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 2vqg_1_C DATA FIRST_RESID 14 DATA SEQUENCE SPQYNWVAcG ILEGGLKAAG VLEEGQYNRE LAEAIAAKGE GFWTTQFPQI DATA SEQUENCE GDWNEDQAAA LADRAQTcGL VKADTYL 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 14 S HA 0.000 nan 4.470 nan 0.000 0.000 14 S C 0.000 174.698 174.600 0.163 0.000 0.000 14 S CA 0.000 58.303 58.200 0.172 0.000 0.000 14 S CB 0.000 63.356 63.200 0.260 0.000 0.000 15 P HA -0.059 nan 4.420 nan 0.000 0.225 15 P C 1.227 178.524 177.300 -0.004 0.000 1.148 15 P CA 0.785 63.909 63.100 0.041 0.000 0.779 15 P CB -0.047 31.662 31.700 0.014 0.000 0.780 16 Q N -1.646 118.122 119.800 -0.054 0.000 2.472 16 Q HA -0.106 4.234 4.340 -0.000 0.000 0.208 16 Q C 0.162 175.963 176.000 -0.331 0.000 0.958 16 Q CA 0.811 56.488 55.803 -0.210 0.000 0.932 16 Q CB -0.502 28.057 28.738 -0.298 0.000 1.007 16 Q HN 0.264 nan 8.270 nan 0.000 0.508 17 Y N 2.648 122.942 120.300 -0.010 0.000 2.897 17 Y HA 0.215 4.764 4.550 -0.000 0.000 0.372 17 Y C -0.288 175.621 175.900 0.015 0.000 1.034 17 Y CA -1.199 56.902 58.100 0.001 0.000 1.627 17 Y CB -0.360 38.106 38.460 0.010 0.000 1.474 17 Y HN 0.350 nan 8.280 nan 0.000 0.517 18 N N -1.829 116.907 118.700 0.059 0.000 2.458 18 N HA 0.016 4.756 4.740 -0.000 0.000 0.271 18 N C 1.084 176.627 175.510 0.056 0.000 1.210 18 N CA -0.845 52.237 53.050 0.053 0.000 0.978 18 N CB 0.224 38.678 38.487 -0.055 0.000 1.206 18 N HN 0.357 nan 8.380 nan 0.000 0.536 19 W N -0.291 121.026 121.300 0.030 0.000 2.392 19 W HA -0.064 4.596 4.660 -0.000 0.000 0.279 19 W C 0.297 176.825 176.519 0.015 0.000 1.225 19 W CA 0.302 57.662 57.345 0.024 0.000 1.233 19 W CB -1.173 28.297 29.460 0.018 0.000 1.122 19 W HN 0.222 nan 8.180 nan 0.000 0.561 20 V N 2.505 121.962 119.914 -0.760 0.000 2.283 20 V HA -0.232 3.888 4.120 -0.000 0.000 0.243 20 V C 3.087 179.006 176.094 -0.291 0.000 1.039 20 V CA 2.764 64.611 62.300 -0.755 0.000 1.016 20 V CB -1.496 29.784 31.823 -0.907 0.000 0.650 20 V HN 0.231 nan 8.190 nan 0.000 0.449 21 A N -0.857 121.826 122.820 -0.228 0.000 1.883 21 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 21 A C 2.343 179.891 177.584 -0.059 0.000 1.186 21 A CA 2.333 54.286 52.037 -0.140 0.000 0.624 21 A CB -1.197 17.706 19.000 -0.163 0.000 0.822 21 A HN 0.595 nan 8.150 nan 0.000 0.444 22 c N -1.070 117.531 118.600 0.003 0.000 2.425 22 c HA 0.033 4.602 4.570 -0.000 0.000 0.277 22 c C 2.962 177.098 174.090 0.077 0.000 1.280 22 c CA 0.532 56.905 56.329 0.075 0.000 1.744 22 c CB -1.599 40.994 42.510 0.139 0.000 1.989 22 c HN 0.717 nan 8.230 nan 0.000 0.491 23 G N 0.390 109.246 108.800 0.093 0.000 2.408 23 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.217 23 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.217 23 G C 1.475 176.408 174.900 0.055 0.000 1.150 23 G CA 0.602 45.770 45.100 0.114 0.000 0.776 23 G HN 0.528 nan 8.290 nan 0.000 0.542 24 I N 0.020 120.595 120.570 0.010 0.000 2.179 24 I HA -0.120 4.049 4.170 -0.000 0.000 0.242 24 I C 2.571 178.692 176.117 0.006 0.000 1.088 24 I CA 0.536 61.833 61.300 -0.005 0.000 1.357 24 I CB -0.218 37.758 38.000 -0.039 0.000 1.051 24 I HN 0.165 nan 8.210 nan 0.000 0.409 25 L N 1.123 122.350 121.223 0.008 0.000 2.012 25 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 25 L C 2.479 179.367 176.870 0.029 0.000 1.073 25 L CA 2.055 56.906 54.840 0.018 0.000 0.748 25 L CB -0.742 41.334 42.059 0.027 0.000 0.891 25 L HN 0.280 nan 8.230 nan 0.000 0.431 26 E N -1.008 119.216 120.200 0.039 0.000 2.058 26 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 26 E C 2.097 178.717 176.600 0.033 0.000 0.997 26 E CA 1.270 57.693 56.400 0.039 0.000 0.801 26 E CB -0.575 29.154 29.700 0.049 0.000 0.746 26 E HN 0.611 nan 8.360 nan 0.000 0.450 27 G N 0.134 108.955 108.800 0.034 0.000 2.446 27 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 27 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 27 G C 1.556 176.470 174.900 0.023 0.000 1.168 27 G CA 0.834 45.952 45.100 0.029 0.000 0.771 27 G HN 0.448 nan 8.290 nan 0.000 0.551 28 G N 0.623 109.435 108.800 0.020 0.000 2.408 28 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.217 28 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.217 28 G C 1.795 176.708 174.900 0.022 0.000 1.150 28 G CA 0.636 45.747 45.100 0.019 0.000 0.776 28 G HN 0.423 nan 8.290 nan 0.000 0.542 29 L N -0.327 120.910 121.223 0.023 0.000 2.156 29 L HA 0.035 4.375 4.340 -0.000 0.000 0.208 29 L C 2.914 179.797 176.870 0.022 0.000 1.095 29 L CA 0.874 55.728 54.840 0.023 0.000 0.770 29 L CB -0.206 41.868 42.059 0.024 0.000 0.914 29 L HN 0.174 nan 8.230 nan 0.000 0.439 30 K N 0.208 120.621 120.400 0.022 0.000 2.025 30 K HA -0.085 4.235 4.320 -0.000 0.000 0.207 30 K C 2.256 178.868 176.600 0.020 0.000 1.049 30 K CA 1.287 57.586 56.287 0.020 0.000 0.933 30 K CB -0.230 32.282 32.500 0.020 0.000 0.714 30 K HN 0.227 nan 8.250 nan 0.000 0.438 31 A N 1.360 124.192 122.820 0.020 0.000 1.972 31 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 31 A C 2.214 179.811 177.584 0.021 0.000 1.169 31 A CA 1.811 53.860 52.037 0.020 0.000 0.635 31 A CB -0.525 18.486 19.000 0.019 0.000 0.810 31 A HN 0.342 nan 8.150 nan 0.000 0.446 32 A N -1.792 121.042 122.820 0.023 0.000 2.206 32 A HA 0.396 4.716 4.320 -0.000 0.000 0.211 32 A C 1.801 179.401 177.584 0.026 0.000 1.158 32 A CA 1.221 53.273 52.037 0.027 0.000 0.761 32 A CB -0.922 18.096 19.000 0.030 0.000 0.801 32 A HN 1.902 nan 8.150 nan 0.000 0.473 33 G N -1.323 107.491 108.800 0.023 0.000 2.147 33 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.244 33 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.244 33 G C 0.895 175.809 174.900 0.023 0.000 1.005 33 G CA 0.952 46.066 45.100 0.022 0.000 0.713 33 G HN 1.531 nan 8.290 nan 0.000 0.515 34 V N -3.449 116.479 119.914 0.024 0.000 3.379 34 V HA 0.652 4.772 4.120 -0.000 0.000 0.249 34 V C 1.169 177.276 176.094 0.022 0.000 1.184 34 V CA 0.808 63.122 62.300 0.024 0.000 1.106 34 V CB 0.231 32.071 31.823 0.027 0.000 0.826 34 V HN 0.638 nan 8.190 nan 0.000 0.465 35 L N 2.272 123.507 121.223 0.019 0.000 2.305 35 L HA 0.628 4.968 4.340 -0.000 0.000 0.281 35 L C -0.280 176.597 176.870 0.012 0.000 1.085 35 L CA 0.366 55.215 54.840 0.016 0.000 0.813 35 L CB 0.623 42.691 42.059 0.016 0.000 1.157 35 L HN 0.314 nan 8.230 nan 0.000 0.436 36 E N 2.474 122.678 120.200 0.007 0.000 2.359 36 E HA 0.266 4.616 4.350 -0.000 0.000 0.266 36 E C -1.213 175.382 176.600 -0.009 0.000 0.920 36 E CA -0.972 55.430 56.400 0.003 0.000 0.788 36 E CB 1.620 31.325 29.700 0.008 0.000 1.279 36 E HN 0.446 nan 8.360 nan 0.000 0.438 37 E N -0.209 119.985 120.200 -0.010 0.000 2.376 37 E HA 0.296 4.646 4.350 -0.000 0.000 0.266 37 E C 0.671 177.249 176.600 -0.038 0.000 1.009 37 E CA 1.159 57.545 56.400 -0.022 0.000 0.902 37 E CB 0.177 29.868 29.700 -0.015 0.000 0.972 37 E HN 0.699 nan 8.360 nan 0.000 0.439 38 G N 3.615 112.373 108.800 -0.070 0.000 2.143 38 G HA2 -0.334 3.625 3.960 -0.000 0.000 0.248 38 G HA3 -0.334 3.625 3.960 -0.000 0.000 0.248 38 G C 0.169 174.969 174.900 -0.166 0.000 0.991 38 G CA 0.381 45.410 45.100 -0.117 0.000 0.689 38 G HN 0.561 nan 8.290 nan 0.000 0.522 39 Q N -0.797 118.929 119.800 -0.123 0.000 2.327 39 Q HA 0.499 4.839 4.340 -0.000 0.000 0.254 39 Q C 0.017 175.903 176.000 -0.190 0.000 0.952 39 Q CA -0.350 55.406 55.803 -0.079 0.000 0.884 39 Q CB 0.472 29.200 28.738 -0.017 0.000 1.224 39 Q HN 0.445 nan 8.270 nan 0.000 0.422 40 Y N 1.255 121.555 120.300 -0.000 0.000 2.326 40 Y HA -0.028 4.522 4.550 0.000 0.000 0.324 40 Y C 1.449 177.348 175.900 -0.002 0.000 1.291 40 Y CA -0.327 57.772 58.100 -0.002 0.000 1.348 40 Y CB 0.478 38.935 38.460 -0.005 0.000 1.294 40 Y HN 0.733 nan 8.280 nan 0.000 0.525 41 N N 1.465 120.269 118.700 0.173 0.000 2.021 41 N HA -0.272 4.468 4.740 -0.000 0.000 0.198 41 N C 1.950 177.507 175.510 0.079 0.000 1.041 41 N CA 2.031 55.136 53.050 0.092 0.000 0.862 41 N CB -0.177 38.356 38.487 0.076 0.000 1.048 41 N HN 0.757 nan 8.380 nan 0.000 0.427 42 R N 0.691 121.242 120.500 0.085 0.000 2.105 42 R HA -0.109 4.231 4.340 -0.000 0.000 0.239 42 R C 2.069 178.398 176.300 0.049 0.000 1.135 42 R CA 1.712 57.840 56.100 0.046 0.000 0.967 42 R CB -0.068 30.242 30.300 0.017 0.000 0.861 42 R HN 0.437 nan 8.270 nan 0.000 0.442 43 E N 0.185 120.433 120.200 0.080 0.000 2.051 43 E HA -0.229 4.121 4.350 -0.000 0.000 0.192 43 E C 1.979 178.608 176.600 0.049 0.000 0.991 43 E CA 1.311 57.752 56.400 0.068 0.000 0.799 43 E CB -0.176 29.585 29.700 0.102 0.000 0.748 43 E HN 0.213 nan 8.360 nan 0.000 0.449 44 L N 1.095 122.347 121.223 0.050 0.000 2.017 44 L HA -0.127 4.212 4.340 -0.000 0.000 0.208 44 L C 2.229 179.115 176.870 0.026 0.000 1.073 44 L CA 2.051 56.911 54.840 0.033 0.000 0.745 44 L CB -0.661 41.416 42.059 0.029 0.000 0.894 44 L HN 0.044 nan 8.230 nan 0.000 0.432 45 A N -0.765 122.069 122.820 0.024 0.000 1.908 45 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 45 A C 2.189 179.782 177.584 0.015 0.000 1.181 45 A CA 1.971 54.015 52.037 0.012 0.000 0.627 45 A CB -0.703 18.301 19.000 0.006 0.000 0.818 45 A HN 0.627 nan 8.150 nan 0.000 0.445 46 E N -0.438 119.774 120.200 0.020 0.000 2.110 46 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 46 E C 2.324 178.939 176.600 0.024 0.000 0.988 46 E CA 0.876 57.288 56.400 0.020 0.000 0.804 46 E CB -0.275 29.436 29.700 0.018 0.000 0.745 46 E HN 0.634 nan 8.360 nan 0.000 0.458 47 A N 1.145 123.981 122.820 0.026 0.000 1.902 47 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 47 A C 2.159 179.762 177.584 0.031 0.000 1.181 47 A CA 1.097 53.151 52.037 0.028 0.000 0.623 47 A CB -0.556 18.460 19.000 0.028 0.000 0.818 47 A HN 0.132 nan 8.150 nan 0.000 0.443 48 I N -0.257 120.329 120.570 0.028 0.000 2.179 48 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 48 I C 2.992 179.133 176.117 0.040 0.000 1.088 48 I CA 1.106 62.424 61.300 0.031 0.000 1.357 48 I CB -0.388 37.624 38.000 0.019 0.000 1.051 48 I HN 0.351 nan 8.210 nan 0.000 0.409 49 A N 0.767 123.608 122.820 0.034 0.000 1.908 49 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 49 A C 2.542 180.160 177.584 0.057 0.000 1.181 49 A CA 1.927 53.991 52.037 0.046 0.000 0.627 49 A CB -0.864 18.157 19.000 0.034 0.000 0.818 49 A HN 0.447 nan 8.150 nan 0.000 0.445 50 A N -0.316 122.531 122.820 0.046 0.000 1.902 50 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 50 A C 2.096 179.713 177.584 0.054 0.000 1.181 50 A CA 1.729 53.793 52.037 0.045 0.000 0.623 50 A CB -0.379 18.642 19.000 0.035 0.000 0.818 50 A HN 0.467 nan 8.150 nan 0.000 0.443 51 K N -0.858 119.574 120.400 0.055 0.000 2.365 51 K HA -0.043 4.277 4.320 -0.000 0.000 0.199 51 K C 1.835 178.484 176.600 0.082 0.000 1.045 51 K CA 0.832 57.155 56.287 0.061 0.000 0.962 51 K CB -0.199 32.332 32.500 0.053 0.000 0.759 51 K HN 0.488 nan 8.250 nan 0.000 0.469 52 G N 1.209 110.067 108.800 0.096 0.000 2.623 52 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.214 52 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.214 52 G C 0.241 175.231 174.900 0.150 0.000 1.138 52 G CA -0.113 45.069 45.100 0.136 0.000 0.794 52 G HN 0.255 nan 8.290 nan 0.000 0.535 53 E N 0.108 120.378 120.200 0.117 0.000 2.392 53 E HA 0.467 4.817 4.350 -0.000 0.000 0.264 53 E C 0.555 177.222 176.600 0.112 0.000 1.024 53 E CA 0.390 56.858 56.400 0.112 0.000 0.903 53 E CB 1.068 30.814 29.700 0.077 0.000 0.963 53 E HN 0.266 nan 8.360 nan 0.000 0.432 54 G N 0.991 109.862 108.800 0.119 0.000 2.428 54 G HA2 0.010 3.970 3.960 -0.000 0.000 0.305 54 G HA3 0.010 3.970 3.960 -0.000 0.000 0.305 54 G C -0.399 174.558 174.900 0.095 0.000 1.260 54 G CA -0.770 44.399 45.100 0.115 0.000 0.853 54 G HN 0.500 nan 8.290 nan 0.000 0.480 55 F N -0.132 119.741 119.950 -0.129 0.000 2.120 55 F HA -0.058 4.469 4.527 0.000 0.000 0.300 55 F C 2.143 177.811 175.800 -0.219 0.000 1.095 55 F CA 2.449 60.274 58.000 -0.291 0.000 1.249 55 F CB -0.064 38.580 39.000 -0.594 0.000 0.995 55 F HN 0.463 nan 8.300 nan 0.000 0.480 56 W N 0.061 121.533 121.300 0.287 0.000 2.476 56 W HA -0.081 4.579 4.660 -0.000 0.000 0.281 56 W C 2.797 179.422 176.519 0.177 0.000 1.230 56 W CA 1.416 58.909 57.345 0.247 0.000 1.287 56 W CB -1.046 28.508 29.460 0.157 0.000 1.108 56 W HN 0.062 nan 8.180 nan 0.000 0.567 57 T N -2.897 111.838 114.554 0.301 0.000 2.904 57 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 57 T C 1.691 176.463 174.700 0.121 0.000 1.059 57 T CA 1.781 64.012 62.100 0.219 0.000 1.137 57 T CB -0.944 68.036 68.868 0.188 0.000 0.879 57 T HN 0.177 nan 8.240 nan 0.000 0.467 58 T N -0.789 113.780 114.554 0.025 0.000 2.978 58 T HA 0.056 4.406 4.350 -0.000 0.000 0.262 58 T C 2.018 176.626 174.700 -0.154 0.000 1.063 58 T CA 0.326 62.386 62.100 -0.067 0.000 1.140 58 T CB -0.209 68.592 68.868 -0.111 0.000 0.886 58 T HN 0.225 nan 8.240 nan 0.000 0.470 59 Q N -0.049 119.618 119.800 -0.222 0.000 2.398 59 Q HA 0.291 4.631 4.340 -0.000 0.000 0.204 59 Q C -0.617 175.022 176.000 -0.603 0.000 0.932 59 Q CA 0.421 55.951 55.803 -0.455 0.000 0.916 59 Q CB 0.297 28.617 28.738 -0.696 0.000 1.024 59 Q HN 0.618 nan 8.270 nan 0.000 0.504 60 F N 1.151 121.101 119.950 0.000 0.000 2.716 60 F HA 0.266 4.793 4.527 0.000 0.000 0.354 60 F C -1.661 174.169 175.800 0.051 0.000 1.168 60 F CA -2.052 55.979 58.000 0.051 0.000 1.045 60 F CB 1.877 40.943 39.000 0.110 0.000 1.311 60 F HN -0.162 nan 8.300 nan 0.000 0.477 61 P HA -0.253 nan 4.420 nan 0.000 0.218 61 P C 1.315 178.699 177.300 0.141 0.000 1.148 61 P CA 1.549 64.710 63.100 0.101 0.000 0.822 61 P CB 0.156 31.887 31.700 0.051 0.000 0.784 62 Q N -0.053 119.849 119.800 0.169 0.000 2.170 62 Q HA -0.123 4.217 4.340 -0.000 0.000 0.203 62 Q C 2.148 178.267 176.000 0.198 0.000 0.976 62 Q CA 1.315 57.215 55.803 0.162 0.000 0.858 62 Q CB -0.927 27.894 28.738 0.138 0.000 0.907 62 Q HN 0.246 nan 8.270 nan 0.000 0.433 63 I N 1.329 122.026 120.570 0.210 0.000 2.406 63 I HA -0.069 4.101 4.170 -0.000 0.000 0.249 63 I C 2.479 178.763 176.117 0.278 0.000 1.122 63 I CA 0.811 62.238 61.300 0.211 0.000 1.431 63 I CB -0.641 37.463 38.000 0.173 0.000 1.087 63 I HN 0.387 nan 8.210 nan 0.000 0.424 64 G N 0.971 109.905 108.800 0.224 0.000 2.469 64 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.219 64 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.219 64 G C 1.239 176.244 174.900 0.175 0.000 1.150 64 G CA 1.124 46.332 45.100 0.181 0.000 0.763 64 G HN 0.287 nan 8.290 nan 0.000 0.561 65 D N -0.560 119.943 120.400 0.171 0.000 2.144 65 D HA -0.088 4.552 4.640 -0.000 0.000 0.200 65 D C 1.868 178.269 176.300 0.169 0.000 0.978 65 D CA 0.549 54.632 54.000 0.139 0.000 0.833 65 D CB -0.399 40.471 40.800 0.117 0.000 0.961 65 D HN 0.560 nan 8.370 nan 0.000 0.470 66 W N 1.999 123.325 121.300 0.044 0.000 2.338 66 W HA -0.241 4.419 4.660 -0.000 0.000 0.304 66 W C 2.144 178.686 176.519 0.037 0.000 1.212 66 W CA 1.763 59.129 57.345 0.035 0.000 1.264 66 W CB -0.305 29.173 29.460 0.030 0.000 1.142 66 W HN -0.077 nan 8.180 nan 0.000 0.512 67 N N 0.511 119.454 118.700 0.404 0.000 2.043 67 N HA -0.258 4.482 4.740 -0.000 0.000 0.193 67 N C 1.592 177.112 175.510 0.018 0.000 1.037 67 N CA 2.549 55.740 53.050 0.236 0.000 0.851 67 N CB -0.567 38.082 38.487 0.270 0.000 1.027 67 N HN 0.362 nan 8.380 nan 0.000 0.422 68 E N -0.579 119.641 120.200 0.034 0.000 2.077 68 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 68 E C 1.287 177.843 176.600 -0.073 0.000 0.989 68 E CA 1.223 57.619 56.400 -0.007 0.000 0.800 68 E CB -0.126 29.585 29.700 0.018 0.000 0.746 68 E HN 0.469 nan 8.360 nan 0.000 0.452 69 D N 0.506 120.837 120.400 -0.113 0.000 2.097 69 D HA -0.152 4.488 4.640 -0.000 0.000 0.195 69 D C 2.070 178.214 176.300 -0.261 0.000 0.989 69 D CA 0.983 54.881 54.000 -0.170 0.000 0.827 69 D CB -0.159 40.528 40.800 -0.188 0.000 0.966 69 D HN 0.091 nan 8.370 nan 0.000 0.456 70 Q N 0.139 119.666 119.800 -0.455 0.000 2.172 70 Q HA 0.029 4.369 4.340 -0.000 0.000 0.200 70 Q C 2.166 178.014 176.000 -0.254 0.000 0.964 70 Q CA 0.920 56.427 55.803 -0.493 0.000 0.855 70 Q CB -0.332 27.846 28.738 -0.932 0.000 0.918 70 Q HN 0.245 nan 8.270 nan 0.000 0.444 71 A N 1.216 123.930 122.820 -0.177 0.000 1.902 71 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 71 A C 2.344 179.891 177.584 -0.061 0.000 1.181 71 A CA 1.827 53.815 52.037 -0.081 0.000 0.623 71 A CB -0.624 18.354 19.000 -0.037 0.000 0.818 71 A HN 0.352 nan 8.150 nan 0.000 0.443 72 A N -0.124 122.654 122.820 -0.069 0.000 1.902 72 A HA 0.160 4.480 4.320 -0.000 0.000 0.217 72 A C 2.508 180.065 177.584 -0.046 0.000 1.181 72 A CA 2.107 54.117 52.037 -0.046 0.000 0.623 72 A CB -1.014 17.960 19.000 -0.044 0.000 0.818 72 A HN 1.047 nan 8.150 nan 0.000 0.443 73 A N -0.641 122.134 122.820 -0.074 0.000 1.902 73 A HA -0.022 4.298 4.320 -0.000 0.000 0.217 73 A C 2.118 179.684 177.584 -0.030 0.000 1.181 73 A CA 1.721 53.724 52.037 -0.057 0.000 0.623 73 A CB -0.587 18.359 19.000 -0.090 0.000 0.818 73 A HN 0.649 nan 8.150 nan 0.000 0.443 74 L N -0.271 120.926 121.223 -0.043 0.000 2.093 74 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 74 L C 2.628 179.503 176.870 0.008 0.000 1.085 74 L CA 2.039 56.871 54.840 -0.013 0.000 0.755 74 L CB -0.773 41.272 42.059 -0.023 0.000 0.904 74 L HN 0.337 nan 8.230 nan 0.000 0.435 75 A N -0.978 121.842 122.820 0.000 0.000 1.933 75 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 75 A C 1.965 179.559 177.584 0.017 0.000 1.175 75 A CA 1.751 53.795 52.037 0.012 0.000 0.628 75 A CB -0.701 18.305 19.000 0.011 0.000 0.814 75 A HN 0.498 nan 8.150 nan 0.000 0.444 76 D N -0.361 120.045 120.400 0.011 0.000 2.117 76 D HA -0.108 4.532 4.640 -0.000 0.000 0.198 76 D C 2.211 178.524 176.300 0.023 0.000 0.982 76 D CA 1.049 55.054 54.000 0.008 0.000 0.828 76 D CB -0.331 40.469 40.800 0.001 0.000 0.967 76 D HN 0.437 nan 8.370 nan 0.000 0.464 77 R N 0.651 121.189 120.500 0.063 0.000 2.091 77 R HA -0.054 4.286 4.340 -0.000 0.000 0.238 77 R C 2.280 178.661 176.300 0.136 0.000 1.136 77 R CA 1.248 57.441 56.100 0.155 0.000 0.959 77 R CB -0.306 30.091 30.300 0.162 0.000 0.856 77 R HN 0.101 nan 8.270 nan 0.000 0.437 78 A N 1.057 123.923 122.820 0.076 0.000 1.902 78 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 78 A C 2.128 179.733 177.584 0.035 0.000 1.181 78 A CA 1.446 53.518 52.037 0.058 0.000 0.623 78 A CB -0.551 18.471 19.000 0.037 0.000 0.818 78 A HN 0.387 nan 8.150 nan 0.000 0.443 79 Q N -0.806 119.003 119.800 0.015 0.000 2.096 79 Q HA -0.174 4.166 4.340 -0.000 0.000 0.204 79 Q C 2.012 177.990 176.000 -0.036 0.000 0.982 79 Q CA 2.170 57.968 55.803 -0.008 0.000 0.850 79 Q CB -0.298 28.436 28.738 -0.008 0.000 0.901 79 Q HN 0.624 nan 8.270 nan 0.000 0.422 80 T N -0.301 114.207 114.554 -0.076 0.000 2.788 80 T HA -0.147 4.202 4.350 -0.000 0.000 0.268 80 T C 1.697 176.328 174.700 -0.115 0.000 1.044 80 T CA 1.163 63.140 62.100 -0.206 0.000 1.139 80 T CB -0.305 68.257 68.868 -0.511 0.000 0.867 80 T HN 0.373 nan 8.240 nan 0.000 0.454 81 c N 1.184 119.804 118.600 0.033 0.000 2.539 81 c HA 0.397 4.967 4.570 -0.000 0.000 0.271 81 c C 2.156 176.282 174.090 0.061 0.000 1.412 81 c CA -0.052 56.344 56.329 0.111 0.000 1.729 81 c CB -1.719 40.887 42.510 0.160 0.000 1.739 81 c HN 0.853 nan 8.230 nan 0.000 0.570 82 G N 0.545 109.356 108.800 0.019 0.000 2.143 82 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.248 82 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.248 82 G C 0.539 175.442 174.900 0.004 0.000 0.991 82 G CA 0.467 45.572 45.100 0.007 0.000 0.689 82 G HN 0.551 nan 8.290 nan 0.000 0.522 83 L N -0.764 120.465 121.223 0.010 0.000 2.477 83 L HA 0.361 4.701 4.340 -0.000 0.000 0.220 83 L C 1.285 178.144 176.870 -0.018 0.000 1.106 83 L CA 0.963 55.806 54.840 0.006 0.000 0.851 83 L CB 0.027 42.101 42.059 0.024 0.000 0.994 83 L HN 0.470 nan 8.230 nan 0.000 0.462 84 V N -4.092 115.805 119.914 -0.028 0.000 3.114 84 V HA 0.450 4.570 4.120 -0.000 0.000 0.308 84 V C -0.751 175.298 176.094 -0.075 0.000 1.168 84 V CA -1.335 60.931 62.300 -0.057 0.000 1.015 84 V CB 1.937 33.747 31.823 -0.023 0.000 1.050 84 V HN -0.025 nan 8.190 nan 0.000 0.433 85 K N 1.839 122.145 120.400 -0.157 0.000 2.185 85 K HA 0.723 5.043 4.320 -0.000 0.000 0.271 85 K C 0.347 176.967 176.600 0.034 0.000 1.013 85 K CA 0.187 56.384 56.287 -0.151 0.000 0.943 85 K CB 1.473 33.679 32.500 -0.490 0.000 0.998 85 K HN 1.138 nan 8.250 nan 0.000 0.468 86 A N 2.923 125.786 122.820 0.072 0.000 2.498 86 A HA -0.012 4.308 4.320 -0.000 0.000 0.239 86 A C -0.263 177.460 177.584 0.231 0.000 1.068 86 A CA -0.179 51.927 52.037 0.114 0.000 0.766 86 A CB 0.036 19.078 19.000 0.070 0.000 1.003 86 A HN 0.659 nan 8.150 nan 0.000 0.497 87 D N 1.150 121.649 120.400 0.164 0.000 2.399 87 D HA 0.363 5.003 4.640 -0.000 0.000 0.241 87 D C 0.835 177.168 176.300 0.055 0.000 1.133 87 D CA 1.106 55.163 54.000 0.095 0.000 0.890 87 D CB 0.931 41.749 40.800 0.029 0.000 1.201 87 D HN 0.721 nan 8.370 nan 0.000 0.432 88 T N -1.566 112.973 114.554 -0.025 0.000 2.888 88 T HA 0.181 4.531 4.350 -0.000 0.000 0.288 88 T C 0.918 175.624 174.700 0.009 0.000 1.063 88 T CA -0.784 61.328 62.100 0.019 0.000 1.010 88 T CB 0.747 69.640 68.868 0.042 0.000 1.214 88 T HN 0.310 nan 8.240 nan 0.000 0.533 89 Y N 1.157 121.427 120.300 -0.049 0.000 2.207 89 Y HA 0.139 4.688 4.550 -0.000 0.000 0.287 89 Y C 1.136 176.991 175.900 -0.074 0.000 1.156 89 Y CA 1.789 59.858 58.100 -0.052 0.000 1.182 89 Y CB -0.464 37.976 38.460 -0.032 0.000 0.979 89 Y HN 0.897 nan 8.280 nan 0.000 0.521 90 L N 0.000 121.198 121.223 -0.042 0.000 0.000 90 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 90 L CA 0.000 54.750 54.840 -0.150 0.000 0.000 90 L CB 0.000 41.884 42.059 -0.291 0.000 0.000 90 L HN 0.000 nan 8.230 nan 0.000 0.000