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 3db3_1_A DATA FIRST_RESID 127 DATA SEQUENCE WDETELGLYK VNEYVDARDT NXGAWFEAQV VRVTRKXXXX XXXXXXXXXX DATA SEQUENCE XXXEDVIYHV KYDDYPENGV VQXNSRDVRA RARTIIKWQD LEVGQVVXLN DATA SEQUENCE YNPDNPKERG FWYDAEISRK RETRTARELY ANVVLGDDSL NDCRIIFVDE DATA SEQUENCE VFKIERP 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 127 W HA 0.000 nan 4.660 nan 0.000 0.303 127 W C 0.000 176.482 176.519 -0.061 0.000 1.175 127 W CA 0.000 57.360 57.345 0.025 0.000 1.226 127 W CB 0.000 29.459 29.460 -0.001 0.000 1.126 128 D N 0.885 121.268 120.400 -0.029 0.000 2.538 128 D HA 0.438 5.079 4.640 0.002 0.000 0.231 128 D C 0.875 177.161 176.300 -0.024 0.000 1.229 128 D CA 0.852 54.828 54.000 -0.039 0.000 0.828 128 D CB 0.401 41.181 40.800 -0.033 0.000 1.035 128 D HN 0.573 nan 8.370 nan 0.000 0.495 129 E N 0.769 120.963 120.200 -0.010 0.000 3.012 129 E HA 0.234 4.586 4.350 0.002 0.000 0.228 129 E C 0.368 176.964 176.600 -0.007 0.000 1.184 129 E CA -0.525 55.871 56.400 -0.008 0.000 1.407 129 E CB -0.453 29.244 29.700 -0.005 0.000 1.438 129 E HN -0.129 nan 8.360 nan 0.000 0.435 130 T N 1.549 116.095 114.554 -0.012 0.000 2.903 130 T HA 0.411 4.762 4.350 0.002 0.000 0.299 130 T C 0.492 175.187 174.700 -0.010 0.000 1.041 130 T CA 1.242 63.337 62.100 -0.009 0.000 1.138 130 T CB 0.326 69.185 68.868 -0.015 0.000 1.040 130 T HN 0.926 nan 8.240 nan 0.000 0.524 131 E N 1.743 121.937 120.200 -0.010 0.000 2.391 131 E HA 0.743 5.095 4.350 0.002 0.000 0.256 131 E C -1.734 174.862 176.600 -0.008 0.000 0.975 131 E CA -0.764 55.627 56.400 -0.015 0.000 0.881 131 E CB 0.789 30.470 29.700 -0.031 0.000 1.728 131 E HN 0.511 nan 8.360 nan 0.000 0.446 132 L N 0.421 121.638 121.223 -0.009 0.000 2.446 132 L HA 0.720 5.061 4.340 0.002 0.000 0.268 132 L C 0.555 177.425 176.870 -0.001 0.000 0.975 132 L CA 0.127 54.970 54.840 0.005 0.000 0.848 132 L CB 1.782 43.846 42.059 0.009 0.000 1.225 132 L HN 0.933 nan 8.230 nan 0.000 0.410 133 G N 1.491 110.300 108.800 0.014 0.000 3.247 133 G HA2 0.465 4.426 3.960 0.002 0.000 0.199 133 G HA3 0.465 4.426 3.960 0.002 0.000 0.199 133 G C 0.872 175.786 174.900 0.023 0.000 1.172 133 G CA -0.430 44.675 45.100 0.008 0.000 0.844 133 G HN 0.471 nan 8.290 nan 0.000 0.619 134 L N -1.177 120.043 121.223 -0.005 0.000 1.976 134 L HA 0.005 4.346 4.340 0.002 0.000 0.223 134 L C 0.903 177.536 176.870 -0.394 0.000 1.081 134 L CA 1.057 55.751 54.840 -0.244 0.000 0.784 134 L CB -1.188 40.645 42.059 -0.376 0.000 0.896 134 L HN 0.280 nan 8.230 nan 0.000 0.438 135 Y N -0.139 120.254 120.300 0.155 0.000 2.453 135 Y HA 0.581 5.131 4.550 0.001 0.000 0.326 135 Y C 0.192 176.175 175.900 0.139 0.000 1.186 135 Y CA -1.112 57.003 58.100 0.025 0.000 1.200 135 Y CB 0.899 39.219 38.460 -0.234 0.000 1.247 135 Y HN -0.054 nan 8.280 nan 0.000 0.482 136 K N 0.242 120.771 120.400 0.214 0.000 2.238 136 K HA 0.579 4.900 4.320 0.002 0.000 0.239 136 K C -1.140 175.520 176.600 0.100 0.000 0.987 136 K CA -1.120 55.250 56.287 0.140 0.000 0.857 136 K CB 1.700 34.248 32.500 0.081 0.000 1.154 136 K HN 0.304 nan 8.250 nan 0.000 0.439 137 V N 3.713 123.672 119.914 0.075 0.000 2.557 137 V HA -0.101 4.020 4.120 0.002 0.000 0.301 137 V C 0.554 176.633 176.094 -0.023 0.000 1.026 137 V CA 0.775 63.096 62.300 0.035 0.000 1.137 137 V CB -0.306 31.533 31.823 0.028 0.000 0.917 137 V HN 0.873 nan 8.190 nan 0.000 0.484 138 N N 1.666 120.319 118.700 -0.078 0.000 2.997 138 N HA -0.155 4.587 4.740 0.002 0.000 0.214 138 N C 0.449 175.766 175.510 -0.322 0.000 0.904 138 N CA 1.220 54.160 53.050 -0.183 0.000 1.021 138 N CB -0.573 37.837 38.487 -0.127 0.000 1.040 138 N HN 0.923 nan 8.380 nan 0.000 0.573 139 E N 0.472 120.549 120.200 -0.205 0.000 2.360 139 E HA 0.092 4.443 4.350 0.002 0.000 0.269 139 E C -0.586 175.839 176.600 -0.291 0.000 1.022 139 E CA -0.270 56.015 56.400 -0.191 0.000 0.887 139 E CB 0.361 30.037 29.700 -0.040 0.000 0.990 139 E HN 0.030 nan 8.360 nan 0.000 0.426 140 Y N 3.726 123.998 120.300 -0.047 0.000 2.436 140 Y HA 0.227 4.778 4.550 0.002 0.000 0.336 140 Y C 0.552 176.375 175.900 -0.129 0.000 1.049 140 Y CA -0.264 57.796 58.100 -0.067 0.000 1.294 140 Y CB 0.524 38.955 38.460 -0.049 0.000 1.179 140 Y HN 0.300 nan 8.280 nan 0.000 0.520 141 V N -0.703 119.197 119.914 -0.024 0.000 3.119 141 V HA 0.662 4.783 4.120 0.002 0.000 0.311 141 V C -0.948 175.110 176.094 -0.060 0.000 1.259 141 V CA -1.083 61.115 62.300 -0.169 0.000 1.067 141 V CB 2.381 33.968 31.823 -0.393 0.000 1.123 141 V HN 0.406 nan 8.190 nan 0.000 0.463 142 D N 0.852 121.212 120.400 -0.066 0.000 2.185 142 D HA 0.818 5.459 4.640 0.002 0.000 0.247 142 D C -0.454 176.060 176.300 0.356 0.000 1.027 142 D CA 0.297 54.382 54.000 0.142 0.000 0.861 142 D CB 1.830 42.645 40.800 0.024 0.000 1.202 142 D HN 1.169 nan 8.370 nan 0.000 0.453 143 A N 2.516 125.606 122.820 0.450 0.000 2.374 143 A HA 0.516 4.837 4.320 0.002 0.000 0.305 143 A C -0.379 177.227 177.584 0.036 0.000 1.053 143 A CA -0.740 51.444 52.037 0.245 0.000 0.726 143 A CB 1.381 20.438 19.000 0.096 0.000 1.229 143 A HN 0.435 nan 8.150 nan 0.000 0.431 144 R N 1.793 121.950 120.500 -0.572 0.000 2.221 144 R HA 0.210 4.551 4.340 0.002 0.000 0.327 144 R C -1.038 175.076 176.300 -0.310 0.000 1.033 144 R CA -0.329 55.214 56.100 -0.928 0.000 0.887 144 R CB 0.544 29.932 30.300 -1.520 0.000 1.057 144 R HN 0.855 nan 8.270 nan 0.000 0.455 145 D N 2.245 122.569 120.400 -0.127 0.000 2.371 145 D HA -0.003 4.638 4.640 0.002 0.000 0.256 145 D C 0.711 176.944 176.300 -0.112 0.000 1.193 145 D CA 0.376 54.333 54.000 -0.072 0.000 0.881 145 D CB 1.313 42.067 40.800 -0.078 0.000 1.143 145 D HN 0.398 nan 8.370 nan 0.000 0.473 146 T N 3.169 117.671 114.554 -0.087 0.000 2.746 146 T HA -0.158 4.193 4.350 0.002 0.000 0.267 146 T C 1.067 175.740 174.700 -0.046 0.000 1.039 146 T CA 0.571 62.631 62.100 -0.067 0.000 1.142 146 T CB -0.281 68.558 68.868 -0.048 0.000 0.866 146 T HN 0.537 nan 8.240 nan 0.000 0.444 150 A N -0.036 122.681 122.820 -0.172 0.000 2.302 150 A HA 0.698 5.019 4.320 0.002 0.000 0.285 150 A C -0.768 176.549 177.584 -0.444 0.000 1.105 150 A CA -0.442 51.286 52.037 -0.515 0.000 0.816 150 A CB 0.622 19.130 19.000 -0.819 0.000 1.067 150 A HN 0.293 nan 8.150 nan 0.000 0.489 151 W N 0.712 121.785 121.300 -0.378 0.000 2.390 151 W HA 0.613 5.275 4.660 0.002 0.000 0.312 151 W C -0.890 175.372 176.519 -0.429 0.000 1.123 151 W CA 0.199 57.420 57.345 -0.208 0.000 1.202 151 W CB 1.077 30.472 29.460 -0.108 0.000 1.251 151 W HN 0.462 nan 8.180 nan 0.000 0.511 152 F N 1.285 121.393 119.950 0.264 0.000 2.551 152 F HA 0.318 4.845 4.527 0.001 0.000 0.316 152 F C 0.156 176.108 175.800 0.253 0.000 1.089 152 F CA -1.530 56.603 58.000 0.221 0.000 0.915 152 F CB 1.450 40.510 39.000 0.099 0.000 1.186 152 F HN 0.177 nan 8.300 nan 0.000 0.456 153 E N 1.584 121.991 120.200 0.345 0.000 2.414 153 E HA 0.489 4.840 4.350 0.002 0.000 0.263 153 E C -0.423 176.370 176.600 0.321 0.000 1.000 153 E CA 0.048 56.585 56.400 0.229 0.000 0.914 153 E CB 0.622 30.395 29.700 0.123 0.000 0.948 153 E HN 0.698 nan 8.360 nan 0.000 0.444 154 A N 2.711 125.662 122.820 0.218 0.000 2.568 154 A HA 0.646 4.967 4.320 0.002 0.000 0.291 154 A C -1.485 176.150 177.584 0.085 0.000 1.159 154 A CA -0.765 51.360 52.037 0.146 0.000 0.679 154 A CB 1.808 20.818 19.000 0.017 0.000 1.285 154 A HN 0.507 nan 8.150 nan 0.000 0.428 155 Q N 0.232 120.026 119.800 -0.009 0.000 2.315 155 Q HA 0.564 4.905 4.340 0.002 0.000 0.273 155 Q C -1.832 174.105 176.000 -0.105 0.000 1.053 155 Q CA -0.626 55.118 55.803 -0.097 0.000 0.817 155 Q CB 2.324 30.974 28.738 -0.146 0.000 1.326 155 Q HN 0.654 nan 8.270 nan 0.000 0.423 156 V N 4.591 124.438 119.914 -0.112 0.000 2.470 156 V HA 0.053 4.174 4.120 0.002 0.000 0.276 156 V C 0.929 177.016 176.094 -0.012 0.000 1.040 156 V CA 0.139 62.425 62.300 -0.023 0.000 1.008 156 V CB 0.941 32.782 31.823 0.031 0.000 0.990 156 V HN 0.775 nan 8.190 nan 0.000 0.477 157 V N 4.795 124.727 119.914 0.029 0.000 2.672 157 V HA 0.186 4.307 4.120 0.002 0.000 0.242 157 V C 0.769 176.887 176.094 0.040 0.000 1.059 157 V CA 0.780 63.090 62.300 0.017 0.000 1.081 157 V CB -0.570 31.259 31.823 0.009 0.000 0.752 157 V HN 0.977 nan 8.190 nan 0.000 0.472 158 R N -0.467 120.095 120.500 0.104 0.000 2.764 158 R HA 0.770 5.112 4.340 0.002 0.000 0.270 158 R C -2.008 174.427 176.300 0.224 0.000 1.014 158 R CA -0.748 55.416 56.100 0.106 0.000 0.904 158 R CB 2.301 32.598 30.300 -0.005 0.000 1.236 158 R HN -0.093 nan 8.270 nan 0.000 0.466 159 V N 0.987 120.993 119.914 0.153 0.000 2.444 159 V HA 0.538 4.659 4.120 0.002 0.000 0.294 159 V C -0.110 176.012 176.094 0.047 0.000 1.022 159 V CA -0.540 61.813 62.300 0.088 0.000 0.850 159 V CB 1.471 33.331 31.823 0.061 0.000 0.992 159 V HN 1.035 nan 8.190 nan 0.000 0.426 160 T N 1.083 115.656 114.554 0.032 0.000 2.907 160 T HA 0.897 5.248 4.350 0.002 0.000 0.290 160 T C -0.155 174.512 174.700 -0.055 0.000 1.066 160 T CA -0.702 61.414 62.100 0.025 0.000 1.012 160 T CB 1.895 70.844 68.868 0.135 0.000 1.184 160 T HN 0.949 nan 8.240 nan 0.000 0.522 161 R N 0.164 120.642 120.500 -0.036 0.000 2.265 161 R HA 0.828 5.169 4.340 0.002 0.000 0.328 161 R C 0.348 176.625 176.300 -0.038 0.000 0.969 161 R CA -0.340 55.728 56.100 -0.052 0.000 0.832 161 R CB -0.780 29.497 30.300 -0.039 0.000 1.139 161 R HN 1.233 nan 8.270 nan 0.000 0.457 181 D N 2.023 122.411 120.400 -0.020 0.000 2.755 181 D HA 0.521 5.162 4.640 0.002 0.000 0.257 181 D C 0.095 176.352 176.300 -0.071 0.000 1.291 181 D CA -0.102 53.880 54.000 -0.029 0.000 0.836 181 D CB 0.224 41.011 40.800 -0.021 0.000 1.059 181 D HN 0.032 nan 8.370 nan 0.000 0.486 182 V N 0.691 120.534 119.914 -0.118 0.000 3.003 182 V HA 0.382 4.503 4.120 0.002 0.000 0.305 182 V C 0.293 176.193 176.094 -0.324 0.000 1.078 182 V CA -0.608 61.544 62.300 -0.246 0.000 1.083 182 V CB 1.708 33.306 31.823 -0.375 0.000 1.039 182 V HN 0.441 nan 8.190 nan 0.000 0.481 183 I N 2.844 123.192 120.570 -0.369 0.000 2.378 183 I HA 0.372 4.543 4.170 0.002 0.000 0.291 183 I C -0.780 175.019 176.117 -0.530 0.000 0.992 183 I CA -0.577 60.500 61.300 -0.373 0.000 1.154 183 I CB 1.309 39.147 38.000 -0.271 0.000 1.315 183 I HN 0.509 nan 8.210 nan 0.000 0.448 184 Y N 4.515 124.705 120.300 -0.183 0.000 2.320 184 Y HA 0.326 4.878 4.550 0.002 0.000 0.334 184 Y C 0.669 176.384 175.900 -0.308 0.000 1.055 184 Y CA -0.348 57.669 58.100 -0.139 0.000 1.143 184 Y CB 0.747 39.189 38.460 -0.029 0.000 1.193 184 Y HN 0.364 nan 8.280 nan 0.000 0.477 185 H N 2.950 122.084 119.070 0.107 0.000 2.556 185 H HA 0.472 5.030 4.556 0.002 0.000 0.310 185 H C -0.892 174.436 175.328 0.001 0.000 1.057 185 H CA -0.434 55.630 56.048 0.027 0.000 1.264 185 H CB 1.538 31.301 29.762 0.002 0.000 1.404 185 H HN 0.381 nan 8.280 nan 0.000 0.462 186 V N 4.704 124.622 119.914 0.007 0.000 2.735 186 V HA 0.239 4.360 4.120 0.002 0.000 0.310 186 V C -0.316 175.662 176.094 -0.193 0.000 1.061 186 V CA -0.880 61.353 62.300 -0.111 0.000 0.913 186 V CB 2.532 34.237 31.823 -0.197 0.000 1.005 186 V HN 0.733 nan 8.190 nan 0.000 0.428 187 K N 3.774 124.073 120.400 -0.169 0.000 2.259 187 K HA 0.621 4.942 4.320 0.002 0.000 0.252 187 K C -1.512 175.006 176.600 -0.137 0.000 0.936 187 K CA -0.746 55.456 56.287 -0.143 0.000 0.810 187 K CB 1.676 34.164 32.500 -0.021 0.000 1.143 187 K HN 0.481 nan 8.250 nan 0.000 0.427 188 Y N 1.747 122.091 120.300 0.074 0.000 2.319 188 Y HA -0.007 4.544 4.550 0.001 0.000 0.328 188 Y C 0.922 176.911 175.900 0.148 0.000 1.133 188 Y CA -0.301 57.876 58.100 0.127 0.000 1.265 188 Y CB 1.159 39.702 38.460 0.138 0.000 1.218 188 Y HN 0.758 nan 8.280 nan 0.000 0.508 189 D N 0.718 121.314 120.400 0.327 0.000 2.104 189 D HA -0.169 4.472 4.640 0.002 0.000 0.194 189 D C 0.734 177.112 176.300 0.129 0.000 0.994 189 D CA 1.712 55.835 54.000 0.205 0.000 0.830 189 D CB 0.029 40.933 40.800 0.175 0.000 0.959 189 D HN 0.597 nan 8.370 nan 0.000 0.452 190 D N -1.236 119.231 120.400 0.112 0.000 2.363 190 D HA 0.014 4.655 4.640 0.002 0.000 0.214 190 D C -0.252 175.725 176.300 -0.538 0.000 1.093 190 D CA 0.031 53.903 54.000 -0.213 0.000 0.837 190 D CB 0.277 40.886 40.800 -0.318 0.000 0.948 190 D HN 0.343 nan 8.370 nan 0.000 0.507 191 Y N 0.223 120.567 120.300 0.073 0.000 2.477 191 Y HA 0.220 4.772 4.550 0.003 0.000 0.340 191 Y C -1.690 174.255 175.900 0.075 0.000 0.987 191 Y CA -1.594 56.523 58.100 0.028 0.000 1.127 191 Y CB 1.334 39.733 38.460 -0.102 0.000 1.139 191 Y HN -0.131 nan 8.280 nan 0.000 0.637 192 P HA -0.209 nan 4.420 nan 0.000 0.220 192 P C 1.195 178.552 177.300 0.095 0.000 1.148 192 P CA 1.525 64.689 63.100 0.106 0.000 0.803 192 P CB 0.434 32.170 31.700 0.059 0.000 0.782 193 E N -0.014 120.241 120.200 0.091 0.000 2.409 193 E HA -0.143 4.208 4.350 0.002 0.000 0.198 193 E C 1.185 177.829 176.600 0.074 0.000 1.024 193 E CA 0.691 57.133 56.400 0.069 0.000 0.861 193 E CB -1.167 28.568 29.700 0.058 0.000 0.788 193 E HN 0.312 nan 8.360 nan 0.000 0.521 194 N N 1.099 119.865 118.700 0.109 0.000 2.467 194 N HA 0.032 4.773 4.740 0.002 0.000 0.184 194 N C 0.970 176.533 175.510 0.089 0.000 1.106 194 N CA 0.819 53.927 53.050 0.097 0.000 0.892 194 N CB 0.536 39.102 38.487 0.130 0.000 0.969 194 N HN 0.374 nan 8.380 nan 0.000 0.454 195 G N 0.698 109.546 108.800 0.080 0.000 2.562 195 G HA2 -0.285 3.676 3.960 0.002 0.000 0.250 195 G HA3 -0.285 3.676 3.960 0.002 0.000 0.250 195 G C -0.467 174.453 174.900 0.033 0.000 1.269 195 G CA -0.396 44.733 45.100 0.049 0.000 0.919 195 G HN 0.055 nan 8.290 nan 0.000 0.574 196 V N 0.324 120.249 119.914 0.018 0.000 2.427 196 V HA 0.588 4.709 4.120 0.002 0.000 0.286 196 V C 0.550 176.652 176.094 0.014 0.000 1.034 196 V CA -0.462 61.842 62.300 0.006 0.000 0.893 196 V CB 1.301 33.138 31.823 0.024 0.000 0.982 196 V HN 0.860 nan 8.190 nan 0.000 0.452 197 V N 5.211 125.106 119.914 -0.031 0.000 2.680 197 V HA 0.428 4.550 4.120 0.002 0.000 0.309 197 V C 0.030 176.098 176.094 -0.043 0.000 1.052 197 V CA -0.739 61.541 62.300 -0.033 0.000 0.908 197 V CB 1.880 33.662 31.823 -0.069 0.000 1.001 197 V HN 0.923 nan 8.190 nan 0.000 0.431 201 S N 2.129 117.943 115.700 0.191 0.000 2.440 201 S HA -0.219 4.252 4.470 0.002 0.000 0.238 201 S C 1.614 176.388 174.600 0.291 0.000 1.010 201 S CA 1.152 59.572 58.200 0.367 0.000 0.972 201 S CB -0.347 63.029 63.200 0.294 0.000 0.774 201 S HN 0.755 nan 8.310 nan 0.000 0.501 202 R N 0.923 121.541 120.500 0.197 0.000 2.280 202 R HA 0.100 4.442 4.340 0.002 0.000 0.207 202 R C 0.241 176.686 176.300 0.242 0.000 1.043 202 R CA 1.252 57.470 56.100 0.198 0.000 1.006 202 R CB -0.377 30.006 30.300 0.140 0.000 0.885 202 R HN 0.299 nan 8.270 nan 0.000 0.467 203 D N 1.312 121.822 120.400 0.184 0.000 2.402 203 D HA 0.084 4.725 4.640 0.002 0.000 0.216 203 D C -0.248 176.134 176.300 0.137 0.000 1.128 203 D CA 0.142 54.179 54.000 0.061 0.000 0.833 203 D CB 1.328 42.088 40.800 -0.067 0.000 0.971 203 D HN 0.127 nan 8.370 nan 0.000 0.503 204 V N -0.026 120.055 119.914 0.279 0.000 2.760 204 V HA 0.754 4.875 4.120 0.002 0.000 0.309 204 V C -1.345 174.815 176.094 0.111 0.000 1.077 204 V CA -0.806 61.609 62.300 0.191 0.000 0.910 204 V CB 2.757 34.501 31.823 -0.132 0.000 1.008 204 V HN 0.130 nan 8.190 nan 0.000 0.424 205 R N 4.646 125.077 120.500 -0.115 0.000 2.781 205 R HA 0.880 5.222 4.340 0.002 0.000 0.269 205 R C -0.327 175.661 176.300 -0.519 0.000 1.025 205 R CA -0.370 55.561 56.100 -0.283 0.000 0.914 205 R CB 1.628 31.827 30.300 -0.168 0.000 1.236 205 R HN 1.450 nan 8.270 nan 0.000 0.465 206 A N 1.761 124.351 122.820 -0.383 0.000 2.561 206 A HA 0.120 4.441 4.320 0.002 0.000 0.234 206 A C 0.079 177.519 177.584 -0.240 0.000 1.055 206 A CA -0.022 51.862 52.037 -0.255 0.000 0.756 206 A CB 0.056 19.027 19.000 -0.050 0.000 0.986 206 A HN 0.611 nan 8.150 nan 0.000 0.505 207 R N 1.070 121.448 120.500 -0.203 0.000 2.570 207 R HA 0.242 4.584 4.340 0.002 0.000 0.277 207 R C 0.709 176.855 176.300 -0.255 0.000 1.039 207 R CA 0.468 56.432 56.100 -0.227 0.000 1.065 207 R CB 0.353 30.548 30.300 -0.176 0.000 0.964 207 R HN 0.860 nan 8.270 nan 0.000 0.428 208 A N 3.187 125.776 122.820 -0.385 0.000 2.565 208 A HA -0.052 4.269 4.320 0.002 0.000 0.237 208 A C 1.045 178.455 177.584 -0.291 0.000 1.053 208 A CA 0.318 52.115 52.037 -0.400 0.000 0.755 208 A CB 0.134 18.657 19.000 -0.796 0.000 0.980 208 A HN 1.007 nan 8.150 nan 0.000 0.506 209 R N 0.631 121.124 120.500 -0.011 0.000 2.576 209 R HA 0.157 4.499 4.340 0.002 0.000 0.237 209 R C -0.459 175.978 176.300 0.228 0.000 0.917 209 R CA 0.271 56.427 56.100 0.092 0.000 1.002 209 R CB 0.253 30.563 30.300 0.015 0.000 1.428 209 R HN 0.475 nan 8.270 nan 0.000 0.603 210 T N 2.715 117.415 114.554 0.242 0.000 2.770 210 T HA 0.430 4.782 4.350 0.002 0.000 0.283 210 T C -0.294 174.405 174.700 -0.003 0.000 0.988 210 T CA -0.529 61.631 62.100 0.101 0.000 0.957 210 T CB 1.820 70.717 68.868 0.049 0.000 0.930 210 T HN 0.036 nan 8.240 nan 0.000 0.443 211 I N 4.123 124.561 120.570 -0.221 0.000 2.371 211 I HA 0.274 4.445 4.170 0.002 0.000 0.290 211 I C 0.331 176.352 176.117 -0.160 0.000 1.028 211 I CA -0.506 60.559 61.300 -0.392 0.000 1.345 211 I CB 0.870 38.625 38.000 -0.409 0.000 1.407 211 I HN 0.586 nan 8.210 nan 0.000 0.501 212 I N 6.904 127.406 120.570 -0.113 0.000 2.337 212 I HA 0.137 4.308 4.170 0.002 0.000 0.291 212 I C 0.588 176.693 176.117 -0.019 0.000 1.046 212 I CA -0.568 60.704 61.300 -0.046 0.000 1.324 212 I CB 0.280 38.267 38.000 -0.022 0.000 1.409 212 I HN 0.414 nan 8.210 nan 0.000 0.494 213 K N 5.624 126.023 120.400 -0.002 0.000 2.414 213 K HA -0.096 4.225 4.320 0.002 0.000 0.272 213 K C 0.981 177.636 176.600 0.091 0.000 0.993 213 K CA -0.050 56.270 56.287 0.054 0.000 0.964 213 K CB 0.758 33.286 32.500 0.048 0.000 0.925 213 K HN 0.666 nan 8.250 nan 0.000 0.487 214 W N 2.568 123.859 121.300 -0.015 0.000 2.275 214 W HA -0.398 4.263 4.660 0.002 0.000 0.321 214 W C 1.023 177.540 176.519 -0.003 0.000 1.269 214 W CA 2.119 59.460 57.345 -0.006 0.000 1.274 214 W CB -0.056 29.401 29.460 -0.006 0.000 1.141 214 W HN 0.685 nan 8.180 nan 0.000 0.493 215 Q N 0.064 119.859 119.800 -0.009 0.000 2.170 215 Q HA -0.174 4.167 4.340 0.002 0.000 0.203 215 Q C 1.462 177.360 176.000 -0.169 0.000 0.976 215 Q CA 1.992 57.731 55.803 -0.105 0.000 0.858 215 Q CB -0.653 28.105 28.738 0.033 0.000 0.907 215 Q HN 0.211 nan 8.270 nan 0.000 0.433 216 D N -0.388 119.940 120.400 -0.120 0.000 2.340 216 D HA 0.069 4.710 4.640 0.002 0.000 0.220 216 D C -0.191 176.029 176.300 -0.134 0.000 1.039 216 D CA 0.157 54.096 54.000 -0.101 0.000 0.866 216 D CB 0.236 41.005 40.800 -0.052 0.000 0.913 216 D HN 0.233 nan 8.370 nan 0.000 0.523 217 L N 1.347 122.439 121.223 -0.219 0.000 2.367 217 L HA 0.204 4.545 4.340 0.002 0.000 0.275 217 L C 0.454 177.190 176.870 -0.224 0.000 1.129 217 L CA 0.278 54.987 54.840 -0.218 0.000 0.839 217 L CB 0.717 42.599 42.059 -0.294 0.000 1.133 217 L HN -0.258 nan 8.230 nan 0.000 0.453 218 E N 1.960 122.078 120.200 -0.138 0.000 2.248 218 E HA 0.322 4.673 4.350 0.002 0.000 0.267 218 E C -1.004 175.551 176.600 -0.076 0.000 0.877 218 E CA -0.932 55.402 56.400 -0.110 0.000 0.759 218 E CB 2.723 32.378 29.700 -0.076 0.000 1.182 218 E HN 0.202 nan 8.360 nan 0.000 0.418 219 V N 2.423 122.297 119.914 -0.067 0.000 2.681 219 V HA 0.048 4.169 4.120 0.002 0.000 0.306 219 V C 1.452 177.531 176.094 -0.025 0.000 1.077 219 V CA 2.164 64.442 62.300 -0.037 0.000 1.224 219 V CB 0.331 32.135 31.823 -0.031 0.000 0.879 219 V HN 1.113 nan 8.190 nan 0.000 0.494 220 G N 3.207 112.000 108.800 -0.012 0.000 2.195 220 G HA2 -0.244 3.718 3.960 0.002 0.000 0.246 220 G HA3 -0.244 3.718 3.960 0.002 0.000 0.246 220 G C 0.201 175.100 174.900 -0.000 0.000 0.984 220 G CA 0.271 45.368 45.100 -0.004 0.000 0.633 220 G HN 0.686 nan 8.290 nan 0.000 0.525 221 Q N 0.128 119.925 119.800 -0.005 0.000 2.332 221 Q HA 0.481 4.822 4.340 0.002 0.000 0.263 221 Q C 0.030 176.042 176.000 0.019 0.000 0.979 221 Q CA -0.095 55.709 55.803 0.002 0.000 0.885 221 Q CB 1.474 30.207 28.738 -0.008 0.000 1.218 221 Q HN 0.181 nan 8.270 nan 0.000 0.405 222 V N 5.045 124.975 119.914 0.026 0.000 2.350 222 V HA 0.384 4.505 4.120 0.002 0.000 0.276 222 V C 0.018 176.142 176.094 0.049 0.000 1.028 222 V CA -0.294 62.032 62.300 0.043 0.000 0.860 222 V CB 0.981 32.832 31.823 0.046 0.000 0.990 222 V HN 0.617 nan 8.190 nan 0.000 0.453 226 N N 0.423 119.019 118.700 -0.173 0.000 2.419 226 N HA 0.550 5.292 4.740 0.002 0.000 0.277 226 N C -1.968 173.565 175.510 0.039 0.000 1.006 226 N CA -0.026 52.661 53.050 -0.605 0.000 0.923 226 N CB 1.313 38.903 38.487 -1.494 0.000 1.140 226 N HN 0.740 nan 8.380 nan 0.000 0.488 227 Y N 2.606 122.904 120.300 -0.005 0.000 2.571 227 Y HA 0.366 4.917 4.550 0.002 0.000 0.341 227 Y C -1.359 174.632 175.900 0.152 0.000 1.076 227 Y CA -1.064 57.102 58.100 0.109 0.000 1.029 227 Y CB 1.492 40.008 38.460 0.094 0.000 1.308 227 Y HN 0.475 nan 8.280 nan 0.000 0.461 228 N N 5.953 124.239 118.700 -0.690 0.000 2.623 228 N HA 0.363 5.104 4.740 0.002 0.000 0.256 228 N C -2.547 172.556 175.510 -0.678 0.000 1.045 228 N CA -2.350 50.431 53.050 -0.449 0.000 0.863 228 N CB 2.073 40.406 38.487 -0.257 0.000 1.182 228 N HN 0.329 nan 8.380 nan 0.000 0.523 229 P HA -0.106 nan 4.420 nan 0.000 0.216 229 P C 0.500 177.744 177.300 -0.093 0.000 1.153 229 P CA 1.314 64.324 63.100 -0.150 0.000 0.858 229 P CB 0.488 32.192 31.700 0.008 0.000 0.789 230 D N -1.789 118.575 120.400 -0.060 0.000 2.213 230 D HA -0.001 4.640 4.640 0.002 0.000 0.205 230 D C 0.302 176.572 176.300 -0.050 0.000 0.961 230 D CA 0.962 54.947 54.000 -0.026 0.000 0.853 230 D CB -0.091 40.715 40.800 0.010 0.000 0.967 230 D HN 0.206 nan 8.370 nan 0.000 0.496 231 N N 0.580 119.224 118.700 -0.095 0.000 2.752 231 N HA 0.146 4.887 4.740 0.002 0.000 0.260 231 N C -2.227 173.195 175.510 -0.147 0.000 1.562 231 N CA -1.000 51.996 53.050 -0.090 0.000 0.788 231 N CB 1.904 40.357 38.487 -0.056 0.000 1.192 231 N HN -0.086 nan 8.380 nan 0.000 0.503 232 P HA -0.098 nan 4.420 nan 0.000 0.222 232 P C 0.801 178.022 177.300 -0.132 0.000 1.142 232 P CA 1.268 64.220 63.100 -0.247 0.000 0.788 232 P CB 0.398 32.057 31.700 -0.069 0.000 0.767 233 K N -1.505 118.840 120.400 -0.091 0.000 2.393 233 K HA 0.080 4.401 4.320 0.002 0.000 0.193 233 K C 0.740 177.303 176.600 -0.061 0.000 1.026 233 K CA 0.302 56.538 56.287 -0.085 0.000 1.064 233 K CB 0.269 32.730 32.500 -0.065 0.000 0.833 233 K HN 0.172 nan 8.250 nan 0.000 0.521 234 E N 1.072 121.254 120.200 -0.030 0.000 2.232 234 E HA 0.205 4.556 4.350 0.002 0.000 0.264 234 E C -0.669 176.011 176.600 0.133 0.000 0.973 234 E CA -0.933 55.493 56.400 0.042 0.000 0.849 234 E CB 1.487 31.180 29.700 -0.011 0.000 1.198 234 E HN -0.084 nan 8.360 nan 0.000 0.407 235 R N -0.243 120.350 120.500 0.155 0.000 2.640 235 R HA 0.217 4.558 4.340 0.002 0.000 0.270 235 R C 0.398 176.540 176.300 -0.262 0.000 1.024 235 R CA 0.948 56.968 56.100 -0.133 0.000 1.085 235 R CB 0.092 30.215 30.300 -0.295 0.000 0.963 235 R HN 0.606 nan 8.270 nan 0.000 0.426 236 G N 2.078 110.638 108.800 -0.400 0.000 3.366 236 G HA2 0.397 4.358 3.960 0.002 0.000 0.179 236 G HA3 0.397 4.358 3.960 0.002 0.000 0.179 236 G C -1.221 173.202 174.900 -0.794 0.000 1.143 236 G CA -0.545 44.259 45.100 -0.494 0.000 0.810 236 G HN 0.422 nan 8.290 nan 0.000 0.697 237 F N -1.410 118.403 119.950 -0.228 0.000 2.613 237 F HA 0.651 5.180 4.527 0.003 0.000 0.342 237 F C -1.005 174.405 175.800 -0.650 0.000 1.066 237 F CA -0.870 56.858 58.000 -0.454 0.000 1.002 237 F CB 1.475 40.203 39.000 -0.452 0.000 1.319 237 F HN 0.271 nan 8.300 nan 0.000 0.495 238 W N 1.202 122.360 121.300 -0.238 0.000 2.316 238 W HA 0.537 5.198 4.660 0.001 0.000 0.308 238 W C -1.314 175.085 176.519 -0.199 0.000 1.106 238 W CA -0.457 56.812 57.345 -0.127 0.000 1.262 238 W CB 0.211 29.607 29.460 -0.106 0.000 1.233 238 W HN 0.191 nan 8.180 nan 0.000 0.447 239 Y N 1.422 121.939 120.300 0.362 0.000 2.562 239 Y HA 0.304 4.855 4.550 0.002 0.000 0.343 239 Y C 0.333 176.430 175.900 0.328 0.000 1.025 239 Y CA -1.326 56.980 58.100 0.345 0.000 1.082 239 Y CB 1.219 39.820 38.460 0.235 0.000 1.264 239 Y HN 0.173 nan 8.280 nan 0.000 0.478 240 D N 1.222 121.930 120.400 0.513 0.000 2.345 240 D HA 0.564 5.205 4.640 0.002 0.000 0.247 240 D C -0.647 175.800 176.300 0.244 0.000 1.108 240 D CA 0.398 54.595 54.000 0.329 0.000 0.894 240 D CB 1.217 42.213 40.800 0.326 0.000 1.203 240 D HN 0.700 nan 8.370 nan 0.000 0.430 241 A N 1.670 124.591 122.820 0.169 0.000 2.612 241 A HA 0.480 4.801 4.320 0.002 0.000 0.293 241 A C -1.056 176.574 177.584 0.077 0.000 1.075 241 A CA -0.780 51.320 52.037 0.105 0.000 0.680 241 A CB 1.509 20.560 19.000 0.085 0.000 1.279 241 A HN 0.475 nan 8.150 nan 0.000 0.411 242 E N 1.690 121.919 120.200 0.049 0.000 2.133 242 E HA 0.527 4.879 4.350 0.002 0.000 0.274 242 E C -0.895 175.722 176.600 0.029 0.000 0.930 242 E CA -0.539 55.883 56.400 0.037 0.000 0.770 242 E CB 0.707 30.424 29.700 0.029 0.000 1.104 242 E HN 0.558 nan 8.360 nan 0.000 0.403 243 I N 3.732 124.318 120.570 0.027 0.000 2.618 243 I HA -0.073 4.098 4.170 0.002 0.000 0.284 243 I C 1.141 177.270 176.117 0.020 0.000 1.146 243 I CA 0.426 61.740 61.300 0.024 0.000 1.425 243 I CB 1.108 39.110 38.000 0.003 0.000 1.383 243 I HN 0.550 nan 8.210 nan 0.000 0.562 244 S N 5.941 121.665 115.700 0.040 0.000 2.931 244 S HA 0.326 4.797 4.470 0.002 0.000 0.251 244 S C 0.571 175.190 174.600 0.032 0.000 1.078 244 S CA -0.042 58.178 58.200 0.033 0.000 0.835 244 S CB 0.440 63.668 63.200 0.045 0.000 0.798 244 S HN 0.642 nan 8.310 nan 0.000 0.495 245 R N 0.776 121.330 120.500 0.091 0.000 2.673 245 R HA 0.522 4.863 4.340 0.002 0.000 0.281 245 R C -1.562 174.832 176.300 0.156 0.000 0.991 245 R CA -0.579 55.578 56.100 0.095 0.000 0.896 245 R CB 2.079 32.413 30.300 0.057 0.000 1.201 245 R HN 0.055 nan 8.270 nan 0.000 0.457 246 K N 3.059 123.517 120.400 0.096 0.000 2.613 246 K HA 0.391 4.713 4.320 0.002 0.000 0.248 246 K C -1.057 175.629 176.600 0.144 0.000 0.959 246 K CA -0.585 55.755 56.287 0.088 0.000 0.855 246 K CB 1.157 33.579 32.500 -0.131 0.000 1.143 246 K HN 0.524 nan 8.250 nan 0.000 0.437 247 R N 2.481 123.146 120.500 0.275 0.000 2.803 247 R HA 0.397 4.738 4.340 0.002 0.000 0.276 247 R C -1.123 175.363 176.300 0.310 0.000 0.978 247 R CA -0.971 55.269 56.100 0.233 0.000 0.939 247 R CB 2.373 32.791 30.300 0.197 0.000 1.179 247 R HN 0.640 nan 8.270 nan 0.000 0.472 248 E N 1.170 121.502 120.200 0.220 0.000 2.343 248 E HA 0.193 4.544 4.350 0.002 0.000 0.286 248 E C -1.187 175.477 176.600 0.106 0.000 0.915 248 E CA -0.359 56.162 56.400 0.203 0.000 0.784 248 E CB 1.749 31.644 29.700 0.325 0.000 1.251 248 E HN 0.716 nan 8.360 nan 0.000 0.407 249 T N 0.648 115.236 114.554 0.056 0.000 2.819 249 T HA 0.425 4.776 4.350 0.002 0.000 0.271 249 T C 1.122 175.834 174.700 0.020 0.000 0.986 249 T CA -0.711 61.409 62.100 0.034 0.000 0.989 249 T CB 0.937 69.816 68.868 0.017 0.000 1.396 249 T HN 0.473 nan 8.240 nan 0.000 0.597 250 R N 0.229 120.734 120.500 0.009 0.000 2.120 250 R HA -0.019 4.322 4.340 0.002 0.000 0.234 250 R C 2.112 178.400 176.300 -0.020 0.000 1.123 250 R CA 1.880 57.980 56.100 0.001 0.000 0.975 250 R CB -0.518 29.782 30.300 0.000 0.000 0.866 250 R HN 0.901 nan 8.270 nan 0.000 0.446 251 T N -4.133 110.403 114.554 -0.030 0.000 2.958 251 T HA 0.410 4.761 4.350 0.002 0.000 0.256 251 T C 0.391 175.043 174.700 -0.080 0.000 0.983 251 T CA -0.071 61.998 62.100 -0.051 0.000 0.924 251 T CB 0.752 69.596 68.868 -0.039 0.000 1.136 251 T HN 0.129 nan 8.240 nan 0.000 0.506 252 A N 1.194 123.970 122.820 -0.074 0.000 2.354 252 A HA 0.889 5.210 4.320 0.002 0.000 0.321 252 A C -0.661 176.841 177.584 -0.137 0.000 1.125 252 A CA -1.105 50.869 52.037 -0.105 0.000 0.799 252 A CB 1.324 20.286 19.000 -0.064 0.000 1.293 252 A HN 0.352 nan 8.150 nan 0.000 0.452 253 R N 0.710 121.070 120.500 -0.233 0.000 2.575 253 R HA 0.526 4.867 4.340 0.002 0.000 0.293 253 R C -1.413 174.773 176.300 -0.191 0.000 0.983 253 R CA -0.438 55.450 56.100 -0.352 0.000 0.887 253 R CB 2.460 32.125 30.300 -1.058 0.000 1.184 253 R HN 0.813 nan 8.270 nan 0.000 0.445 254 E N 2.638 122.886 120.200 0.079 0.000 2.246 254 E HA 0.336 4.688 4.350 0.002 0.000 0.266 254 E C -1.522 175.247 176.600 0.282 0.000 0.880 254 E CA -0.934 55.529 56.400 0.105 0.000 0.762 254 E CB 2.523 32.318 29.700 0.158 0.000 1.180 254 E HN 0.090 nan 8.360 nan 0.000 0.416 255 L N 3.681 124.962 121.223 0.097 0.000 2.381 255 L HA 0.474 4.816 4.340 0.002 0.000 0.274 255 L C -1.863 174.948 176.870 -0.099 0.000 0.988 255 L CA -0.489 54.447 54.840 0.161 0.000 0.824 255 L CB 0.856 43.073 42.059 0.264 0.000 1.263 255 L HN 0.430 nan 8.230 nan 0.000 0.410 256 Y N 3.237 123.569 120.300 0.053 0.000 2.509 256 Y HA 0.876 5.427 4.550 0.002 0.000 0.341 256 Y C 0.143 176.032 175.900 -0.018 0.000 1.038 256 Y CA -0.518 57.585 58.100 0.004 0.000 1.089 256 Y CB 2.240 40.699 38.460 -0.003 0.000 1.241 256 Y HN 0.724 nan 8.280 nan 0.000 0.468 257 A N 1.709 124.577 122.820 0.079 0.000 2.572 257 A HA 0.575 4.896 4.320 0.002 0.000 0.295 257 A C -1.539 176.024 177.584 -0.034 0.000 1.072 257 A CA -1.155 50.892 52.037 0.016 0.000 0.691 257 A CB 1.109 20.104 19.000 -0.007 0.000 1.291 257 A HN 0.709 nan 8.150 nan 0.000 0.404 258 N N 1.093 119.782 118.700 -0.019 0.000 2.401 258 N HA 0.336 5.078 4.740 0.002 0.000 0.255 258 N C -0.748 174.734 175.510 -0.046 0.000 1.110 258 N CA 0.028 53.057 53.050 -0.036 0.000 0.949 258 N CB 1.401 39.883 38.487 -0.009 0.000 1.110 258 N HN 0.327 nan 8.380 nan 0.000 0.490 259 V N 2.797 122.647 119.914 -0.107 0.000 2.407 259 V HA 0.196 4.318 4.120 0.002 0.000 0.278 259 V C 0.420 176.482 176.094 -0.053 0.000 1.037 259 V CA -0.844 61.393 62.300 -0.105 0.000 0.900 259 V CB 1.627 33.283 31.823 -0.279 0.000 0.983 259 V HN 0.289 nan 8.190 nan 0.000 0.459 260 V N 7.169 127.106 119.914 0.038 0.000 2.408 260 V HA 0.278 4.399 4.120 0.002 0.000 0.267 260 V C 0.267 176.421 176.094 0.100 0.000 1.047 260 V CA -0.206 62.139 62.300 0.074 0.000 0.937 260 V CB 0.998 32.898 31.823 0.127 0.000 0.999 260 V HN 0.772 nan 8.190 nan 0.000 0.472 261 L N 3.803 125.053 121.223 0.044 0.000 2.594 261 L HA 0.780 5.122 4.340 0.002 0.000 0.245 261 L C 0.512 177.433 176.870 0.084 0.000 1.460 261 L CA 0.202 55.080 54.840 0.064 0.000 0.865 261 L CB 0.365 42.346 42.059 -0.129 0.000 1.131 261 L HN 0.770 nan 8.230 nan 0.000 0.506 262 G N 1.566 110.422 108.800 0.093 0.000 5.259 262 G HA2 -0.443 3.519 3.960 0.002 0.000 0.288 262 G HA3 -0.443 3.519 3.960 0.002 0.000 0.288 262 G C 0.411 175.331 174.900 0.034 0.000 1.534 262 G CA 0.993 46.124 45.100 0.051 0.000 1.031 262 G HN 0.610 nan 8.290 nan 0.000 0.724 263 D N 0.379 120.796 120.400 0.028 0.000 2.355 263 D HA 0.459 5.101 4.640 0.002 0.000 0.206 263 D C 0.932 177.245 176.300 0.022 0.000 1.010 263 D CA 1.709 55.722 54.000 0.021 0.000 0.875 263 D CB 0.437 41.246 40.800 0.015 0.000 0.966 263 D HN 0.647 nan 8.370 nan 0.000 0.512 264 D N -1.807 118.607 120.400 0.024 0.000 3.057 264 D HA 0.440 5.081 4.640 0.002 0.000 0.328 264 D C -1.481 174.830 176.300 0.018 0.000 1.317 264 D CA -0.153 53.859 54.000 0.019 0.000 0.973 264 D CB 1.750 42.558 40.800 0.013 0.000 1.424 264 D HN 0.150 nan 8.370 nan 0.000 0.569 265 S N 0.310 116.016 115.700 0.010 0.000 2.538 265 S HA 0.598 5.069 4.470 0.002 0.000 0.288 265 S C -1.558 173.036 174.600 -0.010 0.000 1.108 265 S CA -0.567 57.635 58.200 0.003 0.000 0.971 265 S CB 1.052 64.258 63.200 0.010 0.000 1.041 265 S HN 0.287 nan 8.310 nan 0.000 0.483 266 L N 5.251 126.456 121.223 -0.030 0.000 2.316 266 L HA 0.546 4.887 4.340 0.002 0.000 0.280 266 L C -0.478 176.363 176.870 -0.048 0.000 1.006 266 L CA -0.072 54.747 54.840 -0.035 0.000 0.836 266 L CB 0.729 42.762 42.059 -0.044 0.000 1.221 266 L HN 0.752 nan 8.230 nan 0.000 0.418 267 N N 3.132 121.818 118.700 -0.023 0.000 2.529 267 N HA 0.224 4.965 4.740 0.002 0.000 0.278 267 N C -0.498 175.008 175.510 -0.007 0.000 1.146 267 N CA -0.384 52.655 53.050 -0.019 0.000 0.980 267 N CB 0.529 39.010 38.487 -0.010 0.000 1.124 267 N HN 0.598 nan 8.380 nan 0.000 0.458 268 D N 0.651 121.056 120.400 0.008 0.000 2.718 268 D HA -0.165 4.476 4.640 0.002 0.000 0.242 268 D C -1.230 175.161 176.300 0.151 0.000 1.123 268 D CA 0.238 54.279 54.000 0.069 0.000 0.690 268 D CB -1.159 39.643 40.800 0.005 0.000 1.059 268 D HN 0.385 nan 8.370 nan 0.000 0.429 269 C N 1.153 120.470 119.300 0.028 0.000 2.435 269 C HA 0.554 5.015 4.460 0.002 0.000 0.375 269 C C 0.879 175.822 174.990 -0.077 0.000 1.281 269 C CA -0.855 58.102 59.018 -0.102 0.000 1.963 269 C CB 0.710 28.064 27.740 -0.643 0.000 2.490 269 C HN 0.410 nan 8.230 nan 0.000 0.557 270 R N 3.554 124.004 120.500 -0.083 0.000 2.288 270 R HA 0.320 4.661 4.340 0.002 0.000 0.330 270 R C -0.396 175.811 176.300 -0.156 0.000 1.069 270 R CA -0.012 55.852 56.100 -0.393 0.000 0.941 270 R CB -0.237 29.853 30.300 -0.350 0.000 0.998 270 R HN 0.573 nan 8.270 nan 0.000 0.452 271 I N 7.219 127.678 120.570 -0.186 0.000 2.352 271 I HA 0.040 4.211 4.170 0.002 0.000 0.290 271 I C 1.212 177.263 176.117 -0.110 0.000 1.036 271 I CA -0.351 60.930 61.300 -0.033 0.000 1.336 271 I CB 0.814 38.826 38.000 0.019 0.000 1.407 271 I HN 0.686 nan 8.210 nan 0.000 0.497 272 I N 5.315 125.779 120.570 -0.178 0.000 2.494 272 I HA -0.056 4.115 4.170 0.002 0.000 0.250 272 I C 1.087 176.873 176.117 -0.552 0.000 1.112 272 I CA 1.081 62.097 61.300 -0.473 0.000 1.438 272 I CB -0.331 37.206 38.000 -0.771 0.000 1.111 272 I HN 0.327 nan 8.210 nan 0.000 0.431 273 F N 0.808 120.753 119.950 -0.009 0.000 2.626 273 F HA 0.169 4.697 4.527 0.002 0.000 0.353 273 F C 1.505 177.334 175.800 0.048 0.000 1.230 273 F CA -0.062 57.940 58.000 0.003 0.000 1.298 273 F CB -0.125 38.863 39.000 -0.021 0.000 1.670 273 F HN -0.292 nan 8.300 nan 0.000 0.633 274 V N 0.693 120.662 119.914 0.092 0.000 3.141 274 V HA -0.156 3.965 4.120 0.002 0.000 0.265 274 V C 1.207 177.412 176.094 0.186 0.000 1.126 274 V CA 1.680 64.062 62.300 0.136 0.000 1.141 274 V CB -0.243 31.586 31.823 0.010 0.000 0.743 274 V HN 0.545 nan 8.190 nan 0.000 0.492 275 D N -0.172 120.311 120.400 0.138 0.000 2.395 275 D HA 0.108 4.750 4.640 0.002 0.000 0.213 275 D C 0.558 176.910 176.300 0.087 0.000 1.110 275 D CA 0.131 54.197 54.000 0.110 0.000 0.835 275 D CB 0.477 41.315 40.800 0.063 0.000 0.965 275 D HN 0.539 nan 8.370 nan 0.000 0.505 276 E N 0.760 121.053 120.200 0.155 0.000 3.846 276 E HA 0.204 4.556 4.350 0.002 0.000 0.216 276 E C -0.712 176.027 176.600 0.231 0.000 1.092 276 E CA -0.136 56.360 56.400 0.160 0.000 1.370 276 E CB 1.694 31.609 29.700 0.358 0.000 1.227 276 E HN -0.141 nan 8.360 nan 0.000 0.442 277 V N 1.776 121.738 119.914 0.080 0.000 2.370 277 V HA 0.321 4.442 4.120 0.002 0.000 0.279 277 V C -0.311 175.760 176.094 -0.037 0.000 1.029 277 V CA -0.528 61.859 62.300 0.146 0.000 0.870 277 V CB 0.279 32.185 31.823 0.139 0.000 0.984 277 V HN 0.274 nan 8.190 nan 0.000 0.451 278 F N 3.565 123.582 119.950 0.112 0.000 2.385 278 F HA 0.403 4.931 4.527 0.002 0.000 0.336 278 F C 0.740 176.535 175.800 -0.007 0.000 1.100 278 F CA -0.380 57.623 58.000 0.005 0.000 1.116 278 F CB 1.077 40.021 39.000 -0.093 0.000 1.166 278 F HN 0.330 nan 8.300 nan 0.000 0.511 279 K N 3.369 123.860 120.400 0.153 0.000 2.382 279 K HA 0.238 4.559 4.320 0.002 0.000 0.275 279 K C -0.570 176.059 176.600 0.049 0.000 1.009 279 K CA -0.133 56.201 56.287 0.078 0.000 0.970 279 K CB 0.423 32.951 32.500 0.046 0.000 0.934 279 K HN 0.595 nan 8.250 nan 0.000 0.479 280 I N 4.514 125.082 120.570 -0.005 0.000 2.325 280 I HA 0.014 4.185 4.170 0.002 0.000 0.291 280 I C 0.351 176.424 176.117 -0.073 0.000 1.019 280 I CA -0.347 60.905 61.300 -0.081 0.000 1.302 280 I CB 1.121 39.065 38.000 -0.093 0.000 1.401 280 I HN 0.468 nan 8.210 nan 0.000 0.485 281 E N 7.733 127.869 120.200 -0.108 0.000 2.328 281 E HA 0.134 4.486 4.350 0.002 0.000 0.265 281 E C -0.360 176.217 176.600 -0.039 0.000 1.057 281 E CA 0.242 56.602 56.400 -0.067 0.000 0.916 281 E CB 0.412 30.062 29.700 -0.083 0.000 0.993 281 E HN 0.437 nan 8.360 nan 0.000 0.446 282 R N 2.953 123.448 120.500 -0.007 0.000 2.711 282 R HA 0.479 4.820 4.340 0.002 0.000 0.284 282 R C -1.598 174.717 176.300 0.025 0.000 0.968 282 R CA -1.479 54.629 56.100 0.014 0.000 0.924 282 R CB 0.943 31.248 30.300 0.009 0.000 1.162 282 R HN 0.413 nan 8.270 nan 0.000 0.465 283 P HA 0.000 nan 4.420 nan 0.000 0.216 283 P CA 0.000 63.109 63.100 0.016 0.000 0.800 283 P CB 0.000 31.697 31.700 -0.005 0.000 0.726