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 1ze3_1_H DATA FIRST_RESID 158 DATA SEQUENCE TGGcDVSARD VTVTLPDYPG SVPIPLTVYc AKSQNLGYYL SGTTADAGNS DATA SEQUENCE IFTNTASFSP AQGVGVQLTR NGTIIPANNT VSLGAVGTSA VSLGLTANYA DATA SEQUENCE RTGGQVTAGN VQSIIGVTFV YQ 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 158 T HA 0.000 nan 4.350 nan 0.000 0.228 158 T C 0.000 174.660 174.700 -0.067 0.000 1.109 158 T CA 0.000 62.077 62.100 -0.038 0.000 1.349 158 T CB 0.000 68.852 68.868 -0.027 0.000 0.612 159 G N -0.600 108.149 108.800 -0.086 0.000 2.509 159 G HA2 0.656 4.615 3.960 -0.002 0.000 0.269 159 G HA3 0.656 4.615 3.960 -0.002 0.000 0.269 159 G C 0.602 175.393 174.900 -0.181 0.000 1.416 159 G CA -0.377 44.644 45.100 -0.133 0.000 1.052 159 G HN 1.109 nan 8.290 nan 0.000 0.542 160 G N -1.991 106.653 108.800 -0.260 0.000 2.651 160 G HA2 0.388 4.347 3.960 -0.002 0.000 0.260 160 G HA3 0.388 4.347 3.960 -0.002 0.000 0.260 160 G C 0.212 175.012 174.900 -0.167 0.000 1.216 160 G CA -0.160 44.743 45.100 -0.329 0.000 0.913 160 G HN 0.758 nan 8.290 nan 0.000 0.535 161 c N -1.013 117.559 118.600 -0.046 0.000 2.470 161 c HA 0.588 5.157 4.570 -0.002 0.000 0.350 161 c C 0.264 174.154 174.090 -0.333 0.000 1.341 161 c CA -0.231 55.961 56.329 -0.229 0.000 2.440 161 c CB 1.136 43.531 42.510 -0.193 0.000 2.295 161 c HN 0.777 nan 8.230 nan 0.000 0.645 162 D N -0.799 119.302 120.400 -0.499 0.000 2.780 162 D HA 0.543 5.182 4.640 -0.002 0.000 0.242 162 D C -1.192 174.973 176.300 -0.225 0.000 1.135 162 D CA -0.194 53.597 54.000 -0.348 0.000 0.859 162 D CB 1.649 42.266 40.800 -0.306 0.000 1.530 162 D HN 0.256 nan 8.370 nan 0.000 0.493 163 V N 2.582 122.395 119.914 -0.168 0.000 2.439 163 V HA 0.536 4.655 4.120 -0.002 0.000 0.282 163 V C 0.028 176.118 176.094 -0.006 0.000 1.039 163 V CA -0.409 61.831 62.300 -0.101 0.000 0.913 163 V CB 1.523 33.267 31.823 -0.132 0.000 0.983 163 V HN 0.608 nan 8.190 nan 0.000 0.460 164 S N 3.056 118.775 115.700 0.031 0.000 2.501 164 S HA 0.910 5.379 4.470 -0.002 0.000 0.301 164 S C -0.187 174.414 174.600 0.001 0.000 1.096 164 S CA -0.411 57.806 58.200 0.029 0.000 1.063 164 S CB 1.834 65.058 63.200 0.040 0.000 1.042 164 S HN 1.109 nan 8.310 nan 0.000 0.494 165 A N 1.496 124.312 122.820 -0.007 0.000 2.587 165 A HA 0.720 5.039 4.320 -0.002 0.000 0.293 165 A C 0.455 178.030 177.584 -0.015 0.000 1.087 165 A CA -0.726 51.302 52.037 -0.015 0.000 0.692 165 A CB 1.114 20.101 19.000 -0.022 0.000 1.291 165 A HN 0.662 nan 8.150 nan 0.000 0.407 166 R N 0.491 120.981 120.500 -0.016 0.000 2.096 166 R HA -0.004 4.335 4.340 -0.002 0.000 0.235 166 R C -0.490 175.802 176.300 -0.014 0.000 1.127 166 R CA 2.387 58.478 56.100 -0.014 0.000 0.968 166 R CB 0.125 30.417 30.300 -0.014 0.000 0.861 166 R HN 0.751 nan 8.270 nan 0.000 0.440 167 D N -2.233 118.157 120.400 -0.017 0.000 2.625 167 D HA -0.009 4.630 4.640 -0.002 0.000 0.203 167 D C 0.376 176.662 176.300 -0.023 0.000 1.230 167 D CA 0.143 54.132 54.000 -0.018 0.000 0.784 167 D CB 1.433 42.224 40.800 -0.015 0.000 1.936 167 D HN -0.116 nan 8.370 nan 0.000 0.522 168 V N 0.656 120.556 119.914 -0.024 0.000 3.305 168 V HA 0.193 4.312 4.120 -0.002 0.000 0.269 168 V C 0.800 176.874 176.094 -0.033 0.000 1.157 168 V CA 0.835 63.115 62.300 -0.032 0.000 1.157 168 V CB -0.463 31.342 31.823 -0.030 0.000 0.772 168 V HN 0.489 nan 8.190 nan 0.000 0.498 169 T N 2.184 116.723 114.554 -0.025 0.000 2.929 169 T HA 0.541 4.890 4.350 -0.002 0.000 0.331 169 T C -0.282 174.405 174.700 -0.021 0.000 1.120 169 T CA -0.149 61.938 62.100 -0.022 0.000 0.973 169 T CB 1.115 69.974 68.868 -0.014 0.000 1.036 169 T HN 0.178 nan 8.240 nan 0.000 0.502 170 V N 4.387 124.284 119.914 -0.028 0.000 2.406 170 V HA 0.253 4.372 4.120 -0.002 0.000 0.272 170 V C 0.819 176.903 176.094 -0.017 0.000 1.043 170 V CA -0.599 61.685 62.300 -0.027 0.000 0.915 170 V CB 1.059 32.857 31.823 -0.042 0.000 0.988 170 V HN 0.786 nan 8.190 nan 0.000 0.466 171 T N 7.491 122.041 114.554 -0.007 0.000 2.723 171 T HA 0.456 4.805 4.350 -0.002 0.000 0.297 171 T C 0.085 174.793 174.700 0.013 0.000 0.925 171 T CA -0.105 62.000 62.100 0.008 0.000 1.030 171 T CB 0.027 68.901 68.868 0.010 0.000 0.905 171 T HN 0.342 nan 8.240 nan 0.000 0.502 172 L N 6.054 127.292 121.223 0.026 0.000 2.418 172 L HA 0.418 4.757 4.340 -0.002 0.000 0.265 172 L C -1.340 175.598 176.870 0.114 0.000 1.143 172 L CA -2.001 52.861 54.840 0.036 0.000 0.809 172 L CB 0.101 42.159 42.059 -0.002 0.000 1.124 172 L HN 0.398 nan 8.230 nan 0.000 0.456 173 P HA 0.129 nan 4.420 nan 0.000 0.274 173 P C -1.152 176.308 177.300 0.268 0.000 1.246 173 P CA -0.603 62.593 63.100 0.160 0.000 0.795 173 P CB 0.618 32.397 31.700 0.131 0.000 1.006 174 D N -0.023 120.471 120.400 0.157 0.000 2.400 174 D HA -0.008 4.631 4.640 -0.002 0.000 0.238 174 D C -0.069 176.278 176.300 0.077 0.000 1.157 174 D CA 0.396 54.463 54.000 0.112 0.000 0.889 174 D CB -0.092 40.733 40.800 0.041 0.000 1.199 174 D HN 0.315 nan 8.370 nan 0.000 0.436 175 Y N 2.869 122.988 120.300 -0.301 0.000 2.425 175 Y HA 0.244 4.792 4.550 -0.002 0.000 0.331 175 Y C -1.935 173.848 175.900 -0.195 0.000 1.157 175 Y CA -1.515 56.279 58.100 -0.510 0.000 1.372 175 Y CB 0.327 38.269 38.460 -0.864 0.000 1.253 175 Y HN 0.201 nan 8.280 nan 0.000 0.536 176 P HA 0.660 nan 4.420 nan 0.000 0.286 176 P C -0.900 176.333 177.300 -0.111 0.000 1.261 176 P CA -0.320 62.379 63.100 -0.669 0.000 0.821 176 P CB 1.924 33.179 31.700 -0.741 0.000 1.013 177 G N -0.110 108.777 108.800 0.144 0.000 2.377 177 G HA2 0.461 4.420 3.960 -0.002 0.000 0.297 177 G HA3 0.461 4.420 3.960 -0.002 0.000 0.297 177 G C -1.691 173.335 174.900 0.209 0.000 1.547 177 G CA -0.458 44.738 45.100 0.159 0.000 0.833 177 G HN 0.504 nan 8.290 nan 0.000 0.583 178 S N -1.643 114.118 115.700 0.102 0.000 2.595 178 S HA 0.880 5.349 4.470 -0.002 0.000 0.281 178 S C -1.175 173.441 174.600 0.027 0.000 1.117 178 S CA -0.685 57.546 58.200 0.052 0.000 0.873 178 S CB 2.108 65.336 63.200 0.046 0.000 1.108 178 S HN 1.664 nan 8.310 nan 0.000 0.477 179 V N 2.541 122.455 119.914 0.000 0.000 2.924 179 V HA 0.530 4.649 4.120 -0.002 0.000 0.300 179 V C -2.917 173.172 176.094 -0.009 0.000 1.227 179 V CA -2.053 60.246 62.300 -0.001 0.000 0.954 179 V CB 2.356 34.177 31.823 -0.003 0.000 1.055 179 V HN 0.657 nan 8.190 nan 0.000 0.429 180 P HA 0.398 nan 4.420 nan 0.000 0.272 180 P C -0.803 176.490 177.300 -0.011 0.000 1.223 180 P CA 0.077 63.175 63.100 -0.002 0.000 0.784 180 P CB 0.475 32.176 31.700 0.003 0.000 0.923 181 I N 4.208 124.770 120.570 -0.014 0.000 2.330 181 I HA 0.234 4.403 4.170 -0.002 0.000 0.286 181 I C -2.110 173.995 176.117 -0.020 0.000 1.025 181 I CA -2.322 58.963 61.300 -0.024 0.000 1.197 181 I CB 1.285 39.263 38.000 -0.037 0.000 1.358 181 I HN 0.105 nan 8.210 nan 0.000 0.467 182 P HA 0.205 nan 4.420 nan 0.000 0.268 182 P C -1.007 176.282 177.300 -0.019 0.000 1.282 182 P CA -0.055 63.037 63.100 -0.014 0.000 0.880 182 P CB 0.335 32.027 31.700 -0.012 0.000 0.971 183 L N 4.228 125.440 121.223 -0.019 0.000 2.562 183 L HA 0.550 4.889 4.340 -0.002 0.000 0.266 183 L C -0.324 176.539 176.870 -0.012 0.000 0.949 183 L CA 0.048 54.873 54.840 -0.026 0.000 0.879 183 L CB 1.883 43.910 42.059 -0.053 0.000 1.278 183 L HN 0.372 nan 8.230 nan 0.000 0.404 184 T N 1.397 115.952 114.554 0.003 0.000 2.864 184 T HA 0.873 5.222 4.350 -0.002 0.000 0.289 184 T C -1.167 173.556 174.700 0.038 0.000 1.082 184 T CA -0.792 61.325 62.100 0.029 0.000 1.009 184 T CB 1.842 70.730 68.868 0.034 0.000 1.234 184 T HN 0.646 nan 8.240 nan 0.000 0.526 185 V N 1.793 121.746 119.914 0.065 0.000 2.888 185 V HA 0.824 4.943 4.120 -0.002 0.000 0.309 185 V C -2.116 174.055 176.094 0.129 0.000 1.114 185 V CA -0.927 61.388 62.300 0.025 0.000 0.940 185 V CB 1.811 33.574 31.823 -0.100 0.000 1.021 185 V HN 1.211 nan 8.190 nan 0.000 0.426 186 Y N 3.882 124.140 120.300 -0.070 0.000 2.588 186 Y HA 0.912 5.461 4.550 -0.001 0.000 0.343 186 Y C -0.791 175.088 175.900 -0.036 0.000 1.065 186 Y CA -1.387 56.691 58.100 -0.036 0.000 1.038 186 Y CB 1.283 39.727 38.460 -0.027 0.000 1.297 186 Y HN 0.660 nan 8.280 nan 0.000 0.467 187 c N 1.341 119.892 118.600 -0.082 0.000 2.707 187 c HA 0.793 5.362 4.570 -0.002 0.000 0.313 187 c C 1.432 175.506 174.090 -0.027 0.000 1.209 187 c CA -0.062 56.176 56.329 -0.151 0.000 1.635 187 c CB 1.450 43.938 42.510 -0.037 0.000 2.206 187 c HN 1.133 nan 8.230 nan 0.000 0.485 188 A N 0.932 123.718 122.820 -0.055 0.000 1.968 188 A HA 0.012 4.331 4.320 -0.002 0.000 0.217 188 A C 0.956 178.556 177.584 0.028 0.000 1.169 188 A CA 1.448 53.495 52.037 0.017 0.000 0.638 188 A CB -0.027 18.967 19.000 -0.010 0.000 0.812 188 A HN 0.766 nan 8.150 nan 0.000 0.446 189 K N 0.611 121.021 120.400 0.016 0.000 2.376 189 K HA 0.378 4.697 4.320 -0.002 0.000 0.257 189 K C -0.747 175.874 176.600 0.035 0.000 0.939 189 K CA -0.326 55.977 56.287 0.025 0.000 0.809 189 K CB 1.476 33.987 32.500 0.019 0.000 1.121 189 K HN 0.121 nan 8.250 nan 0.000 0.425 190 S N 3.284 119.007 115.700 0.038 0.000 2.537 190 S HA -0.012 4.457 4.470 -0.002 0.000 0.286 190 S C -0.745 173.880 174.600 0.042 0.000 1.299 190 S CA 0.195 58.419 58.200 0.041 0.000 1.067 190 S CB 0.133 63.355 63.200 0.037 0.000 0.864 190 S HN 0.652 nan 8.310 nan 0.000 0.494 191 Q N 3.551 123.378 119.800 0.045 0.000 2.527 191 Q HA 0.404 4.743 4.340 -0.002 0.000 0.280 191 Q C -1.617 174.409 176.000 0.042 0.000 0.977 191 Q CA -1.153 54.678 55.803 0.047 0.000 0.837 191 Q CB 0.536 29.313 28.738 0.065 0.000 1.454 191 Q HN 0.506 nan 8.270 nan 0.000 0.387 192 N N 1.180 119.901 118.700 0.036 0.000 2.497 192 N HA 0.394 5.133 4.740 -0.002 0.000 0.268 192 N C -1.203 174.321 175.510 0.024 0.000 1.171 192 N CA 0.053 53.121 53.050 0.030 0.000 0.948 192 N CB 0.919 39.419 38.487 0.022 0.000 1.069 192 N HN 0.525 nan 8.380 nan 0.000 0.460 193 L N 0.842 122.088 121.223 0.038 0.000 2.371 193 L HA 0.811 5.150 4.340 -0.002 0.000 0.262 193 L C -0.039 176.871 176.870 0.066 0.000 1.006 193 L CA -0.461 54.409 54.840 0.051 0.000 0.818 193 L CB 2.139 44.259 42.059 0.101 0.000 1.354 193 L HN 0.593 nan 8.230 nan 0.000 0.415 194 G N 1.161 109.985 108.800 0.040 0.000 2.684 194 G HA2 0.616 4.575 3.960 -0.002 0.000 0.290 194 G HA3 0.616 4.575 3.960 -0.002 0.000 0.290 194 G C -2.218 172.557 174.900 -0.207 0.000 1.425 194 G CA -0.272 44.788 45.100 -0.066 0.000 0.822 194 G HN 0.815 nan 8.290 nan 0.000 0.482 195 Y N -1.298 118.761 120.300 -0.402 0.000 2.655 195 Y HA 0.837 5.387 4.550 -0.001 0.000 0.336 195 Y C -1.379 174.353 175.900 -0.280 0.000 1.154 195 Y CA -2.155 55.537 58.100 -0.680 0.000 1.055 195 Y CB 1.523 39.224 38.460 -1.265 0.000 1.295 195 Y HN 1.058 nan 8.280 nan 0.000 0.465 196 Y N 0.159 120.393 120.300 -0.111 0.000 2.562 196 Y HA 0.808 5.357 4.550 -0.001 0.000 0.345 196 Y C -1.901 174.035 175.900 0.060 0.000 1.045 196 Y CA -2.203 55.862 58.100 -0.058 0.000 1.028 196 Y CB 1.187 39.600 38.460 -0.077 0.000 1.297 196 Y HN 0.753 nan 8.280 nan 0.000 0.463 197 L N 3.301 124.721 121.223 0.328 0.000 2.379 197 L HA 0.820 5.159 4.340 -0.002 0.000 0.269 197 L C -0.003 177.084 176.870 0.361 0.000 1.084 197 L CA -0.761 54.224 54.840 0.243 0.000 0.802 197 L CB 1.773 43.981 42.059 0.248 0.000 1.175 197 L HN 0.945 nan 8.230 nan 0.000 0.448 198 S N 0.046 115.893 115.700 0.245 0.000 2.550 198 S HA 0.972 5.441 4.470 -0.002 0.000 0.270 198 S C -0.554 174.211 174.600 0.275 0.000 1.145 198 S CA -0.096 58.287 58.200 0.305 0.000 0.852 198 S CB 2.371 65.738 63.200 0.278 0.000 1.119 198 S HN 1.165 nan 8.310 nan 0.000 0.465 199 G N 0.419 109.439 108.800 0.366 0.000 2.350 199 G HA2 0.392 4.351 3.960 -0.002 0.000 0.276 199 G HA3 0.392 4.351 3.960 -0.002 0.000 0.276 199 G C -1.335 173.756 174.900 0.319 0.000 1.313 199 G CA -0.379 44.924 45.100 0.338 0.000 0.903 199 G HN 0.979 nan 8.290 nan 0.000 0.490 200 T N 1.473 116.196 114.554 0.283 0.000 2.744 200 T HA 0.629 4.978 4.350 -0.002 0.000 0.291 200 T C 0.543 175.283 174.700 0.066 0.000 0.957 200 T CA 0.460 62.642 62.100 0.138 0.000 1.002 200 T CB 0.928 69.856 68.868 0.100 0.000 0.919 200 T HN 1.032 nan 8.240 nan 0.000 0.468 201 T N -0.262 114.239 114.554 -0.088 0.000 2.952 201 T HA 0.727 5.076 4.350 -0.002 0.000 0.286 201 T C 0.858 175.490 174.700 -0.114 0.000 1.024 201 T CA -0.821 61.142 62.100 -0.228 0.000 1.029 201 T CB 1.830 70.470 68.868 -0.381 0.000 1.094 201 T HN 0.443 nan 8.240 nan 0.000 0.515 202 A N 0.485 123.239 122.820 -0.110 0.000 2.419 202 A HA 0.343 4.662 4.320 -0.002 0.000 0.233 202 A C 0.432 177.979 177.584 -0.061 0.000 1.217 202 A CA -0.251 51.749 52.037 -0.061 0.000 0.944 202 A CB -0.151 18.828 19.000 -0.036 0.000 1.025 202 A HN 0.921 nan 8.150 nan 0.000 0.524 203 D N -1.321 119.029 120.400 -0.085 0.000 2.272 203 D HA 0.541 5.180 4.640 -0.002 0.000 0.247 203 D C 0.854 177.114 176.300 -0.066 0.000 0.990 203 D CA -0.012 53.949 54.000 -0.066 0.000 0.931 203 D CB 1.535 42.295 40.800 -0.066 0.000 1.195 203 D HN -0.062 nan 8.370 nan 0.000 0.477 204 A N 0.901 123.692 122.820 -0.048 0.000 2.070 204 A HA 0.060 4.379 4.320 -0.002 0.000 0.220 204 A C 1.945 179.498 177.584 -0.051 0.000 1.159 204 A CA 1.582 53.593 52.037 -0.043 0.000 0.656 204 A CB -1.093 17.889 19.000 -0.031 0.000 0.800 204 A HN 0.705 nan 8.150 nan 0.000 0.453 205 G N -0.896 107.871 108.800 -0.056 0.000 2.598 205 G HA2 -0.094 3.865 3.960 -0.002 0.000 0.215 205 G HA3 -0.094 3.865 3.960 -0.002 0.000 0.215 205 G C 0.578 175.427 174.900 -0.084 0.000 1.131 205 G CA 0.535 45.600 45.100 -0.058 0.000 0.785 205 G HN 0.777 nan 8.290 nan 0.000 0.539 206 N N -0.550 118.082 118.700 -0.114 0.000 2.725 206 N HA -0.275 4.464 4.740 -0.002 0.000 0.251 206 N C 1.021 176.392 175.510 -0.232 0.000 1.031 206 N CA 0.459 53.412 53.050 -0.162 0.000 0.720 206 N CB -0.785 37.638 38.487 -0.107 0.000 0.930 206 N HN 0.486 nan 8.380 nan 0.000 0.543 207 S N -1.274 114.267 115.700 -0.265 0.000 2.684 207 S HA 0.298 4.767 4.470 -0.002 0.000 0.268 207 S C 0.208 174.609 174.600 -0.332 0.000 1.075 207 S CA -0.445 57.595 58.200 -0.266 0.000 1.184 207 S CB 0.431 63.576 63.200 -0.091 0.000 1.129 207 S HN 0.274 nan 8.310 nan 0.000 0.630 208 I N 3.111 123.488 120.570 -0.322 0.000 2.330 208 I HA 0.430 4.599 4.170 -0.002 0.000 0.286 208 I C -1.027 174.924 176.117 -0.276 0.000 1.025 208 I CA -0.777 60.410 61.300 -0.189 0.000 1.197 208 I CB 0.677 38.633 38.000 -0.072 0.000 1.358 208 I HN 0.082 nan 8.210 nan 0.000 0.467 209 F N 4.000 123.960 119.950 0.016 0.000 2.456 209 F HA 0.150 4.677 4.527 -0.001 0.000 0.358 209 F C 1.569 177.380 175.800 0.018 0.000 1.095 209 F CA -0.433 57.576 58.000 0.016 0.000 1.216 209 F CB 0.731 39.739 39.000 0.013 0.000 1.125 209 F HN 0.447 nan 8.300 nan 0.000 0.549 210 T N -0.099 114.546 114.554 0.152 0.000 2.855 210 T HA 0.004 4.353 4.350 -0.002 0.000 0.314 210 T C 0.050 174.813 174.700 0.104 0.000 1.077 210 T CA -0.888 61.269 62.100 0.096 0.000 1.095 210 T CB 0.496 69.404 68.868 0.067 0.000 0.987 210 T HN 0.493 nan 8.240 nan 0.000 0.546 211 N N 0.916 119.660 118.700 0.074 0.000 2.422 211 N HA 0.171 4.911 4.740 -0.002 0.000 0.264 211 N C 0.953 176.499 175.510 0.060 0.000 1.063 211 N CA -0.187 52.905 53.050 0.071 0.000 0.959 211 N CB 1.226 39.747 38.487 0.057 0.000 1.087 211 N HN 0.873 nan 8.380 nan 0.000 0.483 212 T N 0.451 115.042 114.554 0.061 0.000 3.105 212 T HA 0.364 4.713 4.350 -0.002 0.000 0.253 212 T C 0.712 175.444 174.700 0.053 0.000 1.047 212 T CA -0.324 61.808 62.100 0.053 0.000 0.944 212 T CB -0.179 68.719 68.868 0.050 0.000 1.016 212 T HN 0.509 nan 8.240 nan 0.000 0.544 213 A N 1.121 123.977 122.820 0.060 0.000 2.565 213 A HA 0.464 4.783 4.320 -0.002 0.000 0.237 213 A C 1.378 179.007 177.584 0.076 0.000 1.053 213 A CA 0.034 52.114 52.037 0.071 0.000 0.755 213 A CB 0.133 19.179 19.000 0.076 0.000 0.980 213 A HN 0.426 nan 8.150 nan 0.000 0.506 214 S N 1.213 116.970 115.700 0.095 0.000 2.527 214 S HA 0.077 4.546 4.470 -0.002 0.000 0.225 214 S C 1.476 176.144 174.600 0.114 0.000 1.046 214 S CA 0.644 58.894 58.200 0.084 0.000 0.929 214 S CB -0.565 62.676 63.200 0.068 0.000 0.851 214 S HN 0.717 nan 8.310 nan 0.000 0.565 215 F N 2.912 122.868 119.950 0.011 0.000 2.005 215 F HA -0.062 4.467 4.527 0.002 0.000 0.297 215 F C 1.334 177.139 175.800 0.008 0.000 1.175 215 F CA 1.670 59.675 58.000 0.009 0.000 1.192 215 F CB -0.335 38.671 39.000 0.010 0.000 0.953 215 F HN 0.202 nan 8.300 nan 0.000 0.504 216 S N 2.224 118.233 115.700 0.514 0.000 2.158 216 S HA 0.374 4.843 4.470 -0.002 0.000 0.160 216 S C -2.765 171.925 174.600 0.150 0.000 1.693 216 S CA -1.475 56.908 58.200 0.306 0.000 1.251 216 S CB 0.179 63.599 63.200 0.368 0.000 1.153 216 S HN 0.057 nan 8.310 nan 0.000 0.439 217 P HA 0.338 nan 4.420 nan 0.000 0.280 217 P C -0.573 176.748 177.300 0.034 0.000 1.244 217 P CA -0.327 62.811 63.100 0.063 0.000 0.784 217 P CB 1.088 32.821 31.700 0.056 0.000 0.913 218 A N 4.044 126.871 122.820 0.012 0.000 2.409 218 A HA 0.237 4.556 4.320 -0.002 0.000 0.262 218 A C 0.407 177.968 177.584 -0.038 0.000 1.113 218 A CA -0.290 51.733 52.037 -0.024 0.000 0.790 218 A CB -0.094 18.866 19.000 -0.066 0.000 1.046 218 A HN 0.555 nan 8.150 nan 0.000 0.496 219 Q N 0.443 120.220 119.800 -0.039 0.000 2.221 219 Q HA 0.534 4.873 4.340 -0.002 0.000 0.242 219 Q C 1.013 176.972 176.000 -0.069 0.000 0.940 219 Q CA 0.148 55.928 55.803 -0.038 0.000 0.896 219 Q CB 1.285 30.011 28.738 -0.020 0.000 1.226 219 Q HN 1.526 nan 8.270 nan 0.000 0.463 220 G N -0.383 108.382 108.800 -0.059 0.000 2.179 220 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.260 220 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.260 220 G C -0.061 174.772 174.900 -0.113 0.000 0.977 220 G CA 0.312 45.369 45.100 -0.071 0.000 0.641 220 G HN 0.806 nan 8.290 nan 0.000 0.533 221 V N -2.816 117.017 119.914 -0.134 0.000 2.925 221 V HA 1.049 5.168 4.120 -0.002 0.000 0.311 221 V C 0.270 176.349 176.094 -0.025 0.000 1.104 221 V CA 0.140 62.344 62.300 -0.159 0.000 0.954 221 V CB 1.827 33.382 31.823 -0.447 0.000 1.022 221 V HN 1.581 nan 8.190 nan 0.000 0.427 222 G N 0.974 109.806 108.800 0.053 0.000 2.766 222 G HA2 0.659 4.618 3.960 -0.002 0.000 0.288 222 G HA3 0.659 4.618 3.960 -0.002 0.000 0.288 222 G C -1.551 173.445 174.900 0.159 0.000 1.408 222 G CA -0.814 44.349 45.100 0.106 0.000 0.852 222 G HN 1.080 nan 8.290 nan 0.000 0.487 223 V N 0.591 120.593 119.914 0.146 0.000 2.394 223 V HA 0.527 4.646 4.120 -0.002 0.000 0.282 223 V C -0.007 176.198 176.094 0.185 0.000 1.031 223 V CA -0.372 61.984 62.300 0.093 0.000 0.881 223 V CB 1.157 33.002 31.823 0.038 0.000 0.982 223 V HN 0.741 nan 8.190 nan 0.000 0.451 224 Q N 4.493 124.365 119.800 0.120 0.000 2.337 224 Q HA 0.632 4.972 4.340 -0.002 0.000 0.270 224 Q C -1.638 174.430 176.000 0.112 0.000 1.043 224 Q CA -0.661 55.229 55.803 0.146 0.000 0.794 224 Q CB 1.938 30.731 28.738 0.092 0.000 1.281 224 Q HN 0.702 nan 8.270 nan 0.000 0.446 225 L N 2.649 123.962 121.223 0.151 0.000 2.334 225 L HA 0.647 4.986 4.340 -0.002 0.000 0.275 225 L C 0.061 176.985 176.870 0.090 0.000 1.036 225 L CA -0.694 54.206 54.840 0.099 0.000 0.807 225 L CB 1.734 43.855 42.059 0.103 0.000 1.231 225 L HN 0.757 nan 8.230 nan 0.000 0.438 226 T N -0.430 114.164 114.554 0.066 0.000 2.906 226 T HA 0.609 4.958 4.350 -0.002 0.000 0.295 226 T C -0.686 174.050 174.700 0.060 0.000 1.061 226 T CA -0.976 61.160 62.100 0.059 0.000 1.000 226 T CB 2.506 71.402 68.868 0.047 0.000 1.103 226 T HN 0.645 nan 8.240 nan 0.000 0.486 227 R N 1.376 121.910 120.500 0.057 0.000 2.483 227 R HA 0.440 4.779 4.340 -0.002 0.000 0.303 227 R C -0.235 176.090 176.300 0.042 0.000 0.987 227 R CA -0.363 55.773 56.100 0.060 0.000 0.881 227 R CB 0.264 30.611 30.300 0.077 0.000 1.177 227 R HN 1.021 nan 8.270 nan 0.000 0.451 228 N N 3.037 121.759 118.700 0.037 0.000 2.725 228 N HA -0.253 4.486 4.740 -0.002 0.000 0.249 228 N C 0.478 176.003 175.510 0.025 0.000 1.103 228 N CA 0.633 53.700 53.050 0.028 0.000 0.707 228 N CB -0.568 37.934 38.487 0.025 0.000 1.043 228 N HN 1.069 nan 8.380 nan 0.000 0.553 229 G N -1.799 107.017 108.800 0.028 0.000 2.199 229 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.254 229 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.254 229 G C 0.153 175.069 174.900 0.026 0.000 0.982 229 G CA 0.612 45.728 45.100 0.026 0.000 0.632 229 G HN 0.380 nan 8.290 nan 0.000 0.529 230 T N 1.774 116.343 114.554 0.026 0.000 2.767 230 T HA 0.590 4.939 4.350 -0.002 0.000 0.288 230 T C 0.869 175.588 174.700 0.031 0.000 0.963 230 T CA -0.356 61.758 62.100 0.022 0.000 1.019 230 T CB 1.497 70.373 68.868 0.014 0.000 0.923 230 T HN 0.331 nan 8.240 nan 0.000 0.468 231 I N 3.804 124.392 120.570 0.030 0.000 2.683 231 I HA 0.060 4.229 4.170 -0.002 0.000 0.286 231 I C 0.108 176.249 176.117 0.040 0.000 1.175 231 I CA -0.048 61.276 61.300 0.039 0.000 1.429 231 I CB 0.365 38.383 38.000 0.030 0.000 1.371 231 I HN 0.358 nan 8.210 nan 0.000 0.569 232 I N 8.563 129.173 120.570 0.067 0.000 2.330 232 I HA 0.338 4.507 4.170 -0.002 0.000 0.286 232 I C -2.123 174.053 176.117 0.099 0.000 1.025 232 I CA -2.486 58.859 61.300 0.075 0.000 1.197 232 I CB 0.367 38.429 38.000 0.104 0.000 1.358 232 I HN 0.206 nan 8.210 nan 0.000 0.467 233 P HA 0.235 nan 4.420 nan 0.000 0.274 233 P C -0.175 177.176 177.300 0.085 0.000 1.246 233 P CA -0.368 62.746 63.100 0.024 0.000 0.795 233 P CB 0.787 32.479 31.700 -0.014 0.000 1.006 234 A N 1.405 124.266 122.820 0.068 0.000 2.425 234 A HA 0.180 4.499 4.320 -0.002 0.000 0.242 234 A C 0.322 177.954 177.584 0.079 0.000 1.077 234 A CA -0.109 52.035 52.037 0.178 0.000 0.781 234 A CB -1.259 17.828 19.000 0.145 0.000 1.020 234 A HN 0.757 nan 8.150 nan 0.000 0.494 235 N N -0.045 118.713 118.700 0.097 0.000 2.727 235 N HA -0.173 4.566 4.740 -0.002 0.000 0.249 235 N C -0.651 174.781 175.510 -0.130 0.000 1.048 235 N CA 1.176 54.147 53.050 -0.132 0.000 0.714 235 N CB -1.015 37.363 38.487 -0.182 0.000 0.959 235 N HN 0.647 nan 8.380 nan 0.000 0.544 236 N N 0.482 119.162 118.700 -0.033 0.000 2.576 236 N HA 0.168 4.907 4.740 -0.002 0.000 0.269 236 N C -1.117 174.359 175.510 -0.056 0.000 1.058 236 N CA -0.183 52.835 53.050 -0.053 0.000 0.860 236 N CB 0.943 39.411 38.487 -0.032 0.000 1.249 236 N HN 0.043 nan 8.380 nan 0.000 0.525 237 T N 1.814 116.321 114.554 -0.078 0.000 2.867 237 T HA 0.098 4.447 4.350 -0.002 0.000 0.297 237 T C 0.427 174.994 174.700 -0.221 0.000 0.989 237 T CA 0.092 62.124 62.100 -0.114 0.000 1.159 237 T CB 0.633 69.457 68.868 -0.072 0.000 0.928 237 T HN 0.118 nan 8.240 nan 0.000 0.538 238 V N 4.381 124.027 119.914 -0.448 0.000 2.350 238 V HA 0.253 4.372 4.120 -0.002 0.000 0.276 238 V C 0.356 176.211 176.094 -0.398 0.000 1.028 238 V CA -0.623 61.375 62.300 -0.504 0.000 0.860 238 V CB 1.507 32.779 31.823 -0.918 0.000 0.990 238 V HN 0.937 nan 8.190 nan 0.000 0.453 239 S N 5.737 121.321 115.700 -0.195 0.000 2.489 239 S HA 0.443 4.912 4.470 -0.002 0.000 0.277 239 S C 0.878 175.452 174.600 -0.043 0.000 1.230 239 S CA -0.522 57.617 58.200 -0.101 0.000 1.053 239 S CB 1.069 64.233 63.200 -0.061 0.000 0.955 239 S HN 0.602 nan 8.310 nan 0.000 0.488 240 L N 2.756 123.988 121.223 0.014 0.000 2.554 240 L HA 0.274 4.613 4.340 -0.002 0.000 0.225 240 L C 1.461 178.364 176.870 0.054 0.000 1.104 240 L CA 0.241 55.123 54.840 0.070 0.000 0.866 240 L CB -0.796 41.355 42.059 0.154 0.000 1.047 240 L HN 0.981 nan 8.230 nan 0.000 0.468 241 G N 0.577 109.398 108.800 0.035 0.000 2.542 241 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.235 241 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.235 241 G C -0.070 174.854 174.900 0.040 0.000 1.286 241 G CA -0.348 44.770 45.100 0.031 0.000 0.904 241 G HN 0.397 nan 8.290 nan 0.000 0.577 242 A N -0.753 122.090 122.820 0.038 0.000 2.409 242 A HA 0.599 4.918 4.320 -0.002 0.000 0.267 242 A C 0.199 177.813 177.584 0.051 0.000 1.127 242 A CA 0.545 52.607 52.037 0.041 0.000 0.795 242 A CB 0.635 19.655 19.000 0.034 0.000 1.061 242 A HN 1.815 nan 8.150 nan 0.000 0.502 243 V N 3.558 123.506 119.914 0.055 0.000 2.407 243 V HA 0.642 4.761 4.120 -0.002 0.000 0.291 243 V C 0.861 176.992 176.094 0.062 0.000 1.018 243 V CA 0.284 62.623 62.300 0.065 0.000 0.842 243 V CB 1.167 33.033 31.823 0.072 0.000 0.996 243 V HN 1.179 nan 8.190 nan 0.000 0.426 244 G N 2.495 111.338 108.800 0.072 0.000 3.135 244 G HA2 0.381 4.340 3.960 -0.002 0.000 0.159 244 G HA3 0.381 4.340 3.960 -0.002 0.000 0.159 244 G C 1.141 176.117 174.900 0.126 0.000 1.244 244 G CA 0.556 45.702 45.100 0.077 0.000 0.965 244 G HN 0.642 nan 8.290 nan 0.000 0.599 245 T N -1.479 113.148 114.554 0.121 0.000 2.962 245 T HA 0.052 4.401 4.350 -0.002 0.000 0.270 245 T C 1.149 175.912 174.700 0.105 0.000 1.088 245 T CA 1.079 63.278 62.100 0.166 0.000 1.127 245 T CB -0.161 68.765 68.868 0.096 0.000 0.883 245 T HN 0.177 nan 8.240 nan 0.000 0.493 246 S N 1.962 117.702 115.700 0.068 0.000 2.489 246 S HA 0.656 5.125 4.470 -0.002 0.000 0.277 246 S C 0.429 175.061 174.600 0.054 0.000 1.230 246 S CA -0.783 57.431 58.200 0.023 0.000 1.053 246 S CB 0.774 63.985 63.200 0.018 0.000 0.955 246 S HN 0.747 nan 8.310 nan 0.000 0.488 247 A N 3.678 126.505 122.820 0.012 0.000 2.546 247 A HA 0.346 4.665 4.320 -0.002 0.000 0.243 247 A C -0.063 177.554 177.584 0.055 0.000 1.063 247 A CA -0.129 51.940 52.037 0.052 0.000 0.757 247 A CB -0.064 18.929 19.000 -0.013 0.000 0.991 247 A HN 0.641 nan 8.150 nan 0.000 0.503 248 V N 3.158 123.120 119.914 0.080 0.000 2.448 248 V HA 0.374 4.493 4.120 -0.002 0.000 0.295 248 V C 0.712 176.850 176.094 0.074 0.000 1.025 248 V CA -0.452 61.892 62.300 0.074 0.000 0.859 248 V CB 1.565 33.441 31.823 0.089 0.000 0.988 248 V HN 1.020 nan 8.190 nan 0.000 0.431 249 S N 3.316 119.052 115.700 0.060 0.000 2.564 249 S HA 0.259 4.728 4.470 -0.002 0.000 0.278 249 S C 0.846 175.495 174.600 0.081 0.000 1.333 249 S CA -0.440 57.792 58.200 0.053 0.000 1.048 249 S CB 0.631 63.855 63.200 0.040 0.000 0.900 249 S HN 0.545 nan 8.310 nan 0.000 0.505 250 L N 4.412 125.668 121.223 0.055 0.000 2.478 250 L HA 0.264 4.603 4.340 -0.002 0.000 0.223 250 L C 2.057 179.010 176.870 0.137 0.000 1.140 250 L CA 1.267 56.154 54.840 0.079 0.000 0.842 250 L CB -0.970 40.968 42.059 -0.202 0.000 0.953 250 L HN 1.090 nan 8.230 nan 0.000 0.452 251 G N -0.167 108.681 108.800 0.079 0.000 2.198 251 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.260 251 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.260 251 G C 0.241 175.182 174.900 0.069 0.000 1.025 251 G CA 0.222 45.366 45.100 0.073 0.000 0.769 251 G HN 0.277 nan 8.290 nan 0.000 0.507 252 L N 0.133 121.386 121.223 0.049 0.000 2.357 252 L HA 0.669 5.008 4.340 -0.002 0.000 0.273 252 L C 0.534 177.415 176.870 0.018 0.000 1.080 252 L CA -0.410 54.455 54.840 0.041 0.000 0.803 252 L CB 1.711 43.780 42.059 0.018 0.000 1.174 252 L HN 0.114 nan 8.230 nan 0.000 0.443 253 T N 1.527 116.093 114.554 0.021 0.000 2.886 253 T HA 0.595 4.944 4.350 -0.002 0.000 0.292 253 T C -0.456 174.242 174.700 -0.003 0.000 1.012 253 T CA -0.532 61.573 62.100 0.008 0.000 0.982 253 T CB 1.848 70.726 68.868 0.017 0.000 1.018 253 T HN 0.645 nan 8.240 nan 0.000 0.451 254 A N 4.079 126.881 122.820 -0.030 0.000 2.301 254 A HA 0.743 5.062 4.320 -0.002 0.000 0.298 254 A C 0.031 177.566 177.584 -0.083 0.000 1.185 254 A CA -0.612 51.385 52.037 -0.067 0.000 0.830 254 A CB 0.289 19.223 19.000 -0.110 0.000 1.112 254 A HN 0.798 nan 8.150 nan 0.000 0.508 255 N N 0.231 118.884 118.700 -0.079 0.000 2.509 255 N HA 0.476 5.215 4.740 -0.002 0.000 0.280 255 N C -1.784 173.684 175.510 -0.070 0.000 1.306 255 N CA -0.258 52.772 53.050 -0.034 0.000 0.782 255 N CB 1.278 39.798 38.487 0.054 0.000 1.493 255 N HN 0.558 nan 8.380 nan 0.000 0.498 256 Y N 0.235 120.620 120.300 0.142 0.000 2.387 256 Y HA 0.622 5.169 4.550 -0.004 0.000 0.336 256 Y C 0.046 176.031 175.900 0.142 0.000 1.067 256 Y CA -0.642 57.550 58.100 0.154 0.000 1.114 256 Y CB 1.835 40.479 38.460 0.307 0.000 1.208 256 Y HN 0.572 nan 8.280 nan 0.000 0.458 257 A N 3.711 126.675 122.820 0.239 0.000 2.422 257 A HA 0.694 5.013 4.320 -0.002 0.000 0.302 257 A C -0.857 176.770 177.584 0.073 0.000 1.041 257 A CA -1.073 51.052 52.037 0.147 0.000 0.708 257 A CB 1.110 20.167 19.000 0.095 0.000 1.257 257 A HN 0.850 nan 8.150 nan 0.000 0.414 258 R N 1.045 121.579 120.500 0.058 0.000 2.491 258 R HA 0.295 4.634 4.340 -0.002 0.000 0.283 258 R C 0.999 177.300 176.300 0.001 0.000 1.072 258 R CA 0.639 56.741 56.100 0.004 0.000 1.048 258 R CB 0.526 30.844 30.300 0.029 0.000 0.983 258 R HN 0.830 nan 8.270 nan 0.000 0.450 259 T N -1.196 113.347 114.554 -0.018 0.000 3.107 259 T HA 0.192 4.541 4.350 -0.002 0.000 0.249 259 T C 1.298 175.991 174.700 -0.013 0.000 1.096 259 T CA 0.327 62.417 62.100 -0.016 0.000 1.012 259 T CB 0.439 69.295 68.868 -0.021 0.000 0.977 259 T HN 0.839 nan 8.240 nan 0.000 0.527 260 G N 0.593 109.388 108.800 -0.009 0.000 2.491 260 G HA2 -0.053 3.906 3.960 -0.002 0.000 0.203 260 G HA3 -0.053 3.906 3.960 -0.002 0.000 0.203 260 G C 0.654 175.550 174.900 -0.005 0.000 1.052 260 G CA -0.132 44.965 45.100 -0.004 0.000 0.675 260 G HN 0.910 nan 8.290 nan 0.000 0.504 261 G N 0.153 108.947 108.800 -0.011 0.000 2.583 261 G HA2 0.418 4.377 3.960 -0.002 0.000 0.275 261 G HA3 0.418 4.377 3.960 -0.002 0.000 0.275 261 G C 0.200 175.094 174.900 -0.009 0.000 1.342 261 G CA 0.713 45.807 45.100 -0.010 0.000 1.030 261 G HN 0.722 nan 8.290 nan 0.000 0.520 262 Q N -1.285 118.510 119.800 -0.008 0.000 2.327 262 Q HA 0.362 4.701 4.340 -0.002 0.000 0.254 262 Q C -0.564 175.427 176.000 -0.015 0.000 0.952 262 Q CA -0.511 55.289 55.803 -0.005 0.000 0.884 262 Q CB 0.993 29.730 28.738 -0.001 0.000 1.224 262 Q HN 0.191 nan 8.270 nan 0.000 0.422 263 V N 3.786 123.693 119.914 -0.011 0.000 2.465 263 V HA 0.357 4.476 4.120 -0.002 0.000 0.279 263 V C 0.332 176.417 176.094 -0.015 0.000 1.045 263 V CA -0.325 61.956 62.300 -0.031 0.000 0.938 263 V CB 1.116 32.927 31.823 -0.020 0.000 0.986 263 V HN 1.005 nan 8.190 nan 0.000 0.467 264 T N 1.804 116.342 114.554 -0.027 0.000 2.930 264 T HA 0.845 5.194 4.350 -0.002 0.000 0.290 264 T C -0.085 174.609 174.700 -0.010 0.000 1.052 264 T CA -0.449 61.645 62.100 -0.009 0.000 1.017 264 T CB 1.891 70.756 68.868 -0.004 0.000 1.137 264 T HN 0.954 nan 8.240 nan 0.000 0.511 265 A N 0.080 122.903 122.820 0.005 0.000 2.386 265 A HA 0.834 5.153 4.320 -0.002 0.000 0.248 265 A C 0.922 178.512 177.584 0.011 0.000 1.082 265 A CA 0.309 52.351 52.037 0.009 0.000 0.789 265 A CB -0.502 18.508 19.000 0.017 0.000 1.025 265 A HN 2.116 nan 8.150 nan 0.000 0.490 266 G N 0.655 109.460 108.800 0.008 0.000 2.369 266 G HA2 0.308 4.267 3.960 -0.002 0.000 0.295 266 G HA3 0.308 4.267 3.960 -0.002 0.000 0.295 266 G C -1.016 173.889 174.900 0.008 0.000 1.298 266 G CA -0.254 44.857 45.100 0.018 0.000 0.940 266 G HN 1.403 nan 8.290 nan 0.000 0.536 267 N N -1.400 117.313 118.700 0.023 0.000 2.518 267 N HA 0.722 5.461 4.740 -0.002 0.000 0.284 267 N C -0.890 174.654 175.510 0.056 0.000 1.230 267 N CA -0.552 52.519 53.050 0.035 0.000 0.941 267 N CB 2.059 40.563 38.487 0.027 0.000 1.219 267 N HN 0.790 nan 8.380 nan 0.000 0.560 268 V N -0.013 119.960 119.914 0.098 0.000 2.531 268 V HA 0.356 4.475 4.120 -0.002 0.000 0.301 268 V C -0.570 175.588 176.094 0.107 0.000 1.034 268 V CA -0.689 61.687 62.300 0.127 0.000 0.865 268 V CB 1.310 33.287 31.823 0.256 0.000 0.995 268 V HN 0.772 nan 8.190 nan 0.000 0.424 269 Q N 2.874 122.722 119.800 0.081 0.000 2.616 269 Q HA 0.508 4.847 4.340 -0.002 0.000 0.250 269 Q C -0.988 175.044 176.000 0.053 0.000 0.991 269 Q CA -0.107 55.731 55.803 0.059 0.000 0.707 269 Q CB 1.524 30.293 28.738 0.052 0.000 1.247 269 Q HN 0.807 nan 8.270 nan 0.000 0.491 270 S N 3.280 119.005 115.700 0.043 0.000 2.638 270 S HA 0.729 5.198 4.470 -0.002 0.000 0.298 270 S C -0.324 174.271 174.600 -0.008 0.000 1.111 270 S CA -0.726 57.497 58.200 0.039 0.000 1.027 270 S CB 1.139 64.374 63.200 0.059 0.000 1.064 270 S HN 0.642 nan 8.310 nan 0.000 0.525 271 I N -0.642 119.916 120.570 -0.020 0.000 2.647 271 I HA 0.721 4.890 4.170 -0.002 0.000 0.295 271 I C -1.511 174.504 176.117 -0.170 0.000 1.078 271 I CA -0.963 60.295 61.300 -0.071 0.000 1.048 271 I CB 1.545 39.528 38.000 -0.027 0.000 1.239 271 I HN 0.507 nan 8.210 nan 0.000 0.421 272 I N 3.541 123.963 120.570 -0.246 0.000 2.686 272 I HA 0.626 4.795 4.170 -0.002 0.000 0.295 272 I C 0.155 176.138 176.117 -0.225 0.000 1.114 272 I CA -0.712 60.341 61.300 -0.411 0.000 1.038 272 I CB 2.385 39.976 38.000 -0.683 0.000 1.238 272 I HN 0.837 nan 8.210 nan 0.000 0.420 273 G N 3.790 112.491 108.800 -0.165 0.000 2.371 273 G HA2 0.633 4.592 3.960 -0.002 0.000 0.326 273 G HA3 0.633 4.592 3.960 -0.002 0.000 0.326 273 G C -1.099 173.736 174.900 -0.108 0.000 1.127 273 G CA -0.395 44.650 45.100 -0.091 0.000 0.885 273 G HN 0.314 nan 8.290 nan 0.000 0.477 274 V N 1.679 121.526 119.914 -0.113 0.000 2.376 274 V HA 0.431 4.551 4.120 -0.002 0.000 0.287 274 V C -0.053 175.924 176.094 -0.195 0.000 1.015 274 V CA -0.626 61.576 62.300 -0.164 0.000 0.834 274 V CB 1.412 33.143 31.823 -0.154 0.000 1.001 274 V HN 0.763 nan 8.190 nan 0.000 0.428 275 T N 5.622 119.896 114.554 -0.467 0.000 2.794 275 T HA 0.652 5.001 4.350 -0.002 0.000 0.280 275 T C -0.705 173.672 174.700 -0.539 0.000 0.987 275 T CA -0.092 61.705 62.100 -0.505 0.000 0.993 275 T CB 0.713 69.044 68.868 -0.895 0.000 0.939 275 T HN 0.289 nan 8.240 nan 0.000 0.449 276 F N 2.286 122.122 119.950 -0.191 0.000 2.402 276 F HA 0.477 5.002 4.527 -0.002 0.000 0.355 276 F C 0.029 175.736 175.800 -0.155 0.000 1.123 276 F CA -0.994 56.897 58.000 -0.182 0.000 1.021 276 F CB 1.220 40.093 39.000 -0.212 0.000 1.160 276 F HN 0.194 nan 8.300 nan 0.000 0.451 277 V N 4.553 124.459 119.914 -0.013 0.000 2.394 277 V HA 0.262 4.381 4.120 -0.002 0.000 0.282 277 V C -0.561 175.517 176.094 -0.027 0.000 1.031 277 V CA -0.983 61.362 62.300 0.075 0.000 0.881 277 V CB 0.570 32.468 31.823 0.125 0.000 0.982 277 V HN 0.457 nan 8.190 nan 0.000 0.451 278 Y N 2.908 123.261 120.300 0.089 0.000 2.308 278 Y HA 0.391 4.939 4.550 -0.002 0.000 0.329 278 Y C 0.881 176.812 175.900 0.051 0.000 1.111 278 Y CA -0.281 57.859 58.100 0.067 0.000 1.179 278 Y CB 0.833 39.319 38.460 0.044 0.000 1.201 278 Y HN 0.596 nan 8.280 nan 0.000 0.483 279 Q N 0.000 119.900 119.800 0.167 0.000 2.315 279 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 279 Q CA 0.000 55.869 55.803 0.110 0.000 1.022 279 Q CB 0.000 28.782 28.738 0.074 0.000 1.108 279 Q HN 0.000 nan 8.270 nan 0.000 0.481