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 1zbd_1_B DATA FIRST_RESID 44 DATA SEQUENCE EELTDEEKEI INRVIARAEK XETXEQERIG RLVDRLETXR KNVAGDGVNR DATA SEQUENCE CILCGEQLGX LGSASVVCED CKKNVCTKCG VETSNNRPHP VWLCKICLEQ DATA SEQUENCE REVWKRSGAW FFKGFPKQVL PQP 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 44 E HA 0.000 nan 4.350 nan 0.000 0.291 44 E C 0.000 176.601 176.600 0.001 0.000 1.382 44 E CA 0.000 56.401 56.400 0.001 0.000 0.976 44 E CB 0.000 29.701 29.700 0.001 0.000 0.812 45 E N 0.034 120.235 120.200 0.001 0.000 2.439 45 E HA 0.406 4.757 4.350 0.001 0.000 0.279 45 E C -1.059 175.542 176.600 0.001 0.000 1.077 45 E CA -0.529 55.871 56.400 0.001 0.000 0.849 45 E CB 1.734 31.435 29.700 0.001 0.000 1.408 45 E HN 0.190 nan 8.360 nan 0.000 0.457 46 L N 0.205 121.429 121.223 0.001 0.000 2.543 46 L HA 0.525 4.865 4.340 0.001 0.000 0.231 46 L C -0.033 176.837 176.870 0.001 0.000 1.194 46 L CA 0.009 54.849 54.840 0.001 0.000 0.823 46 L CB 0.661 42.720 42.059 0.001 0.000 1.374 46 L HN 0.505 nan 8.230 nan 0.000 0.507 47 T N -0.458 114.096 114.554 0.001 0.000 3.842 47 T HA 0.090 4.440 4.350 0.001 0.000 0.336 47 T C -0.233 174.467 174.700 0.001 0.000 0.900 47 T CA -0.798 61.303 62.100 0.001 0.000 1.022 47 T CB 0.880 69.749 68.868 0.001 0.000 1.068 47 T HN 0.731 nan 8.240 nan 0.000 0.464 48 D N 3.459 123.859 120.400 0.001 0.000 1.706 48 D HA -0.154 4.486 4.640 0.001 0.000 0.299 48 D C 1.299 177.600 176.300 0.001 0.000 1.173 48 D CA 1.135 55.135 54.000 0.001 0.000 1.020 48 D CB 0.129 40.930 40.800 0.001 0.000 1.690 48 D HN 0.741 nan 8.370 nan 0.000 0.585 49 E N -0.028 120.173 120.200 0.001 0.000 2.479 49 E HA 0.019 4.369 4.350 0.001 0.000 0.193 49 E C 1.704 178.304 176.600 0.001 0.000 1.049 49 E CA -0.013 56.388 56.400 0.001 0.000 0.870 49 E CB -0.139 29.562 29.700 0.001 0.000 0.944 49 E HN 0.422 nan 8.360 nan 0.000 0.492 50 E N 2.116 122.317 120.200 0.001 0.000 2.114 50 E HA -0.237 4.113 4.350 0.001 0.000 0.199 50 E C 1.704 178.305 176.600 0.001 0.000 1.008 50 E CA 1.578 57.978 56.400 0.001 0.000 0.810 50 E CB -0.104 29.597 29.700 0.001 0.000 0.739 50 E HN 0.281 nan 8.360 nan 0.000 0.456 51 K N 0.804 121.205 120.400 0.001 0.000 2.044 51 K HA -0.254 4.066 4.320 0.001 0.000 0.210 51 K C 2.256 178.857 176.600 0.001 0.000 1.049 51 K CA 1.560 57.848 56.287 0.001 0.000 0.927 51 K CB -0.196 32.304 32.500 0.001 0.000 0.713 51 K HN 0.175 nan 8.250 nan 0.000 0.443 52 E N 1.060 121.260 120.200 0.001 0.000 2.118 52 E HA -0.212 4.138 4.350 0.001 0.000 0.195 52 E C 1.900 178.501 176.600 0.001 0.000 0.992 52 E CA 1.198 57.599 56.400 0.001 0.000 0.804 52 E CB -0.030 29.670 29.700 0.001 0.000 0.741 52 E HN 0.315 nan 8.360 nan 0.000 0.458 53 I N 0.394 120.964 120.570 0.001 0.000 2.353 53 I HA -0.206 3.965 4.170 0.001 0.000 0.248 53 I C 2.285 178.403 176.117 0.002 0.000 1.119 53 I CA 0.653 61.954 61.300 0.002 0.000 1.417 53 I CB -0.130 37.871 38.000 0.002 0.000 1.078 53 I HN 0.170 nan 8.210 nan 0.000 0.421 54 I N 0.788 121.359 120.570 0.002 0.000 2.277 54 I HA -0.201 3.970 4.170 0.001 0.000 0.243 54 I C 2.137 178.255 176.117 0.002 0.000 1.094 54 I CA 0.930 62.232 61.300 0.002 0.000 1.393 54 I CB -0.474 37.527 38.000 0.002 0.000 1.078 54 I HN 0.254 nan 8.210 nan 0.000 0.417 55 N N 1.274 119.975 118.700 0.002 0.000 2.192 55 N HA -0.190 4.550 4.740 0.001 0.000 0.188 55 N C 1.849 177.360 175.510 0.002 0.000 1.013 55 N CA 1.216 54.267 53.050 0.001 0.000 0.863 55 N CB -0.338 38.150 38.487 0.001 0.000 0.990 55 N HN 0.404 nan 8.380 nan 0.000 0.430 56 R N 0.553 121.054 120.500 0.002 0.000 2.082 56 R HA -0.056 4.285 4.340 0.001 0.000 0.234 56 R C 2.269 178.571 176.300 0.002 0.000 1.136 56 R CA 1.142 57.243 56.100 0.002 0.000 0.935 56 R CB -0.714 29.587 30.300 0.002 0.000 0.842 56 R HN 0.031 nan 8.270 nan 0.000 0.430 57 V N 1.830 121.745 119.914 0.002 0.000 2.282 57 V HA -0.286 3.835 4.120 0.001 0.000 0.249 57 V C 2.372 178.468 176.094 0.003 0.000 1.057 57 V CA 1.922 64.224 62.300 0.003 0.000 1.032 57 V CB -0.497 31.327 31.823 0.003 0.000 0.645 57 V HN 0.305 nan 8.190 nan 0.000 0.447 58 I N 0.321 120.893 120.570 0.003 0.000 2.127 58 I HA -0.294 3.877 4.170 0.001 0.000 0.241 58 I C 2.740 178.859 176.117 0.002 0.000 1.075 58 I CA 1.664 62.965 61.300 0.002 0.000 1.334 58 I CB -0.770 37.230 38.000 0.002 0.000 1.040 58 I HN 0.323 nan 8.210 nan 0.000 0.405 59 A N 1.873 124.694 122.820 0.002 0.000 1.892 59 A HA -0.253 4.067 4.320 0.001 0.000 0.218 59 A C 2.319 179.904 177.584 0.003 0.000 1.188 59 A CA 2.292 54.330 52.037 0.002 0.000 0.631 59 A CB -0.796 18.205 19.000 0.002 0.000 0.822 59 A HN 0.595 nan 8.150 nan 0.000 0.447 60 R N -0.838 119.664 120.500 0.003 0.000 2.323 60 R HA 0.356 4.696 4.340 0.001 0.000 0.198 60 R C 1.670 177.972 176.300 0.005 0.000 0.988 60 R CA 0.995 57.097 56.100 0.004 0.000 1.041 60 R CB -0.266 30.037 30.300 0.004 0.000 0.926 60 R HN 0.344 nan 8.270 nan 0.000 0.476 61 A N 1.637 124.459 122.820 0.004 0.000 1.956 61 A HA 0.038 4.358 4.320 0.001 0.000 0.212 61 A C 1.730 179.316 177.584 0.004 0.000 1.188 61 A CA 0.335 52.374 52.037 0.005 0.000 0.675 61 A CB 0.036 19.038 19.000 0.004 0.000 0.845 61 A HN 0.363 nan 8.150 nan 0.000 0.455 62 E N 0.181 120.383 120.200 0.003 0.000 2.208 62 E HA -0.081 4.270 4.350 0.001 0.000 0.193 62 E C 1.105 177.707 176.600 0.003 0.000 0.988 62 E CA 0.456 56.857 56.400 0.002 0.000 0.828 62 E CB 0.011 29.711 29.700 0.000 0.000 0.763 62 E HN 0.537 nan 8.360 nan 0.000 0.478 69 Q N 0.870 120.696 119.800 0.043 0.000 2.224 69 Q HA -0.022 4.318 4.340 0.001 0.000 0.203 69 Q C 1.178 177.198 176.000 0.033 0.000 0.970 69 Q CA 1.493 57.321 55.803 0.041 0.000 0.865 69 Q CB 0.146 28.897 28.738 0.021 0.000 0.922 69 Q HN 0.500 nan 8.270 nan 0.000 0.445 70 E N 0.164 120.381 120.200 0.028 0.000 2.112 70 E HA -0.081 4.269 4.350 0.001 0.000 0.190 70 E C 2.049 178.668 176.600 0.032 0.000 0.979 70 E CA 0.213 56.626 56.400 0.023 0.000 0.814 70 E CB -0.018 29.693 29.700 0.018 0.000 0.762 70 E HN 0.178 nan 8.360 nan 0.000 0.460 71 R N 1.151 121.677 120.500 0.043 0.000 2.066 71 R HA -0.101 4.239 4.340 0.001 0.000 0.232 71 R C 2.254 178.596 176.300 0.070 0.000 1.131 71 R CA 1.172 57.303 56.100 0.052 0.000 0.955 71 R CB -0.121 30.213 30.300 0.057 0.000 0.851 71 R HN 0.118 nan 8.270 nan 0.000 0.432 72 I N 0.050 120.675 120.570 0.092 0.000 2.315 72 I HA -0.120 4.050 4.170 0.001 0.000 0.248 72 I C 2.474 178.642 176.117 0.085 0.000 1.117 72 I CA 1.197 62.578 61.300 0.136 0.000 1.404 72 I CB -0.609 37.518 38.000 0.211 0.000 1.071 72 I HN 0.403 nan 8.210 nan 0.000 0.419 73 G N 1.093 109.918 108.800 0.042 0.000 2.476 73 G HA2 -0.255 3.706 3.960 0.001 0.000 0.218 73 G HA3 -0.255 3.706 3.960 0.001 0.000 0.218 73 G C 1.811 176.716 174.900 0.008 0.000 1.164 73 G CA 0.618 45.719 45.100 0.003 0.000 0.768 73 G HN 0.305 nan 8.290 nan 0.000 0.560 74 R N -0.211 120.302 120.500 0.021 0.000 2.081 74 R HA 0.063 4.403 4.340 0.001 0.000 0.235 74 R C 2.674 178.988 176.300 0.025 0.000 1.131 74 R CA 1.003 57.115 56.100 0.019 0.000 0.960 74 R CB -0.507 29.807 30.300 0.022 0.000 0.856 74 R HN 0.336 nan 8.270 nan 0.000 0.436 75 L N 0.184 121.434 121.223 0.044 0.000 2.017 75 L HA -0.173 4.167 4.340 0.001 0.000 0.208 75 L C 2.433 179.330 176.870 0.046 0.000 1.073 75 L CA 1.068 55.941 54.840 0.054 0.000 0.745 75 L CB -0.510 41.604 42.059 0.092 0.000 0.894 75 L HN 0.038 nan 8.230 nan 0.000 0.432 76 V N -0.166 119.774 119.914 0.044 0.000 2.343 76 V HA -0.271 3.849 4.120 0.001 0.000 0.247 76 V C 2.131 178.219 176.094 -0.010 0.000 1.051 76 V CA 1.855 64.162 62.300 0.013 0.000 1.036 76 V CB -0.534 31.257 31.823 -0.054 0.000 0.654 76 V HN 0.442 nan 8.190 nan 0.000 0.451 77 D N -0.207 120.186 120.400 -0.013 0.000 2.117 77 D HA -0.180 4.461 4.640 0.001 0.000 0.197 77 D C 2.254 178.549 176.300 -0.008 0.000 0.987 77 D CA 1.292 55.283 54.000 -0.015 0.000 0.829 77 D CB -0.305 40.487 40.800 -0.013 0.000 0.961 77 D HN 0.347 nan 8.370 nan 0.000 0.460 78 R N 0.297 120.796 120.500 -0.001 0.000 2.091 78 R HA -0.143 4.197 4.340 0.001 0.000 0.238 78 R C 2.288 178.584 176.300 -0.007 0.000 1.136 78 R CA 0.816 56.915 56.100 -0.001 0.000 0.959 78 R CB -0.349 29.953 30.300 0.004 0.000 0.856 78 R HN 0.113 nan 8.270 nan 0.000 0.437 79 L N 1.309 122.527 121.223 -0.008 0.000 2.017 79 L HA -0.118 4.222 4.340 0.001 0.000 0.208 79 L C 1.817 178.675 176.870 -0.020 0.000 1.073 79 L CA 1.916 56.745 54.840 -0.019 0.000 0.745 79 L CB -0.480 41.566 42.059 -0.023 0.000 0.894 79 L HN 0.097 nan 8.230 nan 0.000 0.432 80 E N -0.314 119.876 120.200 -0.016 0.000 2.085 80 E HA -0.104 4.246 4.350 0.001 0.000 0.194 80 E C 1.086 177.679 176.600 -0.012 0.000 0.994 80 E CA 1.083 57.474 56.400 -0.015 0.000 0.801 80 E CB -0.633 29.056 29.700 -0.017 0.000 0.743 80 E HN 0.514 nan 8.360 nan 0.000 0.453 84 K N 1.403 121.800 120.400 -0.005 0.000 2.280 84 K HA 0.051 4.372 4.320 0.001 0.000 0.202 84 K C 0.924 177.523 176.600 -0.002 0.000 1.047 84 K CA 0.975 57.260 56.287 -0.003 0.000 0.942 84 K CB -0.004 32.494 32.500 -0.004 0.000 0.739 84 K HN 0.089 nan 8.250 nan 0.000 0.457 85 N N 0.885 119.583 118.700 -0.003 0.000 2.370 85 N HA -0.001 4.740 4.740 0.001 0.000 0.198 85 N C -0.438 175.072 175.510 -0.000 0.000 1.156 85 N CA 0.166 53.215 53.050 -0.002 0.000 0.839 85 N CB 0.386 38.872 38.487 -0.002 0.000 0.989 85 N HN -0.109 nan 8.380 nan 0.000 0.468 86 V N 1.371 121.285 119.914 -0.001 0.000 2.529 86 V HA 0.081 4.202 4.120 0.001 0.000 0.292 86 V C 1.224 177.319 176.094 0.001 0.000 1.028 86 V CA 0.208 62.508 62.300 0.001 0.000 1.074 86 V CB 1.090 32.913 31.823 0.001 0.000 0.958 86 V HN 0.223 nan 8.190 nan 0.000 0.481 87 A N 4.028 126.849 122.820 0.002 0.000 2.259 87 A HA 0.576 4.896 4.320 0.001 0.000 0.213 87 A C 1.154 178.739 177.584 0.002 0.000 1.209 87 A CA 0.624 52.662 52.037 0.002 0.000 0.910 87 A CB 0.102 19.103 19.000 0.002 0.000 0.946 87 A HN 0.868 nan 8.150 nan 0.000 0.497 88 G N -0.179 108.622 108.800 0.002 0.000 2.671 88 G HA2 0.428 4.388 3.960 0.001 0.000 0.275 88 G HA3 0.428 4.388 3.960 0.001 0.000 0.275 88 G C 0.025 174.926 174.900 0.001 0.000 1.368 88 G CA 0.487 45.588 45.100 0.001 0.000 1.044 88 G HN 0.183 nan 8.290 nan 0.000 0.543 89 D N -3.485 116.916 120.400 0.001 0.000 2.479 89 D HA 0.203 4.843 4.640 0.001 0.000 0.216 89 D C 1.549 177.850 176.300 0.002 0.000 1.110 89 D CA 0.861 54.862 54.000 0.002 0.000 0.841 89 D CB 0.054 40.855 40.800 0.001 0.000 1.040 89 D HN 1.246 nan 8.370 nan 0.000 0.505 90 G N 0.155 108.954 108.800 -0.001 0.000 2.179 90 G HA2 -0.322 3.638 3.960 0.001 0.000 0.260 90 G HA3 -0.322 3.638 3.960 0.001 0.000 0.260 90 G C 0.829 175.726 174.900 -0.005 0.000 0.977 90 G CA 0.682 45.781 45.100 -0.002 0.000 0.641 90 G HN 0.355 nan 8.290 nan 0.000 0.533 91 V N 0.298 120.208 119.914 -0.005 0.000 2.693 91 V HA 0.151 4.271 4.120 0.001 0.000 0.223 91 V C 2.147 178.234 176.094 -0.011 0.000 1.131 91 V CA 1.511 63.807 62.300 -0.007 0.000 1.177 91 V CB -0.390 31.430 31.823 -0.004 0.000 0.852 91 V HN 0.281 nan 8.190 nan 0.000 0.507 92 N N 0.654 119.348 118.700 -0.010 0.000 2.402 92 N HA 0.056 4.797 4.740 0.001 0.000 0.174 92 N C 0.628 176.130 175.510 -0.012 0.000 1.027 92 N CA 0.260 53.303 53.050 -0.012 0.000 0.891 92 N CB 0.279 38.760 38.487 -0.009 0.000 1.016 92 N HN 0.547 nan 8.380 nan 0.000 0.439 93 R N 0.376 120.871 120.500 -0.009 0.000 2.437 93 R HA 0.423 4.763 4.340 0.001 0.000 0.310 93 R C -0.189 176.106 176.300 -0.008 0.000 0.955 93 R CA -0.652 55.443 56.100 -0.008 0.000 0.851 93 R CB 0.995 31.291 30.300 -0.005 0.000 1.161 93 R HN -0.115 nan 8.270 nan 0.000 0.446 94 C N 3.710 123.005 119.300 -0.009 0.000 2.354 94 C HA -0.112 4.348 4.460 0.001 0.000 0.388 94 C C 2.070 177.059 174.990 -0.001 0.000 1.441 94 C CA -0.005 59.010 59.018 -0.006 0.000 1.562 94 C CB -0.708 27.030 27.740 -0.003 0.000 2.552 94 C HN 1.008 nan 8.230 nan 0.000 0.583 95 I N 4.246 124.817 120.570 0.001 0.000 2.394 95 I HA -0.042 4.129 4.170 0.001 0.000 0.251 95 I C 1.622 177.742 176.117 0.005 0.000 1.136 95 I CA 1.725 63.027 61.300 0.004 0.000 1.425 95 I CB -0.260 37.744 38.000 0.006 0.000 1.079 95 I HN 0.778 nan 8.210 nan 0.000 0.425 96 L N 0.050 121.277 121.223 0.008 0.000 2.051 96 L HA -0.101 4.240 4.340 0.001 0.000 0.202 96 L C 2.849 179.723 176.870 0.006 0.000 1.097 96 L CA 1.966 56.811 54.840 0.008 0.000 0.762 96 L CB -1.375 40.692 42.059 0.012 0.000 0.913 96 L HN 0.529 nan 8.230 nan 0.000 0.447 97 C N -1.065 118.239 119.300 0.007 0.000 2.453 97 C HA 0.317 4.778 4.460 0.001 0.000 0.277 97 C C 1.938 176.930 174.990 0.003 0.000 1.262 97 C CA 0.355 59.377 59.018 0.006 0.000 1.718 97 C CB -0.717 27.028 27.740 0.007 0.000 2.031 97 C HN 0.810 nan 8.230 nan 0.000 0.480 98 G N 0.099 108.901 108.800 0.002 0.000 2.192 98 G HA2 -0.108 3.852 3.960 0.001 0.000 0.193 98 G HA3 -0.108 3.852 3.960 0.001 0.000 0.193 98 G C -0.299 174.601 174.900 -0.001 0.000 0.999 98 G CA 0.101 45.202 45.100 0.001 0.000 0.659 98 G HN 0.728 nan 8.290 nan 0.000 0.503 99 E N 1.269 121.469 120.200 -0.001 0.000 2.360 99 E HA 0.342 4.693 4.350 0.001 0.000 0.269 99 E C 0.578 177.174 176.600 -0.005 0.000 1.022 99 E CA -0.129 56.270 56.400 -0.002 0.000 0.887 99 E CB 0.542 30.241 29.700 -0.001 0.000 0.990 99 E HN 0.529 nan 8.360 nan 0.000 0.426 100 Q N 1.635 121.431 119.800 -0.006 0.000 2.474 100 Q HA 0.196 4.536 4.340 0.001 0.000 0.256 100 Q C -0.311 175.681 176.000 -0.013 0.000 1.048 100 Q CA 0.266 56.064 55.803 -0.009 0.000 0.922 100 Q CB 0.547 29.280 28.738 -0.008 0.000 1.288 100 Q HN 0.357 nan 8.270 nan 0.000 0.484 101 L N 0.084 121.296 121.223 -0.017 0.000 2.333 101 L HA 0.834 5.174 4.340 0.001 0.000 0.269 101 L C 0.345 177.201 176.870 -0.024 0.000 1.010 101 L CA -0.586 54.240 54.840 -0.024 0.000 0.818 101 L CB 1.912 43.952 42.059 -0.032 0.000 1.306 101 L HN 0.894 nan 8.230 nan 0.000 0.430 105 G N 0.644 109.438 108.800 -0.010 0.000 2.159 105 G HA2 -0.258 3.703 3.960 0.001 0.000 0.256 105 G HA3 -0.258 3.703 3.960 0.001 0.000 0.256 105 G C 0.154 175.049 174.900 -0.010 0.000 0.977 105 G CA 0.511 45.606 45.100 -0.008 0.000 0.652 105 G HN 0.270 nan 8.290 nan 0.000 0.531 106 S N 1.098 116.790 115.700 -0.014 0.000 2.423 106 S HA 0.728 5.199 4.470 0.001 0.000 0.317 106 S C 0.722 175.304 174.600 -0.031 0.000 1.065 106 S CA 0.192 58.382 58.200 -0.017 0.000 1.111 106 S CB 1.330 64.521 63.200 -0.015 0.000 0.968 106 S HN 1.402 nan 8.310 nan 0.000 0.474 107 A N 3.038 125.837 122.820 -0.035 0.000 2.448 107 A HA 0.591 4.911 4.320 0.001 0.000 0.239 107 A C 0.614 178.140 177.584 -0.096 0.000 1.080 107 A CA -0.168 51.831 52.037 -0.063 0.000 0.779 107 A CB 0.350 19.315 19.000 -0.058 0.000 1.026 107 A HN 0.658 nan 8.150 nan 0.000 0.499 108 S N -1.217 114.395 115.700 -0.145 0.000 2.588 108 S HA 0.731 5.202 4.470 0.001 0.000 0.275 108 S C -0.799 173.622 174.600 -0.298 0.000 1.130 108 S CA 0.113 58.204 58.200 -0.181 0.000 0.855 108 S CB 1.388 64.518 63.200 -0.117 0.000 1.116 108 S HN 2.065 nan 8.310 nan 0.000 0.472 109 V N -0.069 119.643 119.914 -0.337 0.000 3.206 109 V HA 0.857 4.978 4.120 0.001 0.000 0.305 109 V C -1.187 174.771 176.094 -0.228 0.000 1.257 109 V CA -0.832 61.202 62.300 -0.444 0.000 1.057 109 V CB 1.321 32.541 31.823 -1.005 0.000 1.075 109 V HN 0.654 nan 8.190 nan 0.000 0.443 110 V N 0.841 120.658 119.914 -0.162 0.000 2.483 110 V HA 0.437 4.557 4.120 0.001 0.000 0.295 110 V C 0.286 176.391 176.094 0.019 0.000 1.035 110 V CA -0.358 61.912 62.300 -0.050 0.000 0.896 110 V CB 1.458 33.268 31.823 -0.022 0.000 0.986 110 V HN 1.245 nan 8.190 nan 0.000 0.447 111 C N 4.327 123.655 119.300 0.047 0.000 2.499 111 C HA 0.227 4.687 4.460 0.001 0.000 0.386 111 C C 1.877 176.917 174.990 0.082 0.000 1.293 111 C CA -0.294 58.780 59.018 0.092 0.000 1.884 111 C CB -0.271 27.514 27.740 0.074 0.000 2.509 111 C HN 1.020 nan 8.230 nan 0.000 0.566 112 E N 2.023 122.285 120.200 0.103 0.000 2.267 112 E HA -0.157 4.193 4.350 0.001 0.000 0.197 112 E C 0.920 177.564 176.600 0.072 0.000 0.998 112 E CA 1.747 58.196 56.400 0.080 0.000 0.830 112 E CB 0.270 30.018 29.700 0.079 0.000 0.751 112 E HN 0.776 nan 8.360 nan 0.000 0.491 113 D N -1.470 118.973 120.400 0.072 0.000 2.323 113 D HA -0.045 4.595 4.640 0.001 0.000 0.218 113 D C 1.805 178.147 176.300 0.070 0.000 0.973 113 D CA 0.704 54.751 54.000 0.078 0.000 0.890 113 D CB 0.032 40.872 40.800 0.067 0.000 1.011 113 D HN 0.293 nan 8.370 nan 0.000 0.499 114 C N -0.890 118.441 119.300 0.051 0.000 3.183 114 C HA 0.455 4.916 4.460 0.001 0.000 0.285 114 C C 0.902 175.915 174.990 0.039 0.000 1.313 114 C CA -0.556 58.488 59.018 0.044 0.000 1.711 114 C CB -0.248 27.509 27.740 0.029 0.000 2.135 114 C HN 0.022 nan 8.230 nan 0.000 0.651 115 K N 0.091 120.515 120.400 0.041 0.000 3.349 115 K HA -0.194 4.127 4.320 0.001 0.000 0.310 115 K C -0.110 176.503 176.600 0.021 0.000 1.267 115 K CA 1.292 57.599 56.287 0.033 0.000 0.920 115 K CB -1.733 30.786 32.500 0.032 0.000 1.240 115 K HN 0.789 nan 8.250 nan 0.000 0.453 116 K N 0.694 121.106 120.400 0.020 0.000 2.090 116 K HA 0.312 4.632 4.320 0.001 0.000 0.249 116 K C -0.003 176.598 176.600 0.001 0.000 0.995 116 K CA -0.926 55.367 56.287 0.010 0.000 0.914 116 K CB 0.600 33.106 32.500 0.011 0.000 1.057 116 K HN 0.032 nan 8.250 nan 0.000 0.462 117 N N 1.278 119.972 118.700 -0.010 0.000 2.472 117 N HA 0.207 4.948 4.740 0.001 0.000 0.277 117 N C -0.824 174.672 175.510 -0.022 0.000 1.081 117 N CA -0.267 52.766 53.050 -0.028 0.000 0.973 117 N CB 1.370 39.837 38.487 -0.034 0.000 1.105 117 N HN 0.310 nan 8.380 nan 0.000 0.470 118 V N -1.325 118.569 119.914 -0.033 0.000 2.876 118 V HA 0.539 4.659 4.120 0.001 0.000 0.312 118 V C 0.603 176.673 176.094 -0.040 0.000 1.085 118 V CA -1.385 60.907 62.300 -0.013 0.000 0.945 118 V CB 0.856 32.697 31.823 0.030 0.000 1.017 118 V HN 0.825 nan 8.190 nan 0.000 0.428 119 C N 1.978 121.269 119.300 -0.016 0.000 2.595 119 C HA 0.530 4.991 4.460 0.001 0.000 0.384 119 C C 2.334 177.330 174.990 0.011 0.000 1.289 119 C CA 0.573 59.576 59.018 -0.024 0.000 2.372 119 C CB 0.533 28.271 27.740 -0.004 0.000 2.593 119 C HN 1.315 nan 8.230 nan 0.000 0.639 120 T N -1.270 113.285 114.554 0.001 0.000 2.977 120 T HA -0.202 4.148 4.350 0.001 0.000 0.271 120 T C 1.486 176.298 174.700 0.188 0.000 1.105 120 T CA 1.735 63.914 62.100 0.132 0.000 1.116 120 T CB -0.383 68.551 68.868 0.110 0.000 0.878 120 T HN 0.922 nan 8.240 nan 0.000 0.509 121 K N 0.061 120.522 120.400 0.101 0.000 2.044 121 K HA 0.073 4.394 4.320 0.001 0.000 0.204 121 K C 1.453 178.102 176.600 0.082 0.000 1.049 121 K CA 1.029 57.365 56.287 0.081 0.000 0.945 121 K CB -0.262 32.266 32.500 0.047 0.000 0.724 121 K HN 0.377 nan 8.250 nan 0.000 0.440 122 C N 1.573 120.919 119.300 0.077 0.000 2.625 122 C HA 0.347 4.807 4.460 0.001 0.000 0.285 122 C C 0.822 175.875 174.990 0.105 0.000 1.279 122 C CA -0.498 58.562 59.018 0.069 0.000 1.698 122 C CB -0.788 26.979 27.740 0.045 0.000 1.821 122 C HN 0.487 nan 8.230 nan 0.000 0.600 123 G N -0.359 108.550 108.800 0.181 0.000 2.473 123 G HA2 0.609 4.569 3.960 0.001 0.000 0.321 123 G HA3 0.609 4.569 3.960 0.001 0.000 0.321 123 G C -1.351 173.689 174.900 0.233 0.000 1.200 123 G CA -0.072 45.203 45.100 0.291 0.000 0.963 123 G HN 0.032 nan 8.290 nan 0.000 0.483 124 V N 0.854 120.840 119.914 0.119 0.000 2.409 124 V HA 0.302 4.423 4.120 0.001 0.000 0.290 124 V C -0.007 175.810 176.094 -0.461 0.000 1.017 124 V CA -0.799 61.417 62.300 -0.139 0.000 0.841 124 V CB 1.427 33.198 31.823 -0.086 0.000 1.003 124 V HN 0.889 nan 8.190 nan 0.000 0.426 125 E N 3.731 123.365 120.200 -0.943 0.000 2.220 125 E HA 0.242 4.592 4.350 0.001 0.000 0.272 125 E C 0.265 176.521 176.600 -0.575 0.000 1.099 125 E CA -0.268 55.363 56.400 -1.282 0.000 0.907 125 E CB 0.676 29.567 29.700 -1.348 0.000 1.022 125 E HN 0.836 nan 8.360 nan 0.000 0.428 126 T N 1.493 115.799 114.554 -0.413 0.000 2.922 126 T HA 0.546 4.896 4.350 0.001 0.000 0.285 126 T C -0.197 174.397 174.700 -0.176 0.000 1.005 126 T CA -0.730 61.240 62.100 -0.217 0.000 1.061 126 T CB 1.514 70.304 68.868 -0.131 0.000 1.007 126 T HN 0.341 nan 8.240 nan 0.000 0.502 127 S N 1.491 117.120 115.700 -0.119 0.000 2.543 127 S HA 0.548 5.018 4.470 0.001 0.000 0.271 127 S C -0.687 173.879 174.600 -0.057 0.000 1.148 127 S CA -0.971 57.180 58.200 -0.082 0.000 0.914 127 S CB 1.754 64.904 63.200 -0.083 0.000 1.096 127 S HN 0.875 nan 8.310 nan 0.000 0.471 128 N N 1.541 120.217 118.700 -0.040 0.000 3.100 128 N HA 0.473 5.214 4.740 0.001 0.000 0.309 128 N C -0.786 174.710 175.510 -0.023 0.000 1.404 128 N CA -0.704 52.327 53.050 -0.033 0.000 0.727 128 N CB 0.507 38.976 38.487 -0.030 0.000 1.627 128 N HN 0.710 nan 8.380 nan 0.000 0.464 129 N N -0.337 118.353 118.700 -0.017 0.000 2.761 129 N HA 0.313 5.054 4.740 0.001 0.000 0.317 129 N C -1.375 174.134 175.510 -0.003 0.000 1.546 129 N CA -0.258 52.785 53.050 -0.010 0.000 1.015 129 N CB 0.196 38.676 38.487 -0.012 0.000 1.343 129 N HN 0.301 nan 8.380 nan 0.000 0.504 130 R N -1.434 119.067 120.500 0.002 0.000 2.560 130 R HA 0.427 4.768 4.340 0.001 0.000 0.267 130 R C -3.232 173.088 176.300 0.033 0.000 1.150 130 R CA -1.345 54.764 56.100 0.015 0.000 0.997 130 R CB 0.023 30.328 30.300 0.008 0.000 1.250 130 R HN -0.105 nan 8.270 nan 0.000 0.433 131 P HA -0.083 nan 4.420 nan 0.000 0.272 131 P C -0.622 176.776 177.300 0.163 0.000 1.243 131 P CA 0.308 63.460 63.100 0.087 0.000 0.803 131 P CB 0.162 31.907 31.700 0.076 0.000 0.974 132 H N -1.709 117.387 119.070 0.045 0.000 2.765 132 H HA -0.113 4.444 4.556 0.001 0.000 0.332 132 H C -1.810 173.563 175.328 0.074 0.000 1.180 132 H CA -0.770 55.318 56.048 0.066 0.000 1.142 132 H CB -0.662 29.131 29.762 0.053 0.000 1.576 132 H HN 0.235 nan 8.280 nan 0.000 0.420 133 P HA 0.121 nan 4.420 nan 0.000 0.272 133 P C 0.221 177.594 177.300 0.122 0.000 1.223 133 P CA 0.029 63.175 63.100 0.077 0.000 0.784 133 P CB 1.339 33.046 31.700 0.011 0.000 0.923 134 V N -0.662 119.274 119.914 0.037 0.000 2.567 134 V HA 0.476 4.597 4.120 0.001 0.000 0.289 134 V C -0.621 175.543 176.094 0.116 0.000 1.049 134 V CA -0.810 61.553 62.300 0.105 0.000 0.969 134 V CB 0.493 32.336 31.823 0.033 0.000 0.995 134 V HN 0.428 nan 8.190 nan 0.000 0.471 135 W N 3.354 124.660 121.300 0.010 0.000 2.516 135 W HA 0.831 5.492 4.660 0.001 0.000 0.343 135 W C -0.435 176.087 176.519 0.005 0.000 1.094 135 W CA -0.639 56.713 57.345 0.012 0.000 1.250 135 W CB 1.465 30.936 29.460 0.019 0.000 1.308 135 W HN 0.554 nan 8.180 nan 0.000 0.588 136 L N 3.511 124.863 121.223 0.216 0.000 2.431 136 L HA 0.403 4.743 4.340 0.001 0.000 0.266 136 L C 0.009 176.955 176.870 0.127 0.000 0.978 136 L CA -1.095 53.819 54.840 0.123 0.000 0.822 136 L CB 1.416 43.499 42.059 0.041 0.000 1.310 136 L HN 0.598 nan 8.230 nan 0.000 0.409 137 C N 0.784 120.140 119.300 0.093 0.000 2.656 137 C HA 0.219 4.680 4.460 0.001 0.000 0.391 137 C C 1.717 176.729 174.990 0.037 0.000 1.300 137 C CA -0.538 58.524 59.018 0.074 0.000 2.302 137 C CB 0.583 28.351 27.740 0.046 0.000 2.655 137 C HN 0.955 nan 8.230 nan 0.000 0.656 138 K N 0.869 121.287 120.400 0.031 0.000 2.103 138 K HA -0.119 4.201 4.320 0.001 0.000 0.207 138 K C 1.840 178.430 176.600 -0.016 0.000 1.048 138 K CA 1.947 58.238 56.287 0.007 0.000 0.930 138 K CB -0.207 32.299 32.500 0.010 0.000 0.716 138 K HN 0.744 nan 8.250 nan 0.000 0.444 139 I N 0.424 120.982 120.570 -0.020 0.000 2.226 139 I HA -0.332 3.838 4.170 0.001 0.000 0.245 139 I C 2.269 178.336 176.117 -0.084 0.000 1.100 139 I CA 0.923 62.197 61.300 -0.045 0.000 1.374 139 I CB -0.315 37.662 38.000 -0.037 0.000 1.057 139 I HN 0.243 nan 8.210 nan 0.000 0.413 140 C N 0.168 119.422 119.300 -0.075 0.000 2.448 140 C HA -0.054 4.406 4.460 0.001 0.000 0.280 140 C C 2.637 177.553 174.990 -0.123 0.000 1.398 140 C CA 0.047 58.991 59.018 -0.123 0.000 1.774 140 C CB -0.806 26.894 27.740 -0.067 0.000 1.888 140 C HN 0.495 nan 8.230 nan 0.000 0.519 141 L N 1.781 122.962 121.223 -0.069 0.000 2.056 141 L HA -0.047 4.293 4.340 0.001 0.000 0.207 141 L C 2.464 179.291 176.870 -0.071 0.000 1.078 141 L CA 2.162 56.969 54.840 -0.055 0.000 0.749 141 L CB -0.904 41.135 42.059 -0.034 0.000 0.901 141 L HN 0.211 nan 8.230 nan 0.000 0.433 142 E N -0.600 119.554 120.200 -0.076 0.000 2.106 142 E HA -0.263 4.088 4.350 0.001 0.000 0.192 142 E C 2.172 178.697 176.600 -0.125 0.000 0.984 142 E CA 1.323 57.681 56.400 -0.072 0.000 0.806 142 E CB -0.244 29.423 29.700 -0.056 0.000 0.750 142 E HN 0.611 nan 8.360 nan 0.000 0.458 143 Q N 0.669 120.335 119.800 -0.224 0.000 2.061 143 Q HA -0.141 4.200 4.340 0.001 0.000 0.204 143 Q C 2.112 177.804 176.000 -0.514 0.000 0.984 143 Q CA 2.110 57.638 55.803 -0.459 0.000 0.846 143 Q CB -0.134 28.226 28.738 -0.630 0.000 0.902 143 Q HN 0.229 nan 8.270 nan 0.000 0.421 144 R N -0.212 120.111 120.500 -0.295 0.000 2.096 144 R HA -0.115 4.226 4.340 0.001 0.000 0.235 144 R C 2.176 178.525 176.300 0.081 0.000 1.127 144 R CA 1.302 57.392 56.100 -0.016 0.000 0.968 144 R CB -0.190 30.133 30.300 0.037 0.000 0.861 144 R HN 0.322 nan 8.270 nan 0.000 0.440 145 E N 0.351 120.561 120.200 0.016 0.000 2.110 145 E HA -0.129 4.222 4.350 0.001 0.000 0.193 145 E C 2.114 178.776 176.600 0.104 0.000 0.988 145 E CA 1.007 57.438 56.400 0.051 0.000 0.804 145 E CB -0.115 29.597 29.700 0.019 0.000 0.745 145 E HN 0.151 nan 8.360 nan 0.000 0.458 146 V N -0.134 119.832 119.914 0.085 0.000 2.453 146 V HA -0.169 3.951 4.120 0.001 0.000 0.247 146 V C 1.959 178.251 176.094 0.330 0.000 1.048 146 V CA 1.116 63.516 62.300 0.166 0.000 1.049 146 V CB -0.520 31.372 31.823 0.115 0.000 0.672 146 V HN 0.288 nan 8.190 nan 0.000 0.457 147 W N 0.990 122.382 121.300 0.154 0.000 2.468 147 W HA -0.021 4.639 4.660 0.001 0.000 0.262 147 W C 2.248 178.923 176.519 0.260 0.000 1.241 147 W CA 0.828 58.271 57.345 0.163 0.000 1.232 147 W CB -0.421 29.132 29.460 0.156 0.000 1.124 147 W HN 0.306 nan 8.180 nan 0.000 0.597 148 K N -0.586 120.078 120.400 0.440 0.000 2.172 148 K HA 0.064 4.385 4.320 0.001 0.000 0.203 148 K C 1.968 178.770 176.600 0.337 0.000 1.040 148 K CA 0.289 56.796 56.287 0.366 0.000 0.974 148 K CB -0.190 32.384 32.500 0.124 0.000 0.857 148 K HN -0.097 nan 8.250 nan 0.000 0.464 149 R N 1.137 121.773 120.500 0.228 0.000 2.241 149 R HA -0.059 4.282 4.340 0.001 0.000 0.224 149 R C 2.155 178.572 176.300 0.195 0.000 1.101 149 R CA 1.576 57.784 56.100 0.181 0.000 0.995 149 R CB -0.068 30.311 30.300 0.133 0.000 0.870 149 R HN 0.209 nan 8.270 nan 0.000 0.463 150 S N -1.622 114.213 115.700 0.225 0.000 2.517 150 S HA 0.163 4.634 4.470 0.001 0.000 0.214 150 S C 1.434 176.094 174.600 0.100 0.000 0.991 150 S CA 0.297 58.606 58.200 0.183 0.000 0.906 150 S CB 0.994 64.345 63.200 0.252 0.000 0.789 150 S HN 0.425 nan 8.310 nan 0.000 0.513 151 G N 0.929 109.820 108.800 0.152 0.000 2.176 151 G HA2 -0.256 3.705 3.960 0.001 0.000 0.253 151 G HA3 -0.256 3.705 3.960 0.001 0.000 0.253 151 G C 1.022 175.803 174.900 -0.197 0.000 0.979 151 G CA 0.142 45.239 45.100 -0.005 0.000 0.641 151 G HN 1.232 nan 8.290 nan 0.000 0.530 152 A N 0.944 123.635 122.820 -0.215 0.000 2.070 152 A HA 0.115 4.435 4.320 0.001 0.000 0.220 152 A C 2.059 179.464 177.584 -0.298 0.000 1.159 152 A CA 1.948 53.754 52.037 -0.385 0.000 0.656 152 A CB -0.913 17.667 19.000 -0.700 0.000 0.800 152 A HN 1.421 nan 8.150 nan 0.000 0.453 153 W N -1.452 119.779 121.300 -0.115 0.000 2.364 153 W HA -0.181 4.480 4.660 0.001 0.000 0.281 153 W C 1.557 178.010 176.519 -0.109 0.000 1.219 153 W CA 0.979 58.234 57.345 -0.150 0.000 1.220 153 W CB -0.980 28.461 29.460 -0.032 0.000 1.127 153 W HN 0.325 nan 8.180 nan 0.000 0.556 154 F N 1.564 120.632 119.950 -1.470 0.000 2.094 154 F HA 0.028 4.555 4.527 0.001 0.000 0.291 154 F C 1.884 177.125 175.800 -0.932 0.000 1.109 154 F CA 1.181 58.235 58.000 -1.578 0.000 1.221 154 F CB -1.076 36.703 39.000 -2.034 0.000 1.014 154 F HN -0.275 nan 8.300 nan 0.000 0.473 155 F N 0.867 120.505 119.950 -0.521 0.000 2.811 155 F HA 0.183 4.711 4.527 0.000 0.000 0.301 155 F C 1.066 176.652 175.800 -0.357 0.000 1.151 155 F CA 0.261 57.994 58.000 -0.446 0.000 1.412 155 F CB -0.928 37.913 39.000 -0.265 0.000 1.113 155 F HN -0.087 nan 8.300 nan 0.000 0.579 156 K N 0.227 120.479 120.400 -0.247 0.000 3.088 156 K HA -0.153 4.168 4.320 0.001 0.000 0.273 156 K C 0.534 177.031 176.600 -0.172 0.000 1.111 156 K CA 0.442 56.583 56.287 -0.245 0.000 0.803 156 K CB -1.855 30.522 32.500 -0.205 0.000 1.226 156 K HN 0.647 nan 8.250 nan 0.000 0.485 157 G N -0.601 108.111 108.800 -0.147 0.000 2.315 157 G HA2 0.386 4.347 3.960 0.001 0.000 0.294 157 G HA3 0.386 4.347 3.960 0.001 0.000 0.294 157 G C -1.802 173.009 174.900 -0.147 0.000 1.300 157 G CA -1.182 43.886 45.100 -0.053 0.000 0.843 157 G HN 0.013 nan 8.290 nan 0.000 0.527 158 F N 2.812 122.754 119.950 -0.013 0.000 2.350 158 F HA 0.501 5.028 4.527 0.000 0.000 0.365 158 F C -0.947 174.763 175.800 -0.149 0.000 1.122 158 F CA -1.370 56.586 58.000 -0.073 0.000 1.139 158 F CB 1.218 40.203 39.000 -0.024 0.000 1.220 158 F HN 0.273 nan 8.300 nan 0.000 0.499 159 P HA 0.418 nan 4.420 nan 0.000 0.279 159 P C -1.440 175.761 177.300 -0.166 0.000 1.276 159 P CA -0.815 62.139 63.100 -0.242 0.000 0.801 159 P CB 1.457 32.833 31.700 -0.539 0.000 1.127 160 K N 0.728 121.053 120.400 -0.125 0.000 2.616 160 K HA 0.244 4.565 4.320 0.001 0.000 0.241 160 K C -0.475 176.081 176.600 -0.073 0.000 0.961 160 K CA -0.247 55.993 56.287 -0.079 0.000 0.942 160 K CB 1.605 34.079 32.500 -0.042 0.000 1.153 160 K HN 0.326 nan 8.250 nan 0.000 0.452 161 Q N 2.196 121.949 119.800 -0.078 0.000 2.678 161 Q HA 0.130 4.471 4.340 0.001 0.000 0.222 161 Q C -0.285 175.698 176.000 -0.030 0.000 1.281 161 Q CA -0.328 55.444 55.803 -0.051 0.000 0.994 161 Q CB 0.531 29.239 28.738 -0.050 0.000 1.452 161 Q HN 0.282 nan 8.270 nan 0.000 0.570 162 V N 4.324 124.224 119.914 -0.023 0.000 2.276 162 V HA 0.064 4.185 4.120 0.001 0.000 0.249 162 V C -0.157 175.931 176.094 -0.010 0.000 1.160 162 V CA -0.032 62.259 62.300 -0.015 0.000 1.042 162 V CB 0.057 31.872 31.823 -0.014 0.000 1.224 162 V HN 0.581 nan 8.190 nan 0.000 0.496 163 L N 7.621 128.840 121.223 -0.008 0.000 2.504 163 L HA 0.415 4.756 4.340 0.001 0.000 0.249 163 L C -1.452 175.416 176.870 -0.003 0.000 1.120 163 L CA -1.505 53.332 54.840 -0.004 0.000 0.997 163 L CB 0.358 42.416 42.059 -0.002 0.000 1.349 163 L HN 0.413 nan 8.230 nan 0.000 0.439 164 P HA 0.034 nan 4.420 nan 0.000 0.273 164 P C -0.562 176.738 177.300 -0.001 0.000 1.258 164 P CA -0.289 62.810 63.100 -0.002 0.000 0.802 164 P CB 0.975 32.673 31.700 -0.003 0.000 1.040 165 Q N 0.617 120.417 119.800 -0.001 0.000 2.303 165 Q HA 0.349 4.690 4.340 0.001 0.000 0.257 165 Q C -1.493 174.507 176.000 -0.000 0.000 0.941 165 Q CA -1.611 54.191 55.803 -0.000 0.000 0.931 165 Q CB 0.510 29.248 28.738 -0.000 0.000 1.215 165 Q HN 0.431 nan 8.270 nan 0.000 0.437 166 P HA 0.000 nan 4.420 nan 0.000 0.216 166 P CA 0.000 63.100 63.100 0.000 0.000 0.800 166 P CB 0.000 31.700 31.700 0.000 0.000 0.726