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 2gaw_1_D DATA FIRST_RESID 152 DATA SEQUENCE TIGMIALDAQ 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 T HA 0.000 nan 4.350 nan 0.000 0.228 152 T C 0.000 174.738 174.700 0.063 0.000 1.109 152 T CA 0.000 62.127 62.100 0.044 0.000 1.349 152 T CB 0.000 68.894 68.868 0.043 0.000 0.612 153 I N 1.616 122.222 120.570 0.060 0.000 2.498 153 I HA 0.753 4.922 4.170 -0.001 0.000 0.290 153 I C -0.083 176.079 176.117 0.074 0.000 1.032 153 I CA -0.388 60.956 61.300 0.074 0.000 1.073 153 I CB 1.236 39.270 38.000 0.056 0.000 1.251 153 I HN 0.823 nan 8.210 nan 0.000 0.426 154 G N 7.332 116.190 108.800 0.096 0.000 2.452 154 G HA2 0.664 4.623 3.960 -0.001 0.000 0.324 154 G HA3 0.664 4.623 3.960 -0.001 0.000 0.324 154 G C -1.397 173.560 174.900 0.094 0.000 1.214 154 G CA -0.640 44.515 45.100 0.091 0.000 0.947 154 G HN 0.601 nan 8.290 nan 0.000 0.478 155 M N 2.635 122.280 119.600 0.074 0.000 2.324 155 M HA 0.610 5.090 4.480 -0.001 0.000 0.288 155 M C -1.395 174.937 176.300 0.053 0.000 1.097 155 M CA -0.911 54.428 55.300 0.066 0.000 0.928 155 M CB 2.076 34.706 32.600 0.049 0.000 1.648 155 M HN 0.590 nan 8.290 nan 0.000 0.460 156 I N 1.460 122.062 120.570 0.053 0.000 2.785 156 I HA 1.057 5.226 4.170 -0.001 0.000 0.302 156 I C -1.161 174.972 176.117 0.026 0.000 1.069 156 I CA -0.763 60.559 61.300 0.037 0.000 1.045 156 I CB 2.171 40.198 38.000 0.046 0.000 1.236 156 I HN 0.756 nan 8.210 nan 0.000 0.429 157 A N 4.234 127.061 122.820 0.012 0.000 2.594 157 A HA 0.797 5.117 4.320 -0.001 0.000 0.295 157 A C -2.002 175.582 177.584 -0.001 0.000 1.071 157 A CA -0.558 51.481 52.037 0.004 0.000 0.685 157 A CB 1.969 20.965 19.000 -0.007 0.000 1.285 157 A HN 0.772 nan 8.150 nan 0.000 0.405 158 L N 2.006 123.229 121.223 -0.000 0.000 2.325 158 L HA 0.651 4.991 4.340 -0.001 0.000 0.281 158 L C -0.512 176.353 176.870 -0.008 0.000 1.004 158 L CA -0.279 54.561 54.840 -0.000 0.000 0.823 158 L CB 1.295 43.361 42.059 0.013 0.000 1.236 158 L HN 0.857 nan 8.230 nan 0.000 0.415 159 D N 3.510 123.903 120.400 -0.012 0.000 2.466 159 D HA 0.402 5.041 4.640 -0.001 0.000 0.262 159 D C 0.979 177.272 176.300 -0.012 0.000 1.177 159 D CA -0.002 53.988 54.000 -0.016 0.000 1.035 159 D CB 0.819 41.608 40.800 -0.018 0.000 1.105 159 D HN 0.524 nan 8.370 nan 0.000 0.551 160 A N -0.714 122.098 122.820 -0.014 0.000 2.019 160 A HA -0.205 4.115 4.320 -0.001 0.000 0.219 160 A C 1.962 179.543 177.584 -0.006 0.000 1.164 160 A CA 1.333 53.364 52.037 -0.009 0.000 0.644 160 A CB -0.871 18.122 19.000 -0.011 0.000 0.805 160 A HN 0.625 nan 8.150 nan 0.000 0.449 161 Q N -1.579 118.216 119.800 -0.008 0.000 2.369 161 Q HA 0.167 4.506 4.340 -0.001 0.000 0.206 161 Q C 1.038 177.035 176.000 -0.006 0.000 0.963 161 Q CA 0.511 56.310 55.803 -0.007 0.000 0.894 161 Q CB -0.076 28.657 28.738 -0.009 0.000 0.965 161 Q HN 0.910 nan 8.270 nan 0.000 0.475 162 G N 1.332 110.128 108.800 -0.005 0.000 2.203 162 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.231 162 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.231 162 G C -0.616 174.279 174.900 -0.007 0.000 1.058 162 G CA -0.266 44.833 45.100 -0.003 0.000 0.781 162 G HN 0.163 nan 8.290 nan 0.000 0.496 163 N N -0.498 118.195 118.700 -0.011 0.000 2.314 163 N HA 0.751 5.491 4.740 -0.001 0.000 0.304 163 N C 0.116 175.614 175.510 -0.018 0.000 1.073 163 N CA -0.475 52.565 53.050 -0.017 0.000 0.822 163 N CB 1.700 40.176 38.487 -0.018 0.000 1.280 163 N HN 0.247 nan 8.380 nan 0.000 0.489 164 L N 0.566 121.773 121.223 -0.027 0.000 2.344 164 L HA 0.668 5.007 4.340 -0.001 0.000 0.272 164 L C 0.196 177.043 176.870 -0.038 0.000 1.035 164 L CA -0.273 54.549 54.840 -0.029 0.000 0.807 164 L CB 1.420 43.456 42.059 -0.038 0.000 1.237 164 L HN 0.407 nan 8.230 nan 0.000 0.442 165 S N -0.454 115.227 115.700 -0.031 0.000 2.587 165 S HA 0.829 5.298 4.470 -0.001 0.000 0.269 165 S C -0.775 173.814 174.600 -0.018 0.000 1.154 165 S CA -0.521 57.660 58.200 -0.032 0.000 0.824 165 S CB 2.129 65.315 63.200 -0.023 0.000 1.118 165 S HN 0.894 nan 8.310 nan 0.000 0.462 166 G N -0.168 108.624 108.800 -0.013 0.000 2.660 166 G HA2 0.835 4.794 3.960 -0.001 0.000 0.290 166 G HA3 0.835 4.794 3.960 -0.001 0.000 0.290 166 G C -1.793 173.115 174.900 0.014 0.000 1.432 166 G CA -0.086 45.018 45.100 0.007 0.000 0.807 166 G HN 1.069 nan 8.290 nan 0.000 0.485 167 A N -1.211 121.626 122.820 0.028 0.000 2.549 167 A HA 0.785 5.105 4.320 -0.001 0.000 0.297 167 A C -1.212 176.398 177.584 0.042 0.000 1.061 167 A CA -0.505 51.550 52.037 0.030 0.000 0.690 167 A CB 1.632 20.646 19.000 0.024 0.000 1.287 167 A HN 1.859 nan 8.150 nan 0.000 0.402 168 C N 1.211 120.536 119.300 0.042 0.000 2.608 168 C HA 0.914 5.374 4.460 -0.001 0.000 0.325 168 C C -0.691 174.323 174.990 0.040 0.000 1.147 168 C CA 0.200 59.247 59.018 0.049 0.000 1.359 168 C CB 0.830 28.605 27.740 0.057 0.000 1.912 168 C HN 1.097 nan 8.230 nan 0.000 0.466 169 T N 3.001 117.578 114.554 0.038 0.000 2.956 169 T HA 0.730 5.080 4.350 -0.001 0.000 0.312 169 T C -0.750 173.967 174.700 0.029 0.000 1.151 169 T CA -0.508 61.611 62.100 0.030 0.000 1.024 169 T CB 1.836 70.720 68.868 0.027 0.000 1.140 169 T HN 0.835 nan 8.240 nan 0.000 0.473 170 T N -0.187 114.380 114.554 0.022 0.000 2.802 170 T HA 0.537 4.886 4.350 -0.001 0.000 0.311 170 T C 0.320 175.026 174.700 0.010 0.000 1.405 170 T CA -0.062 62.048 62.100 0.017 0.000 1.016 170 T CB 1.370 70.248 68.868 0.018 0.000 1.352 170 T HN 0.669 nan 8.240 nan 0.000 0.498 171 S N 0.787 116.488 115.700 0.001 0.000 2.540 171 S HA 0.565 5.034 4.470 -0.001 0.000 0.218 171 S C 1.301 175.891 174.600 -0.016 0.000 0.977 171 S CA 0.542 58.738 58.200 -0.007 0.000 0.918 171 S CB -0.341 62.850 63.200 -0.016 0.000 0.806 171 S HN 1.872 nan 8.310 nan 0.000 0.496 172 G N 2.147 110.939 108.800 -0.013 0.000 2.693 172 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.226 172 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.226 172 G C -0.252 174.623 174.900 -0.041 0.000 1.354 172 G CA -0.243 44.847 45.100 -0.016 0.000 0.873 172 G HN 0.636 nan 8.290 nan 0.000 0.562 173 M N 1.130 120.707 119.600 -0.038 0.000 2.252 173 M HA 0.482 4.962 4.480 -0.001 0.000 0.348 173 M C 1.094 177.319 176.300 -0.124 0.000 1.334 173 M CA 0.260 55.524 55.300 -0.061 0.000 1.071 173 M CB 0.100 32.676 32.600 -0.039 0.000 1.763 173 M HN 1.635 nan 8.290 nan 0.000 0.452 174 A N 5.361 128.049 122.820 -0.220 0.000 2.488 174 A HA 0.230 4.550 4.320 -0.001 0.000 0.249 174 A C -0.410 176.912 177.584 -0.437 0.000 1.083 174 A CA -0.204 51.520 52.037 -0.522 0.000 0.768 174 A CB -0.387 18.178 19.000 -0.726 0.000 1.017 174 A HN 0.998 nan 8.150 nan 0.000 0.496 175 Y N -0.552 119.756 120.300 0.012 0.000 3.929 175 Y HA -0.271 4.279 4.550 -0.000 0.000 0.225 175 Y C 1.003 176.911 175.900 0.013 0.000 1.200 175 Y CA 0.770 58.877 58.100 0.011 0.000 1.791 175 Y CB -2.632 35.832 38.460 0.005 0.000 1.561 175 Y HN 0.896 nan 8.280 nan 0.000 0.657 176 K N -0.546 119.895 120.400 0.069 0.000 2.234 176 K HA 0.380 4.700 4.320 -0.001 0.000 0.251 176 K C 0.539 177.187 176.600 0.080 0.000 1.011 176 K CA -0.569 55.750 56.287 0.053 0.000 0.889 176 K CB 0.727 33.239 32.500 0.020 0.000 1.011 176 K HN 0.286 nan 8.250 nan 0.000 0.505 177 M N 1.521 121.159 119.600 0.064 0.000 2.240 177 M HA -0.003 4.476 4.480 -0.001 0.000 0.333 177 M C 0.253 176.620 176.300 0.111 0.000 1.110 177 M CA -0.218 55.129 55.300 0.078 0.000 1.173 177 M CB 0.326 32.955 32.600 0.048 0.000 1.458 177 M HN 0.612 nan 8.290 nan 0.000 0.458 178 H N 0.893 119.976 119.070 0.021 0.000 2.964 178 H HA 0.217 4.773 4.556 -0.000 0.000 0.328 178 H C 0.982 176.317 175.328 0.013 0.000 1.030 178 H CA 1.269 57.328 56.048 0.018 0.000 1.445 178 H CB 0.271 30.043 29.762 0.018 0.000 1.449 178 H HN 0.760 nan 8.280 nan 0.000 0.581 179 G N 4.332 112.968 108.800 -0.272 0.000 2.176 179 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.253 179 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.253 179 G C 0.684 175.521 174.900 -0.105 0.000 0.979 179 G CA 0.154 45.082 45.100 -0.288 0.000 0.641 179 G HN 0.817 nan 8.290 nan 0.000 0.530 180 R N 0.593 121.068 120.500 -0.041 0.000 2.570 180 R HA 0.443 4.782 4.340 -0.001 0.000 0.277 180 R C 0.228 176.520 176.300 -0.013 0.000 1.039 180 R CA 0.852 56.941 56.100 -0.018 0.000 1.065 180 R CB 0.851 31.153 30.300 0.003 0.000 0.964 180 R HN 1.030 nan 8.270 nan 0.000 0.428 181 V N 1.533 121.440 119.914 -0.011 0.000 2.962 181 V HA 0.879 4.998 4.120 -0.001 0.000 0.313 181 V C -0.093 176.002 176.094 0.002 0.000 1.099 181 V CA -0.240 62.057 62.300 -0.004 0.000 0.971 181 V CB 1.974 33.794 31.823 -0.005 0.000 1.028 181 V HN 0.837 nan 8.190 nan 0.000 0.430 182 G N 1.905 110.709 108.800 0.008 0.000 2.857 182 G HA2 0.402 4.362 3.960 -0.001 0.000 0.217 182 G HA3 0.402 4.362 3.960 -0.001 0.000 0.217 182 G C 0.320 175.232 174.900 0.020 0.000 1.357 182 G CA 0.375 45.483 45.100 0.014 0.000 1.033 182 G HN 0.952 nan 8.290 nan 0.000 0.571 183 D N -0.560 119.857 120.400 0.027 0.000 2.234 183 D HA -0.069 4.570 4.640 -0.001 0.000 0.205 183 D C 2.098 178.425 176.300 0.044 0.000 0.962 183 D CA 1.186 55.209 54.000 0.038 0.000 0.855 183 D CB -0.381 40.447 40.800 0.047 0.000 0.951 183 D HN 0.186 nan 8.370 nan 0.000 0.500 184 S N 1.590 117.313 115.700 0.038 0.000 2.387 184 S HA -0.082 4.388 4.470 -0.001 0.000 0.230 184 S C -0.616 174.009 174.600 0.042 0.000 1.035 184 S CA 1.457 59.683 58.200 0.042 0.000 1.014 184 S CB -1.037 62.184 63.200 0.035 0.000 0.836 184 S HN 0.470 nan 8.310 nan 0.000 0.466 185 P HA 0.214 nan 4.420 nan 0.000 0.249 185 P C -0.056 177.265 177.300 0.036 0.000 1.229 185 P CA 0.461 63.580 63.100 0.032 0.000 0.788 185 P CB -0.088 31.625 31.700 0.022 0.000 1.072 186 I N 0.649 121.245 120.570 0.042 0.000 2.336 186 I HA 0.129 4.299 4.170 -0.001 0.000 0.292 186 I C 1.851 178.008 176.117 0.066 0.000 0.991 186 I CA -1.009 60.315 61.300 0.041 0.000 1.227 186 I CB 1.590 39.607 38.000 0.028 0.000 1.366 186 I HN -0.273 nan 8.210 nan 0.000 0.466 187 I N 4.721 125.336 120.570 0.074 0.000 2.142 187 I HA -0.143 4.027 4.170 -0.001 0.000 0.240 187 I C 2.461 178.661 176.117 0.139 0.000 1.078 187 I CA 1.698 63.081 61.300 0.139 0.000 1.343 187 I CB -1.241 36.849 38.000 0.150 0.000 1.046 187 I HN 0.776 nan 8.210 nan 0.000 0.405 188 G N -0.262 108.535 108.800 -0.005 0.000 2.535 188 G HA2 0.016 3.975 3.960 -0.001 0.000 0.218 188 G HA3 0.016 3.975 3.960 -0.001 0.000 0.218 188 G C 1.595 176.502 174.900 0.012 0.000 1.122 188 G CA 0.958 45.994 45.100 -0.107 0.000 0.769 188 G HN 0.519 nan 8.290 nan 0.000 0.549 189 A N 0.283 123.137 122.820 0.057 0.000 1.997 189 A HA 0.508 4.827 4.320 -0.001 0.000 0.214 189 A C 2.536 180.199 177.584 0.131 0.000 1.458 189 A CA 1.335 53.423 52.037 0.084 0.000 0.692 189 A CB -0.734 18.301 19.000 0.059 0.000 1.145 189 A HN 0.331 nan 8.150 nan 0.000 0.515 190 G N -1.151 107.717 108.800 0.112 0.000 2.430 190 G HA2 0.332 4.292 3.960 -0.001 0.000 0.216 190 G HA3 0.332 4.292 3.960 -0.001 0.000 0.216 190 G C 0.242 175.225 174.900 0.139 0.000 1.146 190 G CA 1.282 46.451 45.100 0.115 0.000 0.793 190 G HN 0.611 nan 8.290 nan 0.000 0.537 191 L N -1.208 120.106 121.223 0.152 0.000 2.493 191 L HA 0.775 5.115 4.340 -0.001 0.000 0.265 191 L C -2.197 174.822 176.870 0.248 0.000 0.954 191 L CA -1.059 53.877 54.840 0.160 0.000 0.844 191 L CB 2.280 44.403 42.059 0.106 0.000 1.302 191 L HN -0.018 nan 8.230 nan 0.000 0.405 192 F N 4.821 124.801 119.950 0.050 0.000 2.591 192 F HA 0.833 5.360 4.527 -0.001 0.000 0.309 192 F C -1.524 174.295 175.800 0.032 0.000 1.098 192 F CA -0.649 57.383 58.000 0.053 0.000 0.937 192 F CB 2.182 41.231 39.000 0.082 0.000 1.250 192 F HN 0.214 nan 8.300 nan 0.000 0.447 193 V N 4.758 124.230 119.914 -0.736 0.000 2.577 193 V HA 0.398 4.518 4.120 -0.001 0.000 0.303 193 V C -1.476 174.222 176.094 -0.659 0.000 1.042 193 V CA -0.702 61.311 62.300 -0.479 0.000 0.872 193 V CB 1.762 33.432 31.823 -0.254 0.000 0.998 193 V HN 0.686 nan 8.190 nan 0.000 0.423 194 D N 3.212 123.384 120.400 -0.380 0.000 2.629 194 D HA 0.279 4.919 4.640 -0.001 0.000 0.250 194 D C 0.501 176.728 176.300 -0.121 0.000 1.126 194 D CA -0.441 53.416 54.000 -0.239 0.000 0.852 194 D CB 2.137 42.879 40.800 -0.097 0.000 1.335 194 D HN 0.412 nan 8.370 nan 0.000 0.518 195 N N 2.011 120.656 118.700 -0.093 0.000 2.396 195 N HA -0.107 4.632 4.740 -0.001 0.000 0.180 195 N C 1.026 176.516 175.510 -0.033 0.000 1.028 195 N CA 0.860 53.877 53.050 -0.056 0.000 0.893 195 N CB 0.366 38.825 38.487 -0.047 0.000 0.967 195 N HN 0.413 nan 8.380 nan 0.000 0.440 196 E N -0.627 119.556 120.200 -0.027 0.000 2.299 196 E HA 0.063 4.412 4.350 -0.001 0.000 0.193 196 E C 1.309 177.903 176.600 -0.012 0.000 0.998 196 E CA 0.443 56.834 56.400 -0.014 0.000 0.851 196 E CB 0.526 30.222 29.700 -0.006 0.000 0.795 196 E HN 0.493 nan 8.360 nan 0.000 0.492 197 I N -1.272 119.288 120.570 -0.016 0.000 3.818 197 I HA 0.281 4.450 4.170 -0.001 0.000 0.242 197 I C 1.188 177.298 176.117 -0.011 0.000 1.111 197 I CA 0.455 61.749 61.300 -0.010 0.000 1.576 197 I CB 0.608 38.607 38.000 -0.002 0.000 1.572 197 I HN 0.028 nan 8.210 nan 0.000 0.450 198 G N -0.004 108.785 108.800 -0.019 0.000 2.340 198 G HA2 0.682 4.641 3.960 -0.001 0.000 0.299 198 G HA3 0.682 4.641 3.960 -0.001 0.000 0.299 198 G C -2.158 172.727 174.900 -0.025 0.000 1.291 198 G CA 0.104 45.197 45.100 -0.012 0.000 0.841 198 G HN 0.460 nan 8.290 nan 0.000 0.500 199 A N -1.437 121.381 122.820 -0.004 0.000 2.515 199 A HA 1.118 5.438 4.320 -0.001 0.000 0.296 199 A C -0.326 177.282 177.584 0.040 0.000 1.094 199 A CA 0.204 52.240 52.037 -0.002 0.000 0.718 199 A CB 1.620 20.612 19.000 -0.013 0.000 1.307 199 A HN 2.560 nan 8.150 nan 0.000 0.408 200 A N 0.240 123.101 122.820 0.069 0.000 2.574 200 A HA 0.873 5.193 4.320 -0.001 0.000 0.297 200 A C -0.522 177.142 177.584 0.132 0.000 1.062 200 A CA -0.102 51.989 52.037 0.091 0.000 0.686 200 A CB 1.262 20.293 19.000 0.051 0.000 1.285 200 A HN 1.518 nan 8.150 nan 0.000 0.403 201 T N 0.171 114.821 114.554 0.159 0.000 2.907 201 T HA 0.821 5.171 4.350 -0.001 0.000 0.292 201 T C -0.001 174.828 174.700 0.214 0.000 1.043 201 T CA -0.030 62.170 62.100 0.167 0.000 1.003 201 T CB 1.798 70.741 68.868 0.125 0.000 1.084 201 T HN 1.720 nan 8.240 nan 0.000 0.483 202 A N 1.140 124.067 122.820 0.177 0.000 2.294 202 A HA 0.891 5.210 4.320 -0.001 0.000 0.330 202 A C 0.141 177.641 177.584 -0.141 0.000 1.133 202 A CA -0.712 51.347 52.037 0.037 0.000 0.836 202 A CB 1.442 20.506 19.000 0.106 0.000 1.190 202 A HN 0.882 nan 8.150 nan 0.000 0.492 203 T N -1.012 113.309 114.554 -0.388 0.000 2.896 203 T HA 0.739 5.089 4.350 -0.001 0.000 0.297 203 T C 0.049 174.499 174.700 -0.417 0.000 1.108 203 T CA 0.881 62.750 62.100 -0.385 0.000 1.004 203 T CB 1.276 69.712 68.868 -0.721 0.000 1.159 203 T HN 2.607 nan 8.240 nan 0.000 0.499 204 G N 1.730 110.363 108.800 -0.278 0.000 2.306 204 G HA2 0.004 3.963 3.960 -0.001 0.000 0.262 204 G HA3 0.004 3.963 3.960 -0.001 0.000 0.262 204 G C -1.176 173.659 174.900 -0.109 0.000 1.263 204 G CA -0.800 44.126 45.100 -0.291 0.000 1.088 204 G HN 1.022 nan 8.290 nan 0.000 0.489 205 H N 1.086 120.100 119.070 -0.093 0.000 2.878 205 H HA 0.390 4.946 4.556 -0.001 0.000 0.290 205 H C 1.746 177.047 175.328 -0.045 0.000 1.065 205 H CA -0.041 55.974 56.048 -0.055 0.000 1.477 205 H CB 1.411 31.148 29.762 -0.041 0.000 1.484 205 H HN 0.878 nan 8.280 nan 0.000 0.504 206 G N 3.403 112.252 108.800 0.083 0.000 2.505 206 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.220 206 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.220 206 G C 1.419 176.344 174.900 0.042 0.000 1.145 206 G CA 0.874 46.000 45.100 0.042 0.000 0.761 206 G HN 0.536 nan 8.290 nan 0.000 0.571 207 E N 0.590 120.817 120.200 0.044 0.000 2.085 207 E HA -0.078 4.272 4.350 -0.001 0.000 0.194 207 E C 2.588 179.214 176.600 0.043 0.000 0.994 207 E CA 1.221 57.641 56.400 0.033 0.000 0.801 207 E CB -0.114 29.597 29.700 0.018 0.000 0.743 207 E HN 0.380 nan 8.360 nan 0.000 0.453 208 E N -0.102 120.137 120.200 0.064 0.000 2.152 208 E HA -0.060 4.290 4.350 -0.001 0.000 0.192 208 E C 2.205 178.836 176.600 0.052 0.000 0.983 208 E CA 0.529 56.963 56.400 0.058 0.000 0.818 208 E CB -0.233 29.509 29.700 0.070 0.000 0.758 208 E HN 0.156 nan 8.360 nan 0.000 0.467 209 V N 1.516 121.458 119.914 0.047 0.000 2.453 209 V HA -0.177 3.943 4.120 -0.001 0.000 0.247 209 V C 2.373 178.514 176.094 0.078 0.000 1.048 209 V CA 1.058 63.404 62.300 0.077 0.000 1.049 209 V CB -0.413 31.444 31.823 0.057 0.000 0.672 209 V HN 0.170 nan 8.190 nan 0.000 0.457 210 I N 0.294 120.894 120.570 0.050 0.000 2.127 210 I HA -0.301 3.869 4.170 -0.001 0.000 0.241 210 I C 2.774 178.907 176.117 0.027 0.000 1.075 210 I CA 2.164 63.484 61.300 0.034 0.000 1.334 210 I CB -0.530 37.483 38.000 0.022 0.000 1.040 210 I HN 0.273 nan 8.210 nan 0.000 0.405 211 R N 1.076 121.593 120.500 0.029 0.000 2.117 211 R HA -0.204 4.136 4.340 -0.001 0.000 0.243 211 R C 1.962 178.277 176.300 0.026 0.000 1.143 211 R CA 2.279 58.393 56.100 0.024 0.000 0.968 211 R CB -0.405 29.911 30.300 0.027 0.000 0.863 211 R HN 0.510 nan 8.270 nan 0.000 0.444 212 T N -2.709 111.873 114.554 0.047 0.000 3.060 212 T HA 0.174 4.523 4.350 -0.001 0.000 0.249 212 T C 0.741 175.462 174.700 0.035 0.000 1.079 212 T CA 0.241 62.370 62.100 0.049 0.000 1.013 212 T CB 0.346 69.267 68.868 0.087 0.000 0.975 212 T HN 0.052 nan 8.240 nan 0.000 0.518 213 V N 1.342 121.276 119.914 0.032 0.000 5.479 213 V HA -0.258 3.862 4.120 -0.001 0.000 0.289 213 V C 1.959 178.055 176.094 0.003 0.000 0.595 213 V CA 0.505 62.809 62.300 0.006 0.000 0.649 213 V CB -2.715 29.083 31.823 -0.042 0.000 0.390 213 V HN 0.700 nan 8.190 nan 0.000 0.974 214 G N -0.009 108.830 108.800 0.065 0.000 2.446 214 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.217 214 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.217 214 G C 1.256 175.906 174.900 -0.418 0.000 1.168 214 G CA 1.487 46.565 45.100 -0.037 0.000 0.771 214 G HN 0.583 nan 8.290 nan 0.000 0.551 215 T N -0.624 113.839 114.554 -0.152 0.000 2.915 215 T HA -0.061 4.289 4.350 -0.001 0.000 0.269 215 T C 2.031 176.691 174.700 -0.067 0.000 1.071 215 T CA 1.431 63.453 62.100 -0.130 0.000 1.132 215 T CB -0.200 68.747 68.868 0.132 0.000 0.878 215 T HN 0.509 nan 8.240 nan 0.000 0.479 216 H N 0.248 119.194 119.070 -0.207 0.000 2.395 216 H HA 0.093 4.649 4.556 -0.001 0.000 0.299 216 H C 1.943 177.109 175.328 -0.271 0.000 1.070 216 H CA 1.029 56.840 56.048 -0.395 0.000 1.356 216 H CB -0.302 29.133 29.762 -0.545 0.000 1.401 216 H HN 0.196 nan 8.280 nan 0.000 0.524 217 L N -0.158 120.941 121.223 -0.207 0.000 2.046 217 L HA -0.119 4.221 4.340 -0.001 0.000 0.208 217 L C 2.165 178.871 176.870 -0.273 0.000 1.077 217 L CA 1.333 56.035 54.840 -0.229 0.000 0.747 217 L CB -0.777 41.167 42.059 -0.191 0.000 0.896 217 L HN 0.206 nan 8.230 nan 0.000 0.432 218 V N -1.058 118.643 119.914 -0.354 0.000 2.255 218 V HA -0.302 3.818 4.120 -0.001 0.000 0.247 218 V C 2.504 178.491 176.094 -0.179 0.000 1.051 218 V CA 1.834 63.949 62.300 -0.309 0.000 1.018 218 V CB -0.683 30.893 31.823 -0.413 0.000 0.641 218 V HN 0.357 nan 8.190 nan 0.000 0.445 219 V N -0.099 119.736 119.914 -0.131 0.000 2.407 219 V HA -0.227 3.893 4.120 -0.001 0.000 0.248 219 V C 2.536 178.562 176.094 -0.113 0.000 1.055 219 V CA 2.109 64.380 62.300 -0.049 0.000 1.049 219 V CB -0.615 31.302 31.823 0.157 0.000 0.662 219 V HN 0.589 nan 8.190 nan 0.000 0.455 220 E N 0.427 120.489 120.200 -0.229 0.000 2.150 220 E HA -0.143 4.207 4.350 -0.001 0.000 0.193 220 E C 1.994 178.519 176.600 -0.126 0.000 0.985 220 E CA 1.205 57.488 56.400 -0.196 0.000 0.814 220 E CB -0.332 29.212 29.700 -0.260 0.000 0.752 220 E HN 0.574 nan 8.360 nan 0.000 0.466 221 L N -0.400 120.746 121.223 -0.128 0.000 2.093 221 L HA -0.113 4.226 4.340 -0.001 0.000 0.208 221 L C 2.555 179.379 176.870 -0.076 0.000 1.085 221 L CA 1.039 55.819 54.840 -0.099 0.000 0.755 221 L CB -0.378 41.615 42.059 -0.111 0.000 0.904 221 L HN 0.244 nan 8.230 nan 0.000 0.435 222 M N -0.474 119.082 119.600 -0.073 0.000 2.117 222 M HA -0.202 4.278 4.480 -0.001 0.000 0.262 222 M C 2.026 178.302 176.300 -0.040 0.000 1.065 222 M CA 1.579 56.850 55.300 -0.048 0.000 1.114 222 M CB -0.603 31.976 32.600 -0.036 0.000 1.361 222 M HN 0.254 nan 8.290 nan 0.000 0.408 223 N N 0.583 119.257 118.700 -0.044 0.000 2.205 223 N HA -0.161 4.578 4.740 -0.001 0.000 0.186 223 N C 0.908 176.398 175.510 -0.033 0.000 1.015 223 N CA 1.159 54.189 53.050 -0.034 0.000 0.862 223 N CB 0.057 38.522 38.487 -0.038 0.000 0.986 223 N HN 0.240 nan 8.380 nan 0.000 0.429 224 Q N -0.520 119.254 119.800 -0.043 0.000 2.296 224 Q HA 0.286 4.626 4.340 -0.001 0.000 0.273 224 Q C 0.727 176.706 176.000 -0.035 0.000 0.900 224 Q CA 0.299 56.079 55.803 -0.038 0.000 0.993 224 Q CB -0.185 28.526 28.738 -0.044 0.000 1.132 224 Q HN 0.459 nan 8.270 nan 0.000 0.439 225 G N 1.087 109.868 108.800 -0.031 0.000 2.179 225 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.260 225 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.260 225 G C 0.206 175.087 174.900 -0.031 0.000 0.977 225 G CA -0.084 45.000 45.100 -0.027 0.000 0.641 225 G HN 0.299 nan 8.290 nan 0.000 0.533 226 R N 1.456 121.932 120.500 -0.039 0.000 2.490 226 R HA 0.579 4.919 4.340 -0.001 0.000 0.278 226 R C 1.285 177.563 176.300 -0.037 0.000 1.069 226 R CA 0.460 56.534 56.100 -0.043 0.000 1.080 226 R CB 0.520 30.786 30.300 -0.057 0.000 1.030 226 R HN 0.410 nan 8.270 nan 0.000 0.491 227 T N -0.107 114.426 114.554 -0.035 0.000 2.802 227 T HA 0.121 4.471 4.350 -0.001 0.000 0.305 227 T C -1.630 173.053 174.700 -0.028 0.000 1.053 227 T CA -1.408 60.675 62.100 -0.029 0.000 1.058 227 T CB 0.638 69.486 68.868 -0.034 0.000 0.988 227 T HN 0.289 nan 8.240 nan 0.000 0.539 228 P HA -0.217 nan 4.420 nan 0.000 0.217 228 P C 1.796 179.093 177.300 -0.005 0.000 1.158 228 P CA 1.331 64.431 63.100 -0.000 0.000 0.887 228 P CB 0.028 31.749 31.700 0.035 0.000 0.792 229 Q N -0.107 119.684 119.800 -0.015 0.000 2.050 229 Q HA -0.211 4.129 4.340 -0.001 0.000 0.202 229 Q C 2.235 178.212 176.000 -0.038 0.000 0.980 229 Q CA 1.896 57.696 55.803 -0.004 0.000 0.840 229 Q CB -0.960 27.771 28.738 -0.012 0.000 0.898 229 Q HN 0.321 nan 8.270 nan 0.000 0.424 230 Q N -0.824 118.942 119.800 -0.057 0.000 2.124 230 Q HA -0.080 4.259 4.340 -0.001 0.000 0.202 230 Q C 2.018 177.958 176.000 -0.099 0.000 0.977 230 Q CA 1.268 57.019 55.803 -0.087 0.000 0.850 230 Q CB -0.244 28.453 28.738 -0.069 0.000 0.901 230 Q HN 0.488 nan 8.270 nan 0.000 0.429 231 A N 0.347 123.120 122.820 -0.077 0.000 1.902 231 A HA -0.190 4.130 4.320 -0.001 0.000 0.217 231 A C 2.316 179.840 177.584 -0.100 0.000 1.181 231 A CA 1.285 53.266 52.037 -0.092 0.000 0.623 231 A CB -0.940 18.009 19.000 -0.084 0.000 0.818 231 A HN 0.488 nan 8.150 nan 0.000 0.443 232 C N -0.809 118.464 119.300 -0.046 0.000 2.429 232 C HA -0.060 4.400 4.460 -0.001 0.000 0.277 232 C C 2.707 177.719 174.990 0.038 0.000 1.262 232 C CA 1.371 60.426 59.018 0.061 0.000 1.733 232 C CB -0.978 26.854 27.740 0.153 0.000 2.010 232 C HN 0.738 nan 8.230 nan 0.000 0.483 233 K N 1.008 121.294 120.400 -0.190 0.000 2.001 233 K HA -0.200 4.120 4.320 -0.001 0.000 0.208 233 K C 2.110 178.521 176.600 -0.316 0.000 1.048 233 K CA 1.679 57.600 56.287 -0.610 0.000 0.932 233 K CB -0.312 31.708 32.500 -0.801 0.000 0.715 233 K HN 0.515 nan 8.250 nan 0.000 0.437 234 E N -0.210 119.871 120.200 -0.197 0.000 2.118 234 E HA -0.216 4.134 4.350 -0.001 0.000 0.195 234 E C 1.759 178.313 176.600 -0.075 0.000 0.992 234 E CA 1.070 57.396 56.400 -0.123 0.000 0.804 234 E CB -0.114 29.522 29.700 -0.107 0.000 0.741 234 E HN 0.451 nan 8.360 nan 0.000 0.458 235 A N 0.368 123.145 122.820 -0.072 0.000 1.865 235 A HA -0.175 4.145 4.320 -0.001 0.000 0.217 235 A C 2.426 180.069 177.584 0.099 0.000 1.191 235 A CA 1.620 53.630 52.037 -0.046 0.000 0.623 235 A CB -0.862 18.015 19.000 -0.205 0.000 0.826 235 A HN 0.229 nan 8.150 nan 0.000 0.444 236 V N 0.206 120.236 119.914 0.193 0.000 2.343 236 V HA -0.275 3.844 4.120 -0.001 0.000 0.247 236 V C 2.418 178.582 176.094 0.117 0.000 1.051 236 V CA 2.345 64.778 62.300 0.222 0.000 1.036 236 V CB -0.839 31.174 31.823 0.318 0.000 0.654 236 V HN 0.647 nan 8.190 nan 0.000 0.451 237 E N -0.447 119.781 120.200 0.048 0.000 2.153 237 E HA -0.210 4.140 4.350 -0.001 0.000 0.194 237 E C 2.459 179.072 176.600 0.023 0.000 0.988 237 E CA 0.956 57.371 56.400 0.025 0.000 0.811 237 E CB -0.129 29.555 29.700 -0.026 0.000 0.746 237 E HN 0.554 nan 8.360 nan 0.000 0.466 238 R N 0.306 120.816 120.500 0.018 0.000 2.073 238 R HA -0.037 4.303 4.340 -0.001 0.000 0.229 238 R C 2.406 178.725 176.300 0.032 0.000 1.120 238 R CA 0.867 56.976 56.100 0.014 0.000 0.967 238 R CB -0.212 30.089 30.300 0.001 0.000 0.862 238 R HN 0.179 nan 8.270 nan 0.000 0.436 239 I N 0.443 121.047 120.570 0.057 0.000 2.208 239 I HA -0.271 3.898 4.170 -0.001 0.000 0.245 239 I C 2.232 178.376 176.117 0.046 0.000 1.097 239 I CA 1.164 62.502 61.300 0.064 0.000 1.363 239 I CB -0.261 37.803 38.000 0.106 0.000 1.051 239 I HN -0.025 nan 8.210 nan 0.000 0.413 240 V N 0.915 120.857 119.914 0.047 0.000 2.332 240 V HA -0.264 3.856 4.120 -0.001 0.000 0.248 240 V C 2.469 178.580 176.094 0.029 0.000 1.055 240 V CA 1.632 63.955 62.300 0.038 0.000 1.038 240 V CB -0.679 31.172 31.823 0.047 0.000 0.651 240 V HN 0.366 nan 8.190 nan 0.000 0.450 241 K N -0.146 120.270 120.400 0.025 0.000 2.148 241 K HA 0.042 4.362 4.320 -0.001 0.000 0.204 241 K C 1.928 178.538 176.600 0.017 0.000 1.050 241 K CA 1.250 57.548 56.287 0.018 0.000 0.942 241 K CB -0.485 32.023 32.500 0.012 0.000 0.724 241 K HN 0.439 nan 8.250 nan 0.000 0.446 242 I N 1.028 121.610 120.570 0.020 0.000 2.286 242 I HA -0.194 3.976 4.170 -0.001 0.000 0.245 242 I C 2.243 178.372 176.117 0.020 0.000 1.104 242 I CA 0.814 62.125 61.300 0.019 0.000 1.397 242 I CB -0.312 37.702 38.000 0.022 0.000 1.072 242 I HN -0.089 nan 8.210 nan 0.000 0.417 243 V N -1.128 118.800 119.914 0.024 0.000 2.809 243 V HA -0.190 3.929 4.120 -0.001 0.000 0.256 243 V C 1.846 177.952 176.094 0.020 0.000 1.080 243 V CA 2.063 64.377 62.300 0.024 0.000 1.102 243 V CB -0.916 30.924 31.823 0.028 0.000 0.705 243 V HN 0.510 nan 8.190 nan 0.000 0.475 244 N N 0.616 119.327 118.700 0.018 0.000 2.216 244 N HA -0.132 4.607 4.740 -0.001 0.000 0.183 244 N C 2.097 177.615 175.510 0.013 0.000 1.017 244 N CA 1.101 54.160 53.050 0.015 0.000 0.861 244 N CB -0.071 38.425 38.487 0.015 0.000 0.986 244 N HN 0.516 nan 8.380 nan 0.000 0.428 245 R N 0.490 120.997 120.500 0.012 0.000 2.120 245 R HA 0.002 4.342 4.340 -0.001 0.000 0.234 245 R C 1.739 178.045 176.300 0.010 0.000 1.123 245 R CA 0.950 57.056 56.100 0.010 0.000 0.975 245 R CB -0.074 30.232 30.300 0.009 0.000 0.866 245 R HN 0.248 nan 8.270 nan 0.000 0.446 246 R N -0.088 120.419 120.500 0.012 0.000 2.313 246 R HA 0.050 4.390 4.340 -0.001 0.000 0.199 246 R C 0.831 177.138 176.300 0.011 0.000 0.958 246 R CA 0.547 56.654 56.100 0.012 0.000 1.047 246 R CB 0.314 30.623 30.300 0.014 0.000 0.955 246 R HN 0.356 nan 8.270 nan 0.000 0.481 247 G N 2.087 110.894 108.800 0.011 0.000 2.225 247 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.267 247 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.267 247 G C -0.097 174.810 174.900 0.013 0.000 1.024 247 G CA 0.353 45.459 45.100 0.011 0.000 0.784 247 G HN 0.114 nan 8.290 nan 0.000 0.507 248 K N -0.348 120.061 120.400 0.016 0.000 2.109 248 K HA 0.423 4.742 4.320 -0.001 0.000 0.243 248 K C 0.166 176.778 176.600 0.020 0.000 1.006 248 K CA -1.191 55.107 56.287 0.019 0.000 0.917 248 K CB 0.631 33.146 32.500 0.024 0.000 1.081 248 K HN 0.201 nan 8.250 nan 0.000 0.468 249 N N 1.111 119.824 118.700 0.022 0.000 2.455 249 N HA 0.032 4.772 4.740 -0.001 0.000 0.280 249 N C 0.621 176.148 175.510 0.028 0.000 1.055 249 N CA -0.272 52.791 53.050 0.022 0.000 0.961 249 N CB 0.661 39.160 38.487 0.021 0.000 1.121 249 N HN 0.409 nan 8.380 nan 0.000 0.476 250 L N 3.746 124.983 121.223 0.023 0.000 2.127 250 L HA -0.023 4.317 4.340 -0.001 0.000 0.211 250 L C 1.826 178.709 176.870 0.020 0.000 1.089 250 L CA 1.718 56.570 54.840 0.021 0.000 0.757 250 L CB -0.537 41.532 42.059 0.016 0.000 0.899 250 L HN 0.646 nan 8.230 nan 0.000 0.434 251 K N -0.355 120.058 120.400 0.023 0.000 2.360 251 K HA -0.132 4.188 4.320 -0.001 0.000 0.201 251 K C 1.283 177.912 176.600 0.048 0.000 1.046 251 K CA 1.216 57.518 56.287 0.025 0.000 0.945 251 K CB -0.170 32.344 32.500 0.022 0.000 0.750 251 K HN 0.394 nan 8.250 nan 0.000 0.464 252 D N -0.338 120.100 120.400 0.062 0.000 2.350 252 D HA 0.026 4.666 4.640 -0.001 0.000 0.213 252 D C -0.043 176.382 176.300 0.208 0.000 1.031 252 D CA 0.315 54.377 54.000 0.102 0.000 0.861 252 D CB 0.391 41.227 40.800 0.059 0.000 0.926 252 D HN 0.085 nan 8.370 nan 0.000 0.520 253 I N 0.853 121.501 120.570 0.129 0.000 2.474 253 I HA 0.358 4.528 4.170 -0.001 0.000 0.294 253 I C -0.271 175.746 176.117 -0.168 0.000 1.005 253 I CA -0.766 60.583 61.300 0.082 0.000 1.113 253 I CB 1.855 39.886 38.000 0.051 0.000 1.289 253 I HN -0.239 nan 8.210 nan 0.000 0.436 254 Q N 4.859 124.344 119.800 -0.524 0.000 2.268 254 Q HA 0.704 5.044 4.340 -0.001 0.000 0.266 254 Q C -2.185 173.528 176.000 -0.478 0.000 1.006 254 Q CA -0.435 55.073 55.803 -0.491 0.000 0.824 254 Q CB 2.170 30.580 28.738 -0.548 0.000 1.306 254 Q HN 0.436 nan 8.270 nan 0.000 0.424 255 V N 2.491 122.180 119.914 -0.375 0.000 2.817 255 V HA 1.003 5.123 4.120 -0.001 0.000 0.303 255 V C -0.304 175.442 176.094 -0.581 0.000 1.151 255 V CA -0.060 61.971 62.300 -0.449 0.000 0.929 255 V CB 2.184 33.827 31.823 -0.299 0.000 1.030 255 V HN 0.832 nan 8.190 nan 0.000 0.427 256 G N 2.515 110.785 108.800 -0.884 0.000 2.692 256 G HA2 0.845 4.804 3.960 -0.001 0.000 0.291 256 G HA3 0.845 4.804 3.960 -0.001 0.000 0.291 256 G C -2.022 172.189 174.900 -1.148 0.000 1.423 256 G CA -0.486 44.090 45.100 -0.874 0.000 0.843 256 G HN 0.364 nan 8.290 nan 0.000 0.486 257 F N -0.386 119.453 119.950 -0.184 0.000 2.613 257 F HA 0.668 5.195 4.527 -0.000 0.000 0.310 257 F C 0.226 175.962 175.800 -0.107 0.000 1.085 257 F CA -1.045 56.884 58.000 -0.117 0.000 0.945 257 F CB 2.305 41.273 39.000 -0.053 0.000 1.298 257 F HN 0.567 nan 8.300 nan 0.000 0.455 258 I N 0.382 121.018 120.570 0.111 0.000 2.569 258 I HA 1.014 5.184 4.170 -0.001 0.000 0.296 258 I C -1.028 175.124 176.117 0.059 0.000 1.028 258 I CA -0.852 60.429 61.300 -0.031 0.000 1.082 258 I CB 1.927 39.882 38.000 -0.075 0.000 1.264 258 I HN 0.661 nan 8.210 nan 0.000 0.429 259 A N 5.295 128.144 122.820 0.049 0.000 2.539 259 A HA 0.911 5.230 4.320 -0.001 0.000 0.296 259 A C -1.755 175.889 177.584 0.100 0.000 1.073 259 A CA -0.593 51.484 52.037 0.067 0.000 0.700 259 A CB 2.104 21.127 19.000 0.040 0.000 1.296 259 A HN 0.747 nan 8.150 nan 0.000 0.405 260 L N 1.602 122.875 121.223 0.083 0.000 2.445 260 L HA 0.658 4.998 4.340 -0.001 0.000 0.262 260 L C -0.824 176.083 176.870 0.061 0.000 0.974 260 L CA -0.293 54.608 54.840 0.102 0.000 0.822 260 L CB 2.238 44.351 42.059 0.090 0.000 1.339 260 L HN 1.003 nan 8.230 nan 0.000 0.409 261 N N 1.821 120.558 118.700 0.062 0.000 2.619 261 N HA 0.379 5.119 4.740 -0.001 0.000 0.294 261 N C 0.162 175.691 175.510 0.032 0.000 1.279 261 N CA -0.648 52.422 53.050 0.033 0.000 0.867 261 N CB 0.600 39.102 38.487 0.024 0.000 1.329 261 N HN 0.328 nan 8.380 nan 0.000 0.557 262 K N -0.116 120.294 120.400 0.017 0.000 2.360 262 K HA -0.016 4.303 4.320 -0.001 0.000 0.201 262 K C 0.664 177.277 176.600 0.021 0.000 1.046 262 K CA 0.882 57.177 56.287 0.014 0.000 0.940 262 K CB -0.092 32.411 32.500 0.004 0.000 0.748 262 K HN 0.521 nan 8.250 nan 0.000 0.465 263 K N -0.798 119.619 120.400 0.028 0.000 2.426 263 K HA 0.022 4.341 4.320 -0.001 0.000 0.193 263 K C 0.976 177.607 176.600 0.052 0.000 1.028 263 K CA 0.737 57.043 56.287 0.033 0.000 1.047 263 K CB 0.537 33.054 32.500 0.028 0.000 0.821 263 K HN 0.326 nan 8.250 nan 0.000 0.513 264 G N 2.023 110.865 108.800 0.070 0.000 2.157 264 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.239 264 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.239 264 G C -0.286 174.721 174.900 0.179 0.000 0.982 264 G CA -0.045 45.118 45.100 0.106 0.000 0.650 264 G HN 0.384 nan 8.290 nan 0.000 0.527 265 E N -0.313 119.967 120.200 0.134 0.000 2.366 265 E HA 0.562 4.912 4.350 -0.001 0.000 0.266 265 E C 0.115 176.836 176.600 0.201 0.000 1.051 265 E CA -0.141 56.330 56.400 0.119 0.000 0.884 265 E CB 0.516 30.234 29.700 0.030 0.000 1.006 265 E HN 0.686 nan 8.360 nan 0.000 0.417 266 Y N -1.015 119.322 120.300 0.062 0.000 2.644 266 Y HA 0.835 5.384 4.550 -0.001 0.000 0.338 266 Y C -0.170 175.773 175.900 0.073 0.000 1.119 266 Y CA -1.024 57.119 58.100 0.071 0.000 1.060 266 Y CB 1.571 40.099 38.460 0.114 0.000 1.294 266 Y HN 0.560 nan 8.280 nan 0.000 0.472 267 G N -0.197 108.706 108.800 0.173 0.000 2.506 267 G HA2 0.788 4.747 3.960 -0.001 0.000 0.292 267 G HA3 0.788 4.747 3.960 -0.001 0.000 0.292 267 G C -2.149 172.749 174.900 -0.003 0.000 1.425 267 G CA -0.440 44.698 45.100 0.063 0.000 0.788 267 G HN 1.567 nan 8.290 nan 0.000 0.490 268 A N -1.007 121.813 122.820 -0.001 0.000 2.597 268 A HA 0.865 5.185 4.320 -0.001 0.000 0.292 268 A C -2.079 175.617 177.584 0.186 0.000 1.057 268 A CA -0.537 51.460 52.037 -0.067 0.000 0.674 268 A CB 1.479 20.138 19.000 -0.567 0.000 1.278 268 A HN 2.062 nan 8.150 nan 0.000 0.416 269 Y N -0.981 119.333 120.300 0.022 0.000 2.620 269 Y HA 0.546 5.096 4.550 -0.000 0.000 0.331 269 Y C -0.737 175.148 175.900 -0.026 0.000 1.173 269 Y CA -0.486 57.641 58.100 0.045 0.000 1.076 269 Y CB 1.614 40.111 38.460 0.062 0.000 1.336 269 Y HN 1.162 nan 8.280 nan 0.000 0.459 270 C N 3.923 123.119 119.300 -0.173 0.000 3.236 270 C HA 0.504 4.964 4.460 -0.001 0.000 0.312 270 C C 1.364 176.266 174.990 -0.147 0.000 1.374 270 C CA -0.742 58.163 59.018 -0.188 0.000 1.455 270 C CB 1.466 29.076 27.740 -0.216 0.000 1.834 270 C HN 0.973 nan 8.230 nan 0.000 0.460 271 I N 0.391 120.887 120.570 -0.123 0.000 2.162 271 I HA -0.097 4.072 4.170 -0.001 0.000 0.238 271 I C 1.104 177.168 176.117 -0.088 0.000 1.076 271 I CA 1.485 62.745 61.300 -0.066 0.000 1.353 271 I CB -0.156 37.797 38.000 -0.079 0.000 1.063 271 I HN 0.653 nan 8.210 nan 0.000 0.408 272 Q N 0.364 120.100 119.800 -0.106 0.000 2.241 272 Q HA 0.191 4.530 4.340 -0.001 0.000 0.262 272 Q C -0.801 175.159 176.000 -0.065 0.000 1.014 272 Q CA -0.822 54.937 55.803 -0.074 0.000 0.885 272 Q CB 1.701 30.403 28.738 -0.060 0.000 1.311 272 Q HN 0.060 nan 8.270 nan 0.000 0.461 273 D N -1.057 119.320 120.400 -0.039 0.000 2.393 273 D HA 0.252 4.892 4.640 -0.001 0.000 0.246 273 D C 0.751 177.066 176.300 0.025 0.000 1.275 273 D CA 1.513 55.505 54.000 -0.013 0.000 0.979 273 D CB 0.472 41.264 40.800 -0.014 0.000 1.101 273 D HN 0.689 nan 8.370 nan 0.000 0.505 274 G N -0.495 108.331 108.800 0.044 0.000 2.175 274 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.244 274 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.244 274 G C 0.110 175.080 174.900 0.116 0.000 0.982 274 G CA 0.258 45.391 45.100 0.056 0.000 0.641 274 G HN 0.439 nan 8.290 nan 0.000 0.527 275 F N 1.788 121.730 119.950 -0.012 0.000 2.425 275 F HA 0.737 5.264 4.527 -0.000 0.000 0.331 275 F C -0.025 175.815 175.800 0.065 0.000 1.085 275 F CA -1.092 56.916 58.000 0.014 0.000 1.028 275 F CB 1.109 40.106 39.000 -0.005 0.000 1.177 275 F HN 0.093 nan 8.300 nan 0.000 0.487 276 N N 3.607 121.862 118.700 -0.742 0.000 2.405 276 N HA 0.638 5.378 4.740 -0.001 0.000 0.285 276 N C -1.891 173.128 175.510 -0.818 0.000 1.262 276 N CA -0.718 51.995 53.050 -0.561 0.000 0.773 276 N CB 2.592 40.879 38.487 -0.333 0.000 1.490 276 N HN 0.488 nan 8.380 nan 0.000 0.486 277 F N -1.061 118.572 119.950 -0.528 0.000 2.619 277 F HA 0.815 5.342 4.527 -0.000 0.000 0.308 277 F C -1.251 174.454 175.800 -0.158 0.000 1.097 277 F CA -1.240 56.559 58.000 -0.335 0.000 0.953 277 F CB 0.829 39.750 39.000 -0.131 0.000 1.287 277 F HN 0.368 nan 8.300 nan 0.000 0.446 278 A N 2.047 124.819 122.820 -0.080 0.000 2.301 278 A HA 0.785 5.105 4.320 -0.001 0.000 0.312 278 A C -1.232 176.316 177.584 -0.061 0.000 1.182 278 A CA -0.784 51.165 52.037 -0.147 0.000 0.826 278 A CB 1.107 20.058 19.000 -0.082 0.000 1.134 278 A HN 0.834 nan 8.150 nan 0.000 0.501 279 V N 3.588 123.407 119.914 -0.159 0.000 2.448 279 V HA 0.395 4.514 4.120 -0.001 0.000 0.295 279 V C -0.646 175.390 176.094 -0.097 0.000 1.025 279 V CA -0.483 61.716 62.300 -0.169 0.000 0.859 279 V CB 1.367 32.970 31.823 -0.367 0.000 0.988 279 V HN 0.925 nan 8.190 nan 0.000 0.431 280 H N 4.193 123.185 119.070 -0.130 0.000 2.970 280 H HA 0.568 5.124 4.556 -0.001 0.000 0.315 280 H C -1.003 174.279 175.328 -0.077 0.000 0.992 280 H CA -0.985 55.011 56.048 -0.088 0.000 1.363 280 H CB 1.505 31.232 29.762 -0.058 0.000 1.532 280 H HN 0.919 nan 8.280 nan 0.000 0.514 281 D N 1.260 121.790 120.400 0.216 0.000 2.723 281 D HA 0.111 4.751 4.640 -0.001 0.000 0.247 281 D C 0.894 177.298 176.300 0.172 0.000 1.134 281 D CA -0.576 53.496 54.000 0.120 0.000 1.099 281 D CB 0.734 41.570 40.800 0.060 0.000 1.287 281 D HN 0.375 nan 8.370 nan 0.000 0.634 282 Q N -0.988 118.865 119.800 0.087 0.000 2.364 282 Q HA -0.013 4.327 4.340 -0.001 0.000 0.207 282 Q C 1.215 177.259 176.000 0.074 0.000 0.970 282 Q CA 0.875 56.722 55.803 0.073 0.000 0.888 282 Q CB 0.038 28.802 28.738 0.042 0.000 0.951 282 Q HN 0.359 nan 8.270 nan 0.000 0.469 283 K N -0.493 119.947 120.400 0.067 0.000 2.400 283 K HA 0.132 4.451 4.320 -0.001 0.000 0.194 283 K C 0.588 177.197 176.600 0.016 0.000 1.033 283 K CA 0.502 56.813 56.287 0.040 0.000 1.021 283 K CB 0.810 33.334 32.500 0.039 0.000 0.808 283 K HN 0.196 nan 8.250 nan 0.000 0.505 284 G N 1.067 109.877 108.800 0.016 0.000 2.359 284 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.303 284 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.303 284 G C -1.970 172.721 174.900 -0.348 0.000 1.293 284 G CA -1.004 44.022 45.100 -0.124 0.000 0.964 284 G HN 0.076 nan 8.290 nan 0.000 0.531 285 N N 0.329 118.690 118.700 -0.564 0.000 2.362 285 N HA 0.784 5.524 4.740 -0.001 0.000 0.298 285 N C -0.024 175.312 175.510 -0.290 0.000 1.048 285 N CA -0.596 52.095 53.050 -0.599 0.000 0.858 285 N CB 1.015 39.076 38.487 -0.710 0.000 1.218 285 N HN 0.865 nan 8.380 nan 0.000 0.488 286 R N 1.606 121.971 120.500 -0.225 0.000 2.629 286 R HA 0.464 4.803 4.340 -0.001 0.000 0.266 286 R C -1.784 174.375 176.300 -0.234 0.000 1.051 286 R CA -0.976 55.009 56.100 -0.191 0.000 0.895 286 R CB 0.715 30.924 30.300 -0.151 0.000 1.246 286 R HN 0.334 nan 8.270 nan 0.000 0.459 287 L N 1.824 122.907 121.223 -0.235 0.000 2.265 287 L HA 0.414 4.754 4.340 -0.001 0.000 0.289 287 L C -0.472 176.169 176.870 -0.382 0.000 1.033 287 L CA 0.188 54.840 54.840 -0.312 0.000 0.814 287 L CB 1.152 43.075 42.059 -0.228 0.000 1.203 287 L HN 0.680 nan 8.230 nan 0.000 0.423 288 E N 2.289 122.083 120.200 -0.677 0.000 2.243 288 E HA 0.576 4.926 4.350 -0.001 0.000 0.260 288 E C -0.871 175.431 176.600 -0.498 0.000 0.985 288 E CA -0.897 55.145 56.400 -0.597 0.000 0.858 288 E CB 1.583 30.893 29.700 -0.649 0.000 1.210 288 E HN 0.464 nan 8.360 nan 0.000 0.411 289 T N 2.490 116.973 114.554 -0.118 0.000 2.840 289 T HA 0.344 4.694 4.350 -0.001 0.000 0.287 289 T C -2.285 172.567 174.700 0.253 0.000 0.991 289 T CA -1.325 60.812 62.100 0.062 0.000 0.964 289 T CB 1.354 70.223 68.868 0.001 0.000 0.954 289 T HN 0.260 nan 8.240 nan 0.000 0.438 290 P HA 0.000 nan 4.420 nan 0.000 0.216 290 P CA 0.000 63.257 63.100 0.261 0.000 0.800 290 P CB 0.000 31.828 31.700 0.212 0.000 0.726