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 2gac_1_D DATA FIRST_RESID 152 DATA SEQUENCE CIGMIALDAQ GNLSGACTTS GMAYKMHGRV GDSPIIGAGL FVDNEIGAAT DATA SEQUENCE ATGHGEEVIR TVGTHLVVEL MNQGRTPQQA CKEAVERIVK IVNRRGKNLK DATA SEQUENCE DIQVGFIALN KKGEYGAYCI QDGFNFAVHD QKGNRLETP 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 152 C HA 0.000 nan 4.460 nan 0.000 0.325 152 C C 0.000 175.014 174.990 0.039 0.000 1.270 152 C CA 0.000 59.029 59.018 0.019 0.000 1.963 152 C CB 0.000 27.744 27.740 0.007 0.000 2.134 153 I N 5.408 126.004 120.570 0.044 0.000 2.498 153 I HA 0.781 4.951 4.170 -0.000 0.000 0.290 153 I C 0.179 176.334 176.117 0.063 0.000 1.032 153 I CA 0.041 61.379 61.300 0.062 0.000 1.073 153 I CB 1.894 39.924 38.000 0.051 0.000 1.251 153 I HN 0.985 nan 8.210 nan 0.000 0.426 154 G N 7.317 116.167 108.800 0.084 0.000 2.452 154 G HA2 0.664 4.623 3.960 -0.000 0.000 0.324 154 G HA3 0.664 4.623 3.960 -0.000 0.000 0.324 154 G C -1.418 173.533 174.900 0.085 0.000 1.214 154 G CA -0.660 44.488 45.100 0.080 0.000 0.947 154 G HN 0.622 nan 8.290 nan 0.000 0.478 155 M N 2.591 122.231 119.600 0.067 0.000 2.324 155 M HA 0.639 5.119 4.480 -0.000 0.000 0.288 155 M C -1.533 174.795 176.300 0.047 0.000 1.097 155 M CA -0.934 54.402 55.300 0.060 0.000 0.928 155 M CB 2.109 34.736 32.600 0.045 0.000 1.648 155 M HN 0.583 nan 8.290 nan 0.000 0.460 156 I N 1.606 122.204 120.570 0.046 0.000 2.647 156 I HA 1.032 5.201 4.170 -0.000 0.000 0.295 156 I C -1.255 174.875 176.117 0.022 0.000 1.078 156 I CA -0.744 60.575 61.300 0.032 0.000 1.048 156 I CB 2.110 40.135 38.000 0.041 0.000 1.239 156 I HN 0.757 nan 8.210 nan 0.000 0.421 157 A N 4.830 127.655 122.820 0.009 0.000 2.539 157 A HA 0.818 5.137 4.320 -0.000 0.000 0.296 157 A C -1.843 175.740 177.584 -0.001 0.000 1.073 157 A CA -0.592 51.446 52.037 0.002 0.000 0.700 157 A CB 2.030 21.025 19.000 -0.009 0.000 1.296 157 A HN 0.776 nan 8.150 nan 0.000 0.405 158 L N 2.141 123.365 121.223 0.001 0.000 2.305 158 L HA 0.627 4.967 4.340 -0.000 0.000 0.284 158 L C -0.367 176.499 176.870 -0.007 0.000 1.013 158 L CA -0.307 54.534 54.840 0.001 0.000 0.819 158 L CB 1.147 43.215 42.059 0.015 0.000 1.227 158 L HN 0.857 nan 8.230 nan 0.000 0.417 159 D N 3.638 124.031 120.400 -0.011 0.000 2.478 159 D HA 0.370 5.010 4.640 -0.000 0.000 0.269 159 D C 0.957 177.250 176.300 -0.012 0.000 1.232 159 D CA 0.039 54.030 54.000 -0.016 0.000 1.059 159 D CB 0.706 41.495 40.800 -0.018 0.000 1.104 159 D HN 0.524 nan 8.370 nan 0.000 0.566 160 A N -0.980 121.832 122.820 -0.014 0.000 2.067 160 A HA -0.170 4.149 4.320 -0.000 0.000 0.219 160 A C 1.862 179.442 177.584 -0.006 0.000 1.158 160 A CA 1.126 53.157 52.037 -0.009 0.000 0.661 160 A CB -0.745 18.248 19.000 -0.012 0.000 0.801 160 A HN 0.588 nan 8.150 nan 0.000 0.452 161 Q N -1.547 118.248 119.800 -0.008 0.000 2.389 161 Q HA 0.217 4.556 4.340 -0.000 0.000 0.204 161 Q C 1.074 177.070 176.000 -0.005 0.000 0.944 161 Q CA 0.527 56.326 55.803 -0.007 0.000 0.908 161 Q CB 0.061 28.794 28.738 -0.008 0.000 1.002 161 Q HN 0.900 nan 8.270 nan 0.000 0.493 162 G N 1.575 110.372 108.800 -0.005 0.000 2.131 162 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.201 162 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.201 162 G C -0.445 174.451 174.900 -0.006 0.000 1.000 162 G CA -0.376 44.722 45.100 -0.003 0.000 0.680 162 G HN 0.170 nan 8.290 nan 0.000 0.514 163 N N -0.235 118.459 118.700 -0.010 0.000 2.370 163 N HA 0.747 5.486 4.740 -0.000 0.000 0.303 163 N C 0.133 175.632 175.510 -0.018 0.000 1.103 163 N CA -0.382 52.659 53.050 -0.016 0.000 0.848 163 N CB 1.751 40.227 38.487 -0.018 0.000 1.235 163 N HN 0.242 nan 8.380 nan 0.000 0.496 164 L N 0.463 121.671 121.223 -0.026 0.000 2.352 164 L HA 0.634 4.973 4.340 -0.000 0.000 0.269 164 L C 0.287 177.134 176.870 -0.038 0.000 1.034 164 L CA -0.255 54.568 54.840 -0.029 0.000 0.806 164 L CB 1.363 43.401 42.059 -0.035 0.000 1.244 164 L HN 0.422 nan 8.230 nan 0.000 0.447 165 S N -0.685 114.996 115.700 -0.033 0.000 2.587 165 S HA 0.821 5.290 4.470 -0.000 0.000 0.269 165 S C -0.827 173.760 174.600 -0.022 0.000 1.154 165 S CA -0.530 57.648 58.200 -0.036 0.000 0.824 165 S CB 2.087 65.271 63.200 -0.027 0.000 1.118 165 S HN 0.893 nan 8.310 nan 0.000 0.462 166 G N -0.221 108.568 108.800 -0.019 0.000 2.692 166 G HA2 0.829 4.789 3.960 -0.000 0.000 0.291 166 G HA3 0.829 4.789 3.960 -0.000 0.000 0.291 166 G C -1.739 173.166 174.900 0.007 0.000 1.423 166 G CA -0.111 44.989 45.100 0.001 0.000 0.843 166 G HN 1.053 nan 8.290 nan 0.000 0.486 167 A N -1.081 121.752 122.820 0.021 0.000 2.549 167 A HA 0.803 5.123 4.320 -0.000 0.000 0.297 167 A C -1.181 176.424 177.584 0.035 0.000 1.061 167 A CA -0.519 51.532 52.037 0.023 0.000 0.690 167 A CB 1.656 20.667 19.000 0.018 0.000 1.287 167 A HN 1.936 nan 8.150 nan 0.000 0.402 168 C N 0.843 120.164 119.300 0.034 0.000 2.811 168 C HA 0.897 5.357 4.460 -0.000 0.000 0.352 168 C C -0.464 174.545 174.990 0.031 0.000 1.098 168 C CA 0.424 59.465 59.018 0.040 0.000 1.295 168 C CB 0.724 28.493 27.740 0.049 0.000 1.758 168 C HN 1.384 nan 8.230 nan 0.000 0.488 169 T N 3.021 117.592 114.554 0.028 0.000 2.932 169 T HA 0.783 5.133 4.350 -0.000 0.000 0.318 169 T C -1.127 173.584 174.700 0.018 0.000 1.265 169 T CA -0.037 62.075 62.100 0.021 0.000 1.036 169 T CB 1.979 70.858 68.868 0.019 0.000 1.209 169 T HN 0.959 nan 8.240 nan 0.000 0.484 170 T N 1.507 116.068 114.554 0.012 0.000 2.885 170 T HA 0.632 4.981 4.350 -0.000 0.000 0.322 170 T C -0.879 173.821 174.700 0.000 0.000 1.387 170 T CA -0.323 61.780 62.100 0.006 0.000 1.041 170 T CB 1.346 70.217 68.868 0.005 0.000 1.287 170 T HN 0.987 nan 8.240 nan 0.000 0.491 171 S N 1.702 117.398 115.700 -0.007 0.000 2.616 171 S HA 0.780 5.250 4.470 -0.000 0.000 0.277 171 S C 0.936 175.523 174.600 -0.022 0.000 1.234 171 S CA -0.236 57.956 58.200 -0.015 0.000 1.028 171 S CB 1.263 64.449 63.200 -0.023 0.000 0.988 171 S HN 1.040 nan 8.310 nan 0.000 0.522 172 G N 0.894 109.679 108.800 -0.025 0.000 2.485 172 G HA2 0.328 4.288 3.960 -0.000 0.000 0.260 172 G HA3 0.328 4.288 3.960 -0.000 0.000 0.260 172 G C 0.027 174.902 174.900 -0.042 0.000 1.459 172 G CA -1.052 44.034 45.100 -0.024 0.000 1.060 172 G HN 0.862 nan 8.290 nan 0.000 0.546 173 M N 1.150 120.732 119.600 -0.029 0.000 2.284 173 M HA 0.358 4.838 4.480 -0.000 0.000 0.351 173 M C 0.741 176.984 176.300 -0.096 0.000 1.443 173 M CA -0.414 54.865 55.300 -0.034 0.000 1.031 173 M CB 0.141 32.741 32.600 0.000 0.000 1.893 173 M HN 0.516 nan 8.290 nan 0.000 0.456 174 A N 5.640 128.347 122.820 -0.189 0.000 2.546 174 A HA 0.138 4.457 4.320 -0.000 0.000 0.243 174 A C -0.241 177.110 177.584 -0.390 0.000 1.063 174 A CA -0.055 51.692 52.037 -0.483 0.000 0.757 174 A CB -0.479 18.103 19.000 -0.697 0.000 0.991 174 A HN 1.014 nan 8.150 nan 0.000 0.503 175 Y N -0.728 119.587 120.300 0.026 0.000 4.177 175 Y HA -0.282 4.268 4.550 -0.000 0.000 0.227 175 Y C 1.047 176.963 175.900 0.026 0.000 1.154 175 Y CA 0.756 58.872 58.100 0.025 0.000 1.887 175 Y CB -2.725 35.746 38.460 0.019 0.000 1.594 175 Y HN 0.916 nan 8.280 nan 0.000 0.668 176 K N -0.061 120.393 120.400 0.089 0.000 2.339 176 K HA 0.263 4.583 4.320 -0.000 0.000 0.260 176 K C 0.548 177.200 176.600 0.086 0.000 0.989 176 K CA -0.255 56.072 56.287 0.066 0.000 0.888 176 K CB 0.573 33.090 32.500 0.029 0.000 0.983 176 K HN 0.306 nan 8.250 nan 0.000 0.515 177 M N 1.588 121.227 119.600 0.066 0.000 2.243 177 M HA 0.007 4.487 4.480 -0.000 0.000 0.341 177 M C 0.258 176.615 176.300 0.095 0.000 1.130 177 M CA -0.304 55.044 55.300 0.079 0.000 1.162 177 M CB 0.238 32.869 32.600 0.052 0.000 1.497 177 M HN 0.621 nan 8.290 nan 0.000 0.456 178 H N 0.984 120.070 119.070 0.027 0.000 3.070 178 H HA 0.180 4.736 4.556 -0.000 0.000 0.313 178 H C 1.011 176.348 175.328 0.016 0.000 0.997 178 H CA 1.665 57.727 56.048 0.022 0.000 1.438 178 H CB 0.120 29.894 29.762 0.021 0.000 1.455 178 H HN 0.787 nan 8.280 nan 0.000 0.575 179 G N 4.243 112.803 108.800 -0.400 0.000 2.175 179 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.244 179 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.244 179 G C 0.614 175.438 174.900 -0.125 0.000 0.982 179 G CA 0.064 44.978 45.100 -0.309 0.000 0.641 179 G HN 0.818 nan 8.290 nan 0.000 0.527 180 R N 0.613 121.073 120.500 -0.068 0.000 2.537 180 R HA 0.461 4.801 4.340 -0.000 0.000 0.280 180 R C -0.582 175.700 176.300 -0.030 0.000 1.058 180 R CA 0.309 56.390 56.100 -0.032 0.000 1.057 180 R CB 0.750 31.045 30.300 -0.008 0.000 0.973 180 R HN 0.255 nan 8.270 nan 0.000 0.438 181 V N 3.715 123.617 119.914 -0.021 0.000 2.656 181 V HA 0.527 4.646 4.120 -0.000 0.000 0.307 181 V C 0.783 176.875 176.094 -0.003 0.000 1.051 181 V CA -0.476 61.815 62.300 -0.014 0.000 0.893 181 V CB 1.924 33.738 31.823 -0.015 0.000 0.999 181 V HN 0.988 nan 8.190 nan 0.000 0.426 182 G N 1.583 110.385 108.800 0.002 0.000 2.736 182 G HA2 0.326 4.286 3.960 -0.000 0.000 0.229 182 G HA3 0.326 4.286 3.960 -0.000 0.000 0.229 182 G C 0.579 175.488 174.900 0.015 0.000 1.380 182 G CA 0.417 45.523 45.100 0.010 0.000 1.040 182 G HN 0.698 nan 8.290 nan 0.000 0.568 183 D N -0.788 119.624 120.400 0.021 0.000 2.234 183 D HA -0.071 4.569 4.640 -0.000 0.000 0.205 183 D C 2.097 178.419 176.300 0.037 0.000 0.962 183 D CA 1.109 55.129 54.000 0.032 0.000 0.855 183 D CB -0.400 40.424 40.800 0.040 0.000 0.951 183 D HN 0.188 nan 8.370 nan 0.000 0.500 184 S N 1.373 117.091 115.700 0.029 0.000 2.402 184 S HA -0.081 4.389 4.470 -0.000 0.000 0.233 184 S C -0.749 173.872 174.600 0.034 0.000 1.030 184 S CA 1.460 59.679 58.200 0.032 0.000 1.003 184 S CB -0.845 62.368 63.200 0.022 0.000 0.813 184 S HN 0.489 nan 8.310 nan 0.000 0.477 185 P HA 0.325 nan 4.420 nan 0.000 0.268 185 P C -0.191 177.129 177.300 0.034 0.000 1.329 185 P CA 0.227 63.343 63.100 0.028 0.000 0.899 185 P CB -0.004 31.706 31.700 0.017 0.000 1.378 186 I N 0.915 121.510 120.570 0.042 0.000 2.339 186 I HA 0.161 4.330 4.170 -0.000 0.000 0.290 186 I C 1.810 177.969 176.117 0.071 0.000 0.994 186 I CA -0.976 60.350 61.300 0.043 0.000 1.191 186 I CB 1.725 39.743 38.000 0.031 0.000 1.343 186 I HN -0.268 nan 8.210 nan 0.000 0.458 187 I N 4.739 125.358 120.570 0.083 0.000 2.226 187 I HA -0.146 4.024 4.170 -0.000 0.000 0.245 187 I C 2.384 178.602 176.117 0.168 0.000 1.100 187 I CA 1.557 62.949 61.300 0.153 0.000 1.374 187 I CB -1.061 37.035 38.000 0.160 0.000 1.057 187 I HN 0.771 nan 8.210 nan 0.000 0.413 188 G N -0.309 108.512 108.800 0.036 0.000 2.679 188 G HA2 0.079 4.039 3.960 -0.000 0.000 0.212 188 G HA3 0.079 4.039 3.960 -0.000 0.000 0.212 188 G C 1.560 176.483 174.900 0.039 0.000 1.137 188 G CA 0.883 45.953 45.100 -0.050 0.000 0.787 188 G HN 0.503 nan 8.290 nan 0.000 0.534 189 A N 0.205 123.071 122.820 0.077 0.000 2.080 189 A HA 0.523 4.843 4.320 -0.000 0.000 0.211 189 A C 2.491 180.157 177.584 0.136 0.000 1.708 189 A CA 1.276 53.370 52.037 0.095 0.000 0.825 189 A CB -0.704 18.335 19.000 0.065 0.000 1.261 189 A HN 0.311 nan 8.150 nan 0.000 0.573 190 G N -1.034 107.833 108.800 0.111 0.000 2.421 190 G HA2 0.323 4.283 3.960 -0.000 0.000 0.217 190 G HA3 0.323 4.283 3.960 -0.000 0.000 0.217 190 G C 0.254 175.235 174.900 0.134 0.000 1.143 190 G CA 1.390 46.556 45.100 0.109 0.000 0.784 190 G HN 0.636 nan 8.290 nan 0.000 0.541 191 L N -1.487 119.826 121.223 0.151 0.000 2.482 191 L HA 0.800 5.140 4.340 -0.000 0.000 0.263 191 L C -2.267 174.753 176.870 0.250 0.000 0.957 191 L CA -1.226 53.709 54.840 0.157 0.000 0.836 191 L CB 2.310 44.430 42.059 0.101 0.000 1.324 191 L HN -0.023 nan 8.230 nan 0.000 0.406 192 F N 4.668 124.648 119.950 0.049 0.000 2.588 192 F HA 0.779 5.305 4.527 -0.001 0.000 0.314 192 F C -1.583 174.235 175.800 0.030 0.000 1.134 192 F CA -0.593 57.437 58.000 0.050 0.000 0.961 192 F CB 2.084 41.128 39.000 0.072 0.000 1.239 192 F HN 0.235 nan 8.300 nan 0.000 0.448 193 V N 4.915 124.372 119.914 -0.762 0.000 2.525 193 V HA 0.417 4.537 4.120 -0.000 0.000 0.299 193 V C -1.394 174.329 176.094 -0.619 0.000 1.034 193 V CA -0.673 61.343 62.300 -0.474 0.000 0.863 193 V CB 1.718 33.384 31.823 -0.261 0.000 0.999 193 V HN 0.665 nan 8.190 nan 0.000 0.423 194 D N 3.368 123.567 120.400 -0.335 0.000 2.549 194 D HA 0.256 4.895 4.640 -0.000 0.000 0.251 194 D C 0.560 176.802 176.300 -0.096 0.000 1.153 194 D CA -0.435 53.448 54.000 -0.195 0.000 0.861 194 D CB 1.937 42.715 40.800 -0.036 0.000 1.207 194 D HN 0.419 nan 8.370 nan 0.000 0.543 195 N N 2.173 120.824 118.700 -0.081 0.000 2.453 195 N HA -0.116 4.624 4.740 -0.000 0.000 0.183 195 N C 0.966 176.460 175.510 -0.027 0.000 1.041 195 N CA 0.911 53.931 53.050 -0.049 0.000 0.900 195 N CB 0.385 38.846 38.487 -0.042 0.000 0.961 195 N HN 0.415 nan 8.380 nan 0.000 0.443 196 E N -0.782 119.407 120.200 -0.019 0.000 2.385 196 E HA 0.079 4.428 4.350 -0.000 0.000 0.194 196 E C 1.262 177.859 176.600 -0.005 0.000 1.013 196 E CA 0.445 56.841 56.400 -0.007 0.000 0.866 196 E CB 0.602 30.302 29.700 0.001 0.000 0.832 196 E HN 0.519 nan 8.360 nan 0.000 0.500 197 I N -1.283 119.283 120.570 -0.006 0.000 3.623 197 I HA 0.293 4.463 4.170 -0.000 0.000 0.253 197 I C 1.160 177.275 176.117 -0.003 0.000 1.144 197 I CA 0.446 61.745 61.300 -0.002 0.000 1.461 197 I CB 0.789 38.793 38.000 0.007 0.000 1.575 197 I HN 0.054 nan 8.210 nan 0.000 0.445 198 G N 0.337 109.132 108.800 -0.007 0.000 2.323 198 G HA2 0.659 4.618 3.960 -0.000 0.000 0.291 198 G HA3 0.659 4.618 3.960 -0.000 0.000 0.291 198 G C -2.142 172.751 174.900 -0.011 0.000 1.278 198 G CA 0.078 45.176 45.100 -0.003 0.000 0.860 198 G HN 0.442 nan 8.290 nan 0.000 0.504 199 A N -1.491 121.332 122.820 0.006 0.000 2.587 199 A HA 1.131 5.451 4.320 -0.000 0.000 0.293 199 A C -0.379 177.231 177.584 0.044 0.000 1.087 199 A CA 0.326 52.367 52.037 0.008 0.000 0.692 199 A CB 1.474 20.467 19.000 -0.011 0.000 1.291 199 A HN 2.599 nan 8.150 nan 0.000 0.407 200 A N 0.134 122.997 122.820 0.073 0.000 2.574 200 A HA 0.889 5.209 4.320 -0.000 0.000 0.297 200 A C -0.492 177.172 177.584 0.133 0.000 1.062 200 A CA -0.000 52.093 52.037 0.094 0.000 0.686 200 A CB 1.255 20.291 19.000 0.060 0.000 1.285 200 A HN 1.643 nan 8.150 nan 0.000 0.403 201 T N -0.082 114.566 114.554 0.156 0.000 2.907 201 T HA 0.852 5.201 4.350 -0.000 0.000 0.292 201 T C -0.016 174.811 174.700 0.211 0.000 1.043 201 T CA -0.055 62.142 62.100 0.161 0.000 1.003 201 T CB 1.810 70.747 68.868 0.115 0.000 1.084 201 T HN 1.796 nan 8.240 nan 0.000 0.483 202 A N 0.880 123.799 122.820 0.165 0.000 2.322 202 A HA 0.914 5.234 4.320 -0.000 0.000 0.327 202 A C 0.014 177.511 177.584 -0.144 0.000 1.134 202 A CA -0.784 51.265 52.037 0.020 0.000 0.831 202 A CB 1.686 20.743 19.000 0.094 0.000 1.288 202 A HN 0.891 nan 8.150 nan 0.000 0.472 203 T N -1.185 113.142 114.554 -0.378 0.000 2.906 203 T HA 0.740 5.090 4.350 -0.000 0.000 0.295 203 T C 0.020 174.470 174.700 -0.416 0.000 1.075 203 T CA 0.861 62.732 62.100 -0.382 0.000 1.005 203 T CB 1.297 69.772 68.868 -0.654 0.000 1.136 203 T HN 2.606 nan 8.240 nan 0.000 0.498 204 G N 1.779 110.394 108.800 -0.308 0.000 2.318 204 G HA2 0.001 3.961 3.960 -0.000 0.000 0.367 204 G HA3 0.001 3.961 3.960 -0.000 0.000 0.367 204 G C -1.242 173.536 174.900 -0.203 0.000 1.260 204 G CA -0.837 44.065 45.100 -0.330 0.000 1.055 204 G HN 1.016 nan 8.290 nan 0.000 0.484 205 H N 1.006 120.018 119.070 -0.097 0.000 2.955 205 H HA 0.373 4.929 4.556 -0.001 0.000 0.290 205 H C 1.785 177.082 175.328 -0.051 0.000 1.047 205 H CA 0.495 56.508 56.048 -0.059 0.000 1.484 205 H CB 1.336 31.071 29.762 -0.045 0.000 1.501 205 H HN 0.919 nan 8.280 nan 0.000 0.521 206 G N 3.401 112.246 108.800 0.075 0.000 2.556 206 G HA2 -0.379 3.580 3.960 -0.000 0.000 0.220 206 G HA3 -0.379 3.580 3.960 -0.000 0.000 0.220 206 G C 1.457 176.381 174.900 0.040 0.000 1.156 206 G CA 0.995 46.117 45.100 0.037 0.000 0.766 206 G HN 0.548 nan 8.290 nan 0.000 0.583 207 E N 0.590 120.815 120.200 0.041 0.000 2.085 207 E HA -0.086 4.264 4.350 -0.000 0.000 0.194 207 E C 2.577 179.196 176.600 0.031 0.000 0.994 207 E CA 1.268 57.682 56.400 0.023 0.000 0.801 207 E CB -0.110 29.590 29.700 -0.000 0.000 0.743 207 E HN 0.410 nan 8.360 nan 0.000 0.453 208 E N -0.155 120.075 120.200 0.050 0.000 2.158 208 E HA -0.049 4.301 4.350 -0.000 0.000 0.191 208 E C 2.176 178.811 176.600 0.059 0.000 0.982 208 E CA 0.501 56.933 56.400 0.053 0.000 0.823 208 E CB -0.110 29.635 29.700 0.075 0.000 0.766 208 E HN 0.163 nan 8.360 nan 0.000 0.468 209 V N 1.411 121.358 119.914 0.054 0.000 2.407 209 V HA -0.158 3.962 4.120 -0.000 0.000 0.245 209 V C 2.370 178.513 176.094 0.083 0.000 1.041 209 V CA 0.989 63.342 62.300 0.087 0.000 1.040 209 V CB -0.394 31.467 31.823 0.064 0.000 0.671 209 V HN 0.153 nan 8.190 nan 0.000 0.455 210 I N 0.500 121.101 120.570 0.052 0.000 2.127 210 I HA -0.295 3.875 4.170 -0.000 0.000 0.241 210 I C 2.764 178.898 176.117 0.028 0.000 1.075 210 I CA 2.154 63.475 61.300 0.035 0.000 1.334 210 I CB -0.551 37.461 38.000 0.021 0.000 1.040 210 I HN 0.281 nan 8.210 nan 0.000 0.405 211 R N 1.163 121.680 120.500 0.029 0.000 2.139 211 R HA -0.195 4.144 4.340 -0.000 0.000 0.243 211 R C 1.790 178.105 176.300 0.026 0.000 1.145 211 R CA 2.148 58.261 56.100 0.022 0.000 0.976 211 R CB -0.452 29.861 30.300 0.021 0.000 0.866 211 R HN 0.514 nan 8.270 nan 0.000 0.449 212 T N -2.911 111.671 114.554 0.046 0.000 3.054 212 T HA 0.198 4.548 4.350 -0.000 0.000 0.255 212 T C 0.630 175.352 174.700 0.036 0.000 1.035 212 T CA 0.171 62.300 62.100 0.048 0.000 0.941 212 T CB 0.449 69.368 68.868 0.085 0.000 1.026 212 T HN 0.026 nan 8.240 nan 0.000 0.533 213 V N 1.486 121.420 119.914 0.033 0.000 5.691 213 V HA -0.269 3.851 4.120 -0.000 0.000 0.288 213 V C 2.030 178.130 176.094 0.010 0.000 0.615 213 V CA 0.510 62.816 62.300 0.010 0.000 0.619 213 V CB -2.700 29.100 31.823 -0.038 0.000 0.296 213 V HN 0.717 nan 8.190 nan 0.000 0.834 214 G N 0.334 109.178 108.800 0.074 0.000 2.553 214 G HA2 -0.326 3.633 3.960 -0.000 0.000 0.218 214 G HA3 -0.326 3.633 3.960 -0.000 0.000 0.218 214 G C 1.279 175.994 174.900 -0.307 0.000 1.195 214 G CA 1.668 46.788 45.100 0.033 0.000 0.779 214 G HN 0.595 nan 8.290 nan 0.000 0.577 215 T N -0.686 113.829 114.554 -0.064 0.000 2.867 215 T HA -0.074 4.276 4.350 -0.000 0.000 0.268 215 T C 2.058 176.726 174.700 -0.054 0.000 1.057 215 T CA 1.561 63.623 62.100 -0.064 0.000 1.136 215 T CB -0.229 68.735 68.868 0.160 0.000 0.874 215 T HN 0.527 nan 8.240 nan 0.000 0.466 216 H N 0.266 119.218 119.070 -0.196 0.000 2.423 216 H HA 0.062 4.618 4.556 -0.001 0.000 0.297 216 H C 1.947 177.111 175.328 -0.272 0.000 1.075 216 H CA 1.133 56.937 56.048 -0.406 0.000 1.342 216 H CB -0.294 29.128 29.762 -0.567 0.000 1.395 216 H HN 0.217 nan 8.280 nan 0.000 0.530 217 L N -0.189 120.912 121.223 -0.203 0.000 2.017 217 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 217 L C 2.173 178.878 176.870 -0.275 0.000 1.073 217 L CA 1.367 56.071 54.840 -0.227 0.000 0.745 217 L CB -0.878 41.071 42.059 -0.185 0.000 0.894 217 L HN 0.208 nan 8.230 nan 0.000 0.432 218 V N -0.857 118.847 119.914 -0.349 0.000 2.287 218 V HA -0.312 3.807 4.120 -0.000 0.000 0.248 218 V C 2.541 178.527 176.094 -0.181 0.000 1.053 218 V CA 1.857 63.975 62.300 -0.303 0.000 1.027 218 V CB -0.692 30.899 31.823 -0.387 0.000 0.646 218 V HN 0.378 nan 8.190 nan 0.000 0.447 219 V N -0.221 119.608 119.914 -0.142 0.000 2.427 219 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 219 V C 2.527 178.542 176.094 -0.132 0.000 1.051 219 V CA 2.064 64.324 62.300 -0.066 0.000 1.048 219 V CB -0.585 31.309 31.823 0.118 0.000 0.666 219 V HN 0.571 nan 8.190 nan 0.000 0.456 220 E N 0.298 120.345 120.200 -0.256 0.000 2.204 220 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 220 E C 1.986 178.504 176.600 -0.137 0.000 0.989 220 E CA 1.081 57.350 56.400 -0.217 0.000 0.824 220 E CB -0.308 29.220 29.700 -0.286 0.000 0.756 220 E HN 0.565 nan 8.360 nan 0.000 0.477 221 L N -0.464 120.676 121.223 -0.138 0.000 2.093 221 L HA -0.094 4.245 4.340 -0.000 0.000 0.208 221 L C 2.465 179.286 176.870 -0.081 0.000 1.085 221 L CA 0.990 55.767 54.840 -0.106 0.000 0.755 221 L CB -0.332 41.655 42.059 -0.120 0.000 0.904 221 L HN 0.244 nan 8.230 nan 0.000 0.435 222 M N -0.633 118.922 119.600 -0.076 0.000 2.175 222 M HA -0.184 4.295 4.480 -0.000 0.000 0.264 222 M C 1.929 178.204 176.300 -0.042 0.000 1.063 222 M CA 1.448 56.718 55.300 -0.050 0.000 1.119 222 M CB -0.551 32.027 32.600 -0.036 0.000 1.377 222 M HN 0.230 nan 8.290 nan 0.000 0.415 223 N N 0.443 119.115 118.700 -0.047 0.000 2.223 223 N HA -0.153 4.587 4.740 -0.000 0.000 0.185 223 N C 1.329 176.818 175.510 -0.035 0.000 1.016 223 N CA 1.117 54.146 53.050 -0.036 0.000 0.863 223 N CB 0.071 38.534 38.487 -0.041 0.000 0.983 223 N HN 0.233 nan 8.380 nan 0.000 0.429 224 Q N -0.660 119.113 119.800 -0.045 0.000 2.282 224 Q HA 0.228 4.568 4.340 -0.000 0.000 0.205 224 Q C 0.732 176.710 176.000 -0.035 0.000 0.915 224 Q CA 0.539 56.318 55.803 -0.040 0.000 0.949 224 Q CB 0.027 28.737 28.738 -0.047 0.000 1.035 224 Q HN 0.491 nan 8.270 nan 0.000 0.484 225 G N 1.032 109.812 108.800 -0.033 0.000 2.159 225 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.227 225 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.227 225 G C 0.100 174.981 174.900 -0.032 0.000 0.986 225 G CA -0.300 44.783 45.100 -0.028 0.000 0.651 225 G HN 0.281 nan 8.290 nan 0.000 0.523 226 R N 1.136 121.612 120.500 -0.040 0.000 2.459 226 R HA 0.572 4.912 4.340 -0.000 0.000 0.281 226 R C 1.271 177.547 176.300 -0.039 0.000 1.050 226 R CA 0.262 56.336 56.100 -0.044 0.000 1.055 226 R CB 0.669 30.934 30.300 -0.058 0.000 1.045 226 R HN 0.357 nan 8.270 nan 0.000 0.495 227 T N -0.241 114.291 114.554 -0.038 0.000 2.802 227 T HA 0.083 4.433 4.350 -0.000 0.000 0.305 227 T C -1.765 172.915 174.700 -0.034 0.000 1.053 227 T CA -1.434 60.645 62.100 -0.033 0.000 1.058 227 T CB 0.748 69.594 68.868 -0.038 0.000 0.988 227 T HN 0.292 nan 8.240 nan 0.000 0.539 228 P HA -0.194 nan 4.420 nan 0.000 0.216 228 P C 1.789 179.080 177.300 -0.015 0.000 1.154 228 P CA 1.204 64.298 63.100 -0.010 0.000 0.865 228 P CB 0.032 31.744 31.700 0.020 0.000 0.789 229 Q N 0.242 120.027 119.800 -0.024 0.000 2.030 229 Q HA -0.227 4.113 4.340 -0.000 0.000 0.204 229 Q C 2.223 178.196 176.000 -0.045 0.000 0.986 229 Q CA 1.976 57.773 55.803 -0.011 0.000 0.843 229 Q CB -1.093 27.635 28.738 -0.015 0.000 0.904 229 Q HN 0.290 nan 8.270 nan 0.000 0.420 230 Q N -0.662 119.099 119.800 -0.064 0.000 2.124 230 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 230 Q C 2.029 177.965 176.000 -0.108 0.000 0.977 230 Q CA 1.409 57.156 55.803 -0.094 0.000 0.850 230 Q CB -0.291 28.403 28.738 -0.072 0.000 0.901 230 Q HN 0.510 nan 8.270 nan 0.000 0.429 231 A N 0.184 122.952 122.820 -0.086 0.000 1.898 231 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 231 A C 2.287 179.803 177.584 -0.114 0.000 1.181 231 A CA 1.218 53.194 52.037 -0.102 0.000 0.620 231 A CB -0.895 18.050 19.000 -0.092 0.000 0.819 231 A HN 0.489 nan 8.150 nan 0.000 0.442 232 C N -0.836 118.427 119.300 -0.062 0.000 2.429 232 C HA -0.044 4.415 4.460 -0.000 0.000 0.277 232 C C 2.702 177.702 174.990 0.017 0.000 1.262 232 C CA 1.353 60.393 59.018 0.037 0.000 1.733 232 C CB -0.928 26.898 27.740 0.144 0.000 2.010 232 C HN 0.724 nan 8.230 nan 0.000 0.483 233 K N 0.861 121.122 120.400 -0.231 0.000 2.001 233 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 233 K C 2.184 178.589 176.600 -0.326 0.000 1.048 233 K CA 1.333 57.211 56.287 -0.682 0.000 0.932 233 K CB -0.299 31.683 32.500 -0.863 0.000 0.715 233 K HN 0.464 nan 8.250 nan 0.000 0.437 234 E N -0.074 120.003 120.200 -0.204 0.000 2.077 234 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 234 E C 1.806 178.359 176.600 -0.078 0.000 0.989 234 E CA 1.048 57.372 56.400 -0.126 0.000 0.800 234 E CB -0.062 29.573 29.700 -0.108 0.000 0.746 234 E HN 0.432 nan 8.360 nan 0.000 0.452 235 A N 0.540 123.310 122.820 -0.083 0.000 1.902 235 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 235 A C 2.434 180.076 177.584 0.098 0.000 1.181 235 A CA 1.403 53.400 52.037 -0.067 0.000 0.623 235 A CB -0.695 18.142 19.000 -0.272 0.000 0.818 235 A HN 0.196 nan 8.150 nan 0.000 0.443 236 V N 0.149 120.178 119.914 0.192 0.000 2.343 236 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 236 V C 2.415 178.589 176.094 0.134 0.000 1.051 236 V CA 2.310 64.757 62.300 0.245 0.000 1.036 236 V CB -0.812 31.222 31.823 0.352 0.000 0.654 236 V HN 0.645 nan 8.190 nan 0.000 0.451 237 E N -0.359 119.876 120.200 0.059 0.000 2.110 237 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 237 E C 2.477 179.096 176.600 0.032 0.000 0.988 237 E CA 1.015 57.437 56.400 0.036 0.000 0.804 237 E CB -0.158 29.533 29.700 -0.015 0.000 0.745 237 E HN 0.534 nan 8.360 nan 0.000 0.458 238 R N 0.378 120.892 120.500 0.023 0.000 2.075 238 R HA -0.079 4.261 4.340 -0.000 0.000 0.232 238 R C 2.407 178.731 176.300 0.040 0.000 1.126 238 R CA 1.047 57.158 56.100 0.019 0.000 0.963 238 R CB -0.266 30.035 30.300 0.002 0.000 0.858 238 R HN 0.211 nan 8.270 nan 0.000 0.435 239 I N 0.365 120.976 120.570 0.070 0.000 2.394 239 I HA -0.229 3.941 4.170 -0.000 0.000 0.251 239 I C 2.233 178.387 176.117 0.062 0.000 1.136 239 I CA 0.916 62.263 61.300 0.078 0.000 1.425 239 I CB -0.215 37.859 38.000 0.125 0.000 1.079 239 I HN -0.032 nan 8.210 nan 0.000 0.425 240 V N 1.083 121.036 119.914 0.064 0.000 2.343 240 V HA -0.293 3.826 4.120 -0.000 0.000 0.247 240 V C 2.428 178.545 176.094 0.039 0.000 1.051 240 V CA 1.886 64.219 62.300 0.053 0.000 1.036 240 V CB -0.647 31.213 31.823 0.062 0.000 0.654 240 V HN 0.393 nan 8.190 nan 0.000 0.451 241 K N -0.326 120.094 120.400 0.033 0.000 2.097 241 K HA -0.105 4.214 4.320 -0.000 0.000 0.206 241 K C 1.975 178.587 176.600 0.021 0.000 1.049 241 K CA 1.513 57.814 56.287 0.023 0.000 0.933 241 K CB -0.250 32.260 32.500 0.017 0.000 0.717 241 K HN 0.416 nan 8.250 nan 0.000 0.442 242 I N 0.489 121.073 120.570 0.024 0.000 2.353 242 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 242 I C 2.307 178.437 176.117 0.021 0.000 1.119 242 I CA 0.763 62.075 61.300 0.021 0.000 1.417 242 I CB -0.217 37.797 38.000 0.025 0.000 1.078 242 I HN 0.037 nan 8.210 nan 0.000 0.421 243 V N -0.751 119.179 119.914 0.027 0.000 2.667 243 V HA -0.206 3.914 4.120 -0.000 0.000 0.252 243 V C 1.974 178.079 176.094 0.018 0.000 1.065 243 V CA 2.093 64.406 62.300 0.023 0.000 1.083 243 V CB -0.873 30.967 31.823 0.028 0.000 0.692 243 V HN 0.518 nan 8.190 nan 0.000 0.468 244 N N 1.132 119.843 118.700 0.019 0.000 2.058 244 N HA -0.228 4.512 4.740 -0.000 0.000 0.191 244 N C 2.105 177.622 175.510 0.012 0.000 1.037 244 N CA 1.993 55.053 53.050 0.016 0.000 0.848 244 N CB -0.186 38.311 38.487 0.017 0.000 1.021 244 N HN 0.549 nan 8.380 nan 0.000 0.422 245 R N 0.340 120.846 120.500 0.011 0.000 2.152 245 R HA -0.001 4.338 4.340 -0.000 0.000 0.232 245 R C 1.702 178.006 176.300 0.006 0.000 1.117 245 R CA 0.850 56.955 56.100 0.008 0.000 0.981 245 R CB -0.136 30.168 30.300 0.007 0.000 0.870 245 R HN 0.279 nan 8.270 nan 0.000 0.451 246 R N 0.333 120.837 120.500 0.007 0.000 2.319 246 R HA 0.061 4.401 4.340 -0.000 0.000 0.204 246 R C 0.614 176.916 176.300 0.003 0.000 0.954 246 R CA 0.453 56.556 56.100 0.005 0.000 1.066 246 R CB 0.303 30.606 30.300 0.005 0.000 0.991 246 R HN 0.313 nan 8.270 nan 0.000 0.486 247 G N 2.278 111.081 108.800 0.005 0.000 2.323 247 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.292 247 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.292 247 G C -0.195 174.707 174.900 0.004 0.000 1.040 247 G CA 0.469 45.571 45.100 0.004 0.000 0.942 247 G HN 0.123 nan 8.290 nan 0.000 0.506 248 K N -0.425 119.978 120.400 0.006 0.000 2.258 248 K HA 0.424 4.743 4.320 -0.000 0.000 0.236 248 K C -0.126 176.480 176.600 0.009 0.000 1.008 248 K CA -1.245 55.044 56.287 0.004 0.000 0.869 248 K CB 0.899 33.400 32.500 0.002 0.000 1.171 248 K HN 0.131 nan 8.250 nan 0.000 0.447 249 N N 1.768 120.474 118.700 0.009 0.000 2.422 249 N HA 0.054 4.793 4.740 -0.000 0.000 0.266 249 N C 0.709 176.232 175.510 0.021 0.000 1.007 249 N CA -0.195 52.863 53.050 0.014 0.000 0.941 249 N CB 0.906 39.400 38.487 0.012 0.000 1.115 249 N HN 0.387 nan 8.380 nan 0.000 0.492 250 L N 4.369 125.607 121.223 0.025 0.000 2.187 250 L HA -0.084 4.256 4.340 -0.000 0.000 0.213 250 L C 1.998 178.889 176.870 0.035 0.000 1.100 250 L CA 1.627 56.486 54.840 0.032 0.000 0.765 250 L CB -0.353 41.725 42.059 0.030 0.000 0.904 250 L HN 0.537 nan 8.230 nan 0.000 0.437 251 K N -0.211 120.208 120.400 0.030 0.000 2.280 251 K HA -0.145 4.175 4.320 -0.000 0.000 0.202 251 K C 1.238 177.869 176.600 0.051 0.000 1.047 251 K CA 1.400 57.706 56.287 0.033 0.000 0.942 251 K CB -0.310 32.205 32.500 0.025 0.000 0.739 251 K HN 0.395 nan 8.250 nan 0.000 0.457 252 D N -0.282 120.150 120.400 0.053 0.000 2.339 252 D HA 0.042 4.682 4.640 -0.000 0.000 0.217 252 D C -0.126 176.254 176.300 0.133 0.000 1.050 252 D CA 0.238 54.276 54.000 0.065 0.000 0.856 252 D CB 0.404 41.211 40.800 0.011 0.000 0.922 252 D HN 0.094 nan 8.370 nan 0.000 0.518 253 I N 1.083 121.743 120.570 0.149 0.000 2.465 253 I HA 0.293 4.463 4.170 -0.000 0.000 0.291 253 I C -0.155 176.028 176.117 0.109 0.000 1.014 253 I CA -0.569 60.864 61.300 0.222 0.000 1.093 253 I CB 2.043 40.108 38.000 0.109 0.000 1.267 253 I HN -0.265 nan 8.210 nan 0.000 0.431 254 Q N 4.762 124.556 119.800 -0.010 0.000 2.305 254 Q HA 0.700 5.040 4.340 -0.000 0.000 0.271 254 Q C -1.650 174.183 176.000 -0.278 0.000 1.046 254 Q CA -0.533 55.133 55.803 -0.228 0.000 0.798 254 Q CB 3.138 31.652 28.738 -0.374 0.000 1.286 254 Q HN 0.477 nan 8.270 nan 0.000 0.435 255 V N 1.289 121.037 119.914 -0.277 0.000 2.817 255 V HA 0.876 4.996 4.120 -0.000 0.000 0.303 255 V C -0.265 175.505 176.094 -0.541 0.000 1.151 255 V CA -0.661 61.398 62.300 -0.402 0.000 0.929 255 V CB 2.305 33.955 31.823 -0.289 0.000 1.030 255 V HN 0.772 nan 8.190 nan 0.000 0.427 256 G N 2.515 110.823 108.800 -0.819 0.000 2.660 256 G HA2 0.848 4.808 3.960 -0.000 0.000 0.294 256 G HA3 0.848 4.808 3.960 -0.000 0.000 0.294 256 G C -1.960 172.338 174.900 -1.004 0.000 1.369 256 G CA -0.496 44.118 45.100 -0.809 0.000 0.912 256 G HN 0.346 nan 8.290 nan 0.000 0.479 257 F N -0.106 119.766 119.950 -0.130 0.000 2.588 257 F HA 0.659 5.186 4.527 -0.000 0.000 0.310 257 F C 0.289 176.059 175.800 -0.050 0.000 1.082 257 F CA -1.024 56.935 58.000 -0.069 0.000 0.929 257 F CB 2.341 41.327 39.000 -0.025 0.000 1.254 257 F HN 0.559 nan 8.300 nan 0.000 0.455 258 I N 0.379 121.036 120.570 0.144 0.000 2.646 258 I HA 1.028 5.198 4.170 -0.000 0.000 0.299 258 I C -0.980 175.171 176.117 0.056 0.000 1.036 258 I CA -0.871 60.419 61.300 -0.017 0.000 1.074 258 I CB 2.010 39.956 38.000 -0.089 0.000 1.258 258 I HN 0.659 nan 8.210 nan 0.000 0.430 259 A N 4.875 127.718 122.820 0.039 0.000 2.556 259 A HA 0.925 5.244 4.320 -0.000 0.000 0.294 259 A C -1.811 175.828 177.584 0.091 0.000 1.091 259 A CA -0.607 51.466 52.037 0.060 0.000 0.704 259 A CB 2.105 21.126 19.000 0.034 0.000 1.300 259 A HN 0.765 nan 8.150 nan 0.000 0.406 260 L N 1.407 122.676 121.223 0.077 0.000 2.472 260 L HA 0.624 4.963 4.340 -0.000 0.000 0.260 260 L C -0.829 176.076 176.870 0.057 0.000 0.963 260 L CA -0.292 54.606 54.840 0.097 0.000 0.829 260 L CB 2.200 44.312 42.059 0.089 0.000 1.348 260 L HN 1.029 nan 8.230 nan 0.000 0.408 261 N N 1.937 120.671 118.700 0.057 0.000 2.741 261 N HA 0.374 5.113 4.740 -0.000 0.000 0.310 261 N C 0.311 175.840 175.510 0.031 0.000 1.295 261 N CA -0.642 52.427 53.050 0.031 0.000 0.893 261 N CB 0.567 39.066 38.487 0.020 0.000 1.247 261 N HN 0.378 nan 8.380 nan 0.000 0.596 262 K N -0.350 120.060 120.400 0.017 0.000 2.209 262 K HA 0.067 4.387 4.320 -0.000 0.000 0.204 262 K C 0.813 177.425 176.600 0.020 0.000 1.048 262 K CA 1.248 57.544 56.287 0.014 0.000 0.940 262 K CB -0.034 32.470 32.500 0.006 0.000 0.729 262 K HN 0.450 nan 8.250 nan 0.000 0.451 263 K N -1.022 119.393 120.400 0.025 0.000 2.444 263 K HA 0.116 4.436 4.320 -0.000 0.000 0.193 263 K C 0.773 177.401 176.600 0.048 0.000 1.024 263 K CA 0.765 57.070 56.287 0.029 0.000 1.077 263 K CB 0.510 33.024 32.500 0.023 0.000 0.833 263 K HN 0.362 nan 8.250 nan 0.000 0.517 264 G N 1.990 110.828 108.800 0.063 0.000 2.179 264 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.260 264 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.260 264 G C -0.208 174.788 174.900 0.159 0.000 0.977 264 G CA 0.102 45.261 45.100 0.099 0.000 0.641 264 G HN 0.423 nan 8.290 nan 0.000 0.533 265 E N -0.312 119.958 120.200 0.116 0.000 2.383 265 E HA 0.536 4.886 4.350 -0.000 0.000 0.264 265 E C 0.267 176.968 176.600 0.168 0.000 1.050 265 E CA 0.052 56.508 56.400 0.093 0.000 0.896 265 E CB 0.420 30.128 29.700 0.013 0.000 0.982 265 E HN 0.688 nan 8.360 nan 0.000 0.424 266 Y N -0.908 119.426 120.300 0.057 0.000 2.705 266 Y HA 0.864 5.413 4.550 -0.001 0.000 0.332 266 Y C -0.040 175.891 175.900 0.053 0.000 1.157 266 Y CA -1.004 57.130 58.100 0.057 0.000 1.091 266 Y CB 1.396 39.915 38.460 0.099 0.000 1.301 266 Y HN 0.564 nan 8.280 nan 0.000 0.488 267 G N -0.463 108.425 108.800 0.146 0.000 2.451 267 G HA2 0.737 4.696 3.960 -0.000 0.000 0.292 267 G HA3 0.737 4.696 3.960 -0.000 0.000 0.292 267 G C -2.155 172.716 174.900 -0.049 0.000 1.427 267 G CA -0.353 44.765 45.100 0.031 0.000 0.792 267 G HN 1.580 nan 8.290 nan 0.000 0.498 268 A N -1.060 121.749 122.820 -0.017 0.000 2.586 268 A HA 0.900 5.220 4.320 -0.000 0.000 0.291 268 A C -2.018 175.708 177.584 0.237 0.000 1.062 268 A CA -0.544 51.470 52.037 -0.038 0.000 0.666 268 A CB 1.477 20.182 19.000 -0.491 0.000 1.281 268 A HN 2.146 nan 8.150 nan 0.000 0.421 269 Y N -1.282 119.066 120.300 0.080 0.000 2.687 269 Y HA 0.529 5.079 4.550 -0.000 0.000 0.338 269 Y C -0.802 175.123 175.900 0.042 0.000 1.189 269 Y CA -0.482 57.676 58.100 0.096 0.000 1.097 269 Y CB 1.542 40.060 38.460 0.096 0.000 1.342 269 Y HN 1.189 nan 8.280 nan 0.000 0.461 270 C N 3.672 122.909 119.300 -0.105 0.000 3.241 270 C HA 0.495 4.955 4.460 -0.000 0.000 0.312 270 C C 1.363 176.298 174.990 -0.092 0.000 1.350 270 C CA -0.787 58.159 59.018 -0.121 0.000 1.415 270 C CB 1.416 29.069 27.740 -0.145 0.000 1.770 270 C HN 0.962 nan 8.230 nan 0.000 0.466 271 I N 0.403 120.934 120.570 -0.065 0.000 2.193 271 I HA -0.112 4.058 4.170 -0.000 0.000 0.240 271 I C 1.021 177.110 176.117 -0.047 0.000 1.084 271 I CA 1.561 62.851 61.300 -0.017 0.000 1.365 271 I CB -0.125 37.862 38.000 -0.023 0.000 1.064 271 I HN 0.651 nan 8.210 nan 0.000 0.410 272 Q N 0.247 120.006 119.800 -0.068 0.000 2.351 272 Q HA 0.213 4.553 4.340 -0.000 0.000 0.273 272 Q C -0.853 175.122 176.000 -0.041 0.000 1.077 272 Q CA -0.931 54.843 55.803 -0.048 0.000 0.843 272 Q CB 1.951 30.669 28.738 -0.034 0.000 1.367 272 Q HN 0.019 nan 8.270 nan 0.000 0.449 273 D N -0.727 119.657 120.400 -0.026 0.000 2.362 273 D HA 0.190 4.830 4.640 -0.000 0.000 0.238 273 D C 0.830 177.144 176.300 0.024 0.000 1.212 273 D CA 1.866 55.862 54.000 -0.008 0.000 0.902 273 D CB 0.673 41.468 40.800 -0.009 0.000 1.180 273 D HN 0.734 nan 8.370 nan 0.000 0.445 274 G N 0.651 109.474 108.800 0.039 0.000 2.179 274 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.220 274 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.220 274 G C 0.141 175.103 174.900 0.103 0.000 0.990 274 G CA 0.180 45.308 45.100 0.047 0.000 0.646 274 G HN 0.468 nan 8.290 nan 0.000 0.517 275 F N 1.904 121.841 119.950 -0.022 0.000 2.425 275 F HA 0.753 5.280 4.527 -0.000 0.000 0.331 275 F C -0.029 175.800 175.800 0.048 0.000 1.085 275 F CA -1.037 56.963 58.000 0.000 0.000 1.028 275 F CB 1.101 40.090 39.000 -0.018 0.000 1.177 275 F HN 0.120 nan 8.300 nan 0.000 0.487 276 N N 3.223 121.470 118.700 -0.754 0.000 2.469 276 N HA 0.678 5.417 4.740 -0.000 0.000 0.286 276 N C -1.814 173.169 175.510 -0.878 0.000 1.275 276 N CA -0.733 51.948 53.050 -0.615 0.000 0.790 276 N CB 2.125 40.396 38.487 -0.361 0.000 1.446 276 N HN 0.505 nan 8.380 nan 0.000 0.501 277 F N -1.473 118.137 119.950 -0.566 0.000 2.613 277 F HA 0.883 5.410 4.527 -0.000 0.000 0.310 277 F C -1.241 174.454 175.800 -0.175 0.000 1.085 277 F CA -1.455 56.337 58.000 -0.346 0.000 0.945 277 F CB 0.921 39.830 39.000 -0.153 0.000 1.298 277 F HN 0.423 nan 8.300 nan 0.000 0.455 278 A N 1.952 124.725 122.820 -0.079 0.000 2.305 278 A HA 0.781 5.101 4.320 -0.000 0.000 0.322 278 A C -1.204 176.346 177.584 -0.057 0.000 1.187 278 A CA -0.763 51.185 52.037 -0.148 0.000 0.825 278 A CB 0.999 19.951 19.000 -0.080 0.000 1.164 278 A HN 0.860 nan 8.150 nan 0.000 0.498 279 V N 3.185 123.002 119.914 -0.161 0.000 2.448 279 V HA 0.450 4.570 4.120 -0.000 0.000 0.295 279 V C -0.601 175.438 176.094 -0.093 0.000 1.025 279 V CA -0.537 61.658 62.300 -0.174 0.000 0.859 279 V CB 1.386 32.973 31.823 -0.394 0.000 0.988 279 V HN 0.929 nan 8.190 nan 0.000 0.431 280 H N 4.080 123.071 119.070 -0.131 0.000 2.906 280 H HA 0.621 5.176 4.556 -0.000 0.000 0.324 280 H C -1.158 174.127 175.328 -0.071 0.000 0.973 280 H CA -0.974 55.023 56.048 -0.086 0.000 1.321 280 H CB 1.696 31.423 29.762 -0.057 0.000 1.535 280 H HN 0.946 nan 8.280 nan 0.000 0.518 281 D N 1.363 121.896 120.400 0.221 0.000 2.758 281 D HA 0.111 4.751 4.640 -0.000 0.000 0.262 281 D C 0.832 177.230 176.300 0.164 0.000 1.113 281 D CA -0.609 53.462 54.000 0.119 0.000 1.114 281 D CB 0.719 41.562 40.800 0.072 0.000 1.363 281 D HN 0.397 nan 8.370 nan 0.000 0.617 282 Q N -0.882 118.968 119.800 0.084 0.000 2.364 282 Q HA -0.055 4.285 4.340 -0.000 0.000 0.209 282 Q C 1.371 177.415 176.000 0.074 0.000 0.977 282 Q CA 1.035 56.880 55.803 0.070 0.000 0.885 282 Q CB 0.017 28.779 28.738 0.040 0.000 0.941 282 Q HN 0.356 nan 8.270 nan 0.000 0.464 283 K N -0.676 119.766 120.400 0.070 0.000 2.305 283 K HA 0.078 4.398 4.320 -0.000 0.000 0.199 283 K C 0.540 177.155 176.600 0.024 0.000 1.047 283 K CA 0.580 56.894 56.287 0.045 0.000 0.976 283 K CB 0.658 33.182 32.500 0.040 0.000 0.765 283 K HN 0.219 nan 8.250 nan 0.000 0.474 284 G N 0.656 109.473 108.800 0.029 0.000 2.369 284 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.307 284 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.307 284 G C -1.948 172.768 174.900 -0.308 0.000 1.327 284 G CA -1.015 44.019 45.100 -0.109 0.000 0.963 284 G HN 0.043 nan 8.290 nan 0.000 0.590 285 N N 0.368 118.721 118.700 -0.578 0.000 2.456 285 N HA 0.763 5.502 4.740 -0.000 0.000 0.288 285 N C 0.159 175.497 175.510 -0.286 0.000 1.059 285 N CA -0.486 52.212 53.050 -0.586 0.000 0.946 285 N CB 0.783 38.860 38.487 -0.683 0.000 1.150 285 N HN 0.827 nan 8.380 nan 0.000 0.479 286 R N 1.493 121.857 120.500 -0.225 0.000 2.663 286 R HA 0.476 4.816 4.340 -0.000 0.000 0.267 286 R C -1.776 174.381 176.300 -0.239 0.000 1.038 286 R CA -0.972 55.011 56.100 -0.194 0.000 0.886 286 R CB 0.673 30.880 30.300 -0.155 0.000 1.249 286 R HN 0.311 nan 8.270 nan 0.000 0.463 287 L N 1.570 122.651 121.223 -0.238 0.000 2.272 287 L HA 0.442 4.781 4.340 -0.000 0.000 0.289 287 L C -0.551 176.095 176.870 -0.374 0.000 1.032 287 L CA 0.198 54.855 54.840 -0.305 0.000 0.810 287 L CB 1.277 43.204 42.059 -0.220 0.000 1.205 287 L HN 0.688 nan 8.230 nan 0.000 0.422 288 E N 2.097 121.909 120.200 -0.647 0.000 2.320 288 E HA 0.553 4.902 4.350 -0.000 0.000 0.264 288 E C -1.031 175.268 176.600 -0.501 0.000 0.923 288 E CA -0.918 55.132 56.400 -0.583 0.000 0.796 288 E CB 1.938 31.235 29.700 -0.672 0.000 1.262 288 E HN 0.422 nan 8.360 nan 0.000 0.428 289 T N 3.079 117.539 114.554 -0.157 0.000 2.791 289 T HA 0.329 4.678 4.350 -0.000 0.000 0.288 289 T C -2.116 172.702 174.700 0.196 0.000 0.999 289 T CA -1.285 60.819 62.100 0.007 0.000 0.952 289 T CB 1.090 69.945 68.868 -0.023 0.000 0.938 289 T HN 0.333 nan 8.240 nan 0.000 0.444 290 P HA 0.000 nan 4.420 nan 0.000 0.216 290 P CA 0.000 63.275 63.100 0.292 0.000 0.800 290 P CB 0.000 31.880 31.700 0.300 0.000 0.726