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 3fzk_1_B DATA FIRST_RESID 150 DATA SEQUENCE GNSPQEEVEL KKLKHLEKSV EKIADQLEEL NKELTGIQQG FLPKDLQAEA DATA SEQUENCE LcKLDRRVKA TIEQFMKILE EIDTLILPEN FKDSRLKRKG LVKKVQAFLA DATA SEQUENCE ECDTVEQNIc Q 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 150 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 150 G C 0.000 174.899 174.900 -0.001 0.000 0.946 150 G CA 0.000 45.107 45.100 0.012 0.000 0.502 151 N N 1.366 120.052 118.700 -0.024 0.000 2.411 151 N HA 0.368 5.109 4.740 0.001 0.000 0.261 151 N C 0.638 176.108 175.510 -0.066 0.000 1.248 151 N CA 0.663 53.676 53.050 -0.062 0.000 0.885 151 N CB 1.044 39.495 38.487 -0.061 0.000 1.062 151 N HN 0.513 nan 8.380 nan 0.000 0.471 152 S N 1.614 117.244 115.700 -0.117 0.000 2.537 152 S HA 0.496 4.967 4.470 0.001 0.000 0.301 152 S C -1.838 172.692 174.600 -0.116 0.000 1.092 152 S CA -1.488 56.663 58.200 -0.082 0.000 1.048 152 S CB 2.184 65.374 63.200 -0.017 0.000 1.053 152 S HN 0.198 nan 8.310 nan 0.000 0.501 153 P HA -0.176 nan 4.420 nan 0.000 0.216 153 P C 1.140 178.407 177.300 -0.055 0.000 1.157 153 P CA 1.471 64.543 63.100 -0.047 0.000 0.880 153 P CB -0.099 31.593 31.700 -0.014 0.000 0.791 154 Q N -0.391 119.399 119.800 -0.017 0.000 2.248 154 Q HA -0.195 4.146 4.340 0.001 0.000 0.208 154 Q C 2.067 178.017 176.000 -0.084 0.000 0.984 154 Q CA 1.412 57.236 55.803 0.034 0.000 0.875 154 Q CB -0.952 27.910 28.738 0.206 0.000 0.910 154 Q HN 0.483 nan 8.270 nan 0.000 0.433 155 E N 0.298 120.245 120.200 -0.423 0.000 2.208 155 E HA -0.167 4.183 4.350 0.001 0.000 0.193 155 E C 1.275 177.712 176.600 -0.270 0.000 0.988 155 E CA 0.471 56.456 56.400 -0.692 0.000 0.828 155 E CB 0.257 29.290 29.700 -1.112 0.000 0.763 155 E HN 0.296 nan 8.360 nan 0.000 0.478 156 E N 0.287 120.384 120.200 -0.171 0.000 2.077 156 E HA -0.152 4.198 4.350 0.001 0.000 0.193 156 E C 2.271 178.847 176.600 -0.041 0.000 0.989 156 E CA 0.777 57.124 56.400 -0.088 0.000 0.800 156 E CB -0.339 29.322 29.700 -0.065 0.000 0.746 156 E HN 0.177 nan 8.360 nan 0.000 0.452 157 V N 2.527 122.428 119.914 -0.021 0.000 2.250 157 V HA -0.289 3.831 4.120 0.001 0.000 0.250 157 V C 2.298 178.411 176.094 0.032 0.000 1.060 157 V CA 2.234 64.543 62.300 0.015 0.000 1.030 157 V CB -0.519 31.328 31.823 0.039 0.000 0.643 157 V HN 0.256 nan 8.190 nan 0.000 0.445 158 E N -0.154 120.071 120.200 0.041 0.000 2.072 158 E HA -0.119 4.232 4.350 0.001 0.000 0.190 158 E C 2.235 178.861 176.600 0.044 0.000 0.982 158 E CA 0.983 57.425 56.400 0.071 0.000 0.803 158 E CB -0.339 29.445 29.700 0.140 0.000 0.755 158 E HN 0.533 nan 8.360 nan 0.000 0.453 159 L N 1.078 122.304 121.223 0.005 0.000 2.083 159 L HA -0.150 4.191 4.340 0.001 0.000 0.209 159 L C 2.633 179.515 176.870 0.021 0.000 1.083 159 L CA 1.148 55.990 54.840 0.004 0.000 0.752 159 L CB -0.364 41.678 42.059 -0.028 0.000 0.899 159 L HN 0.020 nan 8.230 nan 0.000 0.433 160 K N 0.356 120.767 120.400 0.019 0.000 2.057 160 K HA -0.195 4.126 4.320 0.001 0.000 0.207 160 K C 2.132 178.774 176.600 0.071 0.000 1.049 160 K CA 1.444 57.752 56.287 0.035 0.000 0.931 160 K CB -0.001 32.510 32.500 0.017 0.000 0.714 160 K HN 0.342 nan 8.250 nan 0.000 0.440 161 K N 0.689 121.133 120.400 0.073 0.000 2.002 161 K HA -0.125 4.195 4.320 0.001 0.000 0.209 161 K C 2.224 178.884 176.600 0.100 0.000 1.048 161 K CA 1.235 57.583 56.287 0.102 0.000 0.930 161 K CB -0.283 32.268 32.500 0.084 0.000 0.714 161 K HN 0.087 nan 8.250 nan 0.000 0.438 162 L N 1.375 122.641 121.223 0.071 0.000 2.079 162 L HA -0.216 4.124 4.340 0.001 0.000 0.210 162 L C 2.378 179.285 176.870 0.062 0.000 1.081 162 L CA 1.395 56.270 54.840 0.058 0.000 0.752 162 L CB -0.338 41.749 42.059 0.047 0.000 0.896 162 L HN 0.198 nan 8.230 nan 0.000 0.433 163 K N -1.271 119.172 120.400 0.072 0.000 2.103 163 K HA -0.199 4.122 4.320 0.001 0.000 0.204 163 K C 2.133 178.806 176.600 0.122 0.000 1.052 163 K CA 1.029 57.363 56.287 0.078 0.000 0.945 163 K CB -0.179 32.359 32.500 0.063 0.000 0.722 163 K HN 0.237 nan 8.250 nan 0.000 0.443 164 H N 1.371 120.456 119.070 0.025 0.000 2.353 164 H HA -0.020 4.537 4.556 0.001 0.000 0.300 164 H C 1.721 177.069 175.328 0.033 0.000 1.090 164 H CA 1.437 57.500 56.048 0.025 0.000 1.327 164 H CB -0.232 29.542 29.762 0.020 0.000 1.383 164 H HN 0.031 nan 8.280 nan 0.000 0.508 165 L N -0.011 121.181 121.223 -0.052 0.000 2.141 165 L HA -0.105 4.235 4.340 0.001 0.000 0.209 165 L C 2.337 179.198 176.870 -0.015 0.000 1.094 165 L CA 1.414 56.202 54.840 -0.087 0.000 0.763 165 L CB -0.330 41.719 42.059 -0.017 0.000 0.908 165 L HN 0.364 nan 8.230 nan 0.000 0.437 166 E N 0.122 120.339 120.200 0.029 0.000 2.204 166 E HA -0.187 4.164 4.350 0.001 0.000 0.194 166 E C 2.067 178.704 176.600 0.062 0.000 0.989 166 E CA 0.842 57.278 56.400 0.059 0.000 0.824 166 E CB 0.116 29.852 29.700 0.060 0.000 0.756 166 E HN 0.430 nan 8.360 nan 0.000 0.477 167 K N 0.159 120.585 120.400 0.043 0.000 2.167 167 K HA 0.018 4.339 4.320 0.001 0.000 0.203 167 K C 2.291 178.897 176.600 0.010 0.000 1.052 167 K CA 0.742 57.056 56.287 0.045 0.000 0.956 167 K CB 0.191 32.739 32.500 0.079 0.000 0.735 167 K HN -0.062 nan 8.250 nan 0.000 0.451 168 S N 1.084 116.755 115.700 -0.048 0.000 2.343 168 S HA -0.137 4.333 4.470 0.001 0.000 0.219 168 S C 2.123 176.716 174.600 -0.010 0.000 1.033 168 S CA 1.329 59.490 58.200 -0.066 0.000 1.014 168 S CB -0.458 62.658 63.200 -0.141 0.000 0.915 168 S HN 0.001 nan 8.310 nan 0.000 0.435 169 V N 2.245 122.200 119.914 0.069 0.000 2.311 169 V HA -0.329 3.792 4.120 0.001 0.000 0.256 169 V C 2.373 178.566 176.094 0.164 0.000 1.077 169 V CA 2.192 64.624 62.300 0.220 0.000 1.067 169 V CB -0.915 31.073 31.823 0.275 0.000 0.659 169 V HN 0.506 nan 8.190 nan 0.000 0.451 170 E N -0.652 119.606 120.200 0.097 0.000 2.106 170 E HA -0.186 4.164 4.350 0.001 0.000 0.192 170 E C 2.363 178.949 176.600 -0.024 0.000 0.984 170 E CA 0.937 57.367 56.400 0.050 0.000 0.806 170 E CB -0.162 29.573 29.700 0.058 0.000 0.750 170 E HN 0.553 nan 8.360 nan 0.000 0.458 171 K N 0.417 120.794 120.400 -0.039 0.000 2.032 171 K HA -0.162 4.159 4.320 0.001 0.000 0.209 171 K C 2.115 178.628 176.600 -0.145 0.000 1.048 171 K CA 1.221 57.461 56.287 -0.078 0.000 0.927 171 K CB -0.156 32.299 32.500 -0.075 0.000 0.712 171 K HN 0.173 nan 8.250 nan 0.000 0.441 172 I N 0.603 121.044 120.570 -0.215 0.000 2.353 172 I HA -0.182 3.989 4.170 0.001 0.000 0.248 172 I C 2.446 178.361 176.117 -0.336 0.000 1.119 172 I CA 0.791 61.847 61.300 -0.406 0.000 1.417 172 I CB -0.323 37.155 38.000 -0.870 0.000 1.078 172 I HN 0.065 nan 8.210 nan 0.000 0.421 173 A N 0.690 123.341 122.820 -0.281 0.000 1.978 173 A HA -0.232 4.089 4.320 0.001 0.000 0.220 173 A C 1.939 179.380 177.584 -0.239 0.000 1.170 173 A CA 2.029 53.788 52.037 -0.463 0.000 0.636 173 A CB -0.546 18.039 19.000 -0.692 0.000 0.810 173 A HN 0.367 nan 8.150 nan 0.000 0.448 174 D N -0.404 119.904 120.400 -0.153 0.000 2.149 174 D HA -0.124 4.516 4.640 0.001 0.000 0.201 174 D C 2.186 178.427 176.300 -0.097 0.000 0.972 174 D CA 1.274 55.216 54.000 -0.096 0.000 0.835 174 D CB -0.398 40.361 40.800 -0.067 0.000 0.966 174 D HN 0.641 nan 8.370 nan 0.000 0.476 175 Q N 0.134 119.858 119.800 -0.126 0.000 2.050 175 Q HA -0.135 4.206 4.340 0.001 0.000 0.202 175 Q C 2.270 178.212 176.000 -0.096 0.000 0.980 175 Q CA 0.672 56.407 55.803 -0.114 0.000 0.840 175 Q CB -0.184 28.465 28.738 -0.150 0.000 0.898 175 Q HN 0.168 nan 8.270 nan 0.000 0.424 176 L N 1.380 122.536 121.223 -0.111 0.000 2.042 176 L HA -0.195 4.145 4.340 0.001 0.000 0.210 176 L C 2.012 178.857 176.870 -0.041 0.000 1.076 176 L CA 1.839 56.642 54.840 -0.060 0.000 0.749 176 L CB -0.430 41.607 42.059 -0.037 0.000 0.893 176 L HN 0.057 nan 8.230 nan 0.000 0.432 177 E N -0.034 120.133 120.200 -0.055 0.000 2.038 177 E HA -0.199 4.152 4.350 0.001 0.000 0.195 177 E C 2.152 178.736 176.600 -0.026 0.000 1.000 177 E CA 1.217 57.600 56.400 -0.028 0.000 0.803 177 E CB -0.343 29.342 29.700 -0.024 0.000 0.750 177 E HN 0.472 nan 8.360 nan 0.000 0.448 178 E N 0.206 120.383 120.200 -0.037 0.000 2.086 178 E HA -0.200 4.151 4.350 0.001 0.000 0.200 178 E C 2.068 178.650 176.600 -0.029 0.000 1.012 178 E CA 0.669 57.049 56.400 -0.034 0.000 0.812 178 E CB -0.297 29.378 29.700 -0.042 0.000 0.743 178 E HN 0.154 nan 8.360 nan 0.000 0.453 179 L N 1.807 123.012 121.223 -0.029 0.000 1.989 179 L HA -0.176 4.164 4.340 0.001 0.000 0.211 179 L C 1.972 178.835 176.870 -0.011 0.000 1.071 179 L CA 1.537 56.364 54.840 -0.020 0.000 0.749 179 L CB -1.534 40.514 42.059 -0.017 0.000 0.890 179 L HN 0.137 nan 8.230 nan 0.000 0.431 180 N N 0.011 118.709 118.700 -0.004 0.000 2.149 180 N HA -0.193 4.548 4.740 0.001 0.000 0.188 180 N C 1.782 177.291 175.510 -0.001 0.000 1.019 180 N CA 1.086 54.138 53.050 0.003 0.000 0.857 180 N CB -0.054 38.440 38.487 0.011 0.000 0.997 180 N HN 0.414 nan 8.380 nan 0.000 0.426 181 K N 1.014 121.409 120.400 -0.008 0.000 2.026 181 K HA -0.084 4.236 4.320 0.001 0.000 0.208 181 K C 1.924 178.514 176.600 -0.017 0.000 1.048 181 K CA 1.118 57.398 56.287 -0.011 0.000 0.929 181 K CB -0.025 32.465 32.500 -0.016 0.000 0.713 181 K HN 0.309 nan 8.250 nan 0.000 0.439 182 E N 0.797 120.984 120.200 -0.022 0.000 2.072 182 E HA -0.178 4.172 4.350 0.001 0.000 0.191 182 E C 1.972 178.560 176.600 -0.019 0.000 0.985 182 E CA 0.601 56.984 56.400 -0.028 0.000 0.801 182 E CB -0.100 29.580 29.700 -0.032 0.000 0.750 182 E HN 0.073 nan 8.360 nan 0.000 0.452 183 L N 1.304 122.522 121.223 -0.009 0.000 1.976 183 L HA -0.295 4.045 4.340 0.001 0.000 0.223 183 L C 2.291 179.163 176.870 0.003 0.000 1.081 183 L CA 2.292 57.131 54.840 -0.000 0.000 0.784 183 L CB -1.011 41.051 42.059 0.004 0.000 0.896 183 L HN 0.107 nan 8.230 nan 0.000 0.438 184 T N -0.586 113.970 114.554 0.003 0.000 2.620 184 T HA -0.246 4.105 4.350 0.001 0.000 0.267 184 T C 1.653 176.358 174.700 0.008 0.000 1.044 184 T CA 1.684 63.788 62.100 0.007 0.000 1.161 184 T CB -1.228 67.644 68.868 0.006 0.000 0.862 184 T HN 0.646 nan 8.240 nan 0.000 0.438 185 G N 0.425 109.223 108.800 -0.004 0.000 2.422 185 G HA2 -0.120 3.840 3.960 0.001 0.000 0.218 185 G HA3 -0.120 3.840 3.960 0.001 0.000 0.218 185 G C 1.567 176.467 174.900 0.000 0.000 1.146 185 G CA 0.491 45.585 45.100 -0.010 0.000 0.769 185 G HN 0.495 nan 8.290 nan 0.000 0.547 186 I N -0.084 120.486 120.570 -0.001 0.000 2.333 186 I HA -0.089 4.082 4.170 0.001 0.000 0.246 186 I C 2.927 179.071 176.117 0.045 0.000 1.106 186 I CA 0.700 62.011 61.300 0.019 0.000 1.411 186 I CB -0.028 37.974 38.000 0.003 0.000 1.082 186 I HN 0.164 nan 8.210 nan 0.000 0.420 187 Q N 0.162 119.981 119.800 0.032 0.000 2.291 187 Q HA -0.231 4.109 4.340 0.001 0.000 0.206 187 Q C 1.592 177.618 176.000 0.043 0.000 0.976 187 Q CA 0.704 56.527 55.803 0.034 0.000 0.875 187 Q CB -0.187 28.565 28.738 0.024 0.000 0.927 187 Q HN 0.498 nan 8.270 nan 0.000 0.450 188 Q N 0.042 119.872 119.800 0.050 0.000 2.362 188 Q HA -0.049 4.291 4.340 0.001 0.000 0.210 188 Q C 0.506 176.563 176.000 0.093 0.000 0.924 188 Q CA 0.602 56.441 55.803 0.061 0.000 0.982 188 Q CB -0.410 28.363 28.738 0.058 0.000 1.028 188 Q HN 0.545 nan 8.270 nan 0.000 0.482 189 G N 0.543 109.394 108.800 0.086 0.000 2.304 189 G HA2 -0.399 3.562 3.960 0.001 0.000 0.252 189 G HA3 -0.399 3.562 3.960 0.001 0.000 0.252 189 G C 0.416 175.376 174.900 0.101 0.000 1.014 189 G CA 0.312 45.456 45.100 0.073 0.000 0.619 189 G HN 0.566 nan 8.290 nan 0.000 0.525 190 F N 0.931 120.881 119.950 0.001 0.000 2.106 190 F HA -0.019 4.508 4.527 0.001 0.000 0.299 190 F C 1.350 177.151 175.800 0.000 0.000 1.082 190 F CA 2.195 60.195 58.000 0.000 0.000 1.244 190 F CB -0.049 38.951 39.000 -0.000 0.000 0.997 190 F HN 0.273 nan 8.300 nan 0.000 0.486 191 L N -0.099 121.215 121.223 0.152 0.000 2.322 191 L HA 0.393 4.734 4.340 0.001 0.000 0.269 191 L C -2.104 174.783 176.870 0.028 0.000 1.012 191 L CA -2.290 52.606 54.840 0.094 0.000 0.815 191 L CB 0.685 42.836 42.059 0.152 0.000 1.295 191 L HN -0.277 nan 8.230 nan 0.000 0.438 192 P HA 0.013 nan 4.420 nan 0.000 0.266 192 P C -0.271 177.039 177.300 0.016 0.000 1.193 192 P CA -0.275 62.827 63.100 0.004 0.000 0.770 192 P CB 0.629 32.330 31.700 0.001 0.000 0.836 193 K N 1.951 122.357 120.400 0.011 0.000 2.209 193 K HA -0.127 4.194 4.320 0.001 0.000 0.204 193 K C 1.461 178.071 176.600 0.016 0.000 1.048 193 K CA 1.438 57.734 56.287 0.015 0.000 0.940 193 K CB -0.697 31.809 32.500 0.011 0.000 0.729 193 K HN 0.641 nan 8.250 nan 0.000 0.451 194 D N 0.370 120.778 120.400 0.013 0.000 2.144 194 D HA -0.169 4.472 4.640 0.001 0.000 0.200 194 D C 1.901 178.212 176.300 0.017 0.000 0.978 194 D CA 0.769 54.776 54.000 0.013 0.000 0.833 194 D CB -0.305 40.502 40.800 0.010 0.000 0.961 194 D HN 0.052 nan 8.370 nan 0.000 0.470 195 L N 0.576 121.813 121.223 0.023 0.000 2.095 195 L HA -0.060 4.281 4.340 0.001 0.000 0.204 195 L C 2.864 179.757 176.870 0.037 0.000 1.080 195 L CA 1.136 55.994 54.840 0.031 0.000 0.759 195 L CB -0.647 41.436 42.059 0.040 0.000 0.914 195 L HN -0.031 nan 8.230 nan 0.000 0.439 196 Q N -0.950 118.875 119.800 0.042 0.000 2.062 196 Q HA -0.311 4.029 4.340 0.001 0.000 0.209 196 Q C 2.273 178.289 176.000 0.027 0.000 0.996 196 Q CA 2.054 57.881 55.803 0.040 0.000 0.859 196 Q CB -0.304 28.457 28.738 0.039 0.000 0.920 196 Q HN 0.611 nan 8.270 nan 0.000 0.415 197 A N 1.025 123.858 122.820 0.022 0.000 1.873 197 A HA -0.283 4.037 4.320 0.001 0.000 0.218 197 A C 1.839 179.431 177.584 0.013 0.000 1.193 197 A CA 1.871 53.918 52.037 0.016 0.000 0.629 197 A CB -0.722 18.286 19.000 0.013 0.000 0.826 197 A HN 0.430 nan 8.150 nan 0.000 0.447 198 E N -0.675 119.534 120.200 0.014 0.000 2.097 198 E HA -0.195 4.155 4.350 0.001 0.000 0.196 198 E C 2.337 178.942 176.600 0.010 0.000 1.000 198 E CA 1.041 57.448 56.400 0.011 0.000 0.804 198 E CB -0.267 29.441 29.700 0.013 0.000 0.740 198 E HN 0.634 nan 8.360 nan 0.000 0.454 199 A N 0.933 123.761 122.820 0.013 0.000 1.855 199 A HA -0.162 4.158 4.320 0.001 0.000 0.215 199 A C 2.177 179.764 177.584 0.005 0.000 1.191 199 A CA 1.100 53.142 52.037 0.008 0.000 0.613 199 A CB -0.695 18.313 19.000 0.013 0.000 0.829 199 A HN 0.158 nan 8.150 nan 0.000 0.442 200 L N -0.812 120.417 121.223 0.009 0.000 2.127 200 L HA -0.243 4.098 4.340 0.001 0.000 0.211 200 L C 2.546 179.420 176.870 0.005 0.000 1.089 200 L CA 1.059 55.904 54.840 0.008 0.000 0.757 200 L CB -0.696 41.370 42.059 0.011 0.000 0.899 200 L HN 0.474 nan 8.230 nan 0.000 0.434 201 c N -0.359 118.244 118.600 0.006 0.000 2.446 201 c HA -0.076 4.495 4.570 0.001 0.000 0.279 201 c C 2.769 176.860 174.090 0.000 0.000 1.366 201 c CA 0.379 56.711 56.329 0.004 0.000 1.763 201 c CB -0.571 41.942 42.510 0.004 0.000 1.929 201 c HN 0.435 nan 8.230 nan 0.000 0.509 202 K N 0.360 120.760 120.400 -0.001 0.000 2.025 202 K HA -0.106 4.214 4.320 0.001 0.000 0.207 202 K C 1.794 178.389 176.600 -0.009 0.000 1.049 202 K CA 1.080 57.364 56.287 -0.006 0.000 0.933 202 K CB -0.289 32.207 32.500 -0.007 0.000 0.714 202 K HN 0.231 nan 8.250 nan 0.000 0.438 203 L N 1.758 122.977 121.223 -0.008 0.000 2.012 203 L HA -0.234 4.107 4.340 0.001 0.000 0.210 203 L C 2.079 178.946 176.870 -0.006 0.000 1.073 203 L CA 1.895 56.730 54.840 -0.009 0.000 0.748 203 L CB -0.803 41.252 42.059 -0.006 0.000 0.891 203 L HN 0.235 nan 8.230 nan 0.000 0.431 204 D N -0.787 119.613 120.400 -0.001 0.000 2.149 204 D HA -0.276 4.365 4.640 0.001 0.000 0.194 204 D C 2.404 178.704 176.300 0.000 0.000 1.001 204 D CA 1.456 55.457 54.000 0.003 0.000 0.849 204 D CB -0.028 40.775 40.800 0.005 0.000 0.939 204 D HN 0.135 nan 8.370 nan 0.000 0.449 205 R N -0.648 119.850 120.500 -0.004 0.000 2.115 205 R HA 0.054 4.395 4.340 0.001 0.000 0.230 205 R C 2.323 178.615 176.300 -0.014 0.000 1.111 205 R CA 0.873 56.969 56.100 -0.007 0.000 0.976 205 R CB 0.080 30.375 30.300 -0.008 0.000 0.870 205 R HN 0.153 nan 8.270 nan 0.000 0.445 206 R N -0.787 119.702 120.500 -0.018 0.000 2.161 206 R HA 0.021 4.361 4.340 0.001 0.000 0.213 206 R C 2.053 178.334 176.300 -0.031 0.000 1.055 206 R CA 0.664 56.747 56.100 -0.029 0.000 0.996 206 R CB 0.239 30.520 30.300 -0.032 0.000 0.901 206 R HN 0.065 nan 8.270 nan 0.000 0.456 207 V N 1.167 121.072 119.914 -0.015 0.000 2.358 207 V HA -0.221 3.899 4.120 0.001 0.000 0.246 207 V C 1.981 178.078 176.094 0.005 0.000 1.047 207 V CA 1.620 63.919 62.300 -0.001 0.000 1.035 207 V CB -0.338 31.495 31.823 0.015 0.000 0.658 207 V HN 0.227 nan 8.190 nan 0.000 0.452 208 K N 0.364 120.765 120.400 0.003 0.000 2.103 208 K HA -0.165 4.156 4.320 0.001 0.000 0.207 208 K C 2.234 178.829 176.600 -0.008 0.000 1.048 208 K CA 1.547 57.837 56.287 0.005 0.000 0.930 208 K CB -0.392 32.110 32.500 0.003 0.000 0.716 208 K HN 0.498 nan 8.250 nan 0.000 0.444 209 A N 0.325 123.128 122.820 -0.029 0.000 1.968 209 A HA -0.111 4.210 4.320 0.001 0.000 0.217 209 A C 2.111 179.639 177.584 -0.094 0.000 1.169 209 A CA 1.737 53.742 52.037 -0.053 0.000 0.638 209 A CB -0.593 18.372 19.000 -0.058 0.000 0.812 209 A HN 0.226 nan 8.150 nan 0.000 0.446 210 T N 0.425 114.915 114.554 -0.107 0.000 2.732 210 T HA -0.055 4.296 4.350 0.001 0.000 0.261 210 T C 1.818 176.428 174.700 -0.150 0.000 1.040 210 T CA 1.387 63.358 62.100 -0.215 0.000 1.145 210 T CB -0.405 68.373 68.868 -0.150 0.000 0.866 210 T HN 0.415 nan 8.240 nan 0.000 0.427 211 I N 1.115 121.712 120.570 0.045 0.000 2.113 211 I HA -0.242 3.929 4.170 0.001 0.000 0.242 211 I C 2.773 178.953 176.117 0.106 0.000 1.064 211 I CA 1.535 62.928 61.300 0.156 0.000 1.320 211 I CB -0.437 37.625 38.000 0.104 0.000 1.028 211 I HN 0.219 nan 8.210 nan 0.000 0.406 212 E N 1.202 121.419 120.200 0.028 0.000 2.058 212 E HA -0.260 4.090 4.350 0.001 0.000 0.194 212 E C 2.139 178.734 176.600 -0.007 0.000 0.997 212 E CA 1.739 58.147 56.400 0.012 0.000 0.801 212 E CB -0.233 29.461 29.700 -0.010 0.000 0.746 212 E HN 0.443 nan 8.360 nan 0.000 0.450 213 Q N -0.958 118.792 119.800 -0.084 0.000 2.096 213 Q HA -0.150 4.191 4.340 0.001 0.000 0.204 213 Q C 2.258 178.207 176.000 -0.084 0.000 0.982 213 Q CA 1.766 57.487 55.803 -0.136 0.000 0.850 213 Q CB -0.325 28.258 28.738 -0.258 0.000 0.901 213 Q HN 0.369 nan 8.270 nan 0.000 0.422 214 F N -0.015 119.938 119.950 0.004 0.000 2.095 214 F HA -0.287 4.241 4.527 0.000 0.000 0.298 214 F C 2.419 178.233 175.800 0.023 0.000 1.104 214 F CA 0.484 58.499 58.000 0.026 0.000 1.232 214 F CB -0.164 38.868 39.000 0.054 0.000 0.987 214 F HN 0.130 nan 8.300 nan 0.000 0.475 215 M N 0.299 120.025 119.600 0.210 0.000 2.106 215 M HA -0.256 4.225 4.480 0.001 0.000 0.259 215 M C 2.025 178.370 176.300 0.076 0.000 1.068 215 M CA 1.794 57.162 55.300 0.114 0.000 1.100 215 M CB -1.166 31.483 32.600 0.082 0.000 1.351 215 M HN 0.124 nan 8.290 nan 0.000 0.404 216 K N -0.059 120.374 120.400 0.055 0.000 2.057 216 K HA -0.122 4.199 4.320 0.001 0.000 0.207 216 K C 1.978 178.601 176.600 0.038 0.000 1.049 216 K CA 0.988 57.294 56.287 0.033 0.000 0.931 216 K CB -0.114 32.391 32.500 0.009 0.000 0.714 216 K HN 0.191 nan 8.250 nan 0.000 0.440 217 I N 1.622 122.227 120.570 0.057 0.000 2.118 217 I HA -0.316 3.854 4.170 0.001 0.000 0.241 217 I C 2.312 178.467 176.117 0.064 0.000 1.070 217 I CA 1.618 62.956 61.300 0.064 0.000 1.327 217 I CB -1.182 36.887 38.000 0.115 0.000 1.034 217 I HN 0.215 nan 8.210 nan 0.000 0.405 218 L N 0.321 121.593 121.223 0.082 0.000 2.051 218 L HA -0.262 4.079 4.340 0.001 0.000 0.214 218 L C 2.499 179.392 176.870 0.039 0.000 1.076 218 L CA 1.643 56.516 54.840 0.055 0.000 0.758 218 L CB -0.732 41.359 42.059 0.053 0.000 0.890 218 L HN 0.323 nan 8.230 nan 0.000 0.433 219 E N -0.395 119.828 120.200 0.038 0.000 2.153 219 E HA -0.263 4.088 4.350 0.001 0.000 0.194 219 E C 2.062 178.677 176.600 0.025 0.000 0.988 219 E CA 1.291 57.708 56.400 0.028 0.000 0.811 219 E CB 0.048 29.763 29.700 0.026 0.000 0.746 219 E HN 0.502 nan 8.360 nan 0.000 0.466 220 E N 0.894 121.110 120.200 0.027 0.000 2.122 220 E HA -0.086 4.264 4.350 0.001 0.000 0.190 220 E C 1.958 178.575 176.600 0.028 0.000 0.977 220 E CA 0.385 56.800 56.400 0.025 0.000 0.820 220 E CB 0.013 29.726 29.700 0.022 0.000 0.770 220 E HN 0.157 nan 8.360 nan 0.000 0.462 221 I N 1.749 122.337 120.570 0.030 0.000 2.194 221 I HA -0.273 3.897 4.170 0.001 0.000 0.246 221 I C 1.245 177.377 176.117 0.025 0.000 1.093 221 I CA 1.309 62.627 61.300 0.030 0.000 1.355 221 I CB -0.327 37.691 38.000 0.030 0.000 1.046 221 I HN 0.121 nan 8.210 nan 0.000 0.413 222 D N 0.265 120.678 120.400 0.022 0.000 2.371 222 D HA -0.071 4.570 4.640 0.001 0.000 0.234 222 D C 1.943 178.253 176.300 0.016 0.000 1.049 222 D CA 1.165 55.175 54.000 0.017 0.000 0.907 222 D CB -0.093 40.716 40.800 0.015 0.000 0.891 222 D HN 0.480 nan 8.370 nan 0.000 0.531 223 T N -2.827 111.739 114.554 0.019 0.000 3.044 223 T HA 0.156 4.507 4.350 0.001 0.000 0.250 223 T C 1.067 175.778 174.700 0.019 0.000 1.081 223 T CA -0.272 61.839 62.100 0.018 0.000 1.040 223 T CB 0.265 69.146 68.868 0.022 0.000 0.962 223 T HN -0.020 nan 8.240 nan 0.000 0.506 224 L N 2.053 123.290 121.223 0.024 0.000 2.397 224 L HA 0.414 4.755 4.340 0.001 0.000 0.271 224 L C -0.128 176.751 176.870 0.015 0.000 1.148 224 L CA -0.680 54.177 54.840 0.028 0.000 0.825 224 L CB 0.720 42.803 42.059 0.041 0.000 1.117 224 L HN 0.189 nan 8.230 nan 0.000 0.456 225 I N 5.151 125.724 120.570 0.006 0.000 2.420 225 I HA 0.339 4.510 4.170 0.001 0.000 0.282 225 I C -0.358 175.729 176.117 -0.050 0.000 1.019 225 I CA -0.226 61.060 61.300 -0.023 0.000 1.130 225 I CB 1.644 39.623 38.000 -0.036 0.000 1.262 225 I HN 0.446 nan 8.210 nan 0.000 0.454 226 L N 7.835 129.028 121.223 -0.050 0.000 2.298 226 L HA 0.448 4.789 4.340 0.001 0.000 0.284 226 L C -2.162 174.603 176.870 -0.175 0.000 1.013 226 L CA -1.709 53.086 54.840 -0.074 0.000 0.824 226 L CB 1.490 43.589 42.059 0.067 0.000 1.221 226 L HN 0.241 nan 8.230 nan 0.000 0.418 227 P HA -0.036 nan 4.420 nan 0.000 0.267 227 P C 0.715 177.929 177.300 -0.144 0.000 1.201 227 P CA -0.093 62.794 63.100 -0.354 0.000 0.775 227 P CB 0.792 32.111 31.700 -0.635 0.000 0.854 228 E N 1.953 122.110 120.200 -0.071 0.000 2.130 228 E HA -0.279 4.072 4.350 0.001 0.000 0.196 228 E C 1.058 177.689 176.600 0.052 0.000 0.998 228 E CA 1.778 58.176 56.400 -0.004 0.000 0.806 228 E CB -0.205 29.490 29.700 -0.009 0.000 0.738 228 E HN 0.541 nan 8.360 nan 0.000 0.459 229 N N -0.651 118.092 118.700 0.071 0.000 2.550 229 N HA -0.111 4.630 4.740 0.001 0.000 0.186 229 N C 0.386 176.098 175.510 0.337 0.000 1.110 229 N CA 0.490 53.635 53.050 0.158 0.000 0.912 229 N CB -0.324 38.247 38.487 0.141 0.000 0.968 229 N HN 0.077 nan 8.380 nan 0.000 0.448 230 F N 0.119 120.071 119.950 0.002 0.000 2.660 230 F HA 0.332 4.859 4.527 0.001 0.000 0.342 230 F C 1.939 177.740 175.800 0.002 0.000 1.195 230 F CA -0.899 57.103 58.000 0.003 0.000 1.300 230 F CB 0.169 39.171 39.000 0.004 0.000 1.616 230 F HN 0.244 nan 8.300 nan 0.000 0.592 231 K N -0.078 120.413 120.400 0.152 0.000 2.057 231 K HA -0.192 4.129 4.320 0.001 0.000 0.207 231 K C 1.451 178.084 176.600 0.054 0.000 1.049 231 K CA 2.021 58.357 56.287 0.082 0.000 0.931 231 K CB -0.575 31.957 32.500 0.054 0.000 0.714 231 K HN 0.240 nan 8.250 nan 0.000 0.440 232 D N 0.125 120.542 120.400 0.029 0.000 2.097 232 D HA -0.076 4.564 4.640 0.001 0.000 0.195 232 D C 2.256 178.566 176.300 0.017 0.000 0.989 232 D CA 1.728 55.730 54.000 0.004 0.000 0.827 232 D CB -0.183 40.599 40.800 -0.030 0.000 0.966 232 D HN 0.406 nan 8.370 nan 0.000 0.456 233 S N 0.087 115.808 115.700 0.035 0.000 2.368 233 S HA -0.098 4.373 4.470 0.001 0.000 0.225 233 S C 1.895 176.538 174.600 0.073 0.000 1.030 233 S CA 0.820 59.058 58.200 0.064 0.000 0.999 233 S CB -0.039 63.241 63.200 0.132 0.000 0.844 233 S HN 0.242 nan 8.310 nan 0.000 0.459 234 R N 0.653 121.205 120.500 0.087 0.000 2.092 234 R HA 0.068 4.408 4.340 0.001 0.000 0.231 234 R C 2.324 178.646 176.300 0.036 0.000 1.119 234 R CA 0.868 57.006 56.100 0.063 0.000 0.970 234 R CB -0.444 29.894 30.300 0.064 0.000 0.864 234 R HN 0.323 nan 8.270 nan 0.000 0.440 235 L N 1.096 122.338 121.223 0.031 0.000 2.027 235 L HA -0.200 4.141 4.340 0.001 0.000 0.206 235 L C 2.533 179.409 176.870 0.010 0.000 1.074 235 L CA 1.505 56.355 54.840 0.015 0.000 0.745 235 L CB -0.200 41.865 42.059 0.011 0.000 0.898 235 L HN 0.122 nan 8.230 nan 0.000 0.433 236 K N -0.276 120.133 120.400 0.015 0.000 2.044 236 K HA -0.290 4.030 4.320 0.001 0.000 0.210 236 K C 2.299 178.909 176.600 0.016 0.000 1.049 236 K CA 1.772 58.068 56.287 0.014 0.000 0.927 236 K CB -0.143 32.368 32.500 0.019 0.000 0.713 236 K HN 0.172 nan 8.250 nan 0.000 0.443 237 R N 0.745 121.260 120.500 0.025 0.000 2.094 237 R HA -0.230 4.111 4.340 0.001 0.000 0.239 237 R C 2.188 178.493 176.300 0.008 0.000 1.137 237 R CA 2.200 58.314 56.100 0.023 0.000 0.943 237 R CB -0.145 30.174 30.300 0.032 0.000 0.850 237 R HN -0.044 nan 8.270 nan 0.000 0.433 238 K N -0.415 119.987 120.400 0.003 0.000 2.062 238 K HA 0.002 4.322 4.320 0.001 0.000 0.205 238 K C 1.889 178.473 176.600 -0.026 0.000 1.051 238 K CA 1.602 57.883 56.287 -0.011 0.000 0.941 238 K CB -0.739 31.756 32.500 -0.008 0.000 0.719 238 K HN 0.322 nan 8.250 nan 0.000 0.440 239 G N 1.352 110.138 108.800 -0.023 0.000 2.529 239 G HA2 -0.298 3.663 3.960 0.001 0.000 0.219 239 G HA3 -0.298 3.663 3.960 0.001 0.000 0.219 239 G C 1.434 176.303 174.900 -0.052 0.000 1.177 239 G CA 1.266 46.344 45.100 -0.038 0.000 0.773 239 G HN 0.328 nan 8.290 nan 0.000 0.573 240 L N 0.649 121.855 121.223 -0.027 0.000 2.017 240 L HA -0.045 4.295 4.340 0.001 0.000 0.208 240 L C 3.069 179.915 176.870 -0.040 0.000 1.073 240 L CA 1.500 56.328 54.840 -0.020 0.000 0.745 240 L CB -0.615 41.452 42.059 0.014 0.000 0.894 240 L HN 0.110 nan 8.230 nan 0.000 0.432 241 V N 0.021 119.916 119.914 -0.032 0.000 2.278 241 V HA -0.373 3.747 4.120 0.001 0.000 0.251 241 V C 2.644 178.685 176.094 -0.090 0.000 1.062 241 V CA 2.234 64.508 62.300 -0.043 0.000 1.038 241 V CB -0.822 30.985 31.823 -0.025 0.000 0.646 241 V HN 0.468 nan 8.190 nan 0.000 0.447 242 K N -0.350 119.990 120.400 -0.099 0.000 2.103 242 K HA -0.132 4.189 4.320 0.001 0.000 0.204 242 K C 2.227 178.693 176.600 -0.224 0.000 1.052 242 K CA 0.877 57.084 56.287 -0.133 0.000 0.945 242 K CB -0.237 32.202 32.500 -0.103 0.000 0.722 242 K HN 0.418 nan 8.250 nan 0.000 0.443 243 K N 0.941 121.187 120.400 -0.257 0.000 1.987 243 K HA -0.166 4.154 4.320 0.001 0.000 0.216 243 K C 2.157 178.374 176.600 -0.637 0.000 1.051 243 K CA 1.738 57.741 56.287 -0.474 0.000 0.942 243 K CB -0.354 31.944 32.500 -0.336 0.000 0.722 243 K HN -0.096 nan 8.250 nan 0.000 0.444 244 V N 1.662 121.371 119.914 -0.341 0.000 2.324 244 V HA -0.319 3.801 4.120 0.001 0.000 0.250 244 V C 2.402 178.275 176.094 -0.367 0.000 1.060 244 V CA 1.876 63.969 62.300 -0.344 0.000 1.042 244 V CB -0.567 31.169 31.823 -0.146 0.000 0.650 244 V HN 0.421 nan 8.190 nan 0.000 0.450 245 Q N -0.521 119.132 119.800 -0.245 0.000 2.084 245 Q HA -0.173 4.168 4.340 0.001 0.000 0.202 245 Q C 2.487 178.378 176.000 -0.181 0.000 0.978 245 Q CA 1.701 57.400 55.803 -0.174 0.000 0.844 245 Q CB -0.413 28.254 28.738 -0.118 0.000 0.898 245 Q HN 0.693 nan 8.270 nan 0.000 0.426 246 A N 0.801 123.470 122.820 -0.251 0.000 1.865 246 A HA -0.194 4.126 4.320 0.001 0.000 0.217 246 A C 1.873 179.360 177.584 -0.161 0.000 1.191 246 A CA 1.292 53.192 52.037 -0.229 0.000 0.623 246 A CB -1.117 17.697 19.000 -0.311 0.000 0.826 246 A HN 0.380 nan 8.150 nan 0.000 0.444 247 F N -0.189 119.614 119.950 -0.246 0.000 2.120 247 F HA -0.239 4.289 4.527 0.000 0.000 0.300 247 F C 2.215 177.872 175.800 -0.238 0.000 1.095 247 F CA 0.977 58.797 58.000 -0.300 0.000 1.249 247 F CB -0.342 38.227 39.000 -0.718 0.000 0.995 247 F HN 0.144 nan 8.300 nan 0.000 0.480 248 L N -0.342 120.818 121.223 -0.105 0.000 2.083 248 L HA -0.247 4.093 4.340 0.001 0.000 0.209 248 L C 2.748 179.637 176.870 0.031 0.000 1.083 248 L CA 0.990 55.826 54.840 -0.008 0.000 0.752 248 L CB -0.820 41.221 42.059 -0.029 0.000 0.899 248 L HN 0.140 nan 8.230 nan 0.000 0.433 249 A N -0.210 122.613 122.820 0.004 0.000 1.877 249 A HA -0.236 4.084 4.320 0.001 0.000 0.216 249 A C 2.134 179.741 177.584 0.038 0.000 1.186 249 A CA 1.660 53.705 52.037 0.013 0.000 0.620 249 A CB -0.491 18.503 19.000 -0.010 0.000 0.822 249 A HN 0.428 nan 8.150 nan 0.000 0.443 250 E N -0.655 119.582 120.200 0.061 0.000 2.086 250 E HA -0.280 4.071 4.350 0.001 0.000 0.205 250 E C 2.165 178.816 176.600 0.084 0.000 1.027 250 E CA 1.714 58.165 56.400 0.085 0.000 0.830 250 E CB -0.505 29.280 29.700 0.141 0.000 0.751 250 E HN 0.715 nan 8.360 nan 0.000 0.456 251 C N 1.064 120.429 119.300 0.109 0.000 2.413 251 C HA -0.146 4.315 4.460 0.001 0.000 0.277 251 C C 2.297 177.327 174.990 0.067 0.000 1.228 251 C CA 0.658 59.737 59.018 0.101 0.000 1.731 251 C CB -0.869 26.959 27.740 0.147 0.000 2.042 251 C HN 0.456 nan 8.230 nan 0.000 0.468 252 D N 0.319 120.754 120.400 0.058 0.000 2.117 252 D HA -0.100 4.540 4.640 0.001 0.000 0.197 252 D C 2.190 178.510 176.300 0.033 0.000 0.987 252 D CA 1.601 55.626 54.000 0.041 0.000 0.829 252 D CB -0.771 40.049 40.800 0.033 0.000 0.961 252 D HN 0.421 nan 8.370 nan 0.000 0.460 253 T N 0.944 115.518 114.554 0.033 0.000 2.624 253 T HA -0.159 4.192 4.350 0.001 0.000 0.268 253 T C 2.196 176.912 174.700 0.027 0.000 1.041 253 T CA 1.417 63.533 62.100 0.028 0.000 1.159 253 T CB -0.433 68.452 68.868 0.029 0.000 0.863 253 T HN -0.035 nan 8.240 nan 0.000 0.434 254 V N 1.401 121.334 119.914 0.032 0.000 2.216 254 V HA -0.149 3.972 4.120 0.001 0.000 0.243 254 V C 2.613 178.722 176.094 0.024 0.000 1.044 254 V CA 1.736 64.052 62.300 0.027 0.000 0.995 254 V CB -0.666 31.174 31.823 0.029 0.000 0.633 254 V HN 0.419 nan 8.190 nan 0.000 0.446 255 E N -0.036 120.180 120.200 0.027 0.000 2.169 255 E HA -0.337 4.013 4.350 0.001 0.000 0.202 255 E C 2.232 178.843 176.600 0.019 0.000 1.016 255 E CA 2.113 58.527 56.400 0.023 0.000 0.817 255 E CB -0.161 29.556 29.700 0.027 0.000 0.736 255 E HN 0.623 nan 8.360 nan 0.000 0.462 256 Q N -0.020 119.792 119.800 0.020 0.000 2.291 256 Q HA -0.080 4.260 4.340 0.001 0.000 0.206 256 Q C 1.576 177.584 176.000 0.014 0.000 0.976 256 Q CA 1.407 57.220 55.803 0.017 0.000 0.875 256 Q CB 0.136 28.884 28.738 0.017 0.000 0.927 256 Q HN 0.321 nan 8.270 nan 0.000 0.450 257 N N -0.324 118.385 118.700 0.015 0.000 2.436 257 N HA 0.074 4.814 4.740 0.001 0.000 0.178 257 N C 0.750 176.267 175.510 0.012 0.000 1.026 257 N CA 0.470 53.528 53.050 0.013 0.000 0.880 257 N CB 0.144 38.639 38.487 0.014 0.000 1.061 257 N HN 0.336 nan 8.380 nan 0.000 0.434 258 I N -1.480 119.098 120.570 0.013 0.000 2.488 258 I HA 0.367 4.538 4.170 0.001 0.000 0.299 258 I C 0.329 176.453 176.117 0.011 0.000 0.984 258 I CA -0.902 60.405 61.300 0.012 0.000 1.250 258 I CB 1.563 39.570 38.000 0.011 0.000 1.389 258 I HN 0.038 nan 8.210 nan 0.000 0.488 259 c N 4.029 122.635 118.600 0.010 0.000 2.446 259 c HA -0.151 4.419 4.570 0.001 0.000 0.260 259 c C 0.123 174.217 174.090 0.008 0.000 0.988 259 c CA 0.661 56.995 56.329 0.009 0.000 2.824 259 c CB -2.232 40.282 42.510 0.008 0.000 1.663 259 c HN 1.025 nan 8.230 nan 0.000 0.369 260 Q N 0.000 119.805 119.800 0.008 0.000 2.315 260 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 260 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 260 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 260 Q HN 0.000 nan 8.270 nan 0.000 0.481