0.109 4.662 4.556 -0.004 0.000 0.268 213 H C -1.071 174.475 175.328 0.363 0.000 1.148 213 H CA -0.115 56.040 56.048 0.179 0.000 1.146 213 H CB 0.405 30.249 29.762 0.136 0.000 1.607 213 H HN 0.219 nan 8.280 nan 0.000 0.566 214 W N 1.929 123.347 121.300 0.197 0.000 5.121 214 W HA -0.251 4.408 4.660 -0.001 0.000 0.372 214 W C -0.079 176.660 176.519 0.367 0.000 1.394 214 W CA 0.657 58.154 57.345 0.254 0.000 0.885 214 W CB -2.274 27.314 29.460 0.214 0.000 2.520 214 W HN 0.265 nan 8.180 nan 0.000 1.455 215 S N -0.740 115.224 115.700 0.439 0.000 2.671 215 S HA 0.892 5.359 4.470 -0.004 0.000 0.299 215 S C -0.991 173.716 174.600 0.178 0.000 1.116 215 S CA -1.270 57.148 58.200 0.363 0.000 0.912 215 S CB 2.706 66.033 63.200 0.212 0.000 1.130 215 S HN 0.528 nan 8.310 nan 0.000 0.501 216 L N 1.043 122.161 121.223 -0.174 0.000 2.356 216 L HA 0.757 5.095 4.340 -0.004 0.000 0.277 216 L C -1.693 174.945 176.870 -0.386 0.000 0.996 216 L CA -0.694 53.822 54.840 -0.540 0.000 0.822 216 L CB 1.042 42.159 42.059 -1.571 0.000 1.256 216 L HN 0.838 nan 8.230 nan 0.000 0.413 217 I N 5.684 126.120 120.570 -0.223 0.000 2.466 217 I HA 0.467 4.635 4.170 -0.004 0.000 0.289 217 I C -0.707 175.337 176.117 -0.121 0.000 1.026 217 I CA -0.447 60.732 61.300 -0.202 0.000 1.078 217 I CB 2.012 39.943 38.000 -0.114 0.000 1.249 217 I HN 0.570 nan 8.210 nan 0.000 0.429 218 M N 5.547 125.034 119.600 -0.188 0.000 2.085 218 M HA 0.390 4.868 4.480 -0.004 0.000 0.309 218 M C -0.546 175.702 176.300 -0.086 0.000 0.947 218 M CA -0.441 54.811 55.300 -0.081 0.000 0.918 218 M CB 1.774 34.308 32.600 -0.111 0.000 1.504 218 M HN 0.499 nan 8.290 nan 0.000 0.420 219 E N 1.038 121.216 120.200 -0.037 0.000 2.349 219 E HA 0.296 4.644 4.350 -0.004 0.000 0.262 219 E C -0.045 176.541 176.600 -0.023 0.000 1.088 219 E CA -0.263 56.112 56.400 -0.041 0.000 0.899 219 E CB 1.004 30.686 29.700 -0.029 0.000 1.044 219 E HN 0.723 nan 8.360 nan 0.000 0.420 220 S N 0.191 115.875 115.700 -0.026 0.000 3.484 220 S HA -0.149 4.319 4.470 -0.004 0.000 0.384 220 S C -0.137 174.462 174.600 -0.002 0.000 0.932 220 S CA -0.119 58.074 58.200 -0.012 0.000 1.293 220 S CB -1.059 62.140 63.200 -0.002 0.000 0.919 220 S HN 0.412 nan 8.310 nan 0.000 0.540 221 V N 2.891 122.796 119.914 -0.015 0.000 2.529 221 V HA 0.344 4.461 4.120 -0.004 0.000 0.292 221 V C 0.707 176.812 176.094 0.018 0.000 1.028 221 V CA 0.660 62.959 62.300 -0.003 0.000 1.074 221 V CB 0.980 32.783 31.823 -0.033 0.000 0.958 221 V HN 0.580 nan 8.190 nan 0.000 0.481 222 V N 4.765 124.704 119.914 0.041 0.000 3.177 222 V HA 0.613 4.731 4.120 -0.004 0.000 0.319 222 V C -2.019 174.110 176.094 0.059 0.000 1.125 222 V CA -1.785 60.542 62.300 0.045 0.000 1.029 222 V CB 1.185 33.037 31.823 0.049 0.000 1.119 222 V HN 0.596 nan 8.190 nan 0.000 0.452 223 P HA -0.048 nan 4.420 nan 0.000 0.218 223 P C 1.761 179.105 177.300 0.073 0.000 1.149 223 P CA 1.780 64.915 63.100 0.059 0.000 0.817 223 P CB 0.038 31.765 31.700 0.046 0.000 0.785 224 S N -0.246 115.499 115.700 0.075 0.000 2.462 224 S HA -0.175 4.292 4.470 -0.004 0.000 0.243 224 S C 1.304 175.976 174.600 0.120 0.000 1.003 224 S CA 1.337 59.590 58.200 0.088 0.000 0.970 224 S CB -0.981 62.279 63.200 0.100 0.000 0.762 224 S HN 0.311 nan 8.310 nan 0.000 0.510 225 D N 0.822 121.306 120.400 0.140 0.000 2.347 225 D HA 0.065 4.702 4.640 -0.004 0.000 0.215 225 D C 0.596 177.036 176.300 0.234 0.000 0.976 225 D CA 0.452 54.579 54.000 0.211 0.000 0.884 225 D CB -0.067 40.837 40.800 0.174 0.000 0.915 225 D HN 0.251 nan 8.370 nan 0.000 0.526 226 K N 0.517 121.010 120.400 0.154 0.000 2.550 226 K HA 0.261 4.579 4.320 -0.004 0.000 0.280 226 K C 0.634 177.308 176.600 0.123 0.000 0.987 226 K CA 0.689 57.064 56.287 0.146 0.000 1.048 226 K CB 0.423 32.978 32.500 0.091 0.000 0.879 226 K HN 0.179 nan 8.250 nan 0.000 0.491 227 G N 1.805 110.686 108.800 0.135 0.000 2.345 227 G HA2 0.039 3.996 3.960 -0.004 0.000 0.285 227 G HA3 0.039 3.996 3.960 -0.004 0.000 0.285 227 G C -1.719 173.140 174.900 -0.068 0.000 1.297 227 G CA -1.005 44.078 45.100 -0.029 0.000 0.875 227 G HN 0.486 nan 8.290 nan 0.000 0.506 228 N N -0.151 118.363 118.700 -0.311 0.000 2.372 228 N HA 0.606 5.344 4.740 -0.004 0.000 0.291 228 N C -1.681 173.493 175.510 -0.560 0.000 1.024 228 N CA -0.189 52.665 53.050 -0.326 0.000 0.873 228 N CB 1.621 39.927 38.487 -0.301 0.000 1.206 228 N HN 0.405 nan 8.380 nan 0.000 0.486 229 Y N 0.161 120.275 120.300 -0.311 0.000 2.341 229 Y HA 0.328 4.876 4.550 -0.004 0.000 0.338 229 Y C 0.419 176.265 175.900 -0.091 0.000 0.965 229 Y CA -0.508 57.454 58.100 -0.230 0.000 1.108 229 Y CB 1.854 40.062 38.460 -0.419 0.000 1.180 229 Y HN 0.229 nan 8.280 nan 0.000 0.458 230 T N 3.501 118.095 114.554 0.067 0.000 2.779 230 T HA 0.368 4.716 4.350 -0.004 0.000 0.280 230 T C -0.590 173.987 174.700 -0.205 0.000 0.987 230 T CA -0.657 61.407 62.100 -0.059 0.000 0.966 230 T CB -0.038 68.760 68.868 -0.115 0.000 0.933 230 T HN 0.774 nan 8.240 nan 0.000 0.442 231 c N 2.765 121.082 118.600 -0.471 0.000 2.307 231 c HA 0.829 5.397 4.570 -0.004 0.000 0.340 231 c C 0.133 174.023 174.090 -0.334 0.000 1.275 231 c CA -0.944 54.815 56.329 -0.951 0.000 1.811 231 c CB -0.825 40.928 42.510 -1.263 0.000 2.372 231 c HN 0.597 nan 8.230 nan 0.000 0.531 232 V N 5.005 124.753 119.914 -0.276 0.000 2.357 232 V HA 0.472 4.590 4.120 -0.004 0.000 0.284 232 V C -0.032 176.032 176.094 -0.051 0.000 1.018 232 V CA -0.181 62.064 62.300 -0.091 0.000 0.841 232 V CB 1.396 33.179 31.823 -0.068 0.000 0.991 232 V HN 0.856 nan 8.190 nan 0.000 0.437 233 V N 6.096 126.000 119.914 -0.016 0.000 2.384 233 V HA 0.618 4.736 4.120 -0.004 0.000 0.287 233 V C -0.134 175.918 176.094 -0.070 0.000 1.020 233 V CA -0.401 61.888 62.300 -0.018 0.000 0.850 233 V CB 1.646 33.419 31.823 -0.085 0.000 0.987 233 V HN 0.988 nan 8.190 nan 0.000 0.436 234 E N 4.555 124.741 120.200 -0.022 0.000 2.408 234 E HA 0.572 4.920 4.350 -0.004 0.000 0.275 234 E C -1.558 175.025 176.600 -0.029 0.000 0.935 234 E CA -0.813 55.563 56.400 -0.039 0.000 0.775 234 E CB 3.067 32.745 29.700 -0.037 0.000 1.277 234 E HN 0.634 nan 8.360 nan 0.000 0.455 235 N N -0.365 118.305 118.700 -0.051 0.000 3.229 235 N HA 0.096 4.834 4.740 -0.004 0.000 0.315 235 N C 0.406 175.826 175.510 -0.151 0.000 1.520 235 N CA -0.499 52.504 53.050 -0.079 0.000 0.769 235 N CB 0.334 38.791 38.487 -0.050 0.000 1.766 235 N HN 0.515 nan 8.380 nan 0.000 0.618 236 E N -0.823 119.194 120.200 -0.304 0.000 2.502 236 E HA -0.062 4.285 4.350 -0.004 0.000 0.194 236 E C -0.075 176.257 176.600 -0.447 0.000 1.062 236 E CA 0.687 56.865 56.400 -0.370 0.000 0.867 236 E CB -0.472 29.023 29.700 -0.342 0.000 0.888 236 E HN 0.665 nan 8.360 nan 0.000 0.510 237 Y N 0.747 121.041 120.300 -0.011 0.000 2.509 237 Y HA 0.436 4.984 4.550 -0.003 0.000 0.270 237 Y C 1.456 177.343 175.900 -0.021 0.000 1.103 237 Y CA 0.336 58.428 58.100 -0.013 0.000 1.278 237 Y CB 0.868 39.322 38.460 -0.009 0.000 1.087 237 Y HN 0.207 nan 8.280 nan 0.000 0.542 238 G N -0.828 108.006 108.800 0.058 0.000 2.315 238 G HA2 0.428 4.385 3.960 -0.004 0.000 0.294 238 G HA3 0.428 4.385 3.960 -0.004 0.000 0.294 238 G C -1.473 173.406 174.900 -0.035 0.000 1.300 238 G CA -0.474 44.633 45.100 0.011 0.000 0.843 238 G HN 0.145 nan 8.290 nan 0.000 0.527 239 S N -1.118 114.551 115.700 -0.052 0.000 2.569 239 S HA 0.825 5.293 4.470 -0.004 0.000 0.280 239 S C -0.361 174.171 174.600 -0.114 0.000 1.111 239 S CA -0.669 57.480 58.200 -0.085 0.000 0.887 239 S CB 1.777 64.946 63.200 -0.052 0.000 1.095 239 S HN 1.565 nan 8.310 nan 0.000 0.476 240 I N -0.221 120.232 120.570 -0.196 0.000 2.797 240 I HA 0.806 4.973 4.170 -0.004 0.000 0.307 240 I C -1.123 175.035 176.117 0.069 0.000 1.033 240 I CA -1.130 60.060 61.300 -0.183 0.000 1.071 240 I CB 1.940 39.530 38.000 -0.682 0.000 1.255 240 I HN 0.898 nan 8.210 nan 0.000 0.445 241 N N 0.836 119.703 118.700 0.277 0.000 2.416 241 N HA 0.660 5.398 4.740 -0.004 0.000 0.276 241 N C -1.299 174.381 175.510 0.285 0.000 1.261 241 N CA -0.868 52.344 53.050 0.270 0.000 0.790 241 N CB 1.673 40.203 38.487 0.071 0.000 1.554 241 N HN 0.868 nan 8.380 nan 0.000 0.481 242 H N -1.464 117.555 119.070 -0.085 0.000 3.046 242 H HA 0.611 5.165 4.556 -0.004 0.000 0.363 242 H C -1.692 173.388 175.328 -0.413 0.000 1.203 242 H CA -0.390 55.454 56.048 -0.340 0.000 1.169 242 H CB 2.157 31.527 29.762 -0.653 0.000 1.851 242 H HN 0.675 nan 8.280 nan 0.000 0.546 243 T N 3.919 117.900 114.554 -0.955 0.000 2.848 243 T HA 0.348 4.696 4.350 -0.004 0.000 0.285 243 T C -1.267 172.910 174.700 -0.872 0.000 0.995 243 T CA -0.524 61.156 62.100 -0.700 0.000 0.970 243 T CB 0.410 68.941 68.868 -0.563 0.000 0.976 243 T HN 0.328 nan 8.240 nan 0.000 0.441 244 Y N 1.445 121.493 120.300 -0.420 0.000 2.420 244 Y HA 0.404 4.951 4.550 -0.004 0.000 0.334 244 Y C 0.980 176.634 175.900 -0.410 0.000 1.094 244 Y CA -1.017 56.857 58.100 -0.377 0.000 1.126 244 Y CB 1.164 39.284 38.460 -0.567 0.000 1.217 244 Y HN 0.577 nan 8.280 nan 0.000 0.462 245 H N 3.647 122.807 119.070 0.150 0.000 2.519 245 H HA 0.287 4.840 4.556 -0.004 0.000 0.316 245 H C -0.792 174.680 175.328 0.241 0.000 1.065 245 H CA -0.542 55.589 56.048 0.138 0.000 1.264 245 H CB 1.762 31.573 29.762 0.082 0.000 1.413 245 H HN 0.416 nan 8.280 nan 0.000 0.465 246 L N 3.566 125.000 121.223 0.351 0.000 2.295 246 L HA 0.235 4.572 4.340 -0.004 0.000 0.285 246 L C -0.587 176.432 176.870 0.250 0.000 1.035 246 L CA -0.447 54.605 54.840 0.352 0.000 0.806 246 L CB 1.414 43.707 42.059 0.391 0.000 1.214 246 L HN 0.628 nan 8.230 nan 0.000 0.426 247 D N 3.881 124.400 120.400 0.199 0.000 2.593 247 D HA 0.306 4.944 4.640 -0.004 0.000 0.251 247 D C -1.120 175.240 176.300 0.099 0.000 1.140 247 D CA -0.246 53.837 54.000 0.137 0.000 0.855 247 D CB 2.210 43.084 40.800 0.124 0.000 1.267 247 D HN 0.154 nan 8.370 nan 0.000 0.532 248 V N 4.275 124.237 119.914 0.080 0.000 2.364 248 V HA 0.319 4.436 4.120 -0.004 0.000 0.272 248 V C 0.846 176.965 176.094 0.042 0.000 1.036 248 V CA -0.727 61.606 62.300 0.055 0.000 0.880 248 V CB 1.150 33.005 31.823 0.053 0.000 0.991 248 V HN 0.413 nan 8.190 nan 0.000 0.460 249 V N 0.000 119.934 119.914 0.033 0.000 2.409 249 V HA 0.000 4.118 4.120 -0.004 0.000 0.244 249 V CA 0.000 62.315 62.300 0.025 0.000 1.235 249 V CB 0.000 31.835 31.823 0.020 0.000 1.184 249 V HN 0.000 nan 8.190 nan 0.000 0.556