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 1nzl_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 0.000 177.208 177.584 -0.626 0.000 1.274 147 A CA 0.000 52.012 52.037 -0.041 0.000 0.836 147 A CB 0.000 19.085 19.000 0.142 0.000 0.831 148 E N -1.267 118.575 120.200 -0.596 0.000 2.467 148 E HA 0.186 4.537 4.350 0.001 0.000 0.213 148 E C 1.249 177.558 176.600 -0.485 0.000 0.823 148 E CA 0.886 56.965 56.400 -0.534 0.000 1.233 148 E CB 0.396 29.945 29.700 -0.252 0.000 1.233 148 E HN 0.594 nan 8.360 nan 0.000 0.585 149 E N 0.356 120.315 120.200 -0.401 0.000 2.118 149 E HA -0.155 4.196 4.350 0.001 0.000 0.195 149 E C 1.111 177.713 176.600 0.004 0.000 0.992 149 E CA 1.863 58.163 56.400 -0.166 0.000 0.804 149 E CB -0.128 29.551 29.700 -0.036 0.000 0.741 149 E HN 0.551 nan 8.360 nan 0.000 0.458 150 W N -0.845 120.549 121.300 0.156 0.000 3.256 150 W HA 0.092 4.752 4.660 0.000 0.000 0.269 150 W C -0.081 176.609 176.519 0.285 0.000 1.310 150 W CA -0.643 56.768 57.345 0.109 0.000 1.673 150 W CB -0.638 28.782 29.460 -0.066 0.000 1.115 150 W HN -0.039 nan 8.180 nan 0.000 0.686 151 Y N 1.831 122.163 120.300 0.054 0.000 2.477 151 Y HA 0.253 4.804 4.550 0.000 0.000 0.349 151 Y C 0.034 176.126 175.900 0.319 0.000 0.977 151 Y CA -1.604 56.587 58.100 0.152 0.000 1.214 151 Y CB -0.018 38.321 38.460 -0.203 0.000 1.124 151 Y HN -0.210 nan 8.280 nan 0.000 0.521 152 F N 3.779 123.508 119.950 -0.367 0.000 2.732 152 F HA 0.264 4.791 4.527 0.000 0.000 0.303 152 F C 1.660 177.202 175.800 -0.431 0.000 1.110 152 F CA -0.041 57.776 58.000 -0.304 0.000 1.355 152 F CB -0.458 38.453 39.000 -0.150 0.000 1.081 152 F HN 0.816 nan 8.300 nan 0.000 0.565 153 G N 0.612 108.942 108.800 -0.784 0.000 2.622 153 G HA2 -0.364 3.596 3.960 0.001 0.000 0.307 153 G HA3 -0.364 3.596 3.960 0.001 0.000 0.307 153 G C 0.811 175.604 174.900 -0.178 0.000 1.226 153 G CA 0.477 45.247 45.100 -0.550 0.000 0.997 153 G HN 0.572 nan 8.290 nan 0.000 0.551 154 K N 0.073 120.433 120.400 -0.067 0.000 2.307 154 K HA 0.720 5.040 4.320 0.001 0.000 0.240 154 K C 0.227 176.819 176.600 -0.013 0.000 1.214 154 K CA 0.475 56.749 56.287 -0.022 0.000 1.149 154 K CB 0.100 32.598 32.500 -0.003 0.000 1.668 154 K HN 1.087 nan 8.250 nan 0.000 0.314 155 I N 1.040 121.610 120.570 -0.000 0.000 2.562 155 I HA 0.448 4.619 4.170 0.001 0.000 0.301 155 I C 0.777 176.900 176.117 0.010 0.000 1.003 155 I CA -0.523 60.792 61.300 0.025 0.000 1.127 155 I CB 2.286 40.340 38.000 0.090 0.000 1.304 155 I HN 0.597 nan 8.210 nan 0.000 0.446 156 T N 2.941 117.499 114.554 0.005 0.000 2.816 156 T HA 0.246 4.596 4.350 0.001 0.000 0.282 156 T C 1.125 175.810 174.700 -0.024 0.000 0.993 156 T CA -0.266 61.824 62.100 -0.015 0.000 0.994 156 T CB 1.160 70.019 68.868 -0.015 0.000 1.025 156 T HN 0.801 nan 8.240 nan 0.000 0.529 157 R N -0.141 120.317 120.500 -0.070 0.000 2.081 157 R HA -0.072 4.268 4.340 0.001 0.000 0.235 157 R C 2.507 178.790 176.300 -0.029 0.000 1.131 157 R CA 1.136 57.159 56.100 -0.129 0.000 0.960 157 R CB -0.239 29.909 30.300 -0.254 0.000 0.856 157 R HN 0.614 nan 8.270 nan 0.000 0.436 158 R N 1.125 121.615 120.500 -0.017 0.000 2.115 158 R HA -0.067 4.274 4.340 0.001 0.000 0.230 158 R C 1.615 177.932 176.300 0.027 0.000 1.111 158 R CA 1.810 57.917 56.100 0.012 0.000 0.976 158 R CB -0.134 30.167 30.300 0.002 0.000 0.870 158 R HN 0.396 nan 8.270 nan 0.000 0.445 159 E N -0.474 119.741 120.200 0.025 0.000 2.106 159 E HA -0.130 4.220 4.350 0.001 0.000 0.192 159 E C 1.776 178.410 176.600 0.057 0.000 0.984 159 E CA 1.478 57.901 56.400 0.038 0.000 0.806 159 E CB -0.068 29.655 29.700 0.038 0.000 0.750 159 E HN 0.500 nan 8.360 nan 0.000 0.458 160 S N 1.010 116.745 115.700 0.059 0.000 2.402 160 S HA -0.152 4.318 4.470 0.001 0.000 0.229 160 S C 1.791 176.423 174.600 0.053 0.000 1.021 160 S CA 0.881 59.114 58.200 0.055 0.000 0.974 160 S CB -0.161 63.078 63.200 0.065 0.000 0.800 160 S HN 0.215 nan 8.310 nan 0.000 0.484 161 E N 1.103 121.351 120.200 0.080 0.000 2.107 161 E HA -0.061 4.290 4.350 0.001 0.000 0.191 161 E C 2.319 178.938 176.600 0.032 0.000 0.982 161 E CA 0.756 57.192 56.400 0.059 0.000 0.809 161 E CB -0.175 29.576 29.700 0.085 0.000 0.756 161 E HN 0.540 nan 8.360 nan 0.000 0.459 162 R N 0.893 121.414 120.500 0.035 0.000 2.096 162 R HA -0.108 4.233 4.340 0.001 0.000 0.235 162 R C 2.241 178.558 176.300 0.030 0.000 1.127 162 R CA 0.928 57.045 56.100 0.029 0.000 0.968 162 R CB -0.055 30.262 30.300 0.029 0.000 0.861 162 R HN 0.141 nan 8.270 nan 0.000 0.440 163 L N 0.068 121.315 121.223 0.039 0.000 2.072 163 L HA -0.123 4.218 4.340 0.001 0.000 0.205 163 L C 2.199 179.079 176.870 0.017 0.000 1.079 163 L CA 0.959 55.827 54.840 0.046 0.000 0.752 163 L CB -0.246 41.867 42.059 0.091 0.000 0.906 163 L HN 0.240 nan 8.230 nan 0.000 0.436 164 L N -0.545 120.674 121.223 -0.005 0.000 2.291 164 L HA -0.132 4.209 4.340 0.001 0.000 0.214 164 L C 2.111 178.975 176.870 -0.010 0.000 1.120 164 L CA 0.582 55.408 54.840 -0.024 0.000 0.799 164 L CB -0.183 41.847 42.059 -0.048 0.000 0.925 164 L HN 0.271 nan 8.230 nan 0.000 0.446 165 L N -0.297 120.927 121.223 0.002 0.000 2.610 165 L HA -0.031 4.310 4.340 0.001 0.000 0.232 165 L C 0.949 177.827 176.870 0.013 0.000 1.149 165 L CA -0.250 54.596 54.840 0.010 0.000 0.872 165 L CB -0.595 41.473 42.059 0.014 0.000 0.992 165 L HN 0.282 nan 8.230 nan 0.000 0.447 166 N N 1.968 120.673 118.700 0.009 0.000 2.365 166 N HA -0.049 4.691 4.740 0.001 0.000 0.265 166 N C -1.386 174.125 175.510 0.003 0.000 1.288 166 N CA -0.972 52.083 53.050 0.008 0.000 0.869 166 N CB 1.150 39.642 38.487 0.010 0.000 1.071 166 N HN -0.006 nan 8.380 nan 0.000 0.480 167 P HA -0.105 nan 4.420 nan 0.000 0.225 167 P C 0.090 177.378 177.300 -0.019 0.000 1.148 167 P CA 1.245 64.341 63.100 -0.007 0.000 0.779 167 P CB 0.354 32.051 31.700 -0.004 0.000 0.780 168 E N -0.782 119.410 120.200 -0.013 0.000 2.478 168 E HA 0.029 4.380 4.350 0.001 0.000 0.194 168 E C 0.113 176.703 176.600 -0.017 0.000 1.045 168 E CA -0.163 56.227 56.400 -0.016 0.000 0.868 168 E CB -0.244 29.451 29.700 -0.008 0.000 0.885 168 E HN 0.272 nan 8.360 nan 0.000 0.505 169 N N 2.811 121.501 118.700 -0.016 0.000 2.442 169 N HA 0.112 4.853 4.740 0.001 0.000 0.265 169 N C -2.417 173.073 175.510 -0.034 0.000 1.138 169 N CA -1.241 51.798 53.050 -0.017 0.000 0.956 169 N CB 0.570 39.049 38.487 -0.014 0.000 1.067 169 N HN -0.068 nan 8.380 nan 0.000 0.474 170 P HA 0.130 nan 4.420 nan 0.000 0.272 170 P C 0.070 177.313 177.300 -0.096 0.000 1.230 170 P CA -0.397 62.670 63.100 -0.055 0.000 0.788 170 P CB 0.785 32.469 31.700 -0.026 0.000 0.949 171 R N 1.073 121.471 120.500 -0.170 0.000 2.570 171 R HA 0.306 4.647 4.340 0.001 0.000 0.277 171 R C 0.969 176.982 176.300 -0.478 0.000 1.039 171 R CA 1.296 57.199 56.100 -0.329 0.000 1.065 171 R CB -0.754 29.288 30.300 -0.429 0.000 0.964 171 R HN 0.832 nan 8.270 nan 0.000 0.428 172 G N 2.328 110.928 108.800 -0.334 0.000 2.159 172 G HA2 -0.234 3.726 3.960 0.001 0.000 0.227 172 G HA3 -0.234 3.726 3.960 0.001 0.000 0.227 172 G C 0.060 175.015 174.900 0.092 0.000 0.986 172 G CA 0.128 45.169 45.100 -0.098 0.000 0.651 172 G HN 0.652 nan 8.290 nan 0.000 0.523 173 T N 1.224 115.815 114.554 0.062 0.000 2.930 173 T HA 0.564 4.914 4.350 0.001 0.000 0.306 173 T C -0.016 174.793 174.700 0.181 0.000 1.045 173 T CA 1.100 63.270 62.100 0.116 0.000 1.134 173 T CB 0.742 69.619 68.868 0.014 0.000 0.961 173 T HN 1.192 nan 8.240 nan 0.000 0.545 174 F N 1.458 121.372 119.950 -0.061 0.000 2.789 174 F HA 0.831 5.358 4.527 0.000 0.000 0.319 174 F C -2.068 173.643 175.800 -0.149 0.000 1.168 174 F CA -1.995 55.950 58.000 -0.092 0.000 0.934 174 F CB 0.865 39.822 39.000 -0.071 0.000 1.375 174 F HN 0.506 nan 8.300 nan 0.000 0.480 175 L N -0.442 120.628 121.223 -0.256 0.000 2.622 175 L HA 0.900 5.241 4.340 0.001 0.000 0.258 175 L C -1.905 174.974 176.870 0.014 0.000 0.996 175 L CA -1.084 53.492 54.840 -0.439 0.000 0.858 175 L CB 1.582 42.981 42.059 -1.099 0.000 1.449 175 L HN 0.624 nan 8.230 nan 0.000 0.411 176 V N 1.107 121.127 119.914 0.177 0.000 2.628 176 V HA 0.887 5.008 4.120 0.001 0.000 0.306 176 V C -0.187 176.034 176.094 0.213 0.000 1.045 176 V CA -0.406 62.090 62.300 0.325 0.000 0.905 176 V CB 1.756 33.935 31.823 0.594 0.000 0.997 176 V HN 1.030 nan 8.190 nan 0.000 0.436 177 R N 2.097 122.724 120.500 0.211 0.000 2.831 177 R HA 0.683 5.023 4.340 0.001 0.000 0.266 177 R C -1.044 175.393 176.300 0.228 0.000 1.051 177 R CA -1.030 55.126 56.100 0.094 0.000 0.943 177 R CB 1.942 32.265 30.300 0.038 0.000 1.228 177 R HN 0.542 nan 8.270 nan 0.000 0.467 178 E N 0.880 121.145 120.200 0.108 0.000 2.366 178 E HA 0.082 4.433 4.350 0.001 0.000 0.266 178 E C -0.584 176.005 176.600 -0.017 0.000 1.051 178 E CA -0.375 56.041 56.400 0.026 0.000 0.884 178 E CB 1.421 31.121 29.700 0.000 0.000 1.006 178 E HN 0.421 nan 8.360 nan 0.000 0.417 179 S N 1.466 117.122 115.700 -0.075 0.000 2.525 179 S HA -0.070 4.400 4.470 0.001 0.000 0.285 179 S C 0.898 175.470 174.600 -0.048 0.000 1.283 179 S CA 0.081 58.253 58.200 -0.047 0.000 1.072 179 S CB 0.537 63.704 63.200 -0.055 0.000 0.867 179 S HN 0.601 nan 8.310 nan 0.000 0.492 180 E N 2.684 122.856 120.200 -0.046 0.000 2.250 180 E HA 0.009 4.359 4.350 0.001 0.000 0.192 180 E C 0.817 177.392 176.600 -0.041 0.000 0.986 180 E CA 0.626 56.999 56.400 -0.045 0.000 0.849 180 E CB 0.188 29.853 29.700 -0.058 0.000 0.797 180 E HN 0.848 nan 8.360 nan 0.000 0.482 185 A N -0.127 122.594 122.820 -0.165 0.000 2.256 185 A HA 0.965 5.286 4.320 0.001 0.000 0.318 185 A C -0.821 176.566 177.584 -0.329 0.000 1.103 185 A CA -0.584 51.393 52.037 -0.100 0.000 0.860 185 A CB 1.119 20.127 19.000 0.014 0.000 1.182 185 A HN 0.354 nan 8.150 nan 0.000 0.501 186 Y N -1.948 118.443 120.300 0.151 0.000 2.659 186 Y HA 0.604 5.156 4.550 0.003 0.000 0.333 186 Y C 0.053 176.019 175.900 0.108 0.000 1.064 186 Y CA -0.828 57.358 58.100 0.143 0.000 1.141 186 Y CB 1.944 40.493 38.460 0.149 0.000 1.316 186 Y HN 0.665 nan 8.280 nan 0.000 0.509 187 C N 1.802 121.275 119.300 0.288 0.000 2.535 187 C HA 0.536 4.996 4.460 0.001 0.000 0.319 187 C C -1.138 173.980 174.990 0.214 0.000 1.171 187 C CA -0.852 58.286 59.018 0.200 0.000 1.394 187 C CB 1.116 28.932 27.740 0.127 0.000 1.990 187 C HN 0.611 nan 8.230 nan 0.000 0.466 188 L N 3.358 124.705 121.223 0.206 0.000 2.265 188 L HA 0.607 4.948 4.340 0.001 0.000 0.289 188 L C -0.113 176.888 176.870 0.218 0.000 1.033 188 L CA 0.653 55.613 54.840 0.200 0.000 0.814 188 L CB 1.015 43.147 42.059 0.123 0.000 1.203 188 L HN 0.726 nan 8.230 nan 0.000 0.423 189 S N 4.186 119.986 115.700 0.167 0.000 2.437 189 S HA 0.795 5.265 4.470 0.001 0.000 0.305 189 S C -0.666 173.963 174.600 0.048 0.000 1.109 189 S CA -0.585 57.649 58.200 0.057 0.000 1.099 189 S CB 1.522 64.776 63.200 0.088 0.000 1.004 189 S HN 0.429 nan 8.310 nan 0.000 0.475 190 V N 2.621 122.533 119.914 -0.004 0.000 2.735 190 V HA 0.575 4.696 4.120 0.001 0.000 0.310 190 V C 0.204 176.284 176.094 -0.023 0.000 1.061 190 V CA -1.061 61.275 62.300 0.060 0.000 0.913 190 V CB 2.092 34.004 31.823 0.149 0.000 1.005 190 V HN 0.938 nan 8.190 nan 0.000 0.428 191 S N 2.034 117.728 115.700 -0.009 0.000 2.584 191 S HA 0.668 5.139 4.470 0.001 0.000 0.273 191 S C -0.685 173.896 174.600 -0.031 0.000 1.311 191 S CA -0.258 57.923 58.200 -0.032 0.000 1.034 191 S CB 1.689 64.873 63.200 -0.027 0.000 0.939 191 S HN 0.859 nan 8.310 nan 0.000 0.513 192 D N -0.440 119.957 120.400 -0.006 0.000 2.677 192 D HA 0.679 5.319 4.640 0.001 0.000 0.298 192 D C -1.859 174.514 176.300 0.121 0.000 1.250 192 D CA -0.593 53.425 54.000 0.030 0.000 0.888 192 D CB 1.625 42.441 40.800 0.027 0.000 1.397 192 D HN 0.500 nan 8.370 nan 0.000 0.461 193 F N 0.730 120.662 119.950 -0.030 0.000 2.641 193 F HA 0.522 5.050 4.527 0.001 0.000 0.308 193 F C -1.806 173.993 175.800 -0.001 0.000 1.105 193 F CA -0.452 57.536 58.000 -0.019 0.000 0.964 193 F CB 1.654 40.640 39.000 -0.023 0.000 1.294 193 F HN 0.433 nan 8.300 nan 0.000 0.442 194 D N 2.049 121.857 120.400 -0.988 0.000 2.622 194 D HA 0.174 4.814 4.640 0.001 0.000 0.255 194 D C -0.662 175.058 176.300 -0.966 0.000 1.246 194 D CA -0.750 52.847 54.000 -0.671 0.000 0.795 194 D CB 0.820 41.454 40.800 -0.278 0.000 1.369 194 D HN 0.389 nan 8.370 nan 0.000 0.425 195 N N -0.048 118.372 118.700 -0.468 0.000 2.244 195 N HA -0.175 4.565 4.740 0.001 0.000 0.183 195 N C 1.585 176.963 175.510 -0.220 0.000 1.016 195 N CA 1.231 54.107 53.050 -0.290 0.000 0.866 195 N CB -0.012 38.424 38.487 -0.086 0.000 0.980 195 N HN 0.532 nan 8.380 nan 0.000 0.430 196 A N 1.067 123.772 122.820 -0.192 0.000 1.872 196 A HA -0.064 4.257 4.320 0.001 0.000 0.214 196 A C 2.118 179.622 177.584 -0.133 0.000 1.187 196 A CA 1.185 53.146 52.037 -0.127 0.000 0.614 196 A CB -0.149 18.793 19.000 -0.097 0.000 0.826 196 A HN 0.294 nan 8.150 nan 0.000 0.442 197 K N -1.769 118.521 120.400 -0.184 0.000 2.308 197 K HA 0.338 4.658 4.320 0.001 0.000 0.197 197 K C 1.247 177.752 176.600 -0.159 0.000 1.049 197 K CA 0.454 56.654 56.287 -0.146 0.000 0.991 197 K CB 0.087 32.507 32.500 -0.133 0.000 0.836 197 K HN 0.617 nan 8.250 nan 0.000 0.500 198 G N 1.806 110.411 108.800 -0.325 0.000 2.498 198 G HA2 -0.295 3.666 3.960 0.001 0.000 0.251 198 G HA3 -0.295 3.666 3.960 0.001 0.000 0.251 198 G C -0.483 174.364 174.900 -0.088 0.000 1.170 198 G CA -0.541 44.419 45.100 -0.233 0.000 0.944 198 G HN 0.101 nan 8.290 nan 0.000 0.567 199 L N 3.115 124.451 121.223 0.189 0.000 2.410 199 L HA 0.442 4.782 4.340 0.001 0.000 0.273 199 L C 0.683 177.579 176.870 0.043 0.000 1.152 199 L CA -0.162 54.787 54.840 0.182 0.000 0.855 199 L CB 0.482 42.629 42.059 0.146 0.000 1.129 199 L HN 0.922 nan 8.230 nan 0.000 0.463 200 N N 1.991 120.699 118.700 0.013 0.000 2.853 200 N HA 0.535 5.276 4.740 0.001 0.000 0.258 200 N C -1.555 173.917 175.510 -0.063 0.000 1.444 200 N CA -0.647 52.382 53.050 -0.034 0.000 0.837 200 N CB 2.216 40.666 38.487 -0.060 0.000 1.489 200 N HN 0.188 nan 8.380 nan 0.000 0.529 201 V N 0.436 120.281 119.914 -0.116 0.000 2.540 201 V HA 0.444 4.564 4.120 0.001 0.000 0.302 201 V C -0.439 175.433 176.094 -0.370 0.000 1.035 201 V CA -0.762 61.401 62.300 -0.230 0.000 0.873 201 V CB 1.662 33.327 31.823 -0.262 0.000 0.992 201 V HN 0.548 nan 8.190 nan 0.000 0.428 202 K N 3.252 123.409 120.400 -0.405 0.000 2.164 202 K HA 0.570 4.890 4.320 0.001 0.000 0.258 202 K C -0.828 175.330 176.600 -0.736 0.000 0.951 202 K CA -0.593 55.392 56.287 -0.504 0.000 0.844 202 K CB 1.388 33.658 32.500 -0.384 0.000 1.099 202 K HN 0.671 nan 8.250 nan 0.000 0.435 203 H N 2.434 121.217 119.070 -0.477 0.000 2.539 203 H HA 0.292 4.849 4.556 0.002 0.000 0.332 203 H C -0.810 174.219 175.328 -0.498 0.000 1.031 203 H CA -0.457 55.380 56.048 -0.351 0.000 1.206 203 H CB 0.924 30.583 29.762 -0.172 0.000 1.446 203 H HN 0.402 nan 8.280 nan 0.000 0.496 204 Y N 1.186 121.531 120.300 0.074 0.000 2.341 204 Y HA 0.212 4.763 4.550 0.001 0.000 0.338 204 Y C 0.698 176.618 175.900 0.033 0.000 0.965 204 Y CA -0.724 57.386 58.100 0.017 0.000 1.108 204 Y CB 1.612 40.035 38.460 -0.062 0.000 1.180 204 Y HN 0.371 nan 8.280 nan 0.000 0.458 205 K N 4.058 124.549 120.400 0.152 0.000 2.297 205 K HA 0.438 4.759 4.320 0.001 0.000 0.286 205 K C -0.902 175.744 176.600 0.077 0.000 1.053 205 K CA -0.228 56.117 56.287 0.096 0.000 0.940 205 K CB 0.426 32.955 32.500 0.047 0.000 1.019 205 K HN 0.696 nan 8.250 nan 0.000 0.475 206 I N 5.979 126.617 120.570 0.113 0.000 2.291 206 I HA 0.201 4.372 4.170 0.001 0.000 0.290 206 I C 0.316 176.498 176.117 0.107 0.000 1.050 206 I CA -0.452 60.923 61.300 0.125 0.000 1.245 206 I CB 0.908 39.037 38.000 0.215 0.000 1.405 206 I HN 0.491 nan 8.210 nan 0.000 0.478 207 R N 4.571 124.973 120.500 -0.164 0.000 2.553 207 R HA 0.759 5.100 4.340 0.001 0.000 0.263 207 R C -0.049 176.214 176.300 -0.060 0.000 1.066 207 R CA -0.725 55.224 56.100 -0.251 0.000 1.135 207 R CB 0.608 30.506 30.300 -0.670 0.000 1.148 207 R HN 0.529 nan 8.270 nan 0.000 0.558 208 K N 1.652 122.111 120.400 0.098 0.000 2.324 208 K HA 0.394 4.715 4.320 0.001 0.000 0.253 208 K C -0.521 176.232 176.600 0.255 0.000 0.932 208 K CA -0.679 55.697 56.287 0.149 0.000 0.799 208 K CB 0.971 33.488 32.500 0.028 0.000 1.154 208 K HN 0.481 nan 8.250 nan 0.000 0.425 209 L N 1.509 122.858 121.223 0.210 0.000 2.418 209 L HA 0.303 4.643 4.340 0.001 0.000 0.265 209 L C 2.013 178.900 176.870 0.028 0.000 1.143 209 L CA 0.415 55.316 54.840 0.101 0.000 0.809 209 L CB 1.347 43.392 42.059 -0.023 0.000 1.124 209 L HN 1.044 nan 8.230 nan 0.000 0.456 210 D N -0.214 120.195 120.400 0.015 0.000 2.310 210 D HA -0.120 4.520 4.640 0.001 0.000 0.212 210 D C 1.656 177.945 176.300 -0.017 0.000 0.965 210 D CA 1.342 55.343 54.000 0.002 0.000 0.879 210 D CB -0.051 40.750 40.800 0.003 0.000 0.921 210 D HN 0.698 nan 8.370 nan 0.000 0.510 211 S N -2.014 113.667 115.700 -0.031 0.000 2.556 211 S HA 0.452 4.923 4.470 0.001 0.000 0.216 211 S C 1.606 176.177 174.600 -0.049 0.000 0.970 211 S CA 0.689 58.865 58.200 -0.039 0.000 0.912 211 S CB 0.294 63.466 63.200 -0.047 0.000 0.790 211 S HN 1.612 nan 8.310 nan 0.000 0.504 212 G N -0.149 108.612 108.800 -0.064 0.000 2.970 212 G HA2 0.323 4.283 3.960 0.001 0.000 0.249 212 G HA3 0.323 4.283 3.960 0.001 0.000 0.249 212 G C -0.069 174.753 174.900 -0.130 0.000 1.113 212 G CA -0.529 44.507 45.100 -0.107 0.000 1.119 212 G HN 1.199 nan 8.290 nan 0.000 0.552 213 G N -0.343 108.370 108.800 -0.144 0.000 2.753 213 G HA2 0.679 4.640 3.960 0.001 0.000 0.295 213 G HA3 0.679 4.640 3.960 0.001 0.000 0.295 213 G C -0.651 174.267 174.900 0.029 0.000 1.437 213 G CA -0.858 44.197 45.100 -0.075 0.000 1.094 213 G HN 0.470 nan 8.290 nan 0.000 0.540 214 F N 1.830 121.927 119.950 0.244 0.000 2.412 214 F HA 0.639 5.166 4.527 0.000 0.000 0.348 214 F C 0.479 176.532 175.800 0.421 0.000 1.102 214 F CA -0.128 58.055 58.000 0.306 0.000 1.196 214 F CB 1.018 40.180 39.000 0.271 0.000 1.144 214 F HN 0.592 nan 8.300 nan 0.000 0.541 215 Y N 0.801 121.339 120.300 0.397 0.000 2.624 215 Y HA 0.652 5.202 4.550 0.001 0.000 0.334 215 Y C -0.919 175.141 175.900 0.266 0.000 1.155 215 Y CA -1.221 57.053 58.100 0.291 0.000 1.046 215 Y CB 0.925 39.450 38.460 0.109 0.000 1.316 215 Y HN 0.406 nan 8.280 nan 0.000 0.457 216 I N 0.444 121.178 120.570 0.273 0.000 4.033 216 I HA 0.065 4.236 4.170 0.001 0.000 0.296 216 I C 0.711 176.955 176.117 0.212 0.000 1.210 216 I CA 0.577 61.947 61.300 0.117 0.000 1.341 216 I CB 0.964 38.994 38.000 0.050 0.000 1.369 216 I HN 0.835 nan 8.210 nan 0.000 0.453 217 T N -1.968 112.774 114.554 0.314 0.000 2.910 217 T HA 0.573 4.924 4.350 0.001 0.000 0.279 217 T C 0.403 175.272 174.700 0.282 0.000 0.989 217 T CA -0.182 62.072 62.100 0.257 0.000 0.968 217 T CB 1.511 70.499 68.868 0.200 0.000 1.135 217 T HN 0.135 nan 8.240 nan 0.000 0.562 218 S N -0.879 114.909 115.700 0.146 0.000 2.738 218 S HA 0.612 5.082 4.470 0.001 0.000 0.227 218 S C 1.030 175.608 174.600 -0.037 0.000 1.311 218 S CA -0.190 58.032 58.200 0.037 0.000 1.249 218 S CB -0.949 62.276 63.200 0.042 0.000 1.030 218 S HN 1.256 nan 8.310 nan 0.000 0.512 219 R N -0.286 120.179 120.500 -0.059 0.000 2.344 219 R HA 0.375 4.716 4.340 0.001 0.000 0.186 219 R C -0.046 176.159 176.300 -0.159 0.000 0.603 219 R CA 0.662 56.704 56.100 -0.097 0.000 0.827 219 R CB -1.092 29.177 30.300 -0.051 0.000 1.419 219 R HN 0.389 nan 8.270 nan 0.000 0.489 220 T N 1.512 115.951 114.554 -0.191 0.000 2.991 220 T HA 0.519 4.870 4.350 0.001 0.000 0.303 220 T C -0.953 173.445 174.700 -0.503 0.000 1.015 220 T CA -0.407 61.451 62.100 -0.403 0.000 1.007 220 T CB 1.515 70.133 68.868 -0.416 0.000 1.034 220 T HN 0.607 nan 8.240 nan 0.000 0.446 221 Q N 1.874 121.237 119.800 -0.729 0.000 2.433 221 Q HA 0.871 5.211 4.340 0.001 0.000 0.279 221 Q C -1.673 173.757 176.000 -0.950 0.000 1.105 221 Q CA -1.036 54.416 55.803 -0.585 0.000 0.815 221 Q CB 1.911 30.485 28.738 -0.274 0.000 1.403 221 Q HN 0.478 nan 8.270 nan 0.000 0.435 222 F N -0.123 119.881 119.950 0.090 0.000 2.599 222 F HA 0.347 4.874 4.527 0.000 0.000 0.311 222 F C 0.881 176.781 175.800 0.167 0.000 1.076 222 F CA -0.814 57.242 58.000 0.094 0.000 0.937 222 F CB 2.458 41.521 39.000 0.106 0.000 1.282 222 F HN 0.808 nan 8.300 nan 0.000 0.460 223 S N -0.754 115.130 115.700 0.307 0.000 2.522 223 S HA 0.174 4.644 4.470 0.001 0.000 0.227 223 S C 0.348 175.151 174.600 0.339 0.000 0.986 223 S CA 0.602 58.937 58.200 0.225 0.000 0.929 223 S CB -0.465 62.819 63.200 0.140 0.000 0.769 223 S HN 0.691 nan 8.310 nan 0.000 0.529 224 S N -0.699 115.261 115.700 0.432 0.000 2.656 224 S HA 0.576 5.047 4.470 0.001 0.000 0.273 224 S C 0.214 174.886 174.600 0.121 0.000 1.168 224 S CA -0.962 57.465 58.200 0.379 0.000 0.817 224 S CB 0.494 63.813 63.200 0.198 0.000 1.146 224 S HN 0.097 nan 8.310 nan 0.000 0.475 225 L N 0.774 121.866 121.223 -0.217 0.000 2.240 225 L HA 0.035 4.376 4.340 0.001 0.000 0.211 225 L C 2.905 179.662 176.870 -0.189 0.000 1.106 225 L CA 1.207 55.819 54.840 -0.380 0.000 0.793 225 L CB -0.400 41.387 42.059 -0.454 0.000 0.927 225 L HN 0.879 nan 8.230 nan 0.000 0.446 226 Q N 0.183 120.015 119.800 0.054 0.000 2.119 226 Q HA -0.261 4.079 4.340 0.001 0.000 0.201 226 Q C 2.378 178.322 176.000 -0.093 0.000 0.972 226 Q CA 2.179 58.048 55.803 0.110 0.000 0.847 226 Q CB 0.054 28.947 28.738 0.259 0.000 0.903 226 Q HN 0.584 nan 8.270 nan 0.000 0.433 227 Q N 0.787 120.545 119.800 -0.070 0.000 2.119 227 Q HA -0.090 4.251 4.340 0.001 0.000 0.201 227 Q C 1.845 177.546 176.000 -0.498 0.000 0.972 227 Q CA 1.418 57.159 55.803 -0.103 0.000 0.847 227 Q CB -0.857 27.945 28.738 0.107 0.000 0.903 227 Q HN 0.616 nan 8.270 nan 0.000 0.433 228 L N -0.136 120.647 121.223 -0.734 0.000 2.056 228 L HA -0.113 4.228 4.340 0.001 0.000 0.207 228 L C 2.458 178.929 176.870 -0.665 0.000 1.078 228 L CA 1.342 55.420 54.840 -1.271 0.000 0.749 228 L CB -0.107 41.593 42.059 -0.597 0.000 0.901 228 L HN 0.313 nan 8.230 nan 0.000 0.433 229 V N 0.277 119.855 119.914 -0.560 0.000 2.427 229 V HA -0.241 3.880 4.120 0.001 0.000 0.248 229 V C 2.807 178.632 176.094 -0.449 0.000 1.051 229 V CA 1.561 63.501 62.300 -0.600 0.000 1.048 229 V CB -1.017 30.210 31.823 -0.994 0.000 0.666 229 V HN 0.600 nan 8.190 nan 0.000 0.456 230 A N -0.929 121.688 122.820 -0.339 0.000 1.930 230 A HA -0.243 4.078 4.320 0.001 0.000 0.217 230 A C 2.150 179.600 177.584 -0.223 0.000 1.175 230 A CA 1.914 53.823 52.037 -0.214 0.000 0.627 230 A CB -0.694 18.240 19.000 -0.110 0.000 0.815 230 A HN 0.620 nan 8.150 nan 0.000 0.443 231 Y N -0.899 119.164 120.300 -0.394 0.000 2.133 231 Y HA -0.224 4.326 4.550 0.001 0.000 0.287 231 Y C 1.991 177.656 175.900 -0.392 0.000 1.134 231 Y CA 1.943 59.829 58.100 -0.357 0.000 1.133 231 Y CB -0.452 37.716 38.460 -0.487 0.000 0.987 231 Y HN 0.357 nan 8.280 nan 0.000 0.502 232 Y N 0.052 120.201 120.300 -0.252 0.000 2.616 232 Y HA -0.077 4.473 4.550 0.001 0.000 0.296 232 Y C 2.684 178.347 175.900 -0.395 0.000 1.154 232 Y CA 0.927 58.837 58.100 -0.317 0.000 1.325 232 Y CB -0.654 37.636 38.460 -0.283 0.000 1.007 232 Y HN 0.298 nan 8.280 nan 0.000 0.542 233 S N -1.249 114.266 115.700 -0.308 0.000 2.496 233 S HA -0.004 4.466 4.470 0.001 0.000 0.224 233 S C 1.577 175.996 174.600 -0.302 0.000 0.996 233 S CA 0.336 58.365 58.200 -0.285 0.000 0.927 233 S CB 0.025 63.074 63.200 -0.251 0.000 0.774 233 S HN 0.378 nan 8.310 nan 0.000 0.524 234 K N 0.095 120.211 120.400 -0.474 0.000 2.313 234 K HA 0.209 4.529 4.320 0.001 0.000 0.197 234 K C -0.122 175.968 176.600 -0.850 0.000 1.061 234 K CA 0.395 56.273 56.287 -0.680 0.000 0.980 234 K CB 0.220 32.188 32.500 -0.887 0.000 0.888 234 K HN 0.489 nan 8.250 nan 0.000 0.502 235 H N -1.309 117.512 119.070 -0.414 0.000 2.679 235 H HA 0.310 4.867 4.556 0.001 0.000 0.360 235 H C 0.245 175.450 175.328 -0.205 0.000 1.105 235 H CA -0.446 55.385 56.048 -0.362 0.000 1.196 235 H CB 2.130 31.557 29.762 -0.559 0.000 1.636 235 H HN 0.001 nan 8.280 nan 0.000 0.531 236 A N 1.855 124.677 122.820 0.003 0.000 1.872 236 A HA -0.133 4.187 4.320 0.001 0.000 0.214 236 A C 0.769 178.453 177.584 0.167 0.000 1.187 236 A CA 1.153 53.214 52.037 0.041 0.000 0.614 236 A CB -0.413 18.561 19.000 -0.043 0.000 0.826 236 A HN 0.871 nan 8.150 nan 0.000 0.442 237 D N -1.907 118.574 120.400 0.134 0.000 2.755 237 D HA -0.072 4.569 4.640 0.001 0.000 0.227 237 D C 0.935 177.355 176.300 0.200 0.000 1.211 237 D CA 1.992 56.102 54.000 0.184 0.000 0.663 237 D CB -1.380 39.584 40.800 0.273 0.000 0.983 237 D HN 1.296 nan 8.370 nan 0.000 0.407 238 G N -1.389 107.468 108.800 0.096 0.000 2.278 238 G HA2 -0.249 3.712 3.960 0.001 0.000 0.210 238 G HA3 -0.249 3.712 3.960 0.001 0.000 0.210 238 G C 0.169 175.055 174.900 -0.024 0.000 1.000 238 G CA 0.013 45.148 45.100 0.058 0.000 0.635 238 G HN 0.467 nan 8.290 nan 0.000 0.495 239 L N 1.673 122.825 121.223 -0.118 0.000 2.456 239 L HA 0.450 4.791 4.340 0.001 0.000 0.257 239 L C 2.587 179.446 176.870 -0.017 0.000 1.162 239 L CA 0.196 54.866 54.840 -0.284 0.000 0.808 239 L CB 0.881 42.636 42.059 -0.507 0.000 1.136 239 L HN 0.678 nan 8.230 nan 0.000 0.466 240 C N -0.529 118.854 119.300 0.138 0.000 2.413 240 C HA -0.023 4.438 4.460 0.001 0.000 0.277 240 C C 0.953 176.044 174.990 0.169 0.000 1.265 240 C CA 0.332 59.453 59.018 0.171 0.000 1.752 240 C CB -1.050 26.817 27.740 0.213 0.000 1.998 240 C HN 0.777 nan 8.230 nan 0.000 0.489 241 H N 0.489 119.572 119.070 0.021 0.000 3.068 241 H HA 0.385 4.942 4.556 0.001 0.000 0.342 241 H C -0.719 174.586 175.328 -0.040 0.000 1.284 241 H CA -0.429 55.622 56.048 0.004 0.000 1.181 241 H CB 1.514 31.292 29.762 0.026 0.000 1.898 241 H HN 0.520 nan 8.280 nan 0.000 0.540 242 R N 2.876 123.340 120.500 -0.060 0.000 2.707 242 R HA 0.360 4.701 4.340 0.001 0.000 0.270 242 R C -0.425 175.910 176.300 0.059 0.000 1.083 242 R CA -0.628 55.450 56.100 -0.035 0.000 1.182 242 R CB 0.631 30.852 30.300 -0.131 0.000 1.084 242 R HN 0.280 nan 8.270 nan 0.000 0.528 243 L N 2.239 123.383 121.223 -0.132 0.000 2.360 243 L HA 0.143 4.484 4.340 0.001 0.000 0.276 243 L C 1.129 177.971 176.870 -0.048 0.000 1.121 243 L CA -0.150 54.543 54.840 -0.245 0.000 0.845 243 L CB 1.281 42.825 42.059 -0.858 0.000 1.143 243 L HN 1.043 nan 8.230 nan 0.000 0.452 244 T N -1.625 113.000 114.554 0.117 0.000 2.954 244 T HA 0.109 4.459 4.350 0.001 0.000 0.252 244 T C 0.487 175.288 174.700 0.168 0.000 0.983 244 T CA -0.274 61.901 62.100 0.126 0.000 0.941 244 T CB 0.347 69.284 68.868 0.114 0.000 1.141 244 T HN 0.577 nan 8.240 nan 0.000 0.500 245 N N 0.423 119.281 118.700 0.263 0.000 2.431 245 N HA 0.305 5.045 4.740 0.001 0.000 0.275 245 N C -1.723 173.834 175.510 0.079 0.000 1.091 245 N CA -0.337 52.815 53.050 0.169 0.000 0.922 245 N CB 2.756 41.292 38.487 0.082 0.000 1.666 245 N HN -0.013 nan 8.380 nan 0.000 0.484 246 V N 2.230 122.120 119.914 -0.040 0.000 2.555 246 V HA 0.099 4.220 4.120 0.001 0.000 0.286 246 V C 1.067 177.071 176.094 -0.151 0.000 1.044 246 V CA -0.660 61.465 62.300 -0.291 0.000 1.026 246 V CB 0.701 32.489 31.823 -0.058 0.000 0.981 246 V HN 0.732 nan 8.190 nan 0.000 0.480 247 C N 8.875 128.032 119.300 -0.239 0.000 2.592 247 C HA 0.194 4.654 4.460 0.001 0.000 0.408 247 C C -1.617 173.451 174.990 0.130 0.000 1.436 247 C CA -0.983 57.986 59.018 -0.080 0.000 1.595 247 C CB -0.512 27.087 27.740 -0.234 0.000 2.487 247 C HN 0.755 nan 8.230 nan 0.000 0.610 248 P HA 0.327 nan 4.420 nan 0.000 0.272 248 P C 0.243 177.607 177.300 0.108 0.000 1.223 248 P CA 0.736 63.886 63.100 0.084 0.000 0.784 248 P CB 0.413 32.137 31.700 0.041 0.000 0.923 249 T N 0.000 114.586 114.554 0.054 0.000 3.816 249 T HA 0.000 4.351 4.350 0.001 0.000 0.228 249 T CA 0.000 62.108 62.100 0.014 0.000 1.349 249 T CB 0.000 68.880 68.868 0.020 0.000 0.612 249 T HN 0.000 nan 8.240 nan 0.000 0.658