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 7gch_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 0.000 174.700 174.700 -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 -0.001 0.000 0.612 152 P HA 0.358 nan 4.420 nan 0.000 0.269 152 P C -0.137 177.161 177.300 -0.003 0.000 1.215 152 P CA -0.126 62.973 63.100 -0.002 0.000 0.780 152 P CB 0.784 32.482 31.700 -0.003 0.000 0.898 153 D N 0.149 120.547 120.400 -0.004 0.000 2.137 153 D HA -0.030 4.610 4.640 -0.000 0.000 0.202 153 D C 0.651 176.947 176.300 -0.007 0.000 0.970 153 D CA 1.008 55.006 54.000 -0.005 0.000 0.837 153 D CB 0.134 40.932 40.800 -0.004 0.000 0.981 153 D HN 0.295 nan 8.370 nan 0.000 0.475 154 R N 1.115 121.611 120.500 -0.007 0.000 2.438 154 R HA 0.204 4.544 4.340 -0.000 0.000 0.287 154 R C 0.019 176.311 176.300 -0.013 0.000 1.077 154 R CA -0.727 55.367 56.100 -0.010 0.000 1.034 154 R CB 0.622 30.917 30.300 -0.009 0.000 0.993 154 R HN 0.076 nan 8.270 nan 0.000 0.459 155 L N 4.084 125.296 121.223 -0.017 0.000 2.477 155 L HA 0.001 4.341 4.340 -0.000 0.000 0.272 155 L C 0.100 176.956 176.870 -0.024 0.000 1.157 155 L CA 0.683 55.510 54.840 -0.022 0.000 0.889 155 L CB 0.435 42.477 42.059 -0.029 0.000 1.158 155 L HN 0.401 nan 8.230 nan 0.000 0.473 156 Q N 5.064 124.851 119.800 -0.022 0.000 2.204 156 Q HA 0.464 4.804 4.340 -0.000 0.000 0.254 156 Q C -1.000 174.982 176.000 -0.031 0.000 0.981 156 Q CA -0.675 55.115 55.803 -0.021 0.000 0.897 156 Q CB 1.920 30.651 28.738 -0.012 0.000 1.273 156 Q HN 0.741 nan 8.270 nan 0.000 0.464 157 Q N -1.173 118.608 119.800 -0.032 0.000 2.501 157 Q HA 0.849 5.189 4.340 -0.000 0.000 0.288 157 Q C -1.883 174.103 176.000 -0.024 0.000 1.051 157 Q CA -1.155 54.622 55.803 -0.043 0.000 0.788 157 Q CB 2.342 31.039 28.738 -0.068 0.000 1.469 157 Q HN 0.612 nan 8.270 nan 0.000 0.416 158 A N 0.909 123.716 122.820 -0.022 0.000 2.555 158 A HA 0.551 4.871 4.320 -0.000 0.000 0.297 158 A C -0.955 176.627 177.584 -0.003 0.000 1.060 158 A CA -0.179 51.855 52.037 -0.005 0.000 0.710 158 A CB 1.678 20.681 19.000 0.006 0.000 1.282 158 A HN 0.918 nan 8.150 nan 0.000 0.399 159 S N 2.283 117.988 115.700 0.009 0.000 2.585 159 S HA 0.901 5.371 4.470 -0.000 0.000 0.277 159 S C -0.114 174.493 174.600 0.012 0.000 1.241 159 S CA 0.079 58.293 58.200 0.023 0.000 1.041 159 S CB 0.566 63.790 63.200 0.039 0.000 0.987 159 S HN 2.070 nan 8.310 nan 0.000 0.512 160 L N -1.234 119.991 121.223 0.003 0.000 3.020 160 L HA 0.749 5.089 4.340 -0.000 0.000 0.273 160 L C -3.205 173.649 176.870 -0.027 0.000 1.018 160 L CA -1.819 53.013 54.840 -0.013 0.000 0.950 160 L CB 1.210 43.258 42.059 -0.018 0.000 1.510 160 L HN 0.526 nan 8.230 nan 0.000 0.404 161 P HA 0.519 nan 4.420 nan 0.000 0.301 161 P C -0.951 176.316 177.300 -0.056 0.000 1.337 161 P CA -0.544 62.534 63.100 -0.036 0.000 0.889 161 P CB 2.016 33.705 31.700 -0.019 0.000 1.050 162 L N 2.740 123.926 121.223 -0.061 0.000 2.461 162 L HA 0.266 4.606 4.340 -0.000 0.000 0.272 162 L C 0.732 177.582 176.870 -0.033 0.000 1.197 162 L CA -0.143 54.657 54.840 -0.066 0.000 0.836 162 L CB -0.156 41.869 42.059 -0.056 0.000 1.105 162 L HN 0.263 nan 8.230 nan 0.000 0.477 163 L N 0.816 122.025 121.223 -0.023 0.000 2.235 163 L HA 0.594 4.934 4.340 -0.000 0.000 0.260 163 L C 0.253 177.134 176.870 0.018 0.000 1.025 163 L CA -0.847 53.997 54.840 0.005 0.000 0.836 163 L CB 1.680 43.748 42.059 0.014 0.000 1.395 163 L HN 0.644 nan 8.230 nan 0.000 0.443 164 S N -1.757 113.965 115.700 0.037 0.000 2.652 164 S HA 0.262 4.732 4.470 -0.000 0.000 0.270 164 S C 0.412 175.049 174.600 0.061 0.000 1.243 164 S CA -0.672 57.553 58.200 0.041 0.000 0.999 164 S CB 1.256 64.482 63.200 0.043 0.000 0.973 164 S HN 0.667 nan 8.310 nan 0.000 0.544 165 N N 0.559 119.295 118.700 0.059 0.000 2.106 165 N HA -0.123 4.617 4.740 -0.000 0.000 0.188 165 N C 1.591 177.158 175.510 0.096 0.000 1.029 165 N CA 1.597 54.695 53.050 0.080 0.000 0.848 165 N CB -0.541 37.985 38.487 0.066 0.000 1.007 165 N HN 0.676 nan 8.380 nan 0.000 0.423 166 T N 1.430 116.029 114.554 0.075 0.000 2.565 166 T HA -0.210 4.140 4.350 -0.000 0.000 0.265 166 T C 1.667 176.421 174.700 0.089 0.000 1.082 166 T CA 1.506 63.650 62.100 0.072 0.000 1.173 166 T CB -0.525 68.374 68.868 0.052 0.000 0.864 166 T HN 0.238 nan 8.240 nan 0.000 0.425 167 N N 0.111 118.867 118.700 0.093 0.000 2.289 167 N HA -0.081 4.659 4.740 -0.000 0.000 0.184 167 N C 2.034 177.671 175.510 0.212 0.000 1.016 167 N CA 0.914 54.039 53.050 0.124 0.000 0.872 167 N CB -0.820 37.739 38.487 0.119 0.000 0.973 167 N HN 0.486 nan 8.380 nan 0.000 0.433 168 c N 1.069 119.783 118.600 0.191 0.000 2.457 168 c HA 0.023 4.593 4.570 -0.000 0.000 0.278 168 c C 2.096 176.367 174.090 0.302 0.000 1.309 168 c CA 0.946 57.429 56.329 0.257 0.000 1.735 168 c CB -0.802 41.818 42.510 0.183 0.000 1.992 168 c HN 0.574 nan 8.230 nan 0.000 0.493 169 K N 0.663 121.193 120.400 0.216 0.000 2.555 169 K HA 0.023 4.343 4.320 -0.000 0.000 0.193 169 K C 1.475 178.150 176.600 0.126 0.000 1.032 169 K CA 0.923 57.329 56.287 0.198 0.000 1.004 169 K CB -0.224 32.372 32.500 0.159 0.000 0.804 169 K HN 0.431 nan 8.250 nan 0.000 0.496 170 K N -0.028 120.428 120.400 0.094 0.000 2.211 170 K HA -0.083 4.237 4.320 -0.000 0.000 0.203 170 K C 0.943 177.420 176.600 -0.204 0.000 1.050 170 K CA 1.230 57.478 56.287 -0.065 0.000 0.945 170 K CB -0.126 32.322 32.500 -0.087 0.000 0.732 170 K HN 0.244 nan 8.250 nan 0.000 0.451 171 Y N -2.676 117.586 120.300 -0.064 0.000 2.559 171 Y HA 0.070 4.620 4.550 -0.000 0.000 0.279 171 Y C 1.310 177.015 175.900 -0.326 0.000 1.117 171 Y CA 0.213 58.156 58.100 -0.262 0.000 1.263 171 Y CB 0.387 38.620 38.460 -0.377 0.000 1.230 171 Y HN 0.034 nan 8.280 nan 0.000 0.528 172 W N -0.836 120.609 121.300 0.243 0.000 2.865 172 W HA 0.390 5.050 4.660 0.000 0.000 0.300 172 W C 1.516 178.139 176.519 0.174 0.000 1.096 172 W CA 0.499 57.979 57.345 0.225 0.000 1.524 172 W CB 0.519 30.137 29.460 0.263 0.000 0.991 172 W HN 0.161 nan 8.180 nan 0.000 0.571 173 G N 1.446 110.444 108.800 0.330 0.000 2.583 173 G HA2 -0.495 3.465 3.960 -0.000 0.000 0.292 173 G HA3 -0.495 3.465 3.960 -0.000 0.000 0.292 173 G C 0.956 175.973 174.900 0.196 0.000 1.203 173 G CA 1.612 46.834 45.100 0.204 0.000 0.987 173 G HN 0.311 nan 8.290 nan 0.000 0.554 174 T N -1.054 113.587 114.554 0.144 0.000 3.139 174 T HA 0.059 4.409 4.350 -0.000 0.000 0.267 174 T C 1.888 176.660 174.700 0.120 0.000 1.164 174 T CA 2.034 64.200 62.100 0.110 0.000 1.075 174 T CB -0.099 68.812 68.868 0.073 0.000 0.904 174 T HN 0.641 nan 8.240 nan 0.000 0.540 175 K N -0.012 120.495 120.400 0.179 0.000 2.228 175 K HA 0.169 4.489 4.320 -0.000 0.000 0.202 175 K C 0.215 176.947 176.600 0.219 0.000 1.051 175 K CA 0.250 56.627 56.287 0.150 0.000 0.960 175 K CB 0.073 32.679 32.500 0.176 0.000 0.743 175 K HN 0.326 nan 8.250 nan 0.000 0.458 176 I N 3.189 123.918 120.570 0.266 0.000 2.363 176 I HA 0.014 4.184 4.170 -0.000 0.000 0.292 176 I C 0.100 176.308 176.117 0.153 0.000 1.075 176 I CA -0.110 61.334 61.300 0.240 0.000 1.333 176 I CB 0.185 38.318 38.000 0.222 0.000 1.415 176 I HN 0.028 nan 8.210 nan 0.000 0.502 177 K N 4.630 125.112 120.400 0.137 0.000 2.245 177 K HA 0.375 4.695 4.320 -0.000 0.000 0.234 177 K C 0.416 177.061 176.600 0.075 0.000 1.021 177 K CA -0.822 55.517 56.287 0.087 0.000 0.898 177 K CB 0.900 33.436 32.500 0.060 0.000 1.163 177 K HN 0.145 nan 8.250 nan 0.000 0.459 178 D N 1.055 121.488 120.400 0.054 0.000 2.133 178 D HA -0.137 4.503 4.640 -0.000 0.000 0.195 178 D C 0.946 177.272 176.300 0.043 0.000 0.997 178 D CA 1.760 55.787 54.000 0.044 0.000 0.840 178 D CB -0.058 40.762 40.800 0.033 0.000 0.947 178 D HN 0.649 nan 8.370 nan 0.000 0.452 179 A N -0.497 122.347 122.820 0.041 0.000 2.476 179 A HA 0.321 4.641 4.320 -0.000 0.000 0.263 179 A C 0.066 177.683 177.584 0.055 0.000 1.342 179 A CA -0.071 51.989 52.037 0.039 0.000 0.926 179 A CB -0.577 18.435 19.000 0.019 0.000 1.019 179 A HN 0.149 nan 8.150 nan 0.000 0.515 180 M N -0.598 119.041 119.600 0.065 0.000 2.530 180 M HA 0.655 5.135 4.480 -0.000 0.000 0.307 180 M C -0.833 175.498 176.300 0.052 0.000 1.161 180 M CA -0.477 54.865 55.300 0.071 0.000 0.903 180 M CB 2.336 34.997 32.600 0.103 0.000 1.711 180 M HN 0.145 nan 8.290 nan 0.000 0.451 181 I N 0.942 121.542 120.570 0.050 0.000 2.582 181 I HA 0.593 4.763 4.170 -0.000 0.000 0.292 181 I C -1.363 174.784 176.117 0.050 0.000 1.066 181 I CA -0.293 61.027 61.300 0.033 0.000 1.053 181 I CB 1.390 39.393 38.000 0.006 0.000 1.241 181 I HN 0.853 nan 8.210 nan 0.000 0.421 182 c N 6.134 124.746 118.600 0.020 0.000 2.366 182 c HA 0.990 5.560 4.570 -0.000 0.000 0.345 182 c C 0.189 174.264 174.090 -0.026 0.000 1.209 182 c CA -0.190 56.156 56.329 0.028 0.000 2.050 182 c CB 0.447 42.971 42.510 0.022 0.000 2.359 182 c HN 0.874 nan 8.230 nan 0.000 0.527 183 A N 1.842 124.656 122.820 -0.009 0.000 2.594 183 A HA 0.895 5.215 4.320 -0.000 0.000 0.296 183 A C -0.164 177.424 177.584 0.007 0.000 1.061 183 A CA 0.426 52.419 52.037 -0.073 0.000 0.689 183 A CB 0.791 19.645 19.000 -0.242 0.000 1.280 183 A HN 2.410 nan 8.150 nan 0.000 0.406 184 G N 0.054 108.834 108.800 -0.033 0.000 2.395 184 G HA2 0.536 4.496 3.960 -0.000 0.000 0.201 184 G HA3 0.536 4.496 3.960 -0.000 0.000 0.201 184 G C 0.753 175.614 174.900 -0.066 0.000 1.206 184 G CA 1.548 46.635 45.100 -0.022 0.000 1.210 184 G HN 2.700 nan 8.290 nan 0.000 0.557 185 A N -1.873 120.901 122.820 -0.077 0.000 2.872 185 A HA 0.127 4.447 4.320 -0.000 0.000 0.273 185 A C 1.710 179.271 177.584 -0.038 0.000 1.442 185 A CA 2.654 54.627 52.037 -0.106 0.000 0.801 185 A CB -2.127 16.722 19.000 -0.252 0.000 1.031 185 A HN 2.591 nan 8.150 nan 0.000 0.582 186 S N -2.954 112.734 115.700 -0.019 0.000 2.520 186 S HA 0.508 4.978 4.470 -0.000 0.000 0.219 186 S C 1.803 176.405 174.600 0.003 0.000 1.028 186 S CA 1.082 59.279 58.200 -0.005 0.000 0.921 186 S CB 0.822 64.018 63.200 -0.006 0.000 0.844 186 S HN 2.456 nan 8.310 nan 0.000 0.495 187 G N 0.753 109.556 108.800 0.004 0.000 2.198 187 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.156 187 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.156 187 G C -0.127 174.779 174.900 0.010 0.000 1.012 187 G CA -0.096 45.009 45.100 0.009 0.000 0.692 187 G HN 1.499 nan 8.290 nan 0.000 0.492 188 V N -2.703 117.218 119.914 0.010 0.000 3.078 188 V HA 0.985 5.105 4.120 -0.000 0.000 0.311 188 V C -0.434 175.673 176.094 0.021 0.000 1.138 188 V CA -0.226 62.083 62.300 0.015 0.000 1.007 188 V CB 1.897 33.729 31.823 0.015 0.000 1.045 188 V HN 1.320 nan 8.190 nan 0.000 0.432 189 S N 1.123 116.838 115.700 0.026 0.000 2.535 189 S HA 0.664 5.134 4.470 -0.000 0.000 0.272 189 S C -0.500 174.118 174.600 0.031 0.000 1.149 189 S CA -0.291 57.928 58.200 0.032 0.000 0.888 189 S CB 2.061 65.277 63.200 0.027 0.000 1.110 189 S HN 1.236 nan 8.310 nan 0.000 0.463 190 S N 1.862 117.581 115.700 0.032 0.000 2.603 190 S HA 0.656 5.126 4.470 -0.000 0.000 0.268 190 S C -0.210 174.380 174.600 -0.016 0.000 1.317 190 S CA -0.379 57.824 58.200 0.006 0.000 1.012 190 S CB 0.969 64.152 63.200 -0.029 0.000 0.926 190 S HN 0.810 nan 8.310 nan 0.000 0.539 191 c N 1.485 120.075 118.600 -0.016 0.000 3.340 191 c HA 0.556 5.126 4.570 -0.000 0.000 0.333 191 c C -0.827 173.256 174.090 -0.012 0.000 1.464 191 c CA -0.906 55.418 56.329 -0.007 0.000 1.337 191 c CB 0.991 43.504 42.510 0.005 0.000 1.740 191 c HN 0.875 nan 8.230 nan 0.000 0.450 192 M N 2.194 121.793 119.600 -0.002 0.000 2.290 192 M HA 0.351 4.831 4.480 -0.000 0.000 0.356 192 M C 1.233 177.531 176.300 -0.003 0.000 1.448 192 M CA 2.132 57.432 55.300 -0.001 0.000 0.993 192 M CB -0.232 32.372 32.600 0.006 0.000 1.934 192 M HN 1.082 nan 8.290 nan 0.000 0.461 193 G N 1.664 110.460 108.800 -0.006 0.000 2.259 193 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 193 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 193 G C 0.772 175.668 174.900 -0.006 0.000 1.001 193 G CA 0.076 45.173 45.100 -0.004 0.000 0.627 193 G HN 0.633 nan 8.290 nan 0.000 0.501 194 D N 1.236 121.629 120.400 -0.011 0.000 2.323 194 D HA 0.169 4.809 4.640 -0.000 0.000 0.209 194 D C 1.382 177.674 176.300 -0.014 0.000 0.973 194 D CA 0.816 54.810 54.000 -0.011 0.000 0.874 194 D CB 0.024 40.817 40.800 -0.012 0.000 0.930 194 D HN 0.382 nan 8.370 nan 0.000 0.521 195 S N -0.386 115.301 115.700 -0.022 0.000 2.573 195 S HA 0.243 4.713 4.470 -0.000 0.000 0.297 195 S C 1.585 176.185 174.600 -0.000 0.000 1.280 195 S CA 0.831 59.018 58.200 -0.021 0.000 1.061 195 S CB 0.826 64.016 63.200 -0.015 0.000 0.812 195 S HN 0.484 nan 8.310 nan 0.000 0.500 196 G N 2.132 110.938 108.800 0.011 0.000 2.241 196 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.244 196 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.244 196 G C 0.428 175.350 174.900 0.037 0.000 0.998 196 G CA -0.032 45.085 45.100 0.028 0.000 0.621 196 G HN 1.155 nan 8.290 nan 0.000 0.519 197 G N 0.974 109.794 108.800 0.032 0.000 2.634 197 G HA2 0.600 4.560 3.960 -0.000 0.000 0.255 197 G HA3 0.600 4.560 3.960 -0.000 0.000 0.255 197 G C -1.771 173.168 174.900 0.065 0.000 1.205 197 G CA -0.141 44.981 45.100 0.036 0.000 0.884 197 G HN 0.388 nan 8.290 nan 0.000 0.549 198 P HA 0.353 nan 4.420 nan 0.000 0.282 198 P C -1.083 176.256 177.300 0.065 0.000 1.259 198 P CA -0.669 62.465 63.100 0.058 0.000 0.826 198 P CB 1.942 33.652 31.700 0.017 0.000 1.064 199 L N 3.219 124.468 121.223 0.044 0.000 2.388 199 L HA 0.396 4.736 4.340 -0.000 0.000 0.267 199 L C -0.879 175.990 176.870 -0.003 0.000 0.995 199 L CA -0.888 53.923 54.840 -0.048 0.000 0.864 199 L CB 0.869 42.768 42.059 -0.266 0.000 1.216 199 L HN 0.191 nan 8.230 nan 0.000 0.430 200 V N 1.777 121.718 119.914 0.046 0.000 2.483 200 V HA 0.750 4.870 4.120 -0.000 0.000 0.295 200 V C -0.258 176.059 176.094 0.370 0.000 1.035 200 V CA -0.506 61.914 62.300 0.200 0.000 0.896 200 V CB 1.124 33.086 31.823 0.231 0.000 0.986 200 V HN 0.814 nan 8.190 nan 0.000 0.447 201 C N 5.358 124.833 119.300 0.293 0.000 2.379 201 C HA 0.681 5.141 4.460 -0.000 0.000 0.323 201 C C 0.076 175.024 174.990 -0.070 0.000 1.262 201 C CA -0.861 58.231 59.018 0.123 0.000 1.581 201 C CB 1.071 28.818 27.740 0.011 0.000 2.221 201 C HN 1.114 nan 8.230 nan 0.000 0.497 202 K N 2.235 122.354 120.400 -0.468 0.000 2.211 202 K HA 0.598 4.918 4.320 -0.000 0.000 0.275 202 K C -0.926 175.460 176.600 -0.357 0.000 1.024 202 K CA -0.220 55.652 56.287 -0.692 0.000 0.887 202 K CB 0.806 32.504 32.500 -1.338 0.000 1.084 202 K HN 0.693 nan 8.250 nan 0.000 0.463 203 K N 3.652 123.897 120.400 -0.258 0.000 2.613 203 K HA 0.199 4.519 4.320 -0.000 0.000 0.248 203 K C -1.022 175.497 176.600 -0.135 0.000 0.959 203 K CA -0.372 55.822 56.287 -0.155 0.000 0.855 203 K CB 0.639 33.079 32.500 -0.100 0.000 1.143 203 K HN 0.805 nan 8.250 nan 0.000 0.437 204 N N 3.299 121.927 118.700 -0.120 0.000 2.758 204 N HA -0.194 4.546 4.740 -0.000 0.000 0.248 204 N C 0.424 175.873 175.510 -0.101 0.000 1.076 204 N CA 1.580 54.576 53.050 -0.091 0.000 0.696 204 N CB -1.115 37.334 38.487 -0.064 0.000 0.979 204 N HN 1.103 nan 8.380 nan 0.000 0.550 205 G N -2.357 106.357 108.800 -0.145 0.000 2.199 205 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.254 205 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.254 205 G C 0.123 174.910 174.900 -0.189 0.000 0.982 205 G CA 0.812 45.819 45.100 -0.154 0.000 0.632 205 G HN 1.260 nan 8.290 nan 0.000 0.529 206 A N -0.877 121.821 122.820 -0.202 0.000 2.380 206 A HA 0.696 5.016 4.320 -0.000 0.000 0.315 206 A C -0.598 176.837 177.584 -0.249 0.000 1.101 206 A CA -0.727 51.217 52.037 -0.155 0.000 0.771 206 A CB 0.845 19.824 19.000 -0.034 0.000 1.287 206 A HN 0.645 nan 8.150 nan 0.000 0.436 207 W N 1.711 123.006 121.300 -0.008 0.000 2.419 207 W HA 0.429 5.089 4.660 -0.000 0.000 0.312 207 W C 0.714 177.229 176.519 -0.008 0.000 1.323 207 W CA 0.525 57.865 57.345 -0.009 0.000 1.293 207 W CB 1.232 30.687 29.460 -0.008 0.000 1.324 207 W HN 0.716 nan 8.180 nan 0.000 0.512 208 T N 2.156 116.814 114.554 0.173 0.000 2.823 208 T HA 0.396 4.746 4.350 -0.000 0.000 0.279 208 T C -0.498 174.274 174.700 0.119 0.000 0.998 208 T CA -1.044 61.121 62.100 0.108 0.000 0.994 208 T CB 1.263 70.158 68.868 0.044 0.000 0.960 208 T HN 0.350 nan 8.240 nan 0.000 0.448 209 L N 4.924 126.203 121.223 0.093 0.000 2.565 209 L HA 0.157 4.497 4.340 -0.000 0.000 0.275 209 L C 0.565 177.471 176.870 0.060 0.000 1.137 209 L CA 0.132 55.019 54.840 0.078 0.000 0.915 209 L CB 0.479 42.580 42.059 0.070 0.000 1.232 209 L HN 0.777 nan 8.230 nan 0.000 0.473 210 V N 4.284 124.226 119.914 0.047 0.000 3.263 210 V HA 0.264 4.384 4.120 -0.000 0.000 0.248 210 V C 0.946 177.046 176.094 0.011 0.000 1.145 210 V CA 0.765 63.077 62.300 0.020 0.000 1.107 210 V CB 0.899 32.724 31.823 0.004 0.000 0.797 210 V HN 0.842 nan 8.190 nan 0.000 0.467 211 G N -0.550 108.258 108.800 0.013 0.000 2.690 211 G HA2 0.700 4.660 3.960 -0.000 0.000 0.291 211 G HA3 0.700 4.660 3.960 -0.000 0.000 0.291 211 G C -1.625 173.357 174.900 0.137 0.000 1.403 211 G CA -0.553 44.586 45.100 0.064 0.000 0.864 211 G HN 0.035 nan 8.290 nan 0.000 0.480 212 I N 0.883 121.565 120.570 0.186 0.000 2.406 212 I HA 0.255 4.425 4.170 -0.000 0.000 0.290 212 I C 0.080 176.299 176.117 0.170 0.000 0.999 212 I CA -1.050 60.345 61.300 0.158 0.000 1.124 212 I CB 2.261 40.322 38.000 0.101 0.000 1.289 212 I HN 0.131 nan 8.210 nan 0.000 0.441 213 V N 5.385 125.372 119.914 0.123 0.000 2.509 213 V HA -0.032 4.088 4.120 -0.000 0.000 0.297 213 V C 0.829 176.833 176.094 -0.150 0.000 1.014 213 V CA 0.711 62.929 62.300 -0.138 0.000 1.127 213 V CB 0.704 32.467 31.823 -0.100 0.000 0.925 213 V HN 0.967 nan 8.190 nan 0.000 0.480 214 S N 4.836 120.362 115.700 -0.291 0.000 2.942 214 S HA 0.391 4.861 4.470 -0.000 0.000 0.220 214 S C -0.024 174.593 174.600 0.029 0.000 0.945 214 S CA 0.145 58.311 58.200 -0.057 0.000 0.851 214 S CB 0.503 63.719 63.200 0.026 0.000 0.820 214 S HN 0.892 nan 8.310 nan 0.000 0.624 215 W N -1.064 120.041 121.300 -0.324 0.000 2.799 215 W HA 0.588 5.248 4.660 0.000 0.000 0.416 215 W C -0.094 176.226 176.519 -0.331 0.000 1.108 215 W CA -0.350 56.821 57.345 -0.290 0.000 1.169 215 W CB 0.071 29.359 29.460 -0.287 0.000 1.471 215 W HN 0.558 nan 8.180 nan 0.000 0.586 216 G N 0.407 109.210 108.800 0.005 0.000 2.593 216 G HA2 0.274 4.234 3.960 -0.000 0.000 0.103 216 G HA3 0.274 4.234 3.960 -0.000 0.000 0.103 216 G C -1.133 173.927 174.900 0.266 0.000 1.103 216 G CA 0.014 45.027 45.100 -0.144 0.000 1.109 216 G HN 0.885 nan 8.290 nan 0.000 0.516 217 S N 0.910 116.860 115.700 0.417 0.000 2.465 217 S HA 0.370 4.840 4.470 -0.000 0.000 0.280 217 S C 1.999 176.745 174.600 0.244 0.000 1.232 217 S CA 0.858 59.318 58.200 0.434 0.000 1.066 217 S CB 0.488 63.853 63.200 0.275 0.000 0.929 217 S HN 1.772 nan 8.310 nan 0.000 0.494 218 S N 3.969 119.812 115.700 0.239 0.000 2.432 218 S HA -0.200 4.270 4.470 -0.000 0.000 0.243 218 S C 1.502 176.162 174.600 0.100 0.000 1.069 218 S CA 2.235 60.521 58.200 0.143 0.000 1.047 218 S CB -1.026 62.254 63.200 0.133 0.000 0.854 218 S HN 0.734 nan 8.310 nan 0.000 0.474 219 T N -0.487 114.132 114.554 0.109 0.000 3.054 219 T HA 0.255 4.605 4.350 -0.000 0.000 0.255 219 T C 0.398 175.137 174.700 0.066 0.000 1.035 219 T CA 0.358 62.503 62.100 0.075 0.000 0.941 219 T CB -0.807 68.104 68.868 0.071 0.000 1.026 219 T HN 0.618 nan 8.240 nan 0.000 0.533 220 c N 2.794 121.441 118.600 0.078 0.000 4.365 220 c HA -0.135 4.435 4.570 -0.000 0.000 0.299 220 c C 1.005 175.126 174.090 0.051 0.000 1.409 220 c CA 0.095 56.458 56.329 0.057 0.000 2.007 220 c CB -3.235 39.297 42.510 0.036 0.000 1.264 220 c HN 0.682 nan 8.230 nan 0.000 0.777 221 S N 0.925 116.664 115.700 0.065 0.000 2.549 221 S HA 0.333 4.803 4.470 -0.000 0.000 0.286 221 S C 1.321 175.943 174.600 0.036 0.000 1.314 221 S CA 0.818 59.046 58.200 0.047 0.000 1.062 221 S CB 0.815 64.045 63.200 0.050 0.000 0.865 221 S HN 1.072 nan 8.310 nan 0.000 0.498 222 T N 1.555 116.124 114.554 0.024 0.000 3.163 222 T HA 0.255 4.605 4.350 -0.000 0.000 0.252 222 T C 1.071 175.775 174.700 0.006 0.000 1.056 222 T CA 0.109 62.218 62.100 0.015 0.000 0.947 222 T CB 0.086 68.963 68.868 0.015 0.000 1.016 222 T HN 0.386 nan 8.240 nan 0.000 0.554 223 S N 0.329 116.035 115.700 0.010 0.000 2.520 223 S HA 0.248 4.718 4.470 -0.000 0.000 0.219 223 S C 0.517 175.112 174.600 -0.009 0.000 1.028 223 S CA -0.259 57.952 58.200 0.018 0.000 0.921 223 S CB 0.424 63.649 63.200 0.041 0.000 0.844 223 S HN 0.553 nan 8.310 nan 0.000 0.495 224 T N 4.591 119.125 114.554 -0.033 0.000 2.767 224 T HA 0.420 4.770 4.350 -0.000 0.000 0.288 224 T C -2.812 171.825 174.700 -0.105 0.000 0.963 224 T CA -1.321 60.716 62.100 -0.105 0.000 1.019 224 T CB 1.439 70.310 68.868 0.004 0.000 0.923 224 T HN 0.031 nan 8.240 nan 0.000 0.468 225 P HA 0.253 nan 4.420 nan 0.000 0.271 225 P C 0.242 177.577 177.300 0.058 0.000 1.216 225 P CA -0.267 62.756 63.100 -0.128 0.000 0.771 225 P CB 0.438 31.978 31.700 -0.266 0.000 0.864 226 G N 1.929 110.748 108.800 0.032 0.000 2.444 226 G HA2 0.443 4.403 3.960 -0.000 0.000 0.268 226 G HA3 0.443 4.403 3.960 -0.000 0.000 0.268 226 G C -0.623 174.081 174.900 -0.326 0.000 1.203 226 G CA -0.412 44.610 45.100 -0.131 0.000 0.835 226 G HN 0.352 nan 8.290 nan 0.000 0.543 227 V N 1.484 120.863 119.914 -0.891 0.000 2.427 227 V HA 0.480 4.600 4.120 -0.000 0.000 0.286 227 V C -0.800 174.772 176.094 -0.870 0.000 1.034 227 V CA -0.859 60.817 62.300 -1.039 0.000 0.893 227 V CB 0.457 31.056 31.823 -2.040 0.000 0.982 227 V HN 0.596 nan 8.190 nan 0.000 0.452 228 Y N 1.478 121.566 120.300 -0.353 0.000 2.562 228 Y HA 0.756 5.306 4.550 -0.000 0.000 0.343 228 Y C 0.574 176.423 175.900 -0.085 0.000 1.025 228 Y CA -0.883 57.116 58.100 -0.169 0.000 1.082 228 Y CB 1.681 40.077 38.460 -0.107 0.000 1.264 228 Y HN 0.791 nan 8.280 nan 0.000 0.478 229 A N 2.018 124.918 122.820 0.134 0.000 2.425 229 A HA 0.399 4.719 4.320 -0.000 0.000 0.249 229 A C 0.045 177.686 177.584 0.096 0.000 1.084 229 A CA -0.539 51.556 52.037 0.097 0.000 0.781 229 A CB 0.156 19.204 19.000 0.080 0.000 1.019 229 A HN 0.753 nan 8.150 nan 0.000 0.490 230 R N 3.370 123.912 120.500 0.070 0.000 2.215 230 R HA 0.349 4.689 4.340 -0.000 0.000 0.337 230 R C 0.126 176.461 176.300 0.058 0.000 1.010 230 R CA -0.426 55.708 56.100 0.057 0.000 0.871 230 R CB 0.581 30.909 30.300 0.046 0.000 1.134 230 R HN 0.517 nan 8.270 nan 0.000 0.477 231 V N 3.478 123.430 119.914 0.062 0.000 2.453 231 V HA -0.250 3.870 4.120 -0.000 0.000 0.252 231 V C 2.207 178.343 176.094 0.069 0.000 1.068 231 V CA 2.243 64.587 62.300 0.072 0.000 1.070 231 V CB -0.423 31.444 31.823 0.072 0.000 0.664 231 V HN 0.814 nan 8.190 nan 0.000 0.461 232 T N -0.126 114.460 114.554 0.052 0.000 2.759 232 T HA -0.183 4.167 4.350 -0.000 0.000 0.269 232 T C 1.823 176.556 174.700 0.055 0.000 1.042 232 T CA 1.654 63.782 62.100 0.047 0.000 1.140 232 T CB -0.244 68.644 68.868 0.033 0.000 0.864 232 T HN 0.601 nan 8.240 nan 0.000 0.455 233 A N -0.039 122.814 122.820 0.055 0.000 2.167 233 A HA 0.278 4.598 4.320 -0.000 0.000 0.214 233 A C 1.825 179.453 177.584 0.073 0.000 1.151 233 A CA 0.695 52.764 52.037 0.054 0.000 0.735 233 A CB -0.168 18.856 19.000 0.040 0.000 0.802 233 A HN 0.549 nan 8.150 nan 0.000 0.467 234 L N -1.792 119.492 121.223 0.101 0.000 2.920 234 L HA 0.157 4.497 4.340 -0.000 0.000 0.257 234 L C 1.863 178.882 176.870 0.248 0.000 1.150 234 L CA 0.047 54.986 54.840 0.166 0.000 0.959 234 L CB 0.472 42.612 42.059 0.134 0.000 1.321 234 L HN 0.169 nan 8.230 nan 0.000 0.555 235 V N 0.858 120.864 119.914 0.154 0.000 2.626 235 V HA -0.173 3.947 4.120 -0.000 0.000 0.252 235 V C 2.066 178.227 176.094 0.111 0.000 1.067 235 V CA 1.776 64.150 62.300 0.124 0.000 1.081 235 V CB -0.174 31.696 31.823 0.080 0.000 0.686 235 V HN 0.510 nan 8.190 nan 0.000 0.468 236 N N -0.720 118.053 118.700 0.122 0.000 2.244 236 N HA -0.190 4.550 4.740 -0.000 0.000 0.183 236 N C 1.406 176.987 175.510 0.119 0.000 1.016 236 N CA 1.752 54.858 53.050 0.094 0.000 0.866 236 N CB -0.450 38.088 38.487 0.085 0.000 0.980 236 N HN 0.822 nan 8.380 nan 0.000 0.430 237 W N 2.069 123.376 121.300 0.012 0.000 2.355 237 W HA -0.128 4.532 4.660 -0.000 0.000 0.309 237 W C 1.876 178.401 176.519 0.011 0.000 1.206 237 W CA 0.941 58.293 57.345 0.011 0.000 1.284 237 W CB -0.461 29.006 29.460 0.012 0.000 1.145 237 W HN -0.248 nan 8.180 nan 0.000 0.502 238 V N 1.103 120.926 119.914 -0.151 0.000 2.287 238 V HA -0.364 3.756 4.120 -0.000 0.000 0.248 238 V C 2.493 178.422 176.094 -0.274 0.000 1.053 238 V CA 2.377 64.466 62.300 -0.352 0.000 1.027 238 V CB -1.132 30.645 31.823 -0.078 0.000 0.646 238 V HN 0.175 nan 8.190 nan 0.000 0.447 239 Q N -0.619 119.100 119.800 -0.135 0.000 2.084 239 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 239 Q C 2.267 178.192 176.000 -0.125 0.000 0.978 239 Q CA 1.597 57.341 55.803 -0.099 0.000 0.844 239 Q CB -0.548 28.165 28.738 -0.042 0.000 0.898 239 Q HN 0.531 nan 8.270 nan 0.000 0.426 240 Q N -0.883 118.833 119.800 -0.141 0.000 2.170 240 Q HA -0.054 4.286 4.340 -0.000 0.000 0.203 240 Q C 1.869 177.741 176.000 -0.212 0.000 0.976 240 Q CA 1.681 57.403 55.803 -0.135 0.000 0.858 240 Q CB -0.392 28.295 28.738 -0.085 0.000 0.907 240 Q HN 0.413 nan 8.270 nan 0.000 0.433 241 T N 0.021 114.351 114.554 -0.373 0.000 2.937 241 T HA -0.005 4.345 4.350 -0.000 0.000 0.260 241 T C 1.470 176.028 174.700 -0.237 0.000 1.051 241 T CA 0.413 62.283 62.100 -0.384 0.000 1.141 241 T CB 0.008 68.472 68.868 -0.674 0.000 0.879 241 T HN 0.059 nan 8.240 nan 0.000 0.459 242 L N 1.463 122.555 121.223 -0.218 0.000 2.156 242 L HA 0.196 4.536 4.340 -0.000 0.000 0.208 242 L C 2.770 179.581 176.870 -0.097 0.000 1.095 242 L CA 1.049 55.807 54.840 -0.137 0.000 0.770 242 L CB -1.308 40.681 42.059 -0.117 0.000 0.914 242 L HN 0.217 nan 8.230 nan 0.000 0.439 243 A N -0.433 122.328 122.820 -0.098 0.000 1.877 243 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 243 A C 2.486 180.035 177.584 -0.059 0.000 1.186 243 A CA 1.866 53.862 52.037 -0.068 0.000 0.620 243 A CB -0.805 18.158 19.000 -0.063 0.000 0.822 243 A HN 0.365 nan 8.150 nan 0.000 0.443 244 A N -0.266 122.511 122.820 -0.072 0.000 1.930 244 A HA 0.050 4.370 4.320 -0.000 0.000 0.215 244 A C 1.202 178.759 177.584 -0.046 0.000 1.176 244 A CA 0.818 52.824 52.037 -0.052 0.000 0.632 244 A CB -0.291 18.680 19.000 -0.049 0.000 0.819 244 A HN 0.684 nan 8.150 nan 0.000 0.445 245 N N 0.000 118.665 118.700 -0.058 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.022 53.050 -0.046 0.000 0.885 245 N CB 0.000 38.459 38.487 -0.047 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667