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 3fb7_1_C DATA FIRST_RESID 26 DATA SEQUENCE WRAAGAATVL LVIVLLAGSY LAVLAERGAP GAQLITYPRA LWWSVETATT DATA SEQUENCE VGYGDLYPVT LWGRCVAVVV MVAGITSFGL VTAALATWF 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 26 W HA 0.000 nan 4.660 nan 0.000 0.303 26 W C 0.000 176.509 176.519 -0.017 0.000 1.175 26 W CA 0.000 57.334 57.345 -0.018 0.000 1.226 26 W CB 0.000 29.450 29.460 -0.017 0.000 1.126 27 R N 0.062 120.554 120.500 -0.014 0.000 2.105 27 R HA 0.540 4.880 4.340 0.000 0.000 0.214 27 R C 2.501 178.793 176.300 -0.013 0.000 1.091 27 R CA 2.265 58.358 56.100 -0.012 0.000 1.007 27 R CB -1.050 29.244 30.300 -0.010 0.000 0.912 27 R HN 1.363 nan 8.270 nan 0.000 0.450 28 A N 0.789 123.601 122.820 -0.013 0.000 1.930 28 A HA 0.331 4.651 4.320 0.000 0.000 0.217 28 A C 2.653 180.227 177.584 -0.017 0.000 1.175 28 A CA 1.868 53.898 52.037 -0.013 0.000 0.627 28 A CB -0.580 18.413 19.000 -0.012 0.000 0.815 28 A HN 0.811 nan 8.150 nan 0.000 0.443 29 A N -0.788 122.019 122.820 -0.022 0.000 1.859 29 A HA 0.344 4.664 4.320 0.000 0.000 0.212 29 A C 2.419 179.982 177.584 -0.034 0.000 1.238 29 A CA 1.301 53.319 52.037 -0.031 0.000 0.613 29 A CB -1.494 17.483 19.000 -0.037 0.000 0.904 29 A HN 0.810 nan 8.150 nan 0.000 0.457 30 G N -0.136 108.645 108.800 -0.032 0.000 2.532 30 G HA2 -0.079 3.881 3.960 0.000 0.000 0.222 30 G HA3 -0.079 3.881 3.960 0.000 0.000 0.222 30 G C 1.498 176.384 174.900 -0.024 0.000 1.102 30 G CA 1.588 46.670 45.100 -0.031 0.000 0.742 30 G HN 0.840 nan 8.290 nan 0.000 0.577 31 A N 0.741 123.550 122.820 -0.019 0.000 2.014 31 A HA 0.419 4.739 4.320 0.000 0.000 0.218 31 A C 2.772 180.350 177.584 -0.011 0.000 1.163 31 A CA 1.782 53.812 52.037 -0.013 0.000 0.652 31 A CB -0.518 18.476 19.000 -0.010 0.000 0.808 31 A HN 0.731 nan 8.150 nan 0.000 0.449 32 A N -0.633 122.177 122.820 -0.016 0.000 1.933 32 A HA -0.098 4.222 4.320 0.000 0.000 0.218 32 A C 2.232 179.810 177.584 -0.010 0.000 1.175 32 A CA 2.223 54.253 52.037 -0.012 0.000 0.628 32 A CB -1.338 17.649 19.000 -0.022 0.000 0.814 32 A HN 0.406 nan 8.150 nan 0.000 0.444 33 T N -0.084 114.456 114.554 -0.023 0.000 2.760 33 T HA -0.174 4.176 4.350 0.000 0.000 0.269 33 T C 1.823 176.525 174.700 0.003 0.000 1.047 33 T CA 1.621 63.710 62.100 -0.018 0.000 1.139 33 T CB -0.535 68.317 68.868 -0.026 0.000 0.855 33 T HN 0.205 nan 8.240 nan 0.000 0.471 34 V N 1.311 121.225 119.914 0.001 0.000 2.216 34 V HA -0.143 3.977 4.120 0.000 0.000 0.243 34 V C 2.379 178.481 176.094 0.013 0.000 1.044 34 V CA 1.710 64.014 62.300 0.006 0.000 0.995 34 V CB -0.864 30.960 31.823 0.002 0.000 0.633 34 V HN 0.333 nan 8.190 nan 0.000 0.446 35 L N -0.357 120.873 121.223 0.012 0.000 2.034 35 L HA -0.246 4.094 4.340 0.000 0.000 0.217 35 L C 2.256 179.142 176.870 0.027 0.000 1.077 35 L CA 2.206 57.056 54.840 0.017 0.000 0.769 35 L CB -0.712 41.357 42.059 0.016 0.000 0.890 35 L HN 0.338 nan 8.230 nan 0.000 0.435 36 L N -1.179 120.065 121.223 0.035 0.000 1.989 36 L HA -0.198 4.143 4.340 0.000 0.000 0.211 36 L C 2.372 179.271 176.870 0.048 0.000 1.071 36 L CA 2.136 57.009 54.840 0.055 0.000 0.749 36 L CB -0.699 41.410 42.059 0.085 0.000 0.890 36 L HN 0.163 nan 8.230 nan 0.000 0.431 37 V N -0.105 119.834 119.914 0.042 0.000 2.594 37 V HA -0.260 3.860 4.120 0.000 0.000 0.253 37 V C 2.454 178.569 176.094 0.036 0.000 1.069 37 V CA 1.302 63.626 62.300 0.041 0.000 1.082 37 V CB -0.799 31.044 31.823 0.035 0.000 0.680 37 V HN 0.377 nan 8.190 nan 0.000 0.469 38 I N 0.129 120.717 120.570 0.029 0.000 2.233 38 I HA -0.123 4.047 4.170 0.000 0.000 0.243 38 I C 2.493 178.632 176.117 0.036 0.000 1.093 38 I CA 1.285 62.600 61.300 0.025 0.000 1.380 38 I CB -1.342 36.669 38.000 0.017 0.000 1.067 38 I HN 0.188 nan 8.210 nan 0.000 0.413 39 V N 1.370 121.305 119.914 0.036 0.000 2.233 39 V HA -0.275 3.845 4.120 0.000 0.000 0.247 39 V C 2.714 178.837 176.094 0.048 0.000 1.050 39 V CA 1.603 63.927 62.300 0.040 0.000 1.010 39 V CB -0.875 30.962 31.823 0.023 0.000 0.637 39 V HN 0.296 nan 8.190 nan 0.000 0.444 40 L N -0.769 120.475 121.223 0.036 0.000 1.997 40 L HA -0.269 4.071 4.340 0.000 0.000 0.216 40 L C 2.506 179.432 176.870 0.092 0.000 1.074 40 L CA 1.799 56.664 54.840 0.041 0.000 0.763 40 L CB -0.677 41.406 42.059 0.041 0.000 0.890 40 L HN 0.306 nan 8.230 nan 0.000 0.434 41 L N -0.636 120.638 121.223 0.086 0.000 1.961 41 L HA -0.206 4.134 4.340 0.000 0.000 0.210 41 L C 2.908 179.859 176.870 0.135 0.000 1.072 41 L CA 1.362 56.262 54.840 0.100 0.000 0.749 41 L CB -0.755 41.337 42.059 0.054 0.000 0.889 41 L HN 0.244 nan 8.230 nan 0.000 0.432 42 A N 0.226 123.109 122.820 0.105 0.000 1.917 42 A HA -0.219 4.101 4.320 0.000 0.000 0.219 42 A C 2.353 180.068 177.584 0.219 0.000 1.182 42 A CA 2.054 54.173 52.037 0.137 0.000 0.633 42 A CB -1.486 17.570 19.000 0.092 0.000 0.819 42 A HN 0.524 nan 8.150 nan 0.000 0.448 43 G N -0.894 108.022 108.800 0.195 0.000 2.440 43 G HA2 -0.159 3.801 3.960 0.000 0.000 0.218 43 G HA3 -0.159 3.801 3.960 0.000 0.000 0.218 43 G C 1.828 176.935 174.900 0.345 0.000 1.154 43 G CA 1.353 46.605 45.100 0.253 0.000 0.767 43 G HN 0.513 nan 8.290 nan 0.000 0.552 44 S N -0.237 115.660 115.700 0.329 0.000 2.356 44 S HA -0.156 4.314 4.470 0.000 0.000 0.223 44 S C 1.965 176.798 174.600 0.388 0.000 1.032 44 S CA 1.330 59.750 58.200 0.368 0.000 1.005 44 S CB -0.511 62.895 63.200 0.343 0.000 0.867 44 S HN 0.516 nan 8.310 nan 0.000 0.449 45 Y N 2.198 122.662 120.300 0.274 0.000 2.097 45 Y HA -0.123 4.427 4.550 -0.000 0.000 0.282 45 Y C 1.998 178.044 175.900 0.244 0.000 1.152 45 Y CA 1.428 59.712 58.100 0.307 0.000 1.136 45 Y CB -0.511 38.019 38.460 0.117 0.000 0.975 45 Y HN 0.120 nan 8.280 nan 0.000 0.498 46 L N -0.357 121.025 121.223 0.266 0.000 2.046 46 L HA -0.232 4.108 4.340 0.000 0.000 0.208 46 L C 2.788 179.695 176.870 0.061 0.000 1.077 46 L CA 1.110 56.032 54.840 0.137 0.000 0.747 46 L CB -1.011 41.173 42.059 0.209 0.000 0.896 46 L HN 0.374 nan 8.230 nan 0.000 0.432 47 A N -0.213 122.670 122.820 0.105 0.000 1.851 47 A HA -0.189 4.131 4.320 0.000 0.000 0.216 47 A C 2.340 179.859 177.584 -0.109 0.000 1.195 47 A CA 2.057 54.089 52.037 -0.008 0.000 0.622 47 A CB -1.011 17.968 19.000 -0.035 0.000 0.831 47 A HN 0.168 nan 8.150 nan 0.000 0.444 48 V N -0.432 119.413 119.914 -0.116 0.000 2.332 48 V HA -0.253 3.867 4.120 0.000 0.000 0.248 48 V C 2.525 178.493 176.094 -0.210 0.000 1.055 48 V CA 2.078 64.239 62.300 -0.231 0.000 1.038 48 V CB -0.763 30.800 31.823 -0.435 0.000 0.651 48 V HN 0.559 nan 8.190 nan 0.000 0.450 49 L N 0.409 121.512 121.223 -0.199 0.000 2.017 49 L HA -0.111 4.229 4.340 0.000 0.000 0.208 49 L C 2.451 179.259 176.870 -0.103 0.000 1.073 49 L CA 2.406 57.132 54.840 -0.189 0.000 0.745 49 L CB -0.886 41.024 42.059 -0.249 0.000 0.894 49 L HN 0.253 nan 8.230 nan 0.000 0.432 50 A N -1.291 121.495 122.820 -0.057 0.000 1.898 50 A HA -0.130 4.190 4.320 0.000 0.000 0.216 50 A C 2.156 179.733 177.584 -0.012 0.000 1.181 50 A CA 1.455 53.501 52.037 0.014 0.000 0.620 50 A CB -0.435 18.616 19.000 0.085 0.000 0.819 50 A HN 0.477 nan 8.150 nan 0.000 0.442 51 E N 0.246 120.398 120.200 -0.080 0.000 2.112 51 E HA -0.029 4.321 4.350 0.000 0.000 0.190 51 E C 0.706 177.244 176.600 -0.104 0.000 0.979 51 E CA 0.147 56.481 56.400 -0.110 0.000 0.814 51 E CB -0.195 29.393 29.700 -0.187 0.000 0.762 51 E HN 0.511 nan 8.360 nan 0.000 0.460 52 R N -0.300 120.130 120.500 -0.115 0.000 2.756 52 R HA 0.135 4.475 4.340 0.000 0.000 0.264 52 R C 1.170 177.430 176.300 -0.067 0.000 1.026 52 R CA 0.913 56.951 56.100 -0.103 0.000 1.121 52 R CB 0.171 30.402 30.300 -0.116 0.000 0.999 52 R HN 0.323 nan 8.270 nan 0.000 0.449 53 G N -0.035 108.731 108.800 -0.057 0.000 2.253 53 G HA2 -0.316 3.644 3.960 0.000 0.000 0.251 53 G HA3 -0.316 3.644 3.960 0.000 0.000 0.251 53 G C 0.012 174.893 174.900 -0.031 0.000 0.998 53 G CA 0.080 45.158 45.100 -0.037 0.000 0.621 53 G HN 0.840 nan 8.290 nan 0.000 0.524 54 A N 1.329 124.123 122.820 -0.042 0.000 2.294 54 A HA 0.721 5.041 4.320 0.000 0.000 0.316 54 A C -1.943 175.611 177.584 -0.050 0.000 1.359 54 A CA -1.196 50.818 52.037 -0.039 0.000 0.956 54 A CB 0.513 19.487 19.000 -0.042 0.000 1.155 54 A HN 0.132 nan 8.150 nan 0.000 0.544 55 P HA 0.196 nan 4.420 nan 0.000 0.258 55 P C 1.180 178.451 177.300 -0.048 0.000 1.172 55 P CA 2.088 65.165 63.100 -0.039 0.000 0.762 55 P CB 0.566 32.249 31.700 -0.027 0.000 0.764 56 G N 2.575 111.340 108.800 -0.058 0.000 2.234 56 G HA2 -0.212 3.748 3.960 0.000 0.000 0.235 56 G HA3 -0.212 3.748 3.960 0.000 0.000 0.235 56 G C 0.475 175.311 174.900 -0.106 0.000 0.997 56 G CA -0.093 44.966 45.100 -0.069 0.000 0.623 56 G HN 0.846 nan 8.290 nan 0.000 0.514 57 A N 0.254 123.005 122.820 -0.115 0.000 2.546 57 A HA 0.529 4.849 4.320 0.000 0.000 0.243 57 A C 1.086 178.563 177.584 -0.177 0.000 1.063 57 A CA 1.362 53.301 52.037 -0.162 0.000 0.757 57 A CB 0.181 19.092 19.000 -0.148 0.000 0.991 57 A HN 0.531 nan 8.150 nan 0.000 0.503 58 Q N 1.064 120.724 119.800 -0.233 0.000 2.247 58 Q HA 0.134 4.474 4.340 0.000 0.000 0.211 58 Q C -0.233 175.641 176.000 -0.210 0.000 0.861 58 Q CA -0.164 55.519 55.803 -0.200 0.000 0.949 58 Q CB 0.362 28.978 28.738 -0.203 0.000 1.115 58 Q HN 0.632 nan 8.270 nan 0.000 0.507 59 L N 2.011 123.068 121.223 -0.277 0.000 2.990 59 L HA 0.214 4.554 4.340 0.000 0.000 0.231 59 L C 0.520 177.235 176.870 -0.258 0.000 1.341 59 L CA 0.316 54.966 54.840 -0.316 0.000 1.208 59 L CB -0.053 41.694 42.059 -0.520 0.000 1.571 59 L HN 0.154 nan 8.230 nan 0.000 0.453 60 I N -2.096 118.349 120.570 -0.207 0.000 3.927 60 I HA 0.365 4.535 4.170 0.000 0.000 0.332 60 I C -0.101 175.857 176.117 -0.265 0.000 1.485 60 I CA -0.085 61.081 61.300 -0.222 0.000 1.131 60 I CB 0.129 38.023 38.000 -0.177 0.000 1.092 60 I HN 0.300 nan 8.210 nan 0.000 0.410 61 T N -4.094 110.313 114.554 -0.244 0.000 2.952 61 T HA 0.427 4.777 4.350 0.000 0.000 0.305 61 T C 0.396 174.973 174.700 -0.204 0.000 1.064 61 T CA -0.531 61.407 62.100 -0.270 0.000 1.008 61 T CB 1.398 70.200 68.868 -0.111 0.000 1.078 61 T HN 0.191 nan 8.240 nan 0.000 0.459 62 Y N 1.668 121.996 120.300 0.047 0.000 2.040 62 Y HA -0.115 4.435 4.550 -0.000 0.000 0.275 62 Y C -0.611 175.359 175.900 0.117 0.000 1.171 62 Y CA 1.966 60.118 58.100 0.087 0.000 1.123 62 Y CB -2.001 36.517 38.460 0.097 0.000 0.963 62 Y HN 0.523 nan 8.280 nan 0.000 0.493 63 P HA -0.268 nan 4.420 nan 0.000 0.208 63 P C 1.185 178.625 177.300 0.234 0.000 1.180 63 P CA 2.699 65.922 63.100 0.206 0.000 0.935 63 P CB -0.222 31.563 31.700 0.142 0.000 0.785 64 R N -0.090 120.530 120.500 0.200 0.000 2.159 64 R HA -0.078 4.262 4.340 0.000 0.000 0.237 64 R C 2.082 178.582 176.300 0.333 0.000 1.131 64 R CA 1.712 57.984 56.100 0.287 0.000 0.982 64 R CB -1.557 28.863 30.300 0.199 0.000 0.868 64 R HN 0.071 nan 8.270 nan 0.000 0.453 65 A N 1.643 124.603 122.820 0.235 0.000 1.978 65 A HA -0.124 4.196 4.320 0.000 0.000 0.220 65 A C 2.128 179.955 177.584 0.405 0.000 1.170 65 A CA 1.290 53.482 52.037 0.258 0.000 0.636 65 A CB -0.333 18.769 19.000 0.172 0.000 0.810 65 A HN 0.374 nan 8.150 nan 0.000 0.448 66 L N -1.193 120.237 121.223 0.346 0.000 2.131 66 L HA -0.010 4.330 4.340 0.000 0.000 0.206 66 L C 2.201 179.248 176.870 0.294 0.000 1.087 66 L CA 1.675 56.694 54.840 0.299 0.000 0.767 66 L CB -0.673 41.540 42.059 0.257 0.000 0.917 66 L HN 0.688 nan 8.230 nan 0.000 0.441 67 W N -0.700 120.712 121.300 0.187 0.000 2.342 67 W HA -0.303 4.357 4.660 0.000 0.000 0.297 67 W C 2.103 178.733 176.519 0.186 0.000 1.213 67 W CA 1.429 58.871 57.345 0.162 0.000 1.251 67 W CB -0.655 28.899 29.460 0.158 0.000 1.136 67 W HN 0.471 nan 8.180 nan 0.000 0.526 68 W N 2.737 123.968 121.300 -0.115 0.000 2.353 68 W HA -0.263 4.397 4.660 -0.000 0.000 0.319 68 W C 2.970 179.361 176.519 -0.214 0.000 1.207 68 W CA 3.745 60.961 57.345 -0.215 0.000 1.291 68 W CB -0.901 28.543 29.460 -0.027 0.000 1.159 68 W HN -0.061 nan 8.180 nan 0.000 0.478 69 S N 0.022 115.553 115.700 -0.280 0.000 2.387 69 S HA -0.260 4.210 4.470 0.000 0.000 0.230 69 S C 1.831 176.143 174.600 -0.482 0.000 1.035 69 S CA 1.811 59.677 58.200 -0.556 0.000 1.014 69 S CB -1.282 61.849 63.200 -0.115 0.000 0.836 69 S HN 0.174 nan 8.310 nan 0.000 0.466 70 V N 3.548 123.259 119.914 -0.339 0.000 2.358 70 V HA -0.166 3.954 4.120 0.000 0.000 0.246 70 V C 2.824 178.615 176.094 -0.505 0.000 1.047 70 V CA 2.046 64.155 62.300 -0.319 0.000 1.035 70 V CB -0.854 30.874 31.823 -0.159 0.000 0.658 70 V HN 0.823 nan 8.190 nan 0.000 0.452 71 E N -0.638 119.136 120.200 -0.711 0.000 2.427 71 E HA -0.129 4.221 4.350 0.000 0.000 0.196 71 E C 1.776 178.001 176.600 -0.625 0.000 1.028 71 E CA 1.392 57.359 56.400 -0.722 0.000 0.864 71 E CB -0.287 28.898 29.700 -0.858 0.000 0.813 71 E HN 0.534 nan 8.360 nan 0.000 0.514 72 T N 0.756 114.883 114.554 -0.711 0.000 2.939 72 T HA 0.132 4.482 4.350 0.000 0.000 0.254 72 T C 2.051 176.443 174.700 -0.513 0.000 1.041 72 T CA 0.815 62.521 62.100 -0.656 0.000 1.142 72 T CB -0.039 68.257 68.868 -0.953 0.000 0.874 72 T HN 0.349 nan 8.240 nan 0.000 0.452 73 A N 2.195 124.708 122.820 -0.511 0.000 1.902 73 A HA -0.121 4.199 4.320 0.000 0.000 0.217 73 A C 2.552 179.762 177.584 -0.622 0.000 1.181 73 A CA 2.184 53.952 52.037 -0.448 0.000 0.623 73 A CB -1.254 17.534 19.000 -0.353 0.000 0.818 73 A HN 0.600 nan 8.150 nan 0.000 0.443 74 T N -2.846 111.278 114.554 -0.717 0.000 3.055 74 T HA 0.035 4.385 4.350 0.000 0.000 0.265 74 T C 1.161 175.546 174.700 -0.525 0.000 1.111 74 T CA 1.757 63.356 62.100 -0.834 0.000 1.118 74 T CB -1.009 67.494 68.868 -0.609 0.000 0.909 74 T HN 1.582 nan 8.240 nan 0.000 0.501 75 T N -0.662 113.619 114.554 -0.454 0.000 4.331 75 T HA -0.246 4.104 4.350 0.000 0.000 0.323 75 T C 1.095 175.590 174.700 -0.342 0.000 0.836 75 T CA 0.609 62.501 62.100 -0.348 0.000 1.985 75 T CB -2.861 65.852 68.868 -0.259 0.000 1.919 75 T HN 0.398 nan 8.240 nan 0.000 0.905 76 V N 0.828 120.484 119.914 -0.430 0.000 2.282 76 V HA 0.144 4.264 4.120 0.000 0.000 0.249 76 V C 2.369 178.164 176.094 -0.497 0.000 1.057 76 V CA 1.869 63.877 62.300 -0.488 0.000 1.032 76 V CB -1.713 29.662 31.823 -0.746 0.000 0.645 76 V HN 2.251 nan 8.190 nan 0.000 0.447 77 G N -1.258 107.244 108.800 -0.495 0.000 2.883 77 G HA2 -0.265 3.695 3.960 0.000 0.000 0.219 77 G HA3 -0.265 3.695 3.960 0.000 0.000 0.219 77 G C -0.254 174.498 174.900 -0.247 0.000 0.908 77 G CA 0.448 45.369 45.100 -0.298 0.000 0.978 77 G HN 0.467 nan 8.290 nan 0.000 0.365 78 Y N 0.629 120.943 120.300 0.023 0.000 2.594 78 Y HA 0.374 4.924 4.550 0.000 0.000 0.283 78 Y C 2.324 178.278 175.900 0.090 0.000 1.140 78 Y CA 0.321 58.467 58.100 0.076 0.000 1.261 78 Y CB 0.684 39.230 38.460 0.144 0.000 1.358 78 Y HN 1.553 nan 8.280 nan 0.000 0.513 79 G N 1.050 110.028 108.800 0.296 0.000 2.131 79 G HA2 -0.246 3.714 3.960 0.000 0.000 0.201 79 G HA3 -0.246 3.714 3.960 0.000 0.000 0.201 79 G C 0.368 175.477 174.900 0.348 0.000 1.000 79 G CA 0.442 45.699 45.100 0.262 0.000 0.680 79 G HN 0.507 nan 8.290 nan 0.000 0.514 80 D N -0.318 120.300 120.400 0.364 0.000 2.348 80 D HA 0.175 4.815 4.640 0.000 0.000 0.211 80 D C 0.933 177.395 176.300 0.271 0.000 0.998 80 D CA 0.450 54.629 54.000 0.299 0.000 0.873 80 D CB 0.496 41.474 40.800 0.297 0.000 0.925 80 D HN 0.516 nan 8.370 nan 0.000 0.524 81 L N -0.014 121.417 121.223 0.346 0.000 2.545 81 L HA 0.444 4.784 4.340 0.000 0.000 0.258 81 L C -1.523 175.531 176.870 0.306 0.000 0.942 81 L CA -1.247 53.703 54.840 0.183 0.000 0.855 81 L CB 2.184 44.373 42.059 0.217 0.000 1.374 81 L HN 0.058 nan 8.230 nan 0.000 0.411 82 Y N 1.315 121.574 120.300 -0.068 0.000 2.702 82 Y HA 0.694 5.244 4.550 0.000 0.000 0.336 82 Y C -3.132 172.622 175.900 -0.243 0.000 1.203 82 Y CA -2.100 55.956 58.100 -0.074 0.000 1.072 82 Y CB 0.713 39.236 38.460 0.105 0.000 1.327 82 Y HN 0.254 nan 8.280 nan 0.000 0.456 83 P HA 0.265 nan 4.420 nan 0.000 0.277 83 P C 0.192 177.507 177.300 0.025 0.000 1.240 83 P CA -0.257 62.765 63.100 -0.130 0.000 0.798 83 P CB 2.550 34.198 31.700 -0.088 0.000 0.979 84 V N -1.152 118.732 119.914 -0.051 0.000 3.359 84 V HA 0.102 4.222 4.120 0.000 0.000 0.245 84 V C 1.273 177.357 176.094 -0.016 0.000 1.247 84 V CA 0.850 63.148 62.300 -0.003 0.000 1.145 84 V CB -0.947 30.852 31.823 -0.039 0.000 0.906 84 V HN 0.650 nan 8.190 nan 0.000 0.464 85 T N -0.665 113.869 114.554 -0.033 0.000 2.726 85 T HA 0.311 4.661 4.350 0.000 0.000 0.294 85 T C 1.011 175.681 174.700 -0.050 0.000 1.013 85 T CA 0.573 62.660 62.100 -0.022 0.000 0.996 85 T CB 1.386 70.263 68.868 0.015 0.000 1.016 85 T HN 0.254 nan 8.240 nan 0.000 0.529 86 L N -0.558 120.597 121.223 -0.113 0.000 2.068 86 L HA 0.298 4.638 4.340 0.000 0.000 0.204 86 L C 2.263 178.937 176.870 -0.328 0.000 1.076 86 L CA 0.994 55.672 54.840 -0.270 0.000 0.753 86 L CB -1.371 40.424 42.059 -0.440 0.000 0.910 86 L HN 0.834 nan 8.230 nan 0.000 0.439 87 W N 0.365 121.668 121.300 0.005 0.000 2.402 87 W HA 0.045 4.705 4.660 0.000 0.000 0.286 87 W C 2.468 178.998 176.519 0.018 0.000 1.221 87 W CA 1.132 58.485 57.345 0.013 0.000 1.257 87 W CB -0.883 28.581 29.460 0.006 0.000 1.120 87 W HN 0.316 nan 8.180 nan 0.000 0.551 88 G N 0.689 109.573 108.800 0.140 0.000 2.440 88 G HA2 -0.269 3.691 3.960 0.000 0.000 0.218 88 G HA3 -0.269 3.691 3.960 0.000 0.000 0.218 88 G C 1.541 176.495 174.900 0.090 0.000 1.154 88 G CA 0.945 46.084 45.100 0.065 0.000 0.767 88 G HN 0.225 nan 8.290 nan 0.000 0.552 89 R N -0.787 119.745 120.500 0.053 0.000 2.148 89 R HA 0.025 4.365 4.340 0.000 0.000 0.223 89 R C 2.618 178.964 176.300 0.076 0.000 1.088 89 R CA 0.867 57.008 56.100 0.068 0.000 0.985 89 R CB -0.473 29.831 30.300 0.007 0.000 0.880 89 R HN 0.391 nan 8.270 nan 0.000 0.451 90 C N -0.151 119.185 119.300 0.061 0.000 2.473 90 C HA -0.050 4.410 4.460 0.000 0.000 0.279 90 C C 2.647 177.736 174.990 0.165 0.000 1.250 90 C CA 0.397 59.472 59.018 0.095 0.000 1.713 90 C CB -0.618 27.209 27.740 0.145 0.000 2.066 90 C HN 0.261 nan 8.230 nan 0.000 0.474 91 V N 1.701 121.746 119.914 0.219 0.000 2.370 91 V HA -0.296 3.824 4.120 0.000 0.000 0.252 91 V C 2.659 178.907 176.094 0.257 0.000 1.068 91 V CA 2.322 64.763 62.300 0.236 0.000 1.061 91 V CB -1.346 30.631 31.823 0.257 0.000 0.656 91 V HN 0.637 nan 8.190 nan 0.000 0.455 92 A N -0.135 122.867 122.820 0.304 0.000 1.851 92 A HA -0.184 4.136 4.320 0.000 0.000 0.216 92 A C 2.390 180.048 177.584 0.125 0.000 1.195 92 A CA 2.285 54.519 52.037 0.327 0.000 0.622 92 A CB -0.841 18.374 19.000 0.358 0.000 0.831 92 A HN 0.341 nan 8.150 nan 0.000 0.444 93 V N -0.273 119.699 119.914 0.097 0.000 2.332 93 V HA -0.253 3.867 4.120 0.000 0.000 0.248 93 V C 2.564 178.678 176.094 0.034 0.000 1.055 93 V CA 2.004 64.331 62.300 0.044 0.000 1.038 93 V CB -0.921 30.923 31.823 0.036 0.000 0.651 93 V HN 0.367 nan 8.190 nan 0.000 0.450 94 V N -0.166 119.787 119.914 0.064 0.000 2.332 94 V HA -0.235 3.885 4.120 0.000 0.000 0.248 94 V C 2.420 178.528 176.094 0.024 0.000 1.055 94 V CA 2.060 64.394 62.300 0.055 0.000 1.038 94 V CB -0.435 31.441 31.823 0.088 0.000 0.651 94 V HN 0.437 nan 8.190 nan 0.000 0.450 95 V N -0.466 119.456 119.914 0.014 0.000 2.343 95 V HA -0.322 3.798 4.120 0.000 0.000 0.247 95 V C 2.325 178.354 176.094 -0.109 0.000 1.051 95 V CA 2.328 64.593 62.300 -0.059 0.000 1.036 95 V CB -0.661 31.076 31.823 -0.143 0.000 0.654 95 V HN 0.469 nan 8.190 nan 0.000 0.451 96 M N -0.581 118.956 119.600 -0.104 0.000 2.086 96 M HA -0.136 4.344 4.480 0.000 0.000 0.261 96 M C 2.205 178.458 176.300 -0.079 0.000 1.067 96 M CA 1.654 56.883 55.300 -0.119 0.000 1.116 96 M CB -0.613 31.932 32.600 -0.092 0.000 1.348 96 M HN 0.234 nan 8.290 nan 0.000 0.407 97 V N 0.564 120.454 119.914 -0.041 0.000 2.229 97 V HA -0.174 3.946 4.120 0.000 0.000 0.243 97 V C 2.542 178.629 176.094 -0.012 0.000 1.042 97 V CA 2.035 64.323 62.300 -0.021 0.000 1.000 97 V CB -1.236 30.584 31.823 -0.004 0.000 0.637 97 V HN 0.523 nan 8.190 nan 0.000 0.446 98 A N 0.024 122.842 122.820 -0.004 0.000 2.225 98 A HA 0.040 4.360 4.320 0.000 0.000 0.215 98 A C 2.137 179.723 177.584 0.004 0.000 1.164 98 A CA 1.640 53.681 52.037 0.006 0.000 0.710 98 A CB -0.764 18.244 19.000 0.015 0.000 0.780 98 A HN 0.589 nan 8.150 nan 0.000 0.473 99 G N -0.559 108.226 108.800 -0.025 0.000 2.559 99 G HA2 0.078 4.038 3.960 0.000 0.000 0.209 99 G HA3 0.078 4.038 3.960 0.000 0.000 0.209 99 G C 1.418 176.303 174.900 -0.025 0.000 1.151 99 G CA 0.579 45.655 45.100 -0.040 0.000 0.824 99 G HN 0.383 nan 8.290 nan 0.000 0.543 100 I N 1.342 121.880 120.570 -0.054 0.000 2.315 100 I HA -0.135 4.035 4.170 0.000 0.000 0.248 100 I C 2.899 179.048 176.117 0.052 0.000 1.117 100 I CA 1.204 62.485 61.300 -0.032 0.000 1.404 100 I CB -0.341 37.625 38.000 -0.055 0.000 1.071 100 I HN 0.098 nan 8.210 nan 0.000 0.419 101 T N -0.260 114.314 114.554 0.033 0.000 2.614 101 T HA -0.215 4.135 4.350 0.000 0.000 0.263 101 T C 2.042 176.782 174.700 0.065 0.000 1.055 101 T CA 1.931 64.054 62.100 0.039 0.000 1.162 101 T CB -0.405 68.476 68.868 0.022 0.000 0.863 101 T HN 0.245 nan 8.240 nan 0.000 0.414 102 S N 0.376 116.117 115.700 0.068 0.000 2.441 102 S HA -0.106 4.364 4.470 0.000 0.000 0.242 102 S C 1.043 175.722 174.600 0.133 0.000 1.018 102 S CA 0.603 58.850 58.200 0.079 0.000 0.988 102 S CB -0.621 62.624 63.200 0.075 0.000 0.778 102 S HN 0.387 nan 8.310 nan 0.000 0.498 103 F N 1.860 121.788 119.950 -0.037 0.000 2.726 103 F HA 0.342 4.869 4.527 -0.000 0.000 0.296 103 F C 1.595 177.378 175.800 -0.028 0.000 1.250 103 F CA -0.519 57.459 58.000 -0.037 0.000 1.434 103 F CB -0.579 38.391 39.000 -0.050 0.000 1.043 103 F HN 0.200 nan 8.300 nan 0.000 0.508 104 G N -0.287 108.510 108.800 -0.006 0.000 3.026 104 G HA2 -0.078 3.882 3.960 0.000 0.000 0.208 104 G HA3 -0.078 3.882 3.960 0.000 0.000 0.208 104 G C 1.588 176.422 174.900 -0.111 0.000 1.169 104 G CA 0.030 45.105 45.100 -0.041 0.000 0.788 104 G HN 0.530 nan 8.290 nan 0.000 0.533 105 L N -0.185 120.912 121.223 -0.211 0.000 2.179 105 L HA 0.163 4.503 4.340 0.000 0.000 0.208 105 L C 2.893 179.576 176.870 -0.311 0.000 1.096 105 L CA 1.127 55.813 54.840 -0.257 0.000 0.779 105 L CB -0.111 41.749 42.059 -0.332 0.000 0.922 105 L HN 0.143 nan 8.230 nan 0.000 0.443 106 V N -0.622 119.028 119.914 -0.440 0.000 2.407 106 V HA -0.282 3.838 4.120 0.000 0.000 0.248 106 V C 2.331 178.332 176.094 -0.155 0.000 1.055 106 V CA 2.881 64.985 62.300 -0.328 0.000 1.049 106 V CB -1.079 30.576 31.823 -0.280 0.000 0.662 106 V HN 0.483 nan 8.190 nan 0.000 0.455 107 T N 0.432 114.916 114.554 -0.117 0.000 2.904 107 T HA 0.112 4.462 4.350 0.000 0.000 0.267 107 T C 2.295 176.955 174.700 -0.067 0.000 1.059 107 T CA 1.374 63.434 62.100 -0.067 0.000 1.137 107 T CB -0.284 68.557 68.868 -0.044 0.000 0.879 107 T HN 0.871 nan 8.240 nan 0.000 0.467 108 A N 1.560 124.328 122.820 -0.087 0.000 2.024 108 A HA 0.228 4.548 4.320 0.000 0.000 0.220 108 A C 2.176 179.720 177.584 -0.067 0.000 1.164 108 A CA 1.353 53.347 52.037 -0.073 0.000 0.643 108 A CB -0.705 18.244 19.000 -0.084 0.000 0.806 108 A HN 0.499 nan 8.150 nan 0.000 0.451 109 A N -0.894 121.877 122.820 -0.082 0.000 2.503 109 A HA 0.507 4.827 4.320 0.000 0.000 0.263 109 A C 1.369 178.926 177.584 -0.046 0.000 1.360 109 A CA 0.576 52.575 52.037 -0.064 0.000 0.969 109 A CB -1.136 17.818 19.000 -0.076 0.000 1.000 109 A HN 1.178 nan 8.150 nan 0.000 0.530 110 L N -2.458 118.740 121.223 -0.040 0.000 2.591 110 L HA 0.551 4.891 4.340 0.000 0.000 0.228 110 L C 2.045 178.902 176.870 -0.023 0.000 1.133 110 L CA 1.357 56.180 54.840 -0.029 0.000 0.880 110 L CB -1.580 40.464 42.059 -0.026 0.000 1.033 110 L HN 0.694 nan 8.230 nan 0.000 0.450 111 A N -1.036 121.769 122.820 -0.025 0.000 2.235 111 A HA 0.285 4.605 4.320 0.000 0.000 0.208 111 A C 2.202 179.776 177.584 -0.016 0.000 1.172 111 A CA 1.418 53.443 52.037 -0.020 0.000 0.786 111 A CB -0.958 18.030 19.000 -0.021 0.000 0.804 111 A HN 0.850 nan 8.150 nan 0.000 0.479 112 T N -3.558 110.987 114.554 -0.016 0.000 3.113 112 T HA 0.199 4.549 4.350 0.000 0.000 0.256 112 T C 1.187 175.882 174.700 -0.009 0.000 1.131 112 T CA 1.137 63.230 62.100 -0.012 0.000 1.074 112 T CB -0.628 68.233 68.868 -0.012 0.000 0.944 112 T HN 0.895 nan 8.240 nan 0.000 0.516 113 W N -0.042 121.252 121.300 -0.010 0.000 2.987 113 W HA 0.687 5.347 4.660 0.000 0.000 0.441 113 W C -0.062 176.452 176.519 -0.008 0.000 0.853 113 W CA -1.003 56.337 57.345 -0.008 0.000 2.222 113 W CB -1.178 28.277 29.460 -0.009 0.000 1.139 113 W HN 0.584 nan 8.180 nan 0.000 0.819 114 F N 0.000 119.945 119.950 -0.008 0.000 2.286 114 F HA 0.000 4.527 4.527 0.000 0.000 0.279 114 F CA 0.000 57.996 58.000 -0.007 0.000 1.383 114 F CB 0.000 38.995 39.000 -0.008 0.000 1.145 114 F HN 0.000 nan 8.300 nan 0.000 0.574