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 1nzv_1_A DATA FIRST_RESID 147 DATA SEQUENCE AEEWYFGKIT RRESERLLLN PENPRGTFLV RESETXXGAY CLSVSDFDNA DATA SEQUENCE KGLNVKHYKI RKLDSGGFYI TSRTQFSSLQ QLVAYYSKHA DGLCHRLTNV DATA SEQUENCE CPT 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 147 A HA 0.000 nan 4.320 nan 0.000 0.244 147 A C 0.000 177.083 177.584 -0.835 0.000 1.274 147 A CA 0.000 51.888 52.037 -0.248 0.000 0.836 147 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 148 E N -0.216 119.616 120.200 -0.613 0.000 2.490 148 E HA 0.149 4.500 4.350 0.002 0.000 0.209 148 E C 1.225 177.553 176.600 -0.453 0.000 0.971 148 E CA 0.914 57.007 56.400 -0.511 0.000 0.988 148 E CB 0.383 29.932 29.700 -0.251 0.000 1.029 148 E HN 0.692 nan 8.360 nan 0.000 0.496 149 E N 0.083 119.995 120.200 -0.479 0.000 2.077 149 E HA -0.141 4.210 4.350 0.002 0.000 0.193 149 E C 1.046 177.619 176.600 -0.046 0.000 0.989 149 E CA 1.710 57.972 56.400 -0.229 0.000 0.800 149 E CB -0.116 29.519 29.700 -0.108 0.000 0.746 149 E HN 0.515 nan 8.360 nan 0.000 0.452 150 W N -0.665 120.734 121.300 0.164 0.000 3.256 150 W HA 0.122 4.783 4.660 0.001 0.000 0.269 150 W C -0.226 176.463 176.519 0.283 0.000 1.310 150 W CA -0.714 56.706 57.345 0.126 0.000 1.673 150 W CB -0.672 28.760 29.460 -0.046 0.000 1.115 150 W HN -0.024 nan 8.180 nan 0.000 0.686 151 Y N 1.703 122.093 120.300 0.150 0.000 2.454 151 Y HA 0.270 4.821 4.550 0.001 0.000 0.345 151 Y C 0.069 176.179 175.900 0.350 0.000 0.970 151 Y CA -1.525 56.713 58.100 0.230 0.000 1.204 151 Y CB 0.057 38.466 38.460 -0.084 0.000 1.122 151 Y HN -0.205 nan 8.280 nan 0.000 0.514 152 F N 3.645 123.360 119.950 -0.392 0.000 2.765 152 F HA 0.267 4.795 4.527 0.001 0.000 0.302 152 F C 1.651 177.211 175.800 -0.400 0.000 1.111 152 F CA 0.078 57.901 58.000 -0.296 0.000 1.359 152 F CB -0.397 38.512 39.000 -0.153 0.000 1.097 152 F HN 0.819 nan 8.300 nan 0.000 0.577 153 G N 0.636 108.995 108.800 -0.735 0.000 2.583 153 G HA2 -0.393 3.568 3.960 0.002 0.000 0.292 153 G HA3 -0.393 3.568 3.960 0.002 0.000 0.292 153 G C 1.039 175.862 174.900 -0.129 0.000 1.203 153 G CA 0.491 45.340 45.100 -0.419 0.000 0.987 153 G HN 0.512 nan 8.290 nan 0.000 0.554 154 K N -0.057 120.328 120.400 -0.026 0.000 3.225 154 K HA 0.661 4.982 4.320 0.002 0.000 0.282 154 K C 0.829 177.428 176.600 -0.003 0.000 1.060 154 K CA 0.743 57.028 56.287 -0.004 0.000 1.186 154 K CB -0.381 32.126 32.500 0.012 0.000 1.214 154 K HN 0.983 nan 8.250 nan 0.000 0.428 155 I N 1.914 122.487 120.570 0.004 0.000 2.428 155 I HA 0.159 4.330 4.170 0.002 0.000 0.289 155 I C 0.995 177.119 176.117 0.012 0.000 1.019 155 I CA -0.354 60.964 61.300 0.029 0.000 1.351 155 I CB 1.525 39.581 38.000 0.094 0.000 1.412 155 I HN 0.548 nan 8.210 nan 0.000 0.513 156 T N 3.762 118.320 114.554 0.006 0.000 2.766 156 T HA 0.148 4.499 4.350 0.002 0.000 0.295 156 T C 1.183 175.871 174.700 -0.021 0.000 1.024 156 T CA -0.249 61.842 62.100 -0.014 0.000 1.018 156 T CB 0.958 69.817 68.868 -0.015 0.000 1.002 156 T HN 0.785 nan 8.240 nan 0.000 0.532 157 R N -0.148 120.314 120.500 -0.064 0.000 2.092 157 R HA -0.059 4.282 4.340 0.002 0.000 0.231 157 R C 2.489 178.773 176.300 -0.027 0.000 1.119 157 R CA 1.041 57.074 56.100 -0.112 0.000 0.970 157 R CB -0.201 29.945 30.300 -0.256 0.000 0.864 157 R HN 0.615 nan 8.270 nan 0.000 0.440 158 R N 1.108 121.598 120.500 -0.018 0.000 2.115 158 R HA -0.049 4.292 4.340 0.002 0.000 0.226 158 R C 1.541 177.857 176.300 0.025 0.000 1.100 158 R CA 1.689 57.795 56.100 0.010 0.000 0.980 158 R CB -0.092 30.207 30.300 -0.001 0.000 0.875 158 R HN 0.376 nan 8.270 nan 0.000 0.445 159 E N -0.379 119.835 120.200 0.024 0.000 2.072 159 E HA -0.138 4.213 4.350 0.002 0.000 0.191 159 E C 1.772 178.403 176.600 0.052 0.000 0.985 159 E CA 1.580 58.002 56.400 0.037 0.000 0.801 159 E CB -0.091 29.632 29.700 0.038 0.000 0.750 159 E HN 0.502 nan 8.360 nan 0.000 0.452 160 S N 0.994 116.727 115.700 0.054 0.000 2.402 160 S HA -0.153 4.318 4.470 0.002 0.000 0.229 160 S C 1.808 176.430 174.600 0.038 0.000 1.021 160 S CA 0.888 59.113 58.200 0.041 0.000 0.974 160 S CB -0.165 63.064 63.200 0.049 0.000 0.800 160 S HN 0.211 nan 8.310 nan 0.000 0.484 161 E N 1.159 121.401 120.200 0.071 0.000 2.072 161 E HA -0.068 4.283 4.350 0.002 0.000 0.190 161 E C 2.329 178.943 176.600 0.023 0.000 0.982 161 E CA 0.773 57.204 56.400 0.051 0.000 0.803 161 E CB -0.168 29.582 29.700 0.083 0.000 0.755 161 E HN 0.545 nan 8.360 nan 0.000 0.453 162 R N 0.833 121.350 120.500 0.029 0.000 2.096 162 R HA -0.109 4.232 4.340 0.002 0.000 0.235 162 R C 2.214 178.527 176.300 0.022 0.000 1.127 162 R CA 0.894 57.007 56.100 0.023 0.000 0.968 162 R CB -0.035 30.280 30.300 0.025 0.000 0.861 162 R HN 0.148 nan 8.270 nan 0.000 0.440 163 L N 0.091 121.331 121.223 0.028 0.000 2.072 163 L HA -0.107 4.234 4.340 0.002 0.000 0.205 163 L C 2.214 179.086 176.870 0.003 0.000 1.079 163 L CA 0.888 55.747 54.840 0.033 0.000 0.752 163 L CB -0.223 41.878 42.059 0.070 0.000 0.906 163 L HN 0.246 nan 8.230 nan 0.000 0.436 164 L N -0.539 120.671 121.223 -0.021 0.000 2.291 164 L HA -0.141 4.200 4.340 0.002 0.000 0.214 164 L C 2.101 178.958 176.870 -0.022 0.000 1.120 164 L CA 0.656 55.472 54.840 -0.040 0.000 0.799 164 L CB -0.170 41.849 42.059 -0.067 0.000 0.925 164 L HN 0.274 nan 8.230 nan 0.000 0.446 165 L N -0.214 121.004 121.223 -0.008 0.000 2.610 165 L HA -0.024 4.317 4.340 0.002 0.000 0.232 165 L C 0.978 177.852 176.870 0.007 0.000 1.149 165 L CA -0.232 54.609 54.840 0.002 0.000 0.872 165 L CB -0.547 41.517 42.059 0.007 0.000 0.992 165 L HN 0.270 nan 8.230 nan 0.000 0.447 166 N N 1.904 120.606 118.700 0.003 0.000 2.411 166 N HA -0.041 4.700 4.740 0.002 0.000 0.265 166 N C -1.421 174.089 175.510 0.000 0.000 1.266 166 N CA -0.925 52.127 53.050 0.004 0.000 0.889 166 N CB 1.190 39.680 38.487 0.004 0.000 1.069 166 N HN 0.001 nan 8.380 nan 0.000 0.476 167 P HA -0.115 nan 4.420 nan 0.000 0.223 167 P C 0.087 177.376 177.300 -0.018 0.000 1.144 167 P CA 1.280 64.378 63.100 -0.004 0.000 0.783 167 P CB 0.348 32.048 31.700 0.001 0.000 0.771 168 E N -0.935 119.257 120.200 -0.014 0.000 2.478 168 E HA 0.031 4.382 4.350 0.002 0.000 0.194 168 E C 0.168 176.755 176.600 -0.021 0.000 1.045 168 E CA -0.213 56.176 56.400 -0.018 0.000 0.868 168 E CB -0.252 29.442 29.700 -0.010 0.000 0.885 168 E HN 0.263 nan 8.360 nan 0.000 0.505 169 N N 2.850 121.537 118.700 -0.021 0.000 2.475 169 N HA 0.097 4.838 4.740 0.002 0.000 0.267 169 N C -2.438 173.047 175.510 -0.041 0.000 1.169 169 N CA -1.179 51.857 53.050 -0.024 0.000 0.947 169 N CB 0.474 38.947 38.487 -0.023 0.000 1.061 169 N HN -0.071 nan 8.380 nan 0.000 0.466 170 P HA 0.131 nan 4.420 nan 0.000 0.274 170 P C -0.053 177.186 177.300 -0.103 0.000 1.231 170 P CA -0.408 62.656 63.100 -0.060 0.000 0.790 170 P CB 0.719 32.403 31.700 -0.027 0.000 0.951 171 R N 1.739 122.134 120.500 -0.176 0.000 2.480 171 R HA 0.280 4.621 4.340 0.002 0.000 0.303 171 R C 0.880 176.854 176.300 -0.543 0.000 0.985 171 R CA 1.325 57.224 56.100 -0.336 0.000 1.051 171 R CB -1.000 29.062 30.300 -0.397 0.000 0.935 171 R HN 0.848 nan 8.270 nan 0.000 0.410 172 G N 2.550 111.137 108.800 -0.355 0.000 2.168 172 G HA2 -0.220 3.741 3.960 0.002 0.000 0.197 172 G HA3 -0.220 3.741 3.960 0.002 0.000 0.197 172 G C 0.036 174.988 174.900 0.087 0.000 0.997 172 G CA -0.005 45.017 45.100 -0.130 0.000 0.658 172 G HN 0.649 nan 8.290 nan 0.000 0.513 173 T N 1.300 115.884 114.554 0.051 0.000 2.930 173 T HA 0.550 4.900 4.350 0.002 0.000 0.306 173 T C 0.015 174.812 174.700 0.163 0.000 1.045 173 T CA 1.125 63.284 62.100 0.098 0.000 1.134 173 T CB 0.658 69.523 68.868 -0.005 0.000 0.961 173 T HN 1.146 nan 8.240 nan 0.000 0.545 174 F N 1.542 121.448 119.950 -0.074 0.000 2.715 174 F HA 0.844 5.372 4.527 0.001 0.000 0.318 174 F C -1.982 173.724 175.800 -0.156 0.000 1.141 174 F CA -2.001 55.936 58.000 -0.105 0.000 0.950 174 F CB 0.956 39.903 39.000 -0.088 0.000 1.374 174 F HN 0.484 nan 8.300 nan 0.000 0.477 175 L N -0.431 120.700 121.223 -0.154 0.000 2.653 175 L HA 0.845 5.186 4.340 0.002 0.000 0.257 175 L C -1.932 174.951 176.870 0.021 0.000 0.969 175 L CA -1.040 53.600 54.840 -0.334 0.000 0.869 175 L CB 1.307 42.786 42.059 -0.967 0.000 1.439 175 L HN 0.631 nan 8.230 nan 0.000 0.414 176 V N 1.633 121.647 119.914 0.167 0.000 2.581 176 V HA 0.914 5.035 4.120 0.002 0.000 0.303 176 V C -0.054 176.110 176.094 0.117 0.000 1.041 176 V CA -0.359 62.095 62.300 0.257 0.000 0.907 176 V CB 1.737 33.858 31.823 0.496 0.000 0.994 176 V HN 1.052 nan 8.190 nan 0.000 0.442 177 R N 2.161 122.738 120.500 0.128 0.000 2.795 177 R HA 0.641 4.982 4.340 0.002 0.000 0.268 177 R C -1.155 175.239 176.300 0.157 0.000 1.041 177 R CA -1.038 55.068 56.100 0.010 0.000 0.927 177 R CB 1.873 32.174 30.300 0.002 0.000 1.235 177 R HN 0.549 nan 8.270 nan 0.000 0.463 178 E N 0.927 121.164 120.200 0.061 0.000 2.366 178 E HA 0.095 4.446 4.350 0.002 0.000 0.266 178 E C -0.580 176.002 176.600 -0.029 0.000 1.051 178 E CA -0.414 55.980 56.400 -0.010 0.000 0.884 178 E CB 1.400 31.079 29.700 -0.035 0.000 1.006 178 E HN 0.425 nan 8.360 nan 0.000 0.417 179 S N 1.397 117.057 115.700 -0.068 0.000 2.531 179 S HA -0.053 4.418 4.470 0.002 0.000 0.279 179 S C 0.983 175.552 174.600 -0.051 0.000 1.305 179 S CA -0.113 58.062 58.200 -0.043 0.000 1.058 179 S CB 0.725 63.902 63.200 -0.038 0.000 0.899 179 S HN 0.608 nan 8.310 nan 0.000 0.493 180 E N 2.503 122.673 120.200 -0.050 0.000 2.208 180 E HA -0.038 4.313 4.350 0.002 0.000 0.193 180 E C 0.852 177.427 176.600 -0.042 0.000 0.988 180 E CA 1.036 57.407 56.400 -0.048 0.000 0.828 180 E CB 0.170 29.832 29.700 -0.064 0.000 0.763 180 E HN 0.836 nan 8.360 nan 0.000 0.478 185 A N -0.212 122.533 122.820 -0.126 0.000 2.247 185 A HA 0.944 5.265 4.320 0.002 0.000 0.313 185 A C -0.714 176.702 177.584 -0.281 0.000 1.109 185 A CA -0.558 51.423 52.037 -0.093 0.000 0.890 185 A CB 0.907 19.925 19.000 0.029 0.000 1.239 185 A HN 0.305 nan 8.150 nan 0.000 0.506 186 Y N -2.363 118.001 120.300 0.107 0.000 2.650 186 Y HA 0.590 5.142 4.550 0.004 0.000 0.331 186 Y C 0.090 176.034 175.900 0.074 0.000 1.082 186 Y CA -0.664 57.495 58.100 0.099 0.000 1.171 186 Y CB 2.002 40.512 38.460 0.085 0.000 1.326 186 Y HN 0.658 nan 8.280 nan 0.000 0.513 187 C N 1.748 121.207 119.300 0.264 0.000 2.686 187 C HA 0.517 4.978 4.460 0.002 0.000 0.318 187 C C -1.253 173.848 174.990 0.184 0.000 1.160 187 C CA -0.876 58.252 59.018 0.182 0.000 1.396 187 C CB 1.270 29.085 27.740 0.125 0.000 1.924 187 C HN 0.608 nan 8.230 nan 0.000 0.471 188 L N 3.156 124.486 121.223 0.178 0.000 2.265 188 L HA 0.647 4.988 4.340 0.002 0.000 0.289 188 L C -0.178 176.806 176.870 0.190 0.000 1.033 188 L CA 0.592 55.530 54.840 0.163 0.000 0.814 188 L CB 1.118 43.228 42.059 0.084 0.000 1.203 188 L HN 0.713 nan 8.230 nan 0.000 0.423 189 S N 4.340 120.117 115.700 0.129 0.000 2.456 189 S HA 0.769 5.240 4.470 0.002 0.000 0.316 189 S C -0.698 173.908 174.600 0.010 0.000 1.089 189 S CA -0.583 57.624 58.200 0.011 0.000 1.101 189 S CB 1.447 64.661 63.200 0.023 0.000 0.995 189 S HN 0.435 nan 8.310 nan 0.000 0.468 190 V N 2.694 122.594 119.914 -0.023 0.000 2.604 190 V HA 0.597 4.718 4.120 0.002 0.000 0.305 190 V C 0.256 176.325 176.094 -0.042 0.000 1.043 190 V CA -1.075 61.246 62.300 0.036 0.000 0.888 190 V CB 1.912 33.807 31.823 0.120 0.000 0.995 190 V HN 0.914 nan 8.190 nan 0.000 0.429 191 S N 2.259 117.943 115.700 -0.027 0.000 2.584 191 S HA 0.626 5.097 4.470 0.002 0.000 0.273 191 S C -0.668 173.907 174.600 -0.042 0.000 1.311 191 S CA -0.382 57.790 58.200 -0.046 0.000 1.034 191 S CB 1.722 64.898 63.200 -0.039 0.000 0.939 191 S HN 0.823 nan 8.310 nan 0.000 0.513 192 D N -0.212 120.178 120.400 -0.015 0.000 2.744 192 D HA 0.656 5.297 4.640 0.002 0.000 0.304 192 D C -1.769 174.604 176.300 0.122 0.000 1.179 192 D CA -0.568 53.446 54.000 0.023 0.000 1.024 192 D CB 1.940 42.754 40.800 0.024 0.000 1.453 192 D HN 0.519 nan 8.370 nan 0.000 0.529 193 F N 0.638 120.565 119.950 -0.037 0.000 2.641 193 F HA 0.429 4.957 4.527 0.002 0.000 0.308 193 F C -1.801 173.995 175.800 -0.006 0.000 1.105 193 F CA -0.489 57.496 58.000 -0.025 0.000 0.964 193 F CB 1.626 40.609 39.000 -0.029 0.000 1.294 193 F HN 0.395 nan 8.300 nan 0.000 0.442 194 D N 2.174 122.020 120.400 -0.923 0.000 2.653 194 D HA 0.160 4.801 4.640 0.002 0.000 0.258 194 D C -0.762 175.016 176.300 -0.870 0.000 1.252 194 D CA -0.743 52.889 54.000 -0.613 0.000 0.777 194 D CB 0.766 41.415 40.800 -0.252 0.000 1.339 194 D HN 0.385 nan 8.370 nan 0.000 0.422 195 N N 0.146 118.577 118.700 -0.448 0.000 2.244 195 N HA -0.192 4.549 4.740 0.002 0.000 0.183 195 N C 1.570 176.949 175.510 -0.218 0.000 1.016 195 N CA 1.336 54.212 53.050 -0.290 0.000 0.866 195 N CB -0.008 38.420 38.487 -0.099 0.000 0.980 195 N HN 0.539 nan 8.380 nan 0.000 0.430 196 A N 1.069 123.776 122.820 -0.187 0.000 1.872 196 A HA -0.056 4.265 4.320 0.002 0.000 0.214 196 A C 2.130 179.635 177.584 -0.132 0.000 1.187 196 A CA 1.154 53.116 52.037 -0.125 0.000 0.614 196 A CB -0.172 18.772 19.000 -0.094 0.000 0.826 196 A HN 0.275 nan 8.150 nan 0.000 0.442 197 K N -1.553 118.743 120.400 -0.174 0.000 2.284 197 K HA 0.321 4.642 4.320 0.002 0.000 0.198 197 K C 1.268 177.769 176.600 -0.166 0.000 1.048 197 K CA 0.458 56.660 56.287 -0.143 0.000 0.987 197 K CB -0.008 32.415 32.500 -0.128 0.000 0.800 197 K HN 0.631 nan 8.250 nan 0.000 0.486 198 G N 1.746 110.353 108.800 -0.322 0.000 2.509 198 G HA2 -0.303 3.658 3.960 0.002 0.000 0.259 198 G HA3 -0.303 3.658 3.960 0.002 0.000 0.259 198 G C -0.481 174.316 174.900 -0.172 0.000 1.169 198 G CA -0.518 44.400 45.100 -0.304 0.000 0.953 198 G HN 0.114 nan 8.290 nan 0.000 0.563 199 L N 3.211 124.502 121.223 0.112 0.000 2.410 199 L HA 0.423 4.763 4.340 0.002 0.000 0.273 199 L C 0.740 177.627 176.870 0.028 0.000 1.144 199 L CA -0.113 54.818 54.840 0.152 0.000 0.863 199 L CB 0.375 42.517 42.059 0.139 0.000 1.140 199 L HN 0.903 nan 8.230 nan 0.000 0.463 200 N N 2.209 120.912 118.700 0.006 0.000 2.853 200 N HA 0.546 5.287 4.740 0.002 0.000 0.258 200 N C -1.529 173.942 175.510 -0.064 0.000 1.444 200 N CA -0.664 52.364 53.050 -0.037 0.000 0.837 200 N CB 2.211 40.661 38.487 -0.062 0.000 1.489 200 N HN 0.175 nan 8.380 nan 0.000 0.529 201 V N 0.427 120.275 119.914 -0.111 0.000 2.540 201 V HA 0.431 4.552 4.120 0.002 0.000 0.302 201 V C -0.435 175.454 176.094 -0.341 0.000 1.035 201 V CA -0.778 61.390 62.300 -0.219 0.000 0.873 201 V CB 1.656 33.326 31.823 -0.255 0.000 0.992 201 V HN 0.544 nan 8.190 nan 0.000 0.428 202 K N 3.420 123.596 120.400 -0.374 0.000 2.182 202 K HA 0.554 4.875 4.320 0.002 0.000 0.262 202 K C -0.829 175.377 176.600 -0.658 0.000 0.957 202 K CA -0.567 55.445 56.287 -0.457 0.000 0.842 202 K CB 1.348 33.646 32.500 -0.337 0.000 1.099 202 K HN 0.673 nan 8.250 nan 0.000 0.438 203 H N 2.601 121.417 119.070 -0.423 0.000 2.539 203 H HA 0.292 4.849 4.556 0.003 0.000 0.332 203 H C -0.809 174.252 175.328 -0.445 0.000 1.031 203 H CA -0.447 55.422 56.048 -0.300 0.000 1.206 203 H CB 0.934 30.601 29.762 -0.158 0.000 1.446 203 H HN 0.415 nan 8.280 nan 0.000 0.496 204 Y N 1.134 121.475 120.300 0.068 0.000 2.341 204 Y HA 0.193 4.744 4.550 0.002 0.000 0.338 204 Y C 0.661 176.579 175.900 0.031 0.000 0.965 204 Y CA -0.774 57.337 58.100 0.018 0.000 1.108 204 Y CB 1.725 40.153 38.460 -0.054 0.000 1.180 204 Y HN 0.385 nan 8.280 nan 0.000 0.458 205 K N 4.379 124.873 120.400 0.156 0.000 2.312 205 K HA 0.399 4.720 4.320 0.002 0.000 0.287 205 K C -0.886 175.760 176.600 0.077 0.000 1.062 205 K CA -0.172 56.172 56.287 0.096 0.000 0.934 205 K CB 0.294 32.825 32.500 0.051 0.000 1.027 205 K HN 0.700 nan 8.250 nan 0.000 0.478 206 I N 6.124 126.755 120.570 0.102 0.000 2.322 206 I HA 0.165 4.336 4.170 0.002 0.000 0.292 206 I C 0.393 176.560 176.117 0.084 0.000 1.060 206 I CA -0.325 61.033 61.300 0.098 0.000 1.309 206 I CB 0.743 38.828 38.000 0.142 0.000 1.415 206 I HN 0.494 nan 8.210 nan 0.000 0.492 207 R N 4.767 125.175 120.500 -0.153 0.000 2.607 207 R HA 0.790 5.131 4.340 0.002 0.000 0.261 207 R C -0.119 176.124 176.300 -0.096 0.000 1.051 207 R CA -0.784 55.163 56.100 -0.255 0.000 1.110 207 R CB 0.758 30.651 30.300 -0.679 0.000 1.158 207 R HN 0.541 nan 8.270 nan 0.000 0.543 208 K N 1.628 122.089 120.400 0.103 0.000 2.316 208 K HA 0.421 4.742 4.320 0.002 0.000 0.251 208 K C -0.506 176.289 176.600 0.324 0.000 0.934 208 K CA -0.699 55.712 56.287 0.206 0.000 0.802 208 K CB 0.977 33.527 32.500 0.083 0.000 1.171 208 K HN 0.492 nan 8.250 nan 0.000 0.426 209 L N 1.088 122.481 121.223 0.284 0.000 2.466 209 L HA 0.342 4.683 4.340 0.002 0.000 0.257 209 L C 2.062 178.964 176.870 0.053 0.000 1.189 209 L CA 0.488 55.415 54.840 0.145 0.000 0.813 209 L CB 1.233 43.287 42.059 -0.008 0.000 1.118 209 L HN 1.028 nan 8.230 nan 0.000 0.471 210 D N -0.711 119.706 120.400 0.028 0.000 2.269 210 D HA -0.107 4.534 4.640 0.002 0.000 0.208 210 D C 1.747 178.039 176.300 -0.013 0.000 0.963 210 D CA 1.192 55.199 54.000 0.011 0.000 0.864 210 D CB -0.051 40.755 40.800 0.011 0.000 0.936 210 D HN 0.685 nan 8.370 nan 0.000 0.505 211 S N -1.486 114.197 115.700 -0.029 0.000 2.593 211 S HA 0.434 4.905 4.470 0.002 0.000 0.217 211 S C 1.532 176.100 174.600 -0.053 0.000 0.966 211 S CA 0.684 58.860 58.200 -0.040 0.000 0.914 211 S CB -0.165 63.005 63.200 -0.050 0.000 0.776 211 S HN 1.624 nan 8.310 nan 0.000 0.523 212 G N -0.414 108.346 108.800 -0.067 0.000 2.858 212 G HA2 0.383 4.344 3.960 0.002 0.000 0.266 212 G HA3 0.383 4.344 3.960 0.002 0.000 0.266 212 G C -0.042 174.773 174.900 -0.142 0.000 1.023 212 G CA -0.463 44.568 45.100 -0.116 0.000 1.172 212 G HN 1.467 nan 8.290 nan 0.000 0.523 213 G N 0.205 108.893 108.800 -0.187 0.000 2.657 213 G HA2 0.633 4.594 3.960 0.002 0.000 0.303 213 G HA3 0.633 4.594 3.960 0.002 0.000 0.303 213 G C -0.672 174.225 174.900 -0.005 0.000 1.457 213 G CA -0.797 44.234 45.100 -0.116 0.000 0.982 213 G HN 0.727 nan 8.290 nan 0.000 0.583 214 F N 1.587 121.694 119.950 0.262 0.000 2.399 214 F HA 0.715 5.242 4.527 0.001 0.000 0.342 214 F C 0.622 176.700 175.800 0.464 0.000 1.106 214 F CA -0.160 58.031 58.000 0.317 0.000 1.196 214 F CB 1.112 40.267 39.000 0.258 0.000 1.163 214 F HN 0.624 nan 8.300 nan 0.000 0.547 215 Y N -0.042 120.512 120.300 0.423 0.000 2.638 215 Y HA 0.702 5.252 4.550 0.001 0.000 0.335 215 Y C -0.865 175.210 175.900 0.292 0.000 1.155 215 Y CA -1.231 57.068 58.100 0.332 0.000 1.046 215 Y CB 1.106 39.656 38.460 0.150 0.000 1.303 215 Y HN 0.410 nan 8.280 nan 0.000 0.460 216 I N 0.041 120.820 120.570 0.348 0.000 4.398 216 I HA 0.070 4.241 4.170 0.002 0.000 0.310 216 I C 0.645 176.913 176.117 0.253 0.000 1.232 216 I CA 0.601 62.008 61.300 0.178 0.000 1.312 216 I CB 1.207 39.256 38.000 0.081 0.000 1.347 216 I HN 0.843 nan 8.210 nan 0.000 0.454 217 T N -2.066 112.689 114.554 0.335 0.000 2.844 217 T HA 0.647 4.998 4.350 0.002 0.000 0.274 217 T C 0.261 175.106 174.700 0.241 0.000 0.991 217 T CA -0.135 62.119 62.100 0.256 0.000 0.983 217 T CB 1.404 70.398 68.868 0.210 0.000 1.310 217 T HN 0.083 nan 8.240 nan 0.000 0.596 218 S N -0.840 114.936 115.700 0.127 0.000 2.514 218 S HA 0.674 5.145 4.470 0.002 0.000 0.179 218 S C 0.778 175.368 174.600 -0.015 0.000 1.409 218 S CA -0.085 58.138 58.200 0.039 0.000 1.138 218 S CB -0.884 62.340 63.200 0.041 0.000 1.217 218 S HN 1.435 nan 8.310 nan 0.000 0.493 219 R N -0.235 120.233 120.500 -0.054 0.000 2.458 219 R HA 0.247 4.588 4.340 0.002 0.000 0.039 219 R C -0.056 176.149 176.300 -0.158 0.000 0.512 219 R CA 0.644 56.689 56.100 -0.092 0.000 0.900 219 R CB -1.641 28.630 30.300 -0.049 0.000 0.866 219 R HN 0.606 nan 8.270 nan 0.000 0.569 220 T N 1.412 115.857 114.554 -0.182 0.000 2.971 220 T HA 0.604 4.955 4.350 0.002 0.000 0.304 220 T C -0.855 173.562 174.700 -0.472 0.000 1.038 220 T CA -0.159 61.700 62.100 -0.400 0.000 1.007 220 T CB 1.594 70.230 68.868 -0.386 0.000 1.055 220 T HN 0.688 nan 8.240 nan 0.000 0.451 221 Q N 1.643 120.980 119.800 -0.773 0.000 2.495 221 Q HA 0.870 5.211 4.340 0.002 0.000 0.287 221 Q C -1.727 173.663 176.000 -1.017 0.000 1.078 221 Q CA -1.070 54.379 55.803 -0.590 0.000 0.793 221 Q CB 1.896 30.471 28.738 -0.273 0.000 1.459 221 Q HN 0.507 nan 8.270 nan 0.000 0.422 222 F N -0.418 119.573 119.950 0.068 0.000 2.613 222 F HA 0.403 4.931 4.527 0.001 0.000 0.314 222 F C 0.894 176.765 175.800 0.118 0.000 1.075 222 F CA -0.669 57.372 58.000 0.068 0.000 0.945 222 F CB 2.380 41.438 39.000 0.097 0.000 1.310 222 F HN 0.802 nan 8.300 nan 0.000 0.467 223 S N -0.877 114.989 115.700 0.277 0.000 2.478 223 S HA 0.188 4.659 4.470 0.002 0.000 0.222 223 S C 0.324 175.101 174.600 0.295 0.000 1.008 223 S CA 0.587 58.894 58.200 0.179 0.000 0.928 223 S CB -0.349 62.918 63.200 0.112 0.000 0.781 223 S HN 0.697 nan 8.310 nan 0.000 0.518 224 S N -0.453 115.504 115.700 0.429 0.000 2.607 224 S HA 0.597 5.068 4.470 0.002 0.000 0.273 224 S C 0.292 175.045 174.600 0.254 0.000 1.148 224 S CA -0.967 57.500 58.200 0.445 0.000 0.833 224 S CB 0.703 64.046 63.200 0.239 0.000 1.130 224 S HN 0.117 nan 8.310 nan 0.000 0.470 225 L N 0.865 122.035 121.223 -0.088 0.000 2.201 225 L HA -0.014 4.327 4.340 0.002 0.000 0.212 225 L C 2.886 179.653 176.870 -0.172 0.000 1.105 225 L CA 1.333 55.981 54.840 -0.319 0.000 0.775 225 L CB -0.423 41.368 42.059 -0.447 0.000 0.913 225 L HN 0.882 nan 8.230 nan 0.000 0.440 226 Q N 0.216 120.064 119.800 0.079 0.000 2.224 226 Q HA -0.231 4.110 4.340 0.002 0.000 0.203 226 Q C 2.372 178.347 176.000 -0.041 0.000 0.970 226 Q CA 1.811 57.693 55.803 0.132 0.000 0.865 226 Q CB 0.091 29.024 28.738 0.326 0.000 0.922 226 Q HN 0.611 nan 8.270 nan 0.000 0.445 227 Q N 0.638 120.426 119.800 -0.020 0.000 2.187 227 Q HA -0.032 4.309 4.340 0.002 0.000 0.199 227 Q C 1.788 177.586 176.000 -0.337 0.000 0.957 227 Q CA 1.198 56.989 55.803 -0.020 0.000 0.857 227 Q CB -0.668 28.167 28.738 0.162 0.000 0.929 227 Q HN 0.590 nan 8.270 nan 0.000 0.453 228 L N -0.163 120.680 121.223 -0.635 0.000 2.056 228 L HA -0.096 4.245 4.340 0.002 0.000 0.207 228 L C 2.460 178.938 176.870 -0.654 0.000 1.078 228 L CA 1.167 55.247 54.840 -1.266 0.000 0.749 228 L CB -0.056 41.546 42.059 -0.761 0.000 0.901 228 L HN 0.308 nan 8.230 nan 0.000 0.433 229 V N 0.258 119.846 119.914 -0.544 0.000 2.343 229 V HA -0.274 3.847 4.120 0.002 0.000 0.247 229 V C 2.811 178.648 176.094 -0.428 0.000 1.051 229 V CA 1.661 63.603 62.300 -0.596 0.000 1.036 229 V CB -1.113 30.110 31.823 -1.000 0.000 0.654 229 V HN 0.595 nan 8.190 nan 0.000 0.451 230 A N -0.827 121.814 122.820 -0.298 0.000 1.902 230 A HA -0.274 4.047 4.320 0.002 0.000 0.217 230 A C 2.175 179.669 177.584 -0.151 0.000 1.181 230 A CA 2.157 54.096 52.037 -0.164 0.000 0.623 230 A CB -0.762 18.202 19.000 -0.059 0.000 0.818 230 A HN 0.654 nan 8.150 nan 0.000 0.443 231 Y N -1.034 119.088 120.300 -0.296 0.000 2.163 231 Y HA -0.212 4.339 4.550 0.002 0.000 0.288 231 Y C 1.971 177.705 175.900 -0.276 0.000 1.136 231 Y CA 1.853 59.816 58.100 -0.230 0.000 1.147 231 Y CB -0.434 37.871 38.460 -0.258 0.000 0.987 231 Y HN 0.346 nan 8.280 nan 0.000 0.509 232 Y N 0.166 120.322 120.300 -0.239 0.000 2.616 232 Y HA -0.054 4.497 4.550 0.002 0.000 0.296 232 Y C 2.603 178.259 175.900 -0.407 0.000 1.154 232 Y CA 0.887 58.782 58.100 -0.341 0.000 1.325 232 Y CB -0.633 37.641 38.460 -0.311 0.000 1.007 232 Y HN 0.306 nan 8.280 nan 0.000 0.542 233 S N -1.665 113.860 115.700 -0.292 0.000 2.558 233 S HA 0.054 4.525 4.470 0.002 0.000 0.217 233 S C 1.456 175.885 174.600 -0.285 0.000 0.975 233 S CA 0.100 58.133 58.200 -0.277 0.000 0.912 233 S CB 0.073 63.129 63.200 -0.241 0.000 0.776 233 S HN 0.360 nan 8.310 nan 0.000 0.526 234 K N 0.303 120.435 120.400 -0.448 0.000 2.329 234 K HA 0.221 4.542 4.320 0.002 0.000 0.198 234 K C -0.090 176.012 176.600 -0.829 0.000 1.085 234 K CA 0.388 56.271 56.287 -0.675 0.000 0.961 234 K CB 0.240 32.170 32.500 -0.950 0.000 0.971 234 K HN 0.484 nan 8.250 nan 0.000 0.502 235 H N -1.267 117.577 119.070 -0.377 0.000 2.667 235 H HA 0.337 4.894 4.556 0.001 0.000 0.353 235 H C 0.183 175.383 175.328 -0.213 0.000 1.072 235 H CA -0.426 55.418 56.048 -0.339 0.000 1.214 235 H CB 2.120 31.579 29.762 -0.505 0.000 1.600 235 H HN 0.035 nan 8.280 nan 0.000 0.527 236 A N 2.123 124.932 122.820 -0.019 0.000 1.872 236 A HA -0.152 4.169 4.320 0.002 0.000 0.214 236 A C 0.800 178.463 177.584 0.132 0.000 1.187 236 A CA 1.213 53.256 52.037 0.010 0.000 0.614 236 A CB -0.500 18.460 19.000 -0.066 0.000 0.826 236 A HN 0.909 nan 8.150 nan 0.000 0.442 237 D N -2.006 118.460 120.400 0.110 0.000 2.810 237 D HA -0.033 4.608 4.640 0.002 0.000 0.224 237 D C 0.922 177.336 176.300 0.190 0.000 1.222 237 D CA 1.940 56.038 54.000 0.163 0.000 0.698 237 D CB -1.349 39.586 40.800 0.224 0.000 0.961 237 D HN 1.359 nan 8.370 nan 0.000 0.403 238 G N -0.728 108.126 108.800 0.090 0.000 2.284 238 G HA2 -0.266 3.695 3.960 0.002 0.000 0.216 238 G HA3 -0.266 3.695 3.960 0.002 0.000 0.216 238 G C 0.213 175.099 174.900 -0.024 0.000 1.009 238 G CA 0.013 45.148 45.100 0.058 0.000 0.625 238 G HN 0.541 nan 8.290 nan 0.000 0.501 239 L N 1.761 122.909 121.223 -0.126 0.000 2.453 239 L HA 0.442 4.783 4.340 0.002 0.000 0.261 239 L C 2.600 179.462 176.870 -0.013 0.000 1.179 239 L CA 0.265 54.940 54.840 -0.276 0.000 0.813 239 L CB 0.940 42.704 42.059 -0.490 0.000 1.110 239 L HN 0.731 nan 8.230 nan 0.000 0.466 240 C N 0.153 119.543 119.300 0.149 0.000 2.413 240 C HA -0.045 4.416 4.460 0.002 0.000 0.277 240 C C 1.000 176.085 174.990 0.158 0.000 1.265 240 C CA 0.380 59.498 59.018 0.167 0.000 1.752 240 C CB -0.996 26.865 27.740 0.202 0.000 1.998 240 C HN 0.771 nan 8.230 nan 0.000 0.489 241 H N 0.600 119.679 119.070 0.014 0.000 3.046 241 H HA 0.428 4.985 4.556 0.001 0.000 0.361 241 H C -0.720 174.574 175.328 -0.057 0.000 1.235 241 H CA -0.436 55.608 56.048 -0.006 0.000 1.146 241 H CB 1.592 31.364 29.762 0.017 0.000 1.859 241 H HN 0.539 nan 8.280 nan 0.000 0.548 242 R N 2.761 123.188 120.500 -0.122 0.000 2.615 242 R HA 0.353 4.694 4.340 0.002 0.000 0.270 242 R C -0.365 175.956 176.300 0.035 0.000 1.081 242 R CA -0.651 55.404 56.100 -0.075 0.000 1.154 242 R CB 0.646 30.850 30.300 -0.161 0.000 1.063 242 R HN 0.277 nan 8.270 nan 0.000 0.519 243 L N 2.757 123.883 121.223 -0.163 0.000 2.433 243 L HA 0.090 4.431 4.340 0.002 0.000 0.275 243 L C 1.196 178.033 176.870 -0.055 0.000 1.128 243 L CA -0.099 54.568 54.840 -0.289 0.000 0.875 243 L CB 1.005 42.470 42.059 -0.990 0.000 1.171 243 L HN 1.037 nan 8.230 nan 0.000 0.463 244 T N -1.205 113.430 114.554 0.136 0.000 3.000 244 T HA 0.066 4.417 4.350 0.002 0.000 0.248 244 T C 0.589 175.404 174.700 0.192 0.000 1.034 244 T CA -0.207 61.980 62.100 0.146 0.000 1.060 244 T CB 0.322 69.269 68.868 0.133 0.000 0.983 244 T HN 0.589 nan 8.240 nan 0.000 0.482 245 N N 0.414 119.283 118.700 0.281 0.000 2.431 245 N HA 0.260 5.001 4.740 0.002 0.000 0.275 245 N C -1.703 173.822 175.510 0.026 0.000 1.091 245 N CA -0.402 52.747 53.050 0.165 0.000 0.922 245 N CB 2.679 41.211 38.487 0.075 0.000 1.666 245 N HN -0.013 nan 8.380 nan 0.000 0.484 246 V N 2.286 122.132 119.914 -0.113 0.000 2.572 246 V HA 0.066 4.187 4.120 0.002 0.000 0.291 246 V C 1.142 177.120 176.094 -0.194 0.000 1.039 246 V CA -0.617 61.447 62.300 -0.392 0.000 1.055 246 V CB 0.558 32.310 31.823 -0.119 0.000 0.969 246 V HN 0.740 nan 8.190 nan 0.000 0.482 247 C N 8.890 128.028 119.300 -0.271 0.000 2.592 247 C HA 0.181 4.642 4.460 0.002 0.000 0.408 247 C C -1.612 173.441 174.990 0.104 0.000 1.436 247 C CA -0.988 57.962 59.018 -0.114 0.000 1.595 247 C CB -0.493 27.079 27.740 -0.280 0.000 2.487 247 C HN 0.759 nan 8.230 nan 0.000 0.610 248 P HA 0.308 nan 4.420 nan 0.000 0.272 248 P C 0.261 177.629 177.300 0.113 0.000 1.223 248 P CA 0.747 63.895 63.100 0.080 0.000 0.784 248 P CB 0.407 32.129 31.700 0.036 0.000 0.923 249 T N 0.000 114.593 114.554 0.065 0.000 3.816 249 T HA 0.000 4.351 4.350 0.002 0.000 0.228 249 T CA 0.000 62.117 62.100 0.028 0.000 1.349 249 T CB 0.000 68.884 68.868 0.027 0.000 0.612 249 T HN 0.000 nan 8.240 nan 0.000 0.658