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_B 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 0.000 175.018 174.990 0.047 0.000 1.270 152 C CA 0.000 59.035 59.018 0.028 0.000 1.963 152 C CB 0.000 27.751 27.740 0.019 0.000 2.134 153 I N 5.408 126.008 120.570 0.050 0.000 2.498 153 I HA 0.782 4.954 4.170 0.003 0.000 0.290 153 I C 0.179 176.336 176.117 0.067 0.000 1.032 153 I CA 0.041 61.382 61.300 0.068 0.000 1.073 153 I CB 1.893 39.927 38.000 0.056 0.000 1.251 153 I HN 0.986 nan 8.210 nan 0.000 0.426 154 G N 7.312 116.164 108.800 0.088 0.000 2.452 154 G HA2 0.664 4.626 3.960 0.003 0.000 0.324 154 G HA3 0.664 4.626 3.960 0.003 0.000 0.324 154 G C -1.419 173.534 174.900 0.088 0.000 1.214 154 G CA -0.660 44.489 45.100 0.083 0.000 0.947 154 G HN 0.622 nan 8.290 nan 0.000 0.478 155 M N 2.590 122.232 119.600 0.069 0.000 2.324 155 M HA 0.641 5.123 4.480 0.003 0.000 0.288 155 M C -1.530 174.799 176.300 0.048 0.000 1.097 155 M CA -0.935 54.401 55.300 0.062 0.000 0.928 155 M CB 2.110 34.738 32.600 0.046 0.000 1.648 155 M HN 0.584 nan 8.290 nan 0.000 0.460 156 I N 1.603 122.202 120.570 0.047 0.000 2.647 156 I HA 1.032 5.204 4.170 0.003 0.000 0.295 156 I C -1.260 174.871 176.117 0.023 0.000 1.078 156 I CA -0.743 60.576 61.300 0.033 0.000 1.048 156 I CB 2.113 40.137 38.000 0.041 0.000 1.239 156 I HN 0.757 nan 8.210 nan 0.000 0.421 157 A N 4.836 127.661 122.820 0.010 0.000 2.539 157 A HA 0.818 5.140 4.320 0.003 0.000 0.296 157 A C -1.840 175.743 177.584 -0.001 0.000 1.073 157 A CA -0.593 51.445 52.037 0.002 0.000 0.700 157 A CB 2.029 21.024 19.000 -0.008 0.000 1.296 157 A HN 0.779 nan 8.150 nan 0.000 0.405 158 L N 2.138 123.362 121.223 0.001 0.000 2.305 158 L HA 0.627 4.969 4.340 0.003 0.000 0.284 158 L C -0.375 176.491 176.870 -0.007 0.000 1.013 158 L CA -0.306 54.535 54.840 0.001 0.000 0.819 158 L CB 1.150 43.219 42.059 0.015 0.000 1.227 158 L HN 0.855 nan 8.230 nan 0.000 0.417 159 D N 3.634 124.028 120.400 -0.011 0.000 2.478 159 D HA 0.367 5.009 4.640 0.003 0.000 0.269 159 D C 0.971 177.264 176.300 -0.011 0.000 1.232 159 D CA 0.035 54.025 54.000 -0.016 0.000 1.059 159 D CB 0.714 41.503 40.800 -0.017 0.000 1.104 159 D HN 0.527 nan 8.370 nan 0.000 0.566 160 A N -0.926 121.886 122.820 -0.013 0.000 2.067 160 A HA -0.178 4.144 4.320 0.003 0.000 0.219 160 A C 1.907 179.487 177.584 -0.006 0.000 1.158 160 A CA 1.217 53.248 52.037 -0.009 0.000 0.661 160 A CB -0.808 18.185 19.000 -0.011 0.000 0.801 160 A HN 0.601 nan 8.150 nan 0.000 0.452 161 Q N -1.555 118.241 119.800 -0.007 0.000 2.435 161 Q HA 0.239 4.580 4.340 0.003 0.000 0.207 161 Q C 1.060 177.057 176.000 -0.005 0.000 0.956 161 Q CA 0.430 56.229 55.803 -0.006 0.000 0.917 161 Q CB 0.061 28.794 28.738 -0.008 0.000 0.997 161 Q HN 0.858 nan 8.270 nan 0.000 0.497 162 G N 1.288 110.085 108.800 -0.004 0.000 2.142 162 G HA2 -0.181 3.781 3.960 0.003 0.000 0.225 162 G HA3 -0.181 3.781 3.960 0.003 0.000 0.225 162 G C -0.496 174.400 174.900 -0.006 0.000 1.015 162 G CA -0.291 44.807 45.100 -0.002 0.000 0.716 162 G HN 0.184 nan 8.290 nan 0.000 0.508 163 N N -0.376 118.318 118.700 -0.010 0.000 2.370 163 N HA 0.738 5.480 4.740 0.003 0.000 0.303 163 N C 0.177 175.677 175.510 -0.018 0.000 1.103 163 N CA -0.412 52.628 53.050 -0.016 0.000 0.848 163 N CB 1.719 40.196 38.487 -0.018 0.000 1.235 163 N HN 0.241 nan 8.380 nan 0.000 0.496 164 L N 0.470 121.678 121.223 -0.025 0.000 2.352 164 L HA 0.631 4.973 4.340 0.003 0.000 0.269 164 L C 0.283 177.131 176.870 -0.037 0.000 1.034 164 L CA -0.252 54.571 54.840 -0.028 0.000 0.806 164 L CB 1.364 43.401 42.059 -0.035 0.000 1.244 164 L HN 0.424 nan 8.230 nan 0.000 0.447 165 S N -0.673 115.007 115.700 -0.032 0.000 2.587 165 S HA 0.820 5.292 4.470 0.003 0.000 0.269 165 S C -0.826 173.761 174.600 -0.022 0.000 1.154 165 S CA -0.532 57.647 58.200 -0.035 0.000 0.824 165 S CB 2.086 65.270 63.200 -0.026 0.000 1.118 165 S HN 0.891 nan 8.310 nan 0.000 0.462 166 G N -0.222 108.566 108.800 -0.019 0.000 2.692 166 G HA2 0.830 4.792 3.960 0.003 0.000 0.291 166 G HA3 0.830 4.792 3.960 0.003 0.000 0.291 166 G C -1.739 173.166 174.900 0.008 0.000 1.423 166 G CA -0.113 44.988 45.100 0.001 0.000 0.843 166 G HN 1.053 nan 8.290 nan 0.000 0.486 167 A N -1.080 121.753 122.820 0.022 0.000 2.549 167 A HA 0.803 5.125 4.320 0.003 0.000 0.297 167 A C -1.182 176.424 177.584 0.036 0.000 1.061 167 A CA -0.519 51.533 52.037 0.024 0.000 0.690 167 A CB 1.655 20.667 19.000 0.020 0.000 1.287 167 A HN 1.934 nan 8.150 nan 0.000 0.402 168 C N 0.841 120.162 119.300 0.036 0.000 2.811 168 C HA 0.898 5.359 4.460 0.003 0.000 0.352 168 C C -0.464 174.546 174.990 0.033 0.000 1.098 168 C CA 0.423 59.466 59.018 0.042 0.000 1.295 168 C CB 0.728 28.499 27.740 0.051 0.000 1.758 168 C HN 1.384 nan 8.230 nan 0.000 0.488 169 T N 3.075 117.647 114.554 0.031 0.000 2.932 169 T HA 0.786 5.138 4.350 0.003 0.000 0.318 169 T C -1.063 173.650 174.700 0.021 0.000 1.265 169 T CA -0.024 62.091 62.100 0.024 0.000 1.036 169 T CB 1.987 70.867 68.868 0.021 0.000 1.209 169 T HN 0.967 nan 8.240 nan 0.000 0.484 170 T N 0.592 115.155 114.554 0.015 0.000 2.802 170 T HA 0.509 4.861 4.350 0.003 0.000 0.311 170 T C 0.499 175.201 174.700 0.002 0.000 1.405 170 T CA 0.084 62.189 62.100 0.009 0.000 1.016 170 T CB 1.223 70.096 68.868 0.009 0.000 1.352 170 T HN 0.719 nan 8.240 nan 0.000 0.498 171 S N 0.774 116.470 115.700 -0.006 0.000 2.540 171 S HA 0.556 5.028 4.470 0.003 0.000 0.218 171 S C 1.270 175.855 174.600 -0.025 0.000 0.977 171 S CA 0.341 58.532 58.200 -0.014 0.000 0.918 171 S CB -0.304 62.883 63.200 -0.022 0.000 0.806 171 S HN 1.760 nan 8.310 nan 0.000 0.496 172 G N 2.241 111.029 108.800 -0.020 0.000 2.698 172 G HA2 -0.276 3.686 3.960 0.003 0.000 0.233 172 G HA3 -0.276 3.686 3.960 0.003 0.000 0.233 172 G C -0.272 174.602 174.900 -0.044 0.000 1.352 172 G CA -0.215 44.872 45.100 -0.023 0.000 0.879 172 G HN 0.603 nan 8.290 nan 0.000 0.567 173 M N 1.164 120.741 119.600 -0.039 0.000 2.238 173 M HA 0.524 5.006 4.480 0.003 0.000 0.350 173 M C 1.023 177.250 176.300 -0.123 0.000 1.321 173 M CA 0.131 55.399 55.300 -0.054 0.000 1.097 173 M CB 0.279 32.864 32.600 -0.026 0.000 1.713 173 M HN 1.675 nan 8.290 nan 0.000 0.455 174 A N 5.038 127.729 122.820 -0.214 0.000 2.477 174 A HA 0.229 4.551 4.320 0.003 0.000 0.246 174 A C -0.356 176.941 177.584 -0.478 0.000 1.078 174 A CA -0.167 51.550 52.037 -0.534 0.000 0.770 174 A CB -0.380 18.178 19.000 -0.737 0.000 1.011 174 A HN 1.013 nan 8.150 nan 0.000 0.494 175 Y N -0.756 119.556 120.300 0.020 0.000 4.079 175 Y HA -0.277 4.275 4.550 0.003 0.000 0.223 175 Y C 1.037 176.948 175.900 0.019 0.000 1.155 175 Y CA 0.835 58.946 58.100 0.018 0.000 1.805 175 Y CB -2.638 35.830 38.460 0.012 0.000 1.571 175 Y HN 0.880 nan 8.280 nan 0.000 0.654 176 K N -0.062 120.371 120.400 0.055 0.000 2.286 176 K HA 0.300 4.622 4.320 0.003 0.000 0.256 176 K C 0.562 177.206 176.600 0.073 0.000 0.999 176 K CA -0.440 55.874 56.287 0.046 0.000 0.908 176 K CB 0.624 33.130 32.500 0.010 0.000 0.981 176 K HN 0.287 nan 8.250 nan 0.000 0.500 177 M N 1.891 121.526 119.600 0.058 0.000 2.252 177 M HA -0.045 4.437 4.480 0.003 0.000 0.333 177 M C 0.395 176.750 176.300 0.091 0.000 1.111 177 M CA 0.047 55.391 55.300 0.073 0.000 1.140 177 M CB -0.074 32.553 32.600 0.045 0.000 1.538 177 M HN 0.620 nan 8.290 nan 0.000 0.448 178 H N 1.002 120.085 119.070 0.021 0.000 2.964 178 H HA 0.220 4.778 4.556 0.003 0.000 0.328 178 H C 1.020 176.355 175.328 0.012 0.000 1.030 178 H CA 1.439 57.497 56.048 0.017 0.000 1.445 178 H CB 0.226 29.999 29.762 0.018 0.000 1.449 178 H HN 0.769 nan 8.280 nan 0.000 0.581 179 G N 4.250 112.802 108.800 -0.414 0.000 2.157 179 G HA2 -0.266 3.696 3.960 0.003 0.000 0.248 179 G HA3 -0.266 3.696 3.960 0.003 0.000 0.248 179 G C 0.565 175.386 174.900 -0.131 0.000 0.979 179 G CA 0.130 45.037 45.100 -0.321 0.000 0.650 179 G HN 0.810 nan 8.290 nan 0.000 0.529 180 R N 0.533 120.991 120.500 -0.070 0.000 2.438 180 R HA 0.534 4.876 4.340 0.003 0.000 0.287 180 R C -0.627 175.654 176.300 -0.030 0.000 1.077 180 R CA 0.069 56.148 56.100 -0.036 0.000 1.034 180 R CB 0.991 31.283 30.300 -0.013 0.000 0.993 180 R HN 0.238 nan 8.270 nan 0.000 0.459 181 V N 3.732 123.632 119.914 -0.023 0.000 2.656 181 V HA 0.526 4.648 4.120 0.003 0.000 0.307 181 V C 0.779 176.870 176.094 -0.005 0.000 1.051 181 V CA -0.516 61.775 62.300 -0.015 0.000 0.893 181 V CB 1.876 33.689 31.823 -0.017 0.000 0.999 181 V HN 0.984 nan 8.190 nan 0.000 0.426 182 G N 1.730 110.531 108.800 0.001 0.000 2.736 182 G HA2 0.308 4.270 3.960 0.003 0.000 0.229 182 G HA3 0.308 4.270 3.960 0.003 0.000 0.229 182 G C 0.596 175.505 174.900 0.015 0.000 1.380 182 G CA 0.430 45.535 45.100 0.008 0.000 1.040 182 G HN 0.696 nan 8.290 nan 0.000 0.568 183 D N -0.672 119.741 120.400 0.022 0.000 2.234 183 D HA -0.073 4.569 4.640 0.003 0.000 0.205 183 D C 2.111 178.435 176.300 0.039 0.000 0.962 183 D CA 1.134 55.154 54.000 0.034 0.000 0.855 183 D CB -0.380 40.445 40.800 0.042 0.000 0.951 183 D HN 0.192 nan 8.370 nan 0.000 0.500 184 S N 1.387 117.106 115.700 0.031 0.000 2.402 184 S HA -0.075 4.397 4.470 0.003 0.000 0.233 184 S C -0.740 173.882 174.600 0.037 0.000 1.030 184 S CA 1.388 59.609 58.200 0.035 0.000 1.003 184 S CB -0.836 62.380 63.200 0.026 0.000 0.813 184 S HN 0.481 nan 8.310 nan 0.000 0.477 185 P HA 0.344 nan 4.420 nan 0.000 0.268 185 P C -0.174 177.147 177.300 0.035 0.000 1.329 185 P CA 0.172 63.290 63.100 0.030 0.000 0.899 185 P CB 0.044 31.755 31.700 0.019 0.000 1.378 186 I N 1.697 122.292 120.570 0.042 0.000 2.321 186 I HA 0.218 4.390 4.170 0.003 0.000 0.291 186 I C 0.631 176.791 176.117 0.072 0.000 0.998 186 I CA -1.117 60.209 61.300 0.044 0.000 1.227 186 I CB 1.399 39.418 38.000 0.031 0.000 1.368 186 I HN -0.244 nan 8.210 nan 0.000 0.466 187 I N 5.791 126.412 120.570 0.085 0.000 2.533 187 I HA 0.128 4.300 4.170 0.003 0.000 0.284 187 I C 1.356 177.553 176.117 0.134 0.000 1.109 187 I CA 0.843 62.238 61.300 0.158 0.000 1.412 187 I CB 0.168 38.271 38.000 0.171 0.000 1.396 187 I HN 0.985 nan 8.210 nan 0.000 0.543 188 G N 4.879 113.799 108.800 0.200 0.000 2.258 188 G HA2 -0.249 3.713 3.960 0.003 0.000 0.233 188 G HA3 -0.249 3.713 3.960 0.003 0.000 0.233 188 G C 0.741 175.673 174.900 0.053 0.000 1.006 188 G CA 0.632 45.742 45.100 0.017 0.000 0.620 188 G HN 0.788 nan 8.290 nan 0.000 0.511 189 A N -0.042 122.828 122.820 0.083 0.000 2.106 189 A HA 0.679 5.001 4.320 0.003 0.000 0.218 189 A C 2.507 180.172 177.584 0.136 0.000 1.718 189 A CA 1.509 53.603 52.037 0.095 0.000 0.768 189 A CB -0.873 18.165 19.000 0.064 0.000 1.321 189 A HN 1.439 nan 8.150 nan 0.000 0.567 190 G N -1.145 107.722 108.800 0.112 0.000 2.430 190 G HA2 0.334 4.296 3.960 0.003 0.000 0.216 190 G HA3 0.334 4.296 3.960 0.003 0.000 0.216 190 G C 0.231 175.212 174.900 0.135 0.000 1.146 190 G CA 1.358 46.524 45.100 0.110 0.000 0.793 190 G HN 0.632 nan 8.290 nan 0.000 0.537 191 L N -1.449 119.865 121.223 0.151 0.000 2.482 191 L HA 0.802 5.144 4.340 0.003 0.000 0.263 191 L C -2.274 174.745 176.870 0.250 0.000 0.957 191 L CA -1.227 53.707 54.840 0.158 0.000 0.836 191 L CB 2.316 44.436 42.059 0.101 0.000 1.324 191 L HN -0.023 nan 8.230 nan 0.000 0.406 192 F N 4.658 124.638 119.950 0.049 0.000 2.588 192 F HA 0.778 5.307 4.527 0.003 0.000 0.314 192 F C -1.581 174.237 175.800 0.030 0.000 1.134 192 F CA -0.593 57.437 58.000 0.050 0.000 0.961 192 F CB 2.087 41.130 39.000 0.072 0.000 1.239 192 F HN 0.235 nan 8.300 nan 0.000 0.448 193 V N 4.893 124.353 119.914 -0.756 0.000 2.525 193 V HA 0.413 4.535 4.120 0.003 0.000 0.299 193 V C -1.402 174.325 176.094 -0.611 0.000 1.034 193 V CA -0.673 61.345 62.300 -0.469 0.000 0.863 193 V CB 1.724 33.391 31.823 -0.260 0.000 0.999 193 V HN 0.661 nan 8.190 nan 0.000 0.423 194 D N 3.470 123.671 120.400 -0.330 0.000 2.505 194 D HA 0.247 4.889 4.640 0.003 0.000 0.250 194 D C 0.558 176.801 176.300 -0.095 0.000 1.164 194 D CA -0.430 53.455 54.000 -0.193 0.000 0.870 194 D CB 1.810 42.588 40.800 -0.037 0.000 1.160 194 D HN 0.411 nan 8.370 nan 0.000 0.549 195 N N 2.297 120.949 118.700 -0.081 0.000 2.520 195 N HA -0.096 4.646 4.740 0.003 0.000 0.185 195 N C 0.972 176.466 175.510 -0.027 0.000 1.068 195 N CA 0.808 53.829 53.050 -0.049 0.000 0.911 195 N CB 0.303 38.764 38.487 -0.043 0.000 0.961 195 N HN 0.514 nan 8.380 nan 0.000 0.446 196 E N -1.164 119.025 120.200 -0.019 0.000 2.447 196 E HA 0.103 4.455 4.350 0.003 0.000 0.195 196 E C 0.932 177.529 176.600 -0.004 0.000 1.028 196 E CA 0.293 56.688 56.400 -0.007 0.000 0.876 196 E CB 0.584 30.284 29.700 -0.000 0.000 0.885 196 E HN 0.442 nan 8.360 nan 0.000 0.500 197 I N -1.264 119.302 120.570 -0.006 0.000 3.623 197 I HA 0.244 4.416 4.170 0.003 0.000 0.253 197 I C 1.031 177.146 176.117 -0.003 0.000 1.144 197 I CA 0.354 61.653 61.300 -0.002 0.000 1.461 197 I CB 1.190 39.195 38.000 0.008 0.000 1.575 197 I HN 0.024 nan 8.210 nan 0.000 0.445 198 G N 0.310 109.105 108.800 -0.008 0.000 2.333 198 G HA2 0.632 4.594 3.960 0.003 0.000 0.288 198 G HA3 0.632 4.594 3.960 0.003 0.000 0.288 198 G C -2.105 172.789 174.900 -0.011 0.000 1.286 198 G CA 0.035 45.133 45.100 -0.003 0.000 0.865 198 G HN 0.433 nan 8.290 nan 0.000 0.506 199 A N -1.458 121.365 122.820 0.006 0.000 2.587 199 A HA 1.142 5.464 4.320 0.003 0.000 0.293 199 A C -0.339 177.271 177.584 0.044 0.000 1.087 199 A CA 0.358 52.400 52.037 0.008 0.000 0.692 199 A CB 1.457 20.450 19.000 -0.011 0.000 1.291 199 A HN 2.616 nan 8.150 nan 0.000 0.407 200 A N 0.133 122.996 122.820 0.072 0.000 2.574 200 A HA 0.890 5.212 4.320 0.003 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 20.290 19.000 0.059 0.000 1.285 200 A HN 1.644 nan 8.150 nan 0.000 0.403 201 T N -0.087 114.561 114.554 0.156 0.000 2.907 201 T HA 0.852 5.204 4.350 0.003 0.000 0.292 201 T C -0.017 174.810 174.700 0.212 0.000 1.043 201 T CA -0.056 62.142 62.100 0.162 0.000 1.003 201 T CB 1.810 70.748 68.868 0.117 0.000 1.084 201 T HN 1.798 nan 8.240 nan 0.000 0.483 202 A N 0.876 123.796 122.820 0.166 0.000 2.322 202 A HA 0.914 5.236 4.320 0.003 0.000 0.327 202 A C 0.013 177.511 177.584 -0.143 0.000 1.134 202 A CA -0.784 51.265 52.037 0.020 0.000 0.831 202 A CB 1.687 20.743 19.000 0.093 0.000 1.288 202 A HN 0.891 nan 8.150 nan 0.000 0.472 203 T N -1.187 113.140 114.554 -0.378 0.000 2.906 203 T HA 0.740 5.092 4.350 0.003 0.000 0.295 203 T C 0.031 174.484 174.700 -0.412 0.000 1.075 203 T CA 0.868 62.742 62.100 -0.377 0.000 1.005 203 T CB 1.294 69.773 68.868 -0.649 0.000 1.136 203 T HN 2.604 nan 8.240 nan 0.000 0.498 204 G N 1.719 110.345 108.800 -0.290 0.000 2.306 204 G HA2 -0.010 3.952 3.960 0.003 0.000 0.262 204 G HA3 -0.010 3.952 3.960 0.003 0.000 0.262 204 G C -1.149 173.663 174.900 -0.146 0.000 1.263 204 G CA -0.843 44.074 45.100 -0.305 0.000 1.088 204 G HN 1.009 nan 8.290 nan 0.000 0.489 205 H N 1.238 120.250 119.070 -0.096 0.000 3.017 205 H HA 0.356 4.914 4.556 0.004 0.000 0.276 205 H C 1.834 177.132 175.328 -0.050 0.000 1.062 205 H CA 0.190 56.203 56.048 -0.058 0.000 1.486 205 H CB 1.175 30.911 29.762 -0.044 0.000 1.507 205 H HN 0.917 nan 8.280 nan 0.000 0.508 206 G N 3.587 112.433 108.800 0.075 0.000 2.556 206 G HA2 -0.395 3.567 3.960 0.003 0.000 0.220 206 G HA3 -0.395 3.567 3.960 0.003 0.000 0.220 206 G C 1.468 176.391 174.900 0.038 0.000 1.156 206 G CA 1.066 46.188 45.100 0.037 0.000 0.766 206 G HN 0.537 nan 8.290 nan 0.000 0.583 207 E N 0.559 120.783 120.200 0.040 0.000 2.085 207 E HA -0.084 4.268 4.350 0.003 0.000 0.194 207 E C 2.583 179.206 176.600 0.038 0.000 0.994 207 E CA 1.284 57.700 56.400 0.027 0.000 0.801 207 E CB -0.116 29.588 29.700 0.008 0.000 0.743 207 E HN 0.421 nan 8.360 nan 0.000 0.453 208 E N -0.157 120.078 120.200 0.059 0.000 2.158 208 E HA -0.048 4.304 4.350 0.003 0.000 0.191 208 E C 2.176 178.810 176.600 0.057 0.000 0.982 208 E CA 0.498 56.933 56.400 0.058 0.000 0.823 208 E CB -0.110 29.637 29.700 0.078 0.000 0.766 208 E HN 0.163 nan 8.360 nan 0.000 0.468 209 V N 1.410 121.354 119.914 0.051 0.000 2.407 209 V HA -0.158 3.964 4.120 0.003 0.000 0.245 209 V C 2.369 178.512 176.094 0.082 0.000 1.041 209 V CA 0.987 63.338 62.300 0.084 0.000 1.040 209 V CB -0.392 31.467 31.823 0.060 0.000 0.671 209 V HN 0.153 nan 8.190 nan 0.000 0.455 210 I N 0.498 121.099 120.570 0.052 0.000 2.127 210 I HA -0.295 3.877 4.170 0.003 0.000 0.241 210 I C 2.764 178.899 176.117 0.029 0.000 1.075 210 I CA 2.153 63.474 61.300 0.035 0.000 1.334 210 I CB -0.551 37.462 38.000 0.022 0.000 1.040 210 I HN 0.282 nan 8.210 nan 0.000 0.405 211 R N 1.160 121.678 120.500 0.030 0.000 2.139 211 R HA -0.196 4.146 4.340 0.003 0.000 0.243 211 R C 1.795 178.111 176.300 0.027 0.000 1.145 211 R CA 2.151 58.265 56.100 0.024 0.000 0.976 211 R CB -0.451 29.864 30.300 0.025 0.000 0.866 211 R HN 0.514 nan 8.270 nan 0.000 0.449 212 T N -2.881 111.701 114.554 0.046 0.000 3.054 212 T HA 0.196 4.548 4.350 0.003 0.000 0.255 212 T C 0.615 175.336 174.700 0.035 0.000 1.035 212 T CA 0.177 62.306 62.100 0.048 0.000 0.941 212 T CB 0.422 69.340 68.868 0.083 0.000 1.026 212 T HN 0.037 nan 8.240 nan 0.000 0.533 213 V N 1.364 121.298 119.914 0.033 0.000 5.691 213 V HA -0.265 3.857 4.120 0.003 0.000 0.288 213 V C 2.014 178.112 176.094 0.008 0.000 0.615 213 V CA 0.477 62.783 62.300 0.010 0.000 0.619 213 V CB -2.764 29.037 31.823 -0.037 0.000 0.296 213 V HN 0.699 nan 8.190 nan 0.000 0.834 214 G N 0.335 109.178 108.800 0.072 0.000 2.553 214 G HA2 -0.316 3.646 3.960 0.003 0.000 0.218 214 G HA3 -0.316 3.646 3.960 0.003 0.000 0.218 214 G C 1.270 175.982 174.900 -0.313 0.000 1.195 214 G CA 1.658 46.775 45.100 0.028 0.000 0.779 214 G HN 0.600 nan 8.290 nan 0.000 0.577 215 T N -0.681 113.832 114.554 -0.068 0.000 2.867 215 T HA -0.074 4.278 4.350 0.003 0.000 0.268 215 T C 2.059 176.725 174.700 -0.056 0.000 1.057 215 T CA 1.558 63.618 62.100 -0.067 0.000 1.136 215 T CB -0.229 68.734 68.868 0.159 0.000 0.874 215 T HN 0.524 nan 8.240 nan 0.000 0.466 216 H N 0.267 119.218 119.070 -0.197 0.000 2.423 216 H HA 0.063 4.621 4.556 0.004 0.000 0.297 216 H C 1.946 177.110 175.328 -0.273 0.000 1.075 216 H CA 1.134 56.938 56.048 -0.406 0.000 1.342 216 H CB -0.294 29.126 29.762 -0.569 0.000 1.395 216 H HN 0.218 nan 8.280 nan 0.000 0.530 217 L N -0.193 120.906 121.223 -0.207 0.000 2.017 217 L HA -0.107 4.235 4.340 0.003 0.000 0.208 217 L C 2.173 178.876 176.870 -0.277 0.000 1.073 217 L CA 1.365 56.068 54.840 -0.230 0.000 0.745 217 L CB -0.876 41.071 42.059 -0.187 0.000 0.894 217 L HN 0.207 nan 8.230 nan 0.000 0.432 218 V N -0.855 118.848 119.914 -0.352 0.000 2.287 218 V HA -0.313 3.809 4.120 0.003 0.000 0.248 218 V C 2.541 178.526 176.094 -0.182 0.000 1.053 218 V CA 1.859 63.976 62.300 -0.305 0.000 1.027 218 V CB -0.688 30.902 31.823 -0.389 0.000 0.646 218 V HN 0.379 nan 8.190 nan 0.000 0.447 219 V N -0.222 119.606 119.914 -0.143 0.000 2.427 219 V HA -0.212 3.910 4.120 0.003 0.000 0.248 219 V C 2.526 178.541 176.094 -0.132 0.000 1.051 219 V CA 2.067 64.327 62.300 -0.067 0.000 1.048 219 V CB -0.585 31.308 31.823 0.117 0.000 0.666 219 V HN 0.571 nan 8.190 nan 0.000 0.456 220 E N 0.297 120.344 120.200 -0.255 0.000 2.204 220 E HA -0.123 4.228 4.350 0.003 0.000 0.194 220 E C 1.988 178.505 176.600 -0.137 0.000 0.989 220 E CA 1.082 57.351 56.400 -0.217 0.000 0.824 220 E CB -0.308 29.220 29.700 -0.288 0.000 0.756 220 E HN 0.564 nan 8.360 nan 0.000 0.477 221 L N -0.460 120.680 121.223 -0.139 0.000 2.093 221 L HA -0.095 4.247 4.340 0.003 0.000 0.208 221 L C 2.466 179.286 176.870 -0.082 0.000 1.085 221 L CA 0.988 55.764 54.840 -0.107 0.000 0.755 221 L CB -0.332 41.654 42.059 -0.121 0.000 0.904 221 L HN 0.246 nan 8.230 nan 0.000 0.435 222 M N -0.647 118.907 119.600 -0.077 0.000 2.175 222 M HA -0.185 4.297 4.480 0.003 0.000 0.264 222 M C 1.956 178.230 176.300 -0.042 0.000 1.063 222 M CA 1.467 56.736 55.300 -0.051 0.000 1.119 222 M CB -0.542 32.036 32.600 -0.037 0.000 1.377 222 M HN 0.241 nan 8.290 nan 0.000 0.415 223 N N 0.775 119.447 118.700 -0.048 0.000 2.166 223 N HA -0.175 4.567 4.740 0.003 0.000 0.186 223 N C 1.461 176.949 175.510 -0.036 0.000 1.019 223 N CA 1.459 54.487 53.050 -0.036 0.000 0.856 223 N CB -0.050 38.412 38.487 -0.041 0.000 0.993 223 N HN 0.388 nan 8.380 nan 0.000 0.426 224 Q N -1.514 118.259 119.800 -0.046 0.000 2.488 224 Q HA 0.146 4.488 4.340 0.003 0.000 0.211 224 Q C 0.522 176.500 176.000 -0.035 0.000 0.967 224 Q CA 0.687 56.465 55.803 -0.041 0.000 0.926 224 Q CB 0.267 28.976 28.738 -0.049 0.000 0.992 224 Q HN 0.556 nan 8.270 nan 0.000 0.506 225 G N 0.398 109.176 108.800 -0.035 0.000 2.183 225 G HA2 -0.144 3.818 3.960 0.003 0.000 0.168 225 G HA3 -0.144 3.818 3.960 0.003 0.000 0.168 225 G C -0.234 174.645 174.900 -0.034 0.000 1.008 225 G CA -0.709 44.373 45.100 -0.030 0.000 0.677 225 G HN -0.033 nan 8.290 nan 0.000 0.498 226 R N 1.027 121.501 120.500 -0.043 0.000 2.459 226 R HA 0.609 4.951 4.340 0.003 0.000 0.281 226 R C 0.687 176.962 176.300 -0.041 0.000 1.050 226 R CA -0.465 55.607 56.100 -0.047 0.000 1.055 226 R CB 0.159 30.422 30.300 -0.061 0.000 1.045 226 R HN 0.127 nan 8.270 nan 0.000 0.495 227 T N 3.769 118.299 114.554 -0.039 0.000 2.855 227 T HA 0.023 4.375 4.350 0.003 0.000 0.322 227 T C -1.282 173.397 174.700 -0.035 0.000 1.088 227 T CA -0.869 61.210 62.100 -0.035 0.000 1.104 227 T CB 0.420 69.265 68.868 -0.039 0.000 0.996 227 T HN 0.303 nan 8.240 nan 0.000 0.549 228 P HA -0.152 nan 4.420 nan 0.000 0.216 228 P C 1.605 178.895 177.300 -0.016 0.000 1.153 228 P CA 0.899 63.992 63.100 -0.012 0.000 0.858 228 P CB 0.170 31.881 31.700 0.019 0.000 0.789 229 Q N 0.308 120.092 119.800 -0.026 0.000 2.030 229 Q HA -0.226 4.116 4.340 0.003 0.000 0.204 229 Q C 2.220 178.192 176.000 -0.047 0.000 0.986 229 Q CA 1.979 57.775 55.803 -0.012 0.000 0.843 229 Q CB -1.096 27.632 28.738 -0.017 0.000 0.904 229 Q HN 0.280 nan 8.270 nan 0.000 0.420 230 Q N -0.663 119.097 119.800 -0.066 0.000 2.124 230 Q HA -0.103 4.239 4.340 0.003 0.000 0.202 230 Q C 2.030 177.964 176.000 -0.110 0.000 0.977 230 Q CA 1.406 57.152 55.803 -0.096 0.000 0.850 230 Q CB -0.291 28.403 28.738 -0.074 0.000 0.901 230 Q HN 0.510 nan 8.270 nan 0.000 0.429 231 A N 0.188 122.955 122.820 -0.088 0.000 1.898 231 A HA -0.180 4.142 4.320 0.003 0.000 0.216 231 A C 2.288 179.803 177.584 -0.116 0.000 1.181 231 A CA 1.218 53.193 52.037 -0.104 0.000 0.620 231 A CB -0.896 18.048 19.000 -0.094 0.000 0.819 231 A HN 0.489 nan 8.150 nan 0.000 0.442 232 C N -0.837 118.425 119.300 -0.064 0.000 2.429 232 C HA -0.045 4.417 4.460 0.003 0.000 0.277 232 C C 2.703 177.700 174.990 0.012 0.000 1.262 232 C CA 1.355 60.394 59.018 0.035 0.000 1.733 232 C CB -0.928 26.897 27.740 0.142 0.000 2.010 232 C HN 0.724 nan 8.230 nan 0.000 0.483 233 K N 0.858 121.116 120.400 -0.237 0.000 2.001 233 K HA -0.168 4.154 4.320 0.003 0.000 0.208 233 K C 2.184 178.585 176.600 -0.331 0.000 1.048 233 K CA 1.334 57.207 56.287 -0.691 0.000 0.932 233 K CB -0.299 31.681 32.500 -0.867 0.000 0.715 233 K HN 0.464 nan 8.250 nan 0.000 0.437 234 E N -0.076 120.000 120.200 -0.207 0.000 2.077 234 E HA -0.196 4.156 4.350 0.003 0.000 0.193 234 E C 1.806 178.358 176.600 -0.081 0.000 0.989 234 E CA 1.048 57.371 56.400 -0.129 0.000 0.800 234 E CB -0.063 29.571 29.700 -0.110 0.000 0.746 234 E HN 0.432 nan 8.360 nan 0.000 0.452 235 A N 0.540 123.308 122.820 -0.087 0.000 1.902 235 A HA -0.149 4.173 4.320 0.003 0.000 0.217 235 A C 2.433 180.073 177.584 0.093 0.000 1.181 235 A CA 1.405 53.400 52.037 -0.070 0.000 0.623 235 A CB -0.696 18.140 19.000 -0.275 0.000 0.818 235 A HN 0.197 nan 8.150 nan 0.000 0.443 236 V N 0.148 120.174 119.914 0.186 0.000 2.343 236 V HA -0.270 3.852 4.120 0.003 0.000 0.247 236 V C 2.415 178.585 176.094 0.127 0.000 1.051 236 V CA 2.310 64.752 62.300 0.237 0.000 1.036 236 V CB -0.813 31.217 31.823 0.345 0.000 0.654 236 V HN 0.645 nan 8.190 nan 0.000 0.451 237 E N -0.359 119.873 120.200 0.054 0.000 2.110 237 E HA -0.212 4.140 4.350 0.003 0.000 0.193 237 E C 2.477 179.094 176.600 0.028 0.000 0.988 237 E CA 1.013 57.432 56.400 0.032 0.000 0.804 237 E CB -0.157 29.531 29.700 -0.019 0.000 0.745 237 E HN 0.534 nan 8.360 nan 0.000 0.458 238 R N 0.378 120.889 120.500 0.020 0.000 2.075 238 R HA -0.079 4.263 4.340 0.003 0.000 0.232 238 R C 2.407 178.729 176.300 0.037 0.000 1.126 238 R CA 1.047 57.157 56.100 0.016 0.000 0.963 238 R CB -0.265 30.035 30.300 -0.000 0.000 0.858 238 R HN 0.211 nan 8.270 nan 0.000 0.435 239 I N 0.363 120.972 120.570 0.065 0.000 2.394 239 I HA -0.229 3.943 4.170 0.003 0.000 0.251 239 I C 2.233 178.384 176.117 0.057 0.000 1.136 239 I CA 0.916 62.260 61.300 0.073 0.000 1.425 239 I CB -0.215 37.855 38.000 0.117 0.000 1.079 239 I HN -0.032 nan 8.210 nan 0.000 0.425 240 V N 1.084 121.033 119.914 0.058 0.000 2.343 240 V HA -0.294 3.828 4.120 0.003 0.000 0.247 240 V C 2.427 178.543 176.094 0.036 0.000 1.051 240 V CA 1.887 64.216 62.300 0.049 0.000 1.036 240 V CB -0.649 31.208 31.823 0.057 0.000 0.654 240 V HN 0.394 nan 8.190 nan 0.000 0.451 241 K N -0.330 120.088 120.400 0.031 0.000 2.097 241 K HA -0.106 4.216 4.320 0.003 0.000 0.206 241 K C 1.977 178.589 176.600 0.021 0.000 1.049 241 K CA 1.513 57.813 56.287 0.022 0.000 0.933 241 K CB -0.249 32.260 32.500 0.016 0.000 0.717 241 K HN 0.417 nan 8.250 nan 0.000 0.442 242 I N 0.238 120.823 120.570 0.024 0.000 2.286 242 I HA -0.224 3.948 4.170 0.003 0.000 0.245 242 I C 2.045 178.176 176.117 0.023 0.000 1.104 242 I CA 0.749 62.062 61.300 0.022 0.000 1.397 242 I CB -0.111 37.904 38.000 0.025 0.000 1.072 242 I HN -0.082 nan 8.210 nan 0.000 0.417 243 V N 1.128 121.059 119.914 0.029 0.000 2.392 243 V HA -0.330 3.792 4.120 0.003 0.000 0.249 243 V C 2.206 178.314 176.094 0.023 0.000 1.059 243 V CA 2.285 64.602 62.300 0.028 0.000 1.051 243 V CB -0.950 30.893 31.823 0.034 0.000 0.658 243 V HN 0.556 nan 8.190 nan 0.000 0.455 244 N N 0.091 118.804 118.700 0.022 0.000 2.135 244 N HA -0.156 4.586 4.740 0.003 0.000 0.186 244 N C 2.110 177.629 175.510 0.014 0.000 1.027 244 N CA 1.012 54.073 53.050 0.018 0.000 0.849 244 N CB 0.020 38.518 38.487 0.018 0.000 1.002 244 N HN 0.381 nan 8.380 nan 0.000 0.425 245 R N 0.502 121.010 120.500 0.013 0.000 2.139 245 R HA -0.041 4.301 4.340 0.003 0.000 0.243 245 R C 1.628 177.934 176.300 0.010 0.000 1.145 245 R CA 1.223 57.330 56.100 0.010 0.000 0.976 245 R CB -0.050 30.255 30.300 0.009 0.000 0.866 245 R HN 0.252 nan 8.270 nan 0.000 0.449 246 R N -0.230 120.277 120.500 0.012 0.000 2.320 246 R HA 0.086 4.428 4.340 0.003 0.000 0.211 246 R C 0.588 176.894 176.300 0.009 0.000 0.931 246 R CA 0.458 56.563 56.100 0.010 0.000 1.071 246 R CB 0.468 30.775 30.300 0.011 0.000 1.025 246 R HN 0.297 nan 8.270 nan 0.000 0.495 247 G N 2.214 111.020 108.800 0.010 0.000 2.323 247 G HA2 -0.280 3.682 3.960 0.003 0.000 0.292 247 G HA3 -0.280 3.682 3.960 0.003 0.000 0.292 247 G C -0.239 174.667 174.900 0.010 0.000 1.040 247 G CA 0.376 45.482 45.100 0.009 0.000 0.942 247 G HN 0.100 nan 8.290 nan 0.000 0.506 248 K N -0.478 119.930 120.400 0.013 0.000 2.166 248 K HA 0.359 4.681 4.320 0.003 0.000 0.245 248 K C 0.034 176.645 176.600 0.018 0.000 0.967 248 K CA -1.085 55.211 56.287 0.015 0.000 0.863 248 K CB 1.375 33.886 32.500 0.017 0.000 1.107 248 K HN 0.296 nan 8.250 nan 0.000 0.436 249 N N 1.209 119.921 118.700 0.020 0.000 2.434 249 N HA 0.040 4.782 4.740 0.003 0.000 0.272 249 N C 0.903 176.430 175.510 0.029 0.000 1.040 249 N CA -0.280 52.783 53.050 0.022 0.000 0.956 249 N CB 0.589 39.087 38.487 0.019 0.000 1.108 249 N HN 0.340 nan 8.380 nan 0.000 0.481 250 L N 4.422 125.662 121.223 0.028 0.000 2.079 250 L HA -0.111 4.231 4.340 0.003 0.000 0.210 250 L C 2.073 178.961 176.870 0.030 0.000 1.081 250 L CA 1.762 56.620 54.840 0.029 0.000 0.752 250 L CB -0.537 41.538 42.059 0.026 0.000 0.896 250 L HN 0.626 nan 8.230 nan 0.000 0.433 251 K N -0.101 120.316 120.400 0.027 0.000 2.218 251 K HA -0.184 4.138 4.320 0.003 0.000 0.205 251 K C 1.416 178.046 176.600 0.050 0.000 1.046 251 K CA 1.647 57.951 56.287 0.029 0.000 0.933 251 K CB -0.307 32.207 32.500 0.024 0.000 0.728 251 K HN 0.468 nan 8.250 nan 0.000 0.454 252 D N -0.353 120.084 120.400 0.061 0.000 2.340 252 D HA 0.006 4.648 4.640 0.003 0.000 0.220 252 D C -0.048 176.369 176.300 0.195 0.000 1.039 252 D CA 0.359 54.416 54.000 0.094 0.000 0.866 252 D CB 0.392 41.220 40.800 0.046 0.000 0.913 252 D HN 0.097 nan 8.370 nan 0.000 0.523 253 I N 1.031 121.694 120.570 0.156 0.000 2.509 253 I HA 0.282 4.454 4.170 0.003 0.000 0.293 253 I C -0.096 175.992 176.117 -0.050 0.000 1.020 253 I CA -0.579 60.838 61.300 0.194 0.000 1.088 253 I CB 2.093 40.163 38.000 0.116 0.000 1.267 253 I HN -0.265 nan 8.210 nan 0.000 0.430 254 Q N 4.524 124.101 119.800 -0.371 0.000 2.305 254 Q HA 0.706 5.048 4.340 0.003 0.000 0.271 254 Q C -1.647 174.102 176.000 -0.417 0.000 1.046 254 Q CA -0.538 55.018 55.803 -0.412 0.000 0.798 254 Q CB 3.111 31.552 28.738 -0.495 0.000 1.286 254 Q HN 0.491 nan 8.270 nan 0.000 0.435 255 V N 1.294 120.999 119.914 -0.348 0.000 2.817 255 V HA 0.875 4.997 4.120 0.003 0.000 0.303 255 V C -0.265 175.489 176.094 -0.566 0.000 1.151 255 V CA -0.664 61.370 62.300 -0.443 0.000 0.929 255 V CB 2.305 33.933 31.823 -0.325 0.000 1.030 255 V HN 0.773 nan 8.190 nan 0.000 0.427 256 G N 2.515 110.815 108.800 -0.834 0.000 2.660 256 G HA2 0.848 4.810 3.960 0.003 0.000 0.294 256 G HA3 0.848 4.810 3.960 0.003 0.000 0.294 256 G C -1.959 172.334 174.900 -1.010 0.000 1.369 256 G CA -0.496 44.113 45.100 -0.818 0.000 0.912 256 G HN 0.346 nan 8.290 nan 0.000 0.479 257 F N -0.102 119.767 119.950 -0.134 0.000 2.588 257 F HA 0.659 5.187 4.527 0.002 0.000 0.310 257 F C 0.291 176.060 175.800 -0.052 0.000 1.082 257 F CA -1.026 56.931 58.000 -0.072 0.000 0.929 257 F CB 2.340 41.323 39.000 -0.028 0.000 1.254 257 F HN 0.558 nan 8.300 nan 0.000 0.455 258 I N 0.380 121.036 120.570 0.143 0.000 2.646 258 I HA 1.028 5.200 4.170 0.003 0.000 0.299 258 I C -0.979 175.172 176.117 0.056 0.000 1.036 258 I CA -0.873 60.416 61.300 -0.018 0.000 1.074 258 I CB 2.007 39.955 38.000 -0.088 0.000 1.258 258 I HN 0.660 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 0.924 5.246 4.320 0.003 0.000 0.294 259 A C -1.811 175.827 177.584 0.091 0.000 1.091 259 A CA -0.606 51.467 52.037 0.059 0.000 0.704 259 A CB 2.108 21.128 19.000 0.034 0.000 1.300 259 A HN 0.763 nan 8.150 nan 0.000 0.406 260 L N 1.407 122.677 121.223 0.077 0.000 2.472 260 L HA 0.627 4.969 4.340 0.003 0.000 0.260 260 L C -0.861 176.044 176.870 0.058 0.000 0.963 260 L CA -0.294 54.604 54.840 0.097 0.000 0.829 260 L CB 2.209 44.322 42.059 0.089 0.000 1.348 260 L HN 1.025 nan 8.230 nan 0.000 0.408 261 N N 2.157 120.891 118.700 0.057 0.000 2.592 261 N HA 0.414 5.156 4.740 0.003 0.000 0.292 261 N C 0.168 175.696 175.510 0.031 0.000 1.260 261 N CA -0.625 52.444 53.050 0.031 0.000 0.910 261 N CB 0.598 39.097 38.487 0.020 0.000 1.257 261 N HN 0.333 nan 8.380 nan 0.000 0.569 262 K N 0.277 120.687 120.400 0.017 0.000 2.211 262 K HA -0.041 4.281 4.320 0.003 0.000 0.204 262 K C 0.877 177.490 176.600 0.021 0.000 1.047 262 K CA 1.107 57.403 56.287 0.015 0.000 0.935 262 K CB -0.229 32.274 32.500 0.006 0.000 0.728 262 K HN 0.608 nan 8.250 nan 0.000 0.452 263 K N -0.571 119.845 120.400 0.026 0.000 2.486 263 K HA 0.008 4.330 4.320 0.003 0.000 0.194 263 K C 0.917 177.547 176.600 0.049 0.000 1.033 263 K CA 0.636 56.941 56.287 0.031 0.000 1.004 263 K CB 0.239 32.754 32.500 0.026 0.000 0.798 263 K HN 0.316 nan 8.250 nan 0.000 0.495 264 G N 2.081 110.921 108.800 0.066 0.000 2.141 264 G HA2 -0.263 3.699 3.960 0.003 0.000 0.242 264 G HA3 -0.263 3.699 3.960 0.003 0.000 0.242 264 G C -0.384 174.615 174.900 0.164 0.000 0.982 264 G CA -0.102 45.060 45.100 0.103 0.000 0.662 264 G HN 0.379 nan 8.290 nan 0.000 0.527 265 E N -0.385 119.884 120.200 0.116 0.000 2.383 265 E HA 0.545 4.897 4.350 0.003 0.000 0.264 265 E C 0.280 176.980 176.600 0.167 0.000 1.050 265 E CA -0.012 56.444 56.400 0.092 0.000 0.896 265 E CB 0.456 30.164 29.700 0.012 0.000 0.982 265 E HN 0.682 nan 8.360 nan 0.000 0.424 266 Y N -0.913 119.422 120.300 0.057 0.000 2.705 266 Y HA 0.863 5.416 4.550 0.004 0.000 0.332 266 Y C -0.045 175.886 175.900 0.053 0.000 1.157 266 Y CA -1.004 57.131 58.100 0.057 0.000 1.091 266 Y CB 1.398 39.918 38.460 0.099 0.000 1.301 266 Y HN 0.565 nan 8.280 nan 0.000 0.488 267 G N -0.462 108.424 108.800 0.142 0.000 2.451 267 G HA2 0.737 4.699 3.960 0.003 0.000 0.292 267 G HA3 0.737 4.699 3.960 0.003 0.000 0.292 267 G C -2.155 172.716 174.900 -0.050 0.000 1.427 267 G CA -0.354 44.764 45.100 0.029 0.000 0.792 267 G HN 1.580 nan 8.290 nan 0.000 0.498 268 A N -1.061 121.749 122.820 -0.017 0.000 2.586 268 A HA 0.899 5.221 4.320 0.003 0.000 0.291 268 A C -2.021 175.705 177.584 0.237 0.000 1.062 268 A CA -0.544 51.470 52.037 -0.037 0.000 0.666 268 A CB 1.477 20.183 19.000 -0.489 0.000 1.281 268 A HN 2.144 nan 8.150 nan 0.000 0.421 269 Y N -1.281 119.066 120.300 0.077 0.000 2.687 269 Y HA 0.529 5.080 4.550 0.001 0.000 0.338 269 Y C -0.796 175.125 175.900 0.036 0.000 1.189 269 Y CA -0.484 57.671 58.100 0.091 0.000 1.097 269 Y CB 1.545 40.060 38.460 0.092 0.000 1.342 269 Y HN 1.189 nan 8.280 nan 0.000 0.461 270 C N 3.619 122.850 119.300 -0.115 0.000 3.241 270 C HA 0.497 4.959 4.460 0.003 0.000 0.312 270 C C 1.362 176.289 174.990 -0.104 0.000 1.350 270 C CA -0.789 58.150 59.018 -0.132 0.000 1.415 270 C CB 1.380 29.027 27.740 -0.155 0.000 1.770 270 C HN 0.949 nan 8.230 nan 0.000 0.466 271 I N 0.435 120.955 120.570 -0.084 0.000 2.193 271 I HA -0.112 4.060 4.170 0.003 0.000 0.240 271 I C 0.969 177.047 176.117 -0.065 0.000 1.084 271 I CA 1.522 62.800 61.300 -0.038 0.000 1.365 271 I CB -0.166 37.804 38.000 -0.049 0.000 1.064 271 I HN 0.632 nan 8.210 nan 0.000 0.410 272 Q N 0.632 120.379 119.800 -0.088 0.000 2.306 272 Q HA 0.242 4.584 4.340 0.003 0.000 0.265 272 Q C -0.972 174.999 176.000 -0.048 0.000 1.022 272 Q CA -0.840 54.926 55.803 -0.061 0.000 0.853 272 Q CB 2.246 30.953 28.738 -0.052 0.000 1.327 272 Q HN 0.032 nan 8.270 nan 0.000 0.449 273 D N -0.585 119.795 120.400 -0.033 0.000 2.357 273 D HA 0.307 4.949 4.640 0.003 0.000 0.242 273 D C 0.785 177.096 176.300 0.017 0.000 1.153 273 D CA 1.643 55.634 54.000 -0.014 0.000 0.918 273 D CB 0.680 41.470 40.800 -0.017 0.000 1.181 273 D HN 0.706 nan 8.370 nan 0.000 0.435 274 G N 1.377 110.200 108.800 0.038 0.000 2.192 274 G HA2 -0.201 3.761 3.960 0.003 0.000 0.193 274 G HA3 -0.201 3.761 3.960 0.003 0.000 0.193 274 G C 0.041 175.005 174.900 0.106 0.000 0.999 274 G CA -0.000 45.129 45.100 0.049 0.000 0.659 274 G HN 0.485 nan 8.290 nan 0.000 0.503 275 F N 1.983 121.921 119.950 -0.021 0.000 2.425 275 F HA 0.764 5.292 4.527 0.003 0.000 0.331 275 F C -0.063 175.766 175.800 0.049 0.000 1.085 275 F CA -1.013 56.989 58.000 0.003 0.000 1.028 275 F CB 1.109 40.100 39.000 -0.015 0.000 1.177 275 F HN 0.111 nan 8.300 nan 0.000 0.487 276 N N 3.209 121.460 118.700 -0.748 0.000 2.469 276 N HA 0.678 5.420 4.740 0.003 0.000 0.286 276 N C -1.815 173.166 175.510 -0.882 0.000 1.275 276 N CA -0.733 51.950 53.050 -0.613 0.000 0.790 276 N CB 2.127 40.398 38.487 -0.360 0.000 1.446 276 N HN 0.504 nan 8.380 nan 0.000 0.501 277 F N -1.467 118.142 119.950 -0.568 0.000 2.613 277 F HA 0.883 5.411 4.527 0.002 0.000 0.310 277 F C -1.240 174.455 175.800 -0.175 0.000 1.085 277 F CA -1.457 56.334 58.000 -0.349 0.000 0.945 277 F CB 0.916 39.825 39.000 -0.152 0.000 1.298 277 F HN 0.422 nan 8.300 nan 0.000 0.455 278 A N 1.946 124.718 122.820 -0.080 0.000 2.305 278 A HA 0.782 5.104 4.320 0.003 0.000 0.322 278 A C -1.204 176.345 177.584 -0.058 0.000 1.187 278 A CA -0.763 51.185 52.037 -0.148 0.000 0.825 278 A CB 1.000 19.953 19.000 -0.078 0.000 1.164 278 A HN 0.860 nan 8.150 nan 0.000 0.498 279 V N 3.205 123.022 119.914 -0.162 0.000 2.448 279 V HA 0.449 4.571 4.120 0.003 0.000 0.295 279 V C -0.590 175.448 176.094 -0.093 0.000 1.025 279 V CA -0.539 61.656 62.300 -0.175 0.000 0.859 279 V CB 1.393 32.979 31.823 -0.395 0.000 0.988 279 V HN 0.929 nan 8.190 nan 0.000 0.431 280 H N 4.105 123.096 119.070 -0.131 0.000 2.906 280 H HA 0.594 5.152 4.556 0.004 0.000 0.324 280 H C -1.008 174.277 175.328 -0.072 0.000 0.973 280 H CA -0.875 55.121 56.048 -0.086 0.000 1.321 280 H CB 1.773 31.501 29.762 -0.057 0.000 1.535 280 H HN 0.945 nan 8.280 nan 0.000 0.518 281 D N 1.876 122.409 120.400 0.222 0.000 2.855 281 D HA 0.067 4.709 4.640 0.003 0.000 0.231 281 D C 0.741 177.142 176.300 0.167 0.000 1.225 281 D CA -0.387 53.686 54.000 0.121 0.000 1.074 281 D CB 0.547 41.389 40.800 0.072 0.000 1.235 281 D HN 0.225 nan 8.370 nan 0.000 0.635 282 Q N -0.715 119.141 119.800 0.092 0.000 2.472 282 Q HA 0.062 4.404 4.340 0.003 0.000 0.208 282 Q C 0.810 176.851 176.000 0.069 0.000 0.958 282 Q CA 0.630 56.480 55.803 0.078 0.000 0.932 282 Q CB 0.021 28.788 28.738 0.048 0.000 1.007 282 Q HN 0.360 nan 8.270 nan 0.000 0.508 283 K N 0.599 121.037 120.400 0.063 0.000 2.458 283 K HA 0.174 4.496 4.320 0.003 0.000 0.194 283 K C 0.677 177.275 176.600 -0.003 0.000 1.024 283 K CA 0.579 56.885 56.287 0.032 0.000 1.108 283 K CB 0.216 32.735 32.500 0.032 0.000 0.846 283 K HN 0.279 nan 8.250 nan 0.000 0.518 284 G N 1.663 110.469 108.800 0.009 0.000 2.685 284 G HA2 -0.241 3.721 3.960 0.003 0.000 0.387 284 G HA3 -0.241 3.721 3.960 0.003 0.000 0.387 284 G C -0.859 173.813 174.900 -0.380 0.000 1.324 284 G CA -0.818 44.185 45.100 -0.162 0.000 0.878 284 G HN 0.284 nan 8.290 nan 0.000 0.527 285 N N 0.848 119.138 118.700 -0.682 0.000 2.434 285 N HA 0.631 5.373 4.740 0.003 0.000 0.272 285 N C 0.408 175.744 175.510 -0.290 0.000 1.040 285 N CA -0.178 52.512 53.050 -0.601 0.000 0.956 285 N CB 0.425 38.531 38.487 -0.636 0.000 1.108 285 N HN 0.831 nan 8.380 nan 0.000 0.481 286 R N 1.767 122.133 120.500 -0.223 0.000 2.707 286 R HA 0.528 4.870 4.340 0.003 0.000 0.272 286 R C -1.603 174.554 176.300 -0.238 0.000 1.011 286 R CA -1.015 54.969 56.100 -0.193 0.000 0.893 286 R CB 0.870 31.077 30.300 -0.155 0.000 1.233 286 R HN 0.287 nan 8.270 nan 0.000 0.464 287 L N 1.568 122.649 121.223 -0.237 0.000 2.272 287 L HA 0.425 4.767 4.340 0.003 0.000 0.289 287 L C -0.561 176.086 176.870 -0.371 0.000 1.032 287 L CA 0.184 54.841 54.840 -0.304 0.000 0.810 287 L CB 1.259 43.187 42.059 -0.218 0.000 1.205 287 L HN 0.696 nan 8.230 nan 0.000 0.422 288 E N 2.101 121.915 120.200 -0.643 0.000 2.320 288 E HA 0.551 4.903 4.350 0.003 0.000 0.264 288 E C -1.033 175.271 176.600 -0.494 0.000 0.923 288 E CA -0.918 55.135 56.400 -0.577 0.000 0.796 288 E CB 1.941 31.239 29.700 -0.670 0.000 1.262 288 E HN 0.422 nan 8.360 nan 0.000 0.428 289 T N 3.081 117.542 114.554 -0.154 0.000 2.791 289 T HA 0.329 4.681 4.350 0.003 0.000 0.288 289 T C -2.113 172.703 174.700 0.194 0.000 0.999 289 T CA -1.283 60.822 62.100 0.008 0.000 0.952 289 T CB 1.094 69.948 68.868 -0.023 0.000 0.938 289 T HN 0.334 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 63.272 63.100 0.287 0.000 0.800 290 P CB 0.000 31.879 31.700 0.298 0.000 0.726