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 1kdq_1_B DATA FIRST_RESID 151 DATA SEQUENCE TPEKLQQAAL PIVSEADcKK SWGSKITDVM TcAGASGVDS cMGDSGGPLV DATA SEQUENCE CQKDGVWTLA GIVSWGSGVc STSTPAVYSR VTALMPWVQQ ILEAN 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 0.000 174.701 174.700 0.001 0.000 1.109 151 T CA 0.000 62.102 62.100 0.003 0.000 1.349 151 T CB 0.000 68.870 68.868 0.003 0.000 0.612 152 P HA 0.512 nan 4.420 nan 0.000 0.265 152 P C 0.761 178.060 177.300 -0.001 0.000 1.193 152 P CA 0.104 63.203 63.100 -0.000 0.000 0.765 152 P CB 0.852 32.551 31.700 -0.001 0.000 0.823 153 E N 2.423 122.621 120.200 -0.002 0.000 2.340 153 E HA 0.015 4.360 4.350 -0.008 0.000 0.194 153 E C 0.722 177.319 176.600 -0.004 0.000 0.996 153 E CA 0.694 57.092 56.400 -0.002 0.000 0.869 153 E CB 0.007 29.706 29.700 -0.002 0.000 0.835 153 E HN 0.596 nan 8.360 nan 0.000 0.493 154 K N -0.096 120.301 120.400 -0.005 0.000 2.095 154 K HA 0.509 4.824 4.320 -0.008 0.000 0.252 154 K C -0.292 176.301 176.600 -0.010 0.000 0.977 154 K CA -0.758 55.524 56.287 -0.007 0.000 0.900 154 K CB 1.859 34.355 32.500 -0.007 0.000 1.060 154 K HN 0.222 nan 8.250 nan 0.000 0.449 155 L N 3.559 124.773 121.223 -0.014 0.000 2.418 155 L HA 0.031 4.366 4.340 -0.008 0.000 0.274 155 L C -0.478 176.379 176.870 -0.023 0.000 1.135 155 L CA 0.273 55.101 54.840 -0.020 0.000 0.870 155 L CB 0.491 42.534 42.059 -0.026 0.000 1.154 155 L HN 0.600 nan 8.230 nan 0.000 0.462 156 Q N 4.799 124.586 119.800 -0.022 0.000 2.215 156 Q HA 0.427 4.762 4.340 -0.008 0.000 0.256 156 Q C -0.778 175.201 176.000 -0.035 0.000 0.972 156 Q CA -0.441 55.348 55.803 -0.023 0.000 0.889 156 Q CB 2.261 30.991 28.738 -0.013 0.000 1.281 156 Q HN 0.681 nan 8.270 nan 0.000 0.456 157 Q N -0.989 118.789 119.800 -0.035 0.000 2.416 157 Q HA 0.873 5.208 4.340 -0.008 0.000 0.281 157 Q C -1.841 174.137 176.000 -0.035 0.000 1.067 157 Q CA -1.087 54.685 55.803 -0.052 0.000 0.809 157 Q CB 2.223 30.916 28.738 -0.074 0.000 1.418 157 Q HN 0.554 nan 8.270 nan 0.000 0.411 158 A N 0.783 123.580 122.820 -0.039 0.000 2.572 158 A HA 0.889 5.204 4.320 -0.008 0.000 0.295 158 A C -1.659 175.911 177.584 -0.023 0.000 1.072 158 A CA -0.310 51.717 52.037 -0.018 0.000 0.691 158 A CB 1.958 20.959 19.000 0.001 0.000 1.291 158 A HN 0.993 nan 8.150 nan 0.000 0.404 159 A N 1.062 123.880 122.820 -0.003 0.000 2.303 159 A HA 0.774 5.089 4.320 -0.008 0.000 0.320 159 A C -1.004 176.591 177.584 0.018 0.000 1.192 159 A CA -0.376 51.666 52.037 0.008 0.000 0.821 159 A CB 0.069 19.085 19.000 0.027 0.000 1.188 159 A HN 1.474 nan 8.150 nan 0.000 0.492 160 L N 2.381 123.614 121.223 0.017 0.000 2.455 160 L HA 0.690 5.025 4.340 -0.008 0.000 0.264 160 L C -2.360 174.523 176.870 0.023 0.000 0.968 160 L CA -1.553 53.303 54.840 0.027 0.000 0.827 160 L CB 1.394 43.479 42.059 0.043 0.000 1.317 160 L HN 0.489 nan 8.230 nan 0.000 0.407 161 P HA 0.364 nan 4.420 nan 0.000 0.286 161 P C -0.812 176.503 177.300 0.025 0.000 1.293 161 P CA -0.407 62.708 63.100 0.025 0.000 0.770 161 P CB 0.922 32.637 31.700 0.025 0.000 1.206 162 I N 0.725 121.308 120.570 0.021 0.000 2.331 162 I HA 0.126 4.291 4.170 -0.008 0.000 0.292 162 I C 0.379 176.517 176.117 0.035 0.000 0.998 162 I CA -0.774 60.541 61.300 0.025 0.000 1.267 162 I CB 1.097 39.106 38.000 0.015 0.000 1.386 162 I HN 0.104 nan 8.210 nan 0.000 0.476 163 V N 3.854 123.797 119.914 0.048 0.000 2.383 163 V HA 0.426 4.541 4.120 -0.008 0.000 0.275 163 V C 0.740 176.862 176.094 0.048 0.000 1.036 163 V CA -0.795 61.533 62.300 0.048 0.000 0.889 163 V CB 0.741 32.599 31.823 0.060 0.000 0.985 163 V HN 0.912 nan 8.190 nan 0.000 0.459 164 S N 2.696 118.419 115.700 0.038 0.000 2.525 164 S HA -0.101 4.364 4.470 -0.008 0.000 0.282 164 S C 1.031 175.659 174.600 0.047 0.000 1.324 164 S CA 1.005 59.227 58.200 0.037 0.000 1.025 164 S CB 0.315 63.533 63.200 0.030 0.000 0.820 164 S HN 0.972 nan 8.310 nan 0.000 0.514 165 E N 1.715 121.942 120.200 0.046 0.000 2.051 165 E HA -0.167 4.178 4.350 -0.008 0.000 0.192 165 E C 2.348 178.983 176.600 0.060 0.000 0.991 165 E CA 1.295 57.729 56.400 0.055 0.000 0.799 165 E CB -0.593 29.135 29.700 0.048 0.000 0.748 165 E HN 0.861 nan 8.360 nan 0.000 0.449 166 A N 1.379 124.227 122.820 0.047 0.000 1.940 166 A HA -0.219 4.096 4.320 -0.008 0.000 0.219 166 A C 1.737 179.347 177.584 0.044 0.000 1.176 166 A CA 1.943 54.006 52.037 0.043 0.000 0.631 166 A CB -0.449 18.570 19.000 0.031 0.000 0.814 166 A HN 0.212 nan 8.150 nan 0.000 0.446 167 D N -1.108 119.318 120.400 0.042 0.000 2.144 167 D HA -0.111 4.524 4.640 -0.008 0.000 0.200 167 D C 1.846 178.177 176.300 0.052 0.000 0.978 167 D CA 1.228 55.250 54.000 0.037 0.000 0.833 167 D CB -0.624 40.196 40.800 0.034 0.000 0.961 167 D HN 0.445 nan 8.370 nan 0.000 0.470 168 c N 0.433 119.085 118.600 0.087 0.000 2.468 168 c HA 0.084 4.649 4.570 -0.008 0.000 0.277 168 c C 2.342 176.545 174.090 0.189 0.000 1.400 168 c CA 0.270 56.692 56.329 0.156 0.000 1.770 168 c CB -0.767 41.848 42.510 0.175 0.000 1.905 168 c HN 0.150 nan 8.230 nan 0.000 0.519 169 K N 1.153 121.632 120.400 0.131 0.000 2.062 169 K HA -0.076 4.239 4.320 -0.008 0.000 0.205 169 K C 1.920 178.572 176.600 0.087 0.000 1.051 169 K CA 1.231 57.596 56.287 0.131 0.000 0.941 169 K CB -0.010 32.546 32.500 0.093 0.000 0.719 169 K HN 0.647 nan 8.250 nan 0.000 0.440 170 K N -0.233 120.190 120.400 0.040 0.000 2.611 170 K HA 0.044 4.359 4.320 -0.008 0.000 0.193 170 K C 0.727 177.291 176.600 -0.059 0.000 1.026 170 K CA 0.975 57.261 56.287 -0.001 0.000 1.063 170 K CB 0.485 32.980 32.500 -0.008 0.000 0.839 170 K HN -0.033 nan 8.250 nan 0.000 0.505 171 S N -0.821 114.822 115.700 -0.096 0.000 2.670 171 S HA 0.123 4.588 4.470 -0.008 0.000 0.241 171 S C 1.004 175.311 174.600 -0.488 0.000 1.077 171 S CA -0.595 57.407 58.200 -0.330 0.000 0.899 171 S CB -0.260 62.672 63.200 -0.447 0.000 0.835 171 S HN 0.526 nan 8.310 nan 0.000 0.481 172 W N 1.863 123.212 121.300 0.082 0.000 2.866 172 W HA 0.543 5.197 4.660 -0.009 0.000 0.258 172 W C 1.463 178.050 176.519 0.113 0.000 1.183 172 W CA 0.446 57.875 57.345 0.141 0.000 1.451 172 W CB 0.356 29.961 29.460 0.242 0.000 0.959 172 W HN 0.592 nan 8.180 nan 0.000 0.622 173 G N 0.306 109.275 108.800 0.282 0.000 2.443 173 G HA2 -0.260 3.695 3.960 -0.008 0.000 0.209 173 G HA3 -0.260 3.695 3.960 -0.008 0.000 0.209 173 G C 0.577 175.577 174.900 0.166 0.000 1.176 173 G CA -0.017 45.190 45.100 0.179 0.000 1.074 173 G HN -0.148 nan 8.290 nan 0.000 0.577 174 S N 0.411 116.182 115.700 0.118 0.000 2.501 174 S HA 0.058 4.523 4.470 -0.008 0.000 0.220 174 S C 2.119 176.775 174.600 0.094 0.000 0.997 174 S CA 1.486 59.740 58.200 0.091 0.000 0.919 174 S CB -0.158 63.074 63.200 0.054 0.000 0.778 174 S HN 0.560 nan 8.310 nan 0.000 0.523 175 K N 1.065 121.531 120.400 0.109 0.000 2.218 175 K HA -0.053 4.262 4.320 -0.008 0.000 0.205 175 K C 0.287 176.991 176.600 0.173 0.000 1.046 175 K CA 0.690 57.022 56.287 0.075 0.000 0.933 175 K CB -0.190 32.300 32.500 -0.018 0.000 0.728 175 K HN 0.258 nan 8.250 nan 0.000 0.454 176 I N 2.886 123.594 120.570 0.231 0.000 2.533 176 I HA -0.024 4.141 4.170 -0.008 0.000 0.284 176 I C 0.849 177.041 176.117 0.127 0.000 1.109 176 I CA 0.642 62.065 61.300 0.205 0.000 1.412 176 I CB 0.035 38.153 38.000 0.197 0.000 1.396 176 I HN 0.229 nan 8.210 nan 0.000 0.543 177 T N 2.100 116.716 114.554 0.104 0.000 2.718 177 T HA 0.321 4.666 4.350 -0.008 0.000 0.267 177 T C 0.677 175.410 174.700 0.056 0.000 0.957 177 T CA -0.574 61.567 62.100 0.069 0.000 1.025 177 T CB 1.223 70.124 68.868 0.055 0.000 1.355 177 T HN 0.544 nan 8.240 nan 0.000 0.572 178 D N 0.127 120.553 120.400 0.043 0.000 2.349 178 D HA -0.052 4.583 4.640 -0.008 0.000 0.215 178 D C 1.521 177.842 176.300 0.034 0.000 1.016 178 D CA 0.235 54.257 54.000 0.037 0.000 0.870 178 D CB -0.578 40.241 40.800 0.031 0.000 0.917 178 D HN 0.434 nan 8.370 nan 0.000 0.524 179 V N -2.415 117.519 119.914 0.034 0.000 3.252 179 V HA 0.432 4.547 4.120 -0.008 0.000 0.350 179 V C 0.208 176.321 176.094 0.032 0.000 1.329 179 V CA -0.445 61.873 62.300 0.029 0.000 1.258 179 V CB -1.277 30.556 31.823 0.016 0.000 1.208 179 V HN -0.032 nan 8.190 nan 0.000 0.462 180 M N 0.857 120.476 119.600 0.032 0.000 2.550 180 M HA 0.676 5.151 4.480 -0.008 0.000 0.292 180 M C -0.742 175.570 176.300 0.021 0.000 1.221 180 M CA -0.113 55.196 55.300 0.014 0.000 0.873 180 M CB 2.990 35.589 32.600 -0.001 0.000 1.727 180 M HN 0.229 nan 8.290 nan 0.000 0.459 181 T N -0.138 114.436 114.554 0.032 0.000 2.886 181 T HA 0.710 5.055 4.350 -0.008 0.000 0.292 181 T C -1.070 173.694 174.700 0.107 0.000 1.012 181 T CA -0.772 61.367 62.100 0.065 0.000 0.982 181 T CB 1.038 69.945 68.868 0.064 0.000 1.018 181 T HN 0.732 nan 8.240 nan 0.000 0.451 182 c N 1.727 120.384 118.600 0.095 0.000 2.614 182 c HA 1.040 5.605 4.570 -0.008 0.000 0.320 182 c C 0.269 174.450 174.090 0.151 0.000 1.200 182 c CA -0.702 55.695 56.329 0.113 0.000 1.700 182 c CB 0.726 43.282 42.510 0.078 0.000 2.275 182 c HN 1.220 nan 8.230 nan 0.000 0.492 183 A N 1.037 123.976 122.820 0.198 0.000 2.549 183 A HA 1.022 5.337 4.320 -0.008 0.000 0.297 183 A C -0.578 177.089 177.584 0.138 0.000 1.061 183 A CA 0.175 52.306 52.037 0.157 0.000 0.690 183 A CB 1.600 20.692 19.000 0.152 0.000 1.287 183 A HN 1.937 nan 8.150 nan 0.000 0.402 184 G N -0.935 107.919 108.800 0.091 0.000 2.411 184 G HA2 0.748 4.703 3.960 -0.008 0.000 0.295 184 G HA3 0.748 4.703 3.960 -0.008 0.000 0.295 184 G C -1.082 173.848 174.900 0.049 0.000 1.542 184 G CA 0.352 45.496 45.100 0.073 0.000 0.814 184 G HN 2.025 nan 8.290 nan 0.000 0.557 185 A N 0.517 123.361 122.820 0.040 0.000 2.356 185 A HA 0.825 5.140 4.320 -0.008 0.000 0.310 185 A C 0.427 178.024 177.584 0.021 0.000 1.075 185 A CA -0.344 51.710 52.037 0.028 0.000 0.746 185 A CB 1.221 20.237 19.000 0.027 0.000 1.221 185 A HN 1.599 nan 8.150 nan 0.000 0.443 186 S N 0.851 116.560 115.700 0.016 0.000 2.593 186 S HA 0.361 4.826 4.470 -0.008 0.000 0.300 186 S C 1.497 176.103 174.600 0.009 0.000 1.267 186 S CA 1.157 59.363 58.200 0.010 0.000 1.065 186 S CB 0.323 63.527 63.200 0.007 0.000 0.807 186 S HN 2.335 nan 8.310 nan 0.000 0.499 187 G N 1.630 110.433 108.800 0.007 0.000 2.284 187 G HA2 -0.266 3.689 3.960 -0.008 0.000 0.230 187 G HA3 -0.266 3.689 3.960 -0.008 0.000 0.230 187 G C 0.164 175.069 174.900 0.009 0.000 1.021 187 G CA -0.113 44.991 45.100 0.006 0.000 0.619 187 G HN 0.795 nan 8.290 nan 0.000 0.510 188 V N 2.930 122.851 119.914 0.013 0.000 2.715 188 V HA 0.455 4.570 4.120 -0.008 0.000 0.299 188 V C 0.501 176.605 176.094 0.017 0.000 1.054 188 V CA 0.913 63.224 62.300 0.017 0.000 1.077 188 V CB 1.470 33.307 31.823 0.024 0.000 0.972 188 V HN 0.573 nan 8.190 nan 0.000 0.484 189 D N 1.353 121.763 120.400 0.017 0.000 3.007 189 D HA 0.262 4.897 4.640 -0.008 0.000 0.363 189 D C -0.376 175.936 176.300 0.021 0.000 1.474 189 D CA -0.109 53.902 54.000 0.018 0.000 0.767 189 D CB 1.122 41.930 40.800 0.012 0.000 1.227 189 D HN 0.372 nan 8.370 nan 0.000 0.471 190 S N -0.314 115.401 115.700 0.024 0.000 2.606 190 S HA 0.357 4.822 4.470 -0.008 0.000 0.290 190 S C -1.546 173.070 174.600 0.026 0.000 1.103 190 S CA -0.465 57.749 58.200 0.023 0.000 0.870 190 S CB 1.064 64.274 63.200 0.017 0.000 1.077 190 S HN 0.399 nan 8.310 nan 0.000 0.448 191 c N 3.846 122.460 118.600 0.024 0.000 2.411 191 c HA 0.552 5.117 4.570 -0.008 0.000 0.330 191 c C 1.490 175.593 174.090 0.021 0.000 1.224 191 c CA -0.523 55.823 56.329 0.028 0.000 1.770 191 c CB 0.970 43.492 42.510 0.019 0.000 2.297 191 c HN 1.062 nan 8.230 nan 0.000 0.507 192 M N 1.589 121.203 119.600 0.024 0.000 2.545 192 M HA 0.199 4.674 4.480 -0.008 0.000 0.264 192 M C 1.459 177.767 176.300 0.014 0.000 1.155 192 M CA 0.547 55.855 55.300 0.013 0.000 1.162 192 M CB -0.276 32.327 32.600 0.004 0.000 1.330 192 M HN 0.934 nan 8.290 nan 0.000 0.479 193 G N 0.500 109.318 108.800 0.030 0.000 2.630 193 G HA2 0.098 4.053 3.960 -0.008 0.000 0.236 193 G HA3 0.098 4.053 3.960 -0.008 0.000 0.236 193 G C -0.536 174.377 174.900 0.022 0.000 1.248 193 G CA -0.425 44.696 45.100 0.036 0.000 0.844 193 G HN 0.273 nan 8.290 nan 0.000 0.588 194 D N -0.354 120.057 120.400 0.018 0.000 2.432 194 D HA 0.266 4.901 4.640 -0.008 0.000 0.258 194 D C 0.289 176.595 176.300 0.009 0.000 1.146 194 D CA -0.228 53.777 54.000 0.009 0.000 1.015 194 D CB 1.174 41.978 40.800 0.008 0.000 1.107 194 D HN 0.248 nan 8.370 nan 0.000 0.529 195 S N -0.892 114.809 115.700 0.001 0.000 2.549 195 S HA 0.337 4.802 4.470 -0.008 0.000 0.286 195 S C 1.214 175.822 174.600 0.013 0.000 1.314 195 S CA 0.601 58.800 58.200 -0.002 0.000 1.062 195 S CB 0.673 63.872 63.200 -0.001 0.000 0.865 195 S HN 0.705 nan 8.310 nan 0.000 0.498 196 G N 2.789 111.601 108.800 0.020 0.000 2.189 196 G HA2 -0.210 3.745 3.960 -0.008 0.000 0.267 196 G HA3 -0.210 3.745 3.960 -0.008 0.000 0.267 196 G C 0.416 175.344 174.900 0.046 0.000 0.975 196 G CA -0.038 45.084 45.100 0.036 0.000 0.644 196 G HN 1.104 nan 8.290 nan 0.000 0.537 197 G N 0.548 109.379 108.800 0.051 0.000 2.483 197 G HA2 0.564 4.519 3.960 -0.008 0.000 0.248 197 G HA3 0.564 4.519 3.960 -0.008 0.000 0.248 197 G C -1.394 173.544 174.900 0.062 0.000 1.248 197 G CA -0.321 44.807 45.100 0.047 0.000 0.838 197 G HN 0.276 nan 8.290 nan 0.000 0.566 198 P HA 0.229 nan 4.420 nan 0.000 0.271 198 P C -0.517 176.740 177.300 -0.070 0.000 1.244 198 P CA -0.387 62.701 63.100 -0.020 0.000 0.793 198 P CB 0.889 32.562 31.700 -0.044 0.000 0.984 199 L N 1.071 122.206 121.223 -0.146 0.000 2.617 199 L HA 0.328 4.663 4.340 -0.008 0.000 0.259 199 L C -1.192 175.575 176.870 -0.171 0.000 0.995 199 L CA -0.717 53.956 54.840 -0.279 0.000 0.899 199 L CB 1.012 42.666 42.059 -0.674 0.000 1.181 199 L HN 0.149 nan 8.230 nan 0.000 0.437 200 V N 0.944 120.787 119.914 -0.117 0.000 2.435 200 V HA 0.803 4.918 4.120 -0.008 0.000 0.290 200 V C 0.088 176.310 176.094 0.214 0.000 1.030 200 V CA -0.492 61.824 62.300 0.027 0.000 0.881 200 V CB 1.006 32.828 31.823 -0.001 0.000 0.983 200 V HN 0.775 nan 8.190 nan 0.000 0.445 201 C N 3.852 123.309 119.300 0.261 0.000 2.529 201 C HA 0.561 5.016 4.460 -0.008 0.000 0.329 201 C C 0.029 175.123 174.990 0.174 0.000 1.194 201 C CA -0.651 58.521 59.018 0.257 0.000 1.779 201 C CB 1.555 29.349 27.740 0.091 0.000 2.322 201 C HN 0.915 nan 8.230 nan 0.000 0.500 202 Q N 1.790 121.556 119.800 -0.057 0.000 2.304 202 Q HA 0.220 4.555 4.340 -0.008 0.000 0.260 202 Q C -0.322 175.584 176.000 -0.157 0.000 0.965 202 Q CA 0.443 56.058 55.803 -0.312 0.000 0.898 202 Q CB 0.843 29.294 28.738 -0.478 0.000 1.196 202 Q HN 0.461 nan 8.270 nan 0.000 0.402 203 K N 3.135 123.446 120.400 -0.149 0.000 2.626 203 K HA 0.081 4.396 4.320 -0.008 0.000 0.223 203 K C -0.934 175.608 176.600 -0.096 0.000 0.992 203 K CA -0.224 56.011 56.287 -0.088 0.000 1.024 203 K CB 0.477 32.951 32.500 -0.043 0.000 1.225 203 K HN 0.562 nan 8.250 nan 0.000 0.498 204 D N 1.862 122.204 120.400 -0.098 0.000 2.983 204 D HA -0.209 4.426 4.640 -0.008 0.000 0.225 204 D C 0.610 176.844 176.300 -0.109 0.000 1.174 204 D CA 1.947 55.895 54.000 -0.087 0.000 0.831 204 D CB -0.600 40.164 40.800 -0.059 0.000 1.104 204 D HN 1.005 nan 8.370 nan 0.000 0.421 205 G N -2.049 106.651 108.800 -0.166 0.000 2.205 205 G HA2 -0.093 3.862 3.960 -0.008 0.000 0.180 205 G HA3 -0.093 3.862 3.960 -0.008 0.000 0.180 205 G C -0.029 174.730 174.900 -0.236 0.000 1.004 205 G CA 0.200 45.181 45.100 -0.199 0.000 0.670 205 G HN 0.815 nan 8.290 nan 0.000 0.496 206 V N 0.648 120.432 119.914 -0.217 0.000 2.656 206 V HA 0.753 4.868 4.120 -0.008 0.000 0.307 206 V C -0.638 175.373 176.094 -0.137 0.000 1.051 206 V CA -1.425 60.780 62.300 -0.157 0.000 0.893 206 V CB 1.215 33.008 31.823 -0.049 0.000 0.999 206 V HN 0.290 nan 8.190 nan 0.000 0.426 207 W N 5.055 126.346 121.300 -0.015 0.000 2.605 207 W HA 0.416 5.075 4.660 -0.002 0.000 0.327 207 W C 0.390 176.897 176.519 -0.020 0.000 1.332 207 W CA -0.254 57.079 57.345 -0.019 0.000 1.403 207 W CB 0.874 30.323 29.460 -0.018 0.000 1.452 207 W HN 0.535 nan 8.180 nan 0.000 0.503 208 T N 4.597 119.287 114.554 0.227 0.000 2.823 208 T HA 0.219 4.564 4.350 -0.008 0.000 0.279 208 T C -0.527 174.231 174.700 0.096 0.000 0.998 208 T CA -0.909 61.264 62.100 0.121 0.000 0.994 208 T CB 1.402 70.308 68.868 0.063 0.000 0.960 208 T HN 0.075 nan 8.240 nan 0.000 0.448 209 L N 3.538 124.797 121.223 0.060 0.000 2.623 209 L HA 0.325 4.659 4.340 -0.008 0.000 0.281 209 L C 1.284 178.162 176.870 0.013 0.000 1.150 209 L CA 0.219 55.075 54.840 0.027 0.000 0.965 209 L CB -0.519 41.556 42.059 0.027 0.000 1.303 209 L HN 0.910 nan 8.230 nan 0.000 0.467 210 A N 3.335 126.147 122.820 -0.014 0.000 2.072 210 A HA 0.570 4.885 4.320 -0.008 0.000 0.216 210 A C 1.002 178.558 177.584 -0.047 0.000 1.156 210 A CA 0.885 52.905 52.037 -0.028 0.000 0.701 210 A CB -0.247 18.726 19.000 -0.046 0.000 0.816 210 A HN 0.754 nan 8.150 nan 0.000 0.458 211 G N -1.682 107.073 108.800 -0.075 0.000 2.550 211 G HA2 0.516 4.471 3.960 -0.008 0.000 0.293 211 G HA3 0.516 4.471 3.960 -0.008 0.000 0.293 211 G C -1.598 173.316 174.900 0.023 0.000 1.402 211 G CA -0.620 44.461 45.100 -0.032 0.000 0.784 211 G HN 0.145 nan 8.290 nan 0.000 0.482 212 I N 0.157 120.821 120.570 0.157 0.000 2.582 212 I HA 0.323 4.488 4.170 -0.008 0.000 0.292 212 I C 0.009 176.314 176.117 0.313 0.000 1.066 212 I CA -1.140 60.271 61.300 0.185 0.000 1.053 212 I CB 2.517 40.577 38.000 0.100 0.000 1.241 212 I HN 0.209 nan 8.210 nan 0.000 0.421 213 V N 5.123 125.204 119.914 0.278 0.000 2.416 213 V HA -0.028 4.087 4.120 -0.008 0.000 0.267 213 V C 0.807 176.831 176.094 -0.116 0.000 1.007 213 V CA 0.668 62.974 62.300 0.011 0.000 1.102 213 V CB 0.104 31.950 31.823 0.038 0.000 1.035 213 V HN 0.931 nan 8.190 nan 0.000 0.473 214 S N 6.036 121.575 115.700 -0.269 0.000 2.907 214 S HA 0.372 4.837 4.470 -0.008 0.000 0.166 214 S C 0.122 174.619 174.600 -0.172 0.000 0.956 214 S CA -0.319 57.772 58.200 -0.182 0.000 1.531 214 S CB 0.411 63.484 63.200 -0.211 0.000 0.573 214 S HN 0.830 nan 8.310 nan 0.000 0.488 215 W N -0.242 120.894 121.300 -0.272 0.000 2.655 215 W HA 0.584 5.240 4.660 -0.007 0.000 0.358 215 W C 0.310 176.587 176.519 -0.403 0.000 1.100 215 W CA -0.635 56.538 57.345 -0.287 0.000 1.195 215 W CB -0.179 29.121 29.460 -0.267 0.000 1.403 215 W HN 1.044 nan 8.180 nan 0.000 0.589 216 G N 1.265 110.013 108.800 -0.086 0.000 2.298 216 G HA2 -0.243 3.712 3.960 -0.008 0.000 0.287 216 G HA3 -0.243 3.712 3.960 -0.008 0.000 0.287 216 G C -0.101 174.647 174.900 -0.252 0.000 1.075 216 G CA 0.336 45.280 45.100 -0.261 0.000 0.960 216 G HN 0.518 nan 8.290 nan 0.000 0.502 217 S N -0.459 115.143 115.700 -0.164 0.000 2.457 217 S HA 0.496 4.961 4.470 -0.008 0.000 0.237 217 S C 1.669 176.249 174.600 -0.034 0.000 1.213 217 S CA 0.448 58.555 58.200 -0.155 0.000 1.218 217 S CB 0.658 63.716 63.200 -0.236 0.000 0.922 217 S HN 1.054 nan 8.310 nan 0.000 0.488 218 G N 0.120 108.941 108.800 0.035 0.000 2.709 218 G HA2 0.112 4.067 3.960 -0.008 0.000 0.208 218 G HA3 0.112 4.067 3.960 -0.008 0.000 0.208 218 G C 0.913 175.846 174.900 0.055 0.000 1.129 218 G CA 0.233 45.364 45.100 0.051 0.000 0.793 218 G HN 0.433 nan 8.290 nan 0.000 0.524 219 V N -0.879 119.080 119.914 0.075 0.000 2.602 219 V HA 0.163 4.278 4.120 -0.008 0.000 0.235 219 V C 1.863 177.987 176.094 0.051 0.000 1.087 219 V CA 0.726 63.062 62.300 0.059 0.000 1.117 219 V CB -0.094 31.765 31.823 0.060 0.000 0.820 219 V HN 0.346 nan 8.190 nan 0.000 0.490 220 c N 2.103 120.742 118.600 0.065 0.000 4.550 220 c HA -0.111 4.454 4.570 -0.008 0.000 0.282 220 c C 1.123 175.246 174.090 0.054 0.000 1.290 220 c CA 0.074 56.441 56.329 0.064 0.000 1.964 220 c CB -2.492 40.051 42.510 0.056 0.000 1.284 220 c HN 0.812 nan 8.230 nan 0.000 0.758 221 S N -1.019 114.708 115.700 0.045 0.000 2.713 221 S HA 0.583 5.048 4.470 -0.008 0.000 0.283 221 S C 0.930 175.544 174.600 0.023 0.000 1.161 221 S CA 0.256 58.472 58.200 0.025 0.000 0.999 221 S CB 1.320 64.525 63.200 0.007 0.000 1.039 221 S HN 0.361 nan 8.310 nan 0.000 0.548 222 T N 1.089 115.650 114.554 0.011 0.000 3.007 222 T HA -0.017 4.328 4.350 -0.008 0.000 0.270 222 T C 1.681 176.372 174.700 -0.014 0.000 1.107 222 T CA 1.409 63.513 62.100 0.008 0.000 1.118 222 T CB -0.344 68.526 68.868 0.004 0.000 0.889 222 T HN 0.533 nan 8.240 nan 0.000 0.506 223 S N 0.609 116.288 115.700 -0.036 0.000 2.427 223 S HA 0.036 4.501 4.470 -0.008 0.000 0.224 223 S C 1.199 175.711 174.600 -0.147 0.000 1.047 223 S CA 0.471 58.622 58.200 -0.082 0.000 0.953 223 S CB 0.301 63.453 63.200 -0.079 0.000 0.824 223 S HN 0.433 nan 8.310 nan 0.000 0.502 224 T N 3.737 118.228 114.554 -0.105 0.000 3.444 224 T HA 0.291 4.636 4.350 -0.008 0.000 0.265 224 T C -2.883 171.876 174.700 0.099 0.000 1.537 224 T CA -1.254 60.773 62.100 -0.123 0.000 1.530 224 T CB 1.006 69.815 68.868 -0.098 0.000 0.958 224 T HN 0.198 nan 8.240 nan 0.000 0.684 225 P HA 0.287 nan 4.420 nan 0.000 0.268 225 P C 0.048 177.490 177.300 0.236 0.000 1.205 225 P CA -0.188 63.018 63.100 0.177 0.000 0.771 225 P CB 0.626 32.415 31.700 0.149 0.000 0.858 226 A N 3.194 126.058 122.820 0.073 0.000 2.386 226 A HA 0.367 4.682 4.320 -0.008 0.000 0.246 226 A C -0.053 177.285 177.584 -0.409 0.000 1.089 226 A CA -0.232 51.699 52.037 -0.176 0.000 0.790 226 A CB 0.047 18.897 19.000 -0.251 0.000 1.042 226 A HN 0.391 nan 8.150 nan 0.000 0.497 227 V N 0.829 120.236 119.914 -0.845 0.000 2.555 227 V HA 0.509 4.624 4.120 -0.008 0.000 0.302 227 V C -1.092 174.440 176.094 -0.937 0.000 1.038 227 V CA -0.228 61.510 62.300 -0.938 0.000 0.887 227 V CB 0.903 31.731 31.823 -1.659 0.000 0.991 227 V HN 0.748 nan 8.190 nan 0.000 0.434 228 Y N 0.597 120.702 120.300 -0.325 0.000 2.536 228 Y HA 0.473 5.019 4.550 -0.007 0.000 0.347 228 Y C 0.640 176.455 175.900 -0.142 0.000 1.000 228 Y CA -0.876 57.105 58.100 -0.198 0.000 1.051 228 Y CB 2.075 40.463 38.460 -0.120 0.000 1.259 228 Y HN 0.542 nan 8.280 nan 0.000 0.468 229 S N 2.148 117.889 115.700 0.069 0.000 2.498 229 S HA 0.152 4.617 4.470 -0.008 0.000 0.281 229 S C 0.141 174.778 174.600 0.061 0.000 1.265 229 S CA -0.649 57.577 58.200 0.043 0.000 1.071 229 S CB 0.083 63.307 63.200 0.040 0.000 0.894 229 S HN 0.491 nan 8.310 nan 0.000 0.491 230 R N 3.346 123.873 120.500 0.045 0.000 2.357 230 R HA 0.118 4.453 4.340 -0.008 0.000 0.330 230 R C 0.857 177.184 176.300 0.046 0.000 1.102 230 R CA -0.157 55.969 56.100 0.042 0.000 0.974 230 R CB -0.112 30.209 30.300 0.036 0.000 1.002 230 R HN 0.579 nan 8.270 nan 0.000 0.463 231 V N 3.320 123.263 119.914 0.048 0.000 2.287 231 V HA -0.279 3.836 4.120 -0.008 0.000 0.248 231 V C 2.292 178.423 176.094 0.060 0.000 1.053 231 V CA 2.287 64.623 62.300 0.060 0.000 1.027 231 V CB -0.379 31.476 31.823 0.053 0.000 0.646 231 V HN 0.869 nan 8.190 nan 0.000 0.447 232 T N -0.124 114.457 114.554 0.044 0.000 2.680 232 T HA -0.297 4.048 4.350 -0.008 0.000 0.268 232 T C 1.689 176.418 174.700 0.049 0.000 1.033 232 T CA 2.036 64.161 62.100 0.041 0.000 1.152 232 T CB -0.284 68.601 68.868 0.030 0.000 0.859 232 T HN 0.591 nan 8.240 nan 0.000 0.452 233 A N -0.338 122.511 122.820 0.049 0.000 2.208 233 A HA 0.326 4.641 4.320 -0.008 0.000 0.209 233 A C 1.717 179.342 177.584 0.069 0.000 1.161 233 A CA 0.500 52.567 52.037 0.051 0.000 0.782 233 A CB -0.161 18.863 19.000 0.039 0.000 0.816 233 A HN 0.556 nan 8.150 nan 0.000 0.477 234 L N -1.170 120.106 121.223 0.089 0.000 2.769 234 L HA 0.180 4.515 4.340 -0.008 0.000 0.240 234 L C 1.806 178.797 176.870 0.201 0.000 1.163 234 L CA -0.333 54.593 54.840 0.143 0.000 0.962 234 L CB 0.090 42.226 42.059 0.129 0.000 1.258 234 L HN 0.155 nan 8.230 nan 0.000 0.513 235 M N 0.474 120.152 119.600 0.131 0.000 2.099 235 M HA -0.008 4.467 4.480 -0.008 0.000 0.262 235 M C -0.372 175.989 176.300 0.102 0.000 1.067 235 M CA 1.313 56.675 55.300 0.103 0.000 1.124 235 M CB -1.742 30.896 32.600 0.063 0.000 1.353 235 M HN -0.052 nan 8.290 nan 0.000 0.410 236 P HA -0.186 nan 4.420 nan 0.000 0.218 236 P C 1.263 178.644 177.300 0.135 0.000 1.146 236 P CA 1.194 64.353 63.100 0.098 0.000 0.813 236 P CB -0.301 31.457 31.700 0.096 0.000 0.778 237 W N -0.620 120.686 121.300 0.010 0.000 2.576 237 W HA 0.005 4.660 4.660 -0.009 0.000 0.275 237 W C 1.664 178.189 176.519 0.009 0.000 1.241 237 W CA 0.596 57.947 57.345 0.009 0.000 1.328 237 W CB -0.487 28.980 29.460 0.011 0.000 1.092 237 W HN -0.350 nan 8.180 nan 0.000 0.586 238 V N 1.124 120.973 119.914 -0.108 0.000 2.453 238 V HA -0.277 3.838 4.120 -0.008 0.000 0.247 238 V C 2.228 178.157 176.094 -0.273 0.000 1.048 238 V CA 2.208 64.322 62.300 -0.310 0.000 1.049 238 V CB -0.841 30.959 31.823 -0.039 0.000 0.672 238 V HN 0.208 nan 8.190 nan 0.000 0.457 239 Q N -0.410 119.303 119.800 -0.145 0.000 2.020 239 Q HA -0.260 4.075 4.340 -0.008 0.000 0.202 239 Q C 2.395 178.304 176.000 -0.151 0.000 0.982 239 Q CA 1.809 57.544 55.803 -0.112 0.000 0.838 239 Q CB -0.252 28.455 28.738 -0.053 0.000 0.899 239 Q HN 0.651 nan 8.270 nan 0.000 0.423 240 Q N 0.308 120.011 119.800 -0.163 0.000 2.082 240 Q HA -0.239 4.096 4.340 -0.008 0.000 0.211 240 Q C 2.234 178.107 176.000 -0.212 0.000 1.002 240 Q CA 2.004 57.711 55.803 -0.160 0.000 0.868 240 Q CB -0.429 28.221 28.738 -0.147 0.000 0.931 240 Q HN 0.572 nan 8.270 nan 0.000 0.414 241 I N -1.876 118.476 120.570 -0.363 0.000 2.617 241 I HA -0.133 4.032 4.170 -0.008 0.000 0.256 241 I C 1.728 177.711 176.117 -0.223 0.000 1.167 241 I CA 0.904 62.008 61.300 -0.326 0.000 1.469 241 I CB -0.002 37.690 38.000 -0.514 0.000 1.098 241 I HN 0.112 nan 8.210 nan 0.000 0.436 242 L N 1.402 122.497 121.223 -0.214 0.000 2.275 242 L HA -0.075 4.260 4.340 -0.008 0.000 0.215 242 L C 1.874 178.686 176.870 -0.096 0.000 1.119 242 L CA 1.390 56.148 54.840 -0.137 0.000 0.790 242 L CB -0.428 41.560 42.059 -0.118 0.000 0.919 242 L HN 0.544 nan 8.230 nan 0.000 0.443 243 E N -1.374 118.768 120.200 -0.096 0.000 2.583 243 E HA 0.219 4.564 4.350 -0.008 0.000 0.213 243 E C 1.046 177.611 176.600 -0.059 0.000 0.989 243 E CA 0.402 56.762 56.400 -0.066 0.000 0.991 243 E CB 0.525 30.193 29.700 -0.054 0.000 1.040 243 E HN 0.202 nan 8.360 nan 0.000 0.481 244 A N 0.689 123.466 122.820 -0.071 0.000 2.508 244 A HA 0.296 4.611 4.320 -0.008 0.000 0.250 244 A C 0.036 177.591 177.584 -0.048 0.000 1.208 244 A CA -0.321 51.683 52.037 -0.055 0.000 0.960 244 A CB -0.031 18.934 19.000 -0.058 0.000 1.099 244 A HN 0.160 nan 8.150 nan 0.000 0.542 245 N N 0.000 118.667 118.700 -0.056 0.000 1.763 245 N HA 0.000 4.735 4.740 -0.008 0.000 0.220 245 N CA 0.000 53.024 53.050 -0.044 0.000 0.885 245 N CB 0.000 38.455 38.487 -0.053 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667