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 2zbo_1_C DATA FIRST_RESID 25 DATA SEQUENCE ADINHGENVF TANCSACHAG GNNVIMPEKT LQKDALSTNQ MNSVGAITYQ DATA SEQUENCE VTNGKNAMPA FGGRLSDDDI EDVASFVLSQ SEKSWN 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.611 177.584 0.046 0.000 1.274 25 A CA 0.000 52.061 52.037 0.041 0.000 0.836 25 A CB 0.000 19.029 19.000 0.049 0.000 0.831 26 D N 1.169 121.610 120.400 0.068 0.000 2.485 26 D HA 0.415 5.056 4.640 0.001 0.000 0.229 26 D C 0.930 177.286 176.300 0.093 0.000 1.101 26 D CA -0.488 53.558 54.000 0.077 0.000 0.906 26 D CB 0.269 41.122 40.800 0.089 0.000 1.019 26 D HN 0.310 nan 8.370 nan 0.000 0.516 27 I N 2.935 123.550 120.570 0.075 0.000 2.315 27 I HA -0.188 3.983 4.170 0.001 0.000 0.248 27 I C 1.987 178.143 176.117 0.065 0.000 1.117 27 I CA 0.684 62.045 61.300 0.101 0.000 1.404 27 I CB -1.197 36.862 38.000 0.099 0.000 1.071 27 I HN 0.404 nan 8.210 nan 0.000 0.419 28 N N 1.029 119.757 118.700 0.046 0.000 2.069 28 N HA -0.284 4.456 4.740 0.001 0.000 0.191 28 N C 2.099 177.599 175.510 -0.016 0.000 1.031 28 N CA 1.842 54.899 53.050 0.011 0.000 0.852 28 N CB -0.309 38.196 38.487 0.029 0.000 1.018 28 N HN 0.394 nan 8.380 nan 0.000 0.423 29 H N -0.967 118.073 119.070 -0.050 0.000 2.353 29 H HA 0.068 4.624 4.556 0.001 0.000 0.300 29 H C 1.933 177.207 175.328 -0.091 0.000 1.090 29 H CA 2.098 58.113 56.048 -0.056 0.000 1.327 29 H CB -0.811 28.936 29.762 -0.025 0.000 1.383 29 H HN 0.316 nan 8.280 nan 0.000 0.508 30 G N 0.097 108.789 108.800 -0.180 0.000 2.469 30 G HA2 -0.361 3.599 3.960 0.001 0.000 0.220 30 G HA3 -0.361 3.599 3.960 0.001 0.000 0.220 30 G C 1.670 176.250 174.900 -0.532 0.000 1.136 30 G CA 0.909 45.872 45.100 -0.227 0.000 0.759 30 G HN 0.612 nan 8.290 nan 0.000 0.562 31 E N 0.554 120.265 120.200 -0.815 0.000 2.085 31 E HA -0.175 4.175 4.350 0.001 0.000 0.194 31 E C 2.301 178.556 176.600 -0.574 0.000 0.994 31 E CA 1.248 56.852 56.400 -1.325 0.000 0.801 31 E CB -0.063 29.162 29.700 -0.792 0.000 0.743 31 E HN 0.334 nan 8.360 nan 0.000 0.453 32 N N 0.094 118.578 118.700 -0.361 0.000 2.188 32 N HA -0.120 4.621 4.740 0.001 0.000 0.184 32 N C 1.890 177.274 175.510 -0.211 0.000 1.018 32 N CA 1.067 53.989 53.050 -0.213 0.000 0.858 32 N CB -0.279 38.126 38.487 -0.135 0.000 0.989 32 N HN 0.069 nan 8.380 nan 0.000 0.426 33 V N 1.003 120.718 119.914 -0.331 0.000 2.332 33 V HA -0.215 3.906 4.120 0.001 0.000 0.248 33 V C 1.990 178.006 176.094 -0.131 0.000 1.055 33 V CA 1.306 63.460 62.300 -0.243 0.000 1.038 33 V CB -0.667 30.978 31.823 -0.296 0.000 0.651 33 V HN 0.150 nan 8.190 nan 0.000 0.450 34 F N 1.186 120.981 119.950 -0.259 0.000 2.102 34 F HA -0.215 4.313 4.527 0.001 0.000 0.298 34 F C 2.516 178.278 175.800 -0.064 0.000 1.105 34 F CA 2.252 60.179 58.000 -0.122 0.000 1.239 34 F CB -0.452 38.504 39.000 -0.073 0.000 0.991 34 F HN 0.102 nan 8.300 nan 0.000 0.474 35 T N 0.274 114.886 114.554 0.096 0.000 2.684 35 T HA -0.233 4.118 4.350 0.001 0.000 0.267 35 T C 2.137 176.822 174.700 -0.024 0.000 1.036 35 T CA 1.499 63.635 62.100 0.060 0.000 1.148 35 T CB -0.797 68.092 68.868 0.035 0.000 0.863 35 T HN 0.366 nan 8.240 nan 0.000 0.436 36 A N 1.504 124.295 122.820 -0.048 0.000 1.969 36 A HA -0.043 4.277 4.320 0.001 0.000 0.218 36 A C 2.150 179.711 177.584 -0.037 0.000 1.169 36 A CA 1.226 53.242 52.037 -0.035 0.000 0.635 36 A CB -0.164 18.819 19.000 -0.028 0.000 0.810 36 A HN 0.481 nan 8.150 nan 0.000 0.445 37 N N -2.389 116.249 118.700 -0.103 0.000 2.266 37 N HA 0.048 4.788 4.740 0.001 0.000 0.217 37 N C 0.793 176.187 175.510 -0.194 0.000 1.211 37 N CA 0.941 53.948 53.050 -0.073 0.000 0.881 37 N CB 0.707 39.111 38.487 -0.137 0.000 1.153 37 N HN 0.497 nan 8.380 nan 0.000 0.489 38 C N -0.523 118.513 119.300 -0.440 0.000 3.294 38 C HA 0.301 4.761 4.460 0.001 0.000 0.441 38 C C 2.577 177.216 174.990 -0.585 0.000 1.364 38 C CA -0.214 58.413 59.018 -0.651 0.000 2.059 38 C CB -0.164 26.806 27.740 -1.282 0.000 2.925 38 C HN 0.228 nan 8.230 nan 0.000 0.633 39 S N 2.130 117.556 115.700 -0.457 0.000 2.400 39 S HA -0.112 4.359 4.470 0.001 0.000 0.232 39 S C 2.198 176.753 174.600 -0.074 0.000 1.025 39 S CA 1.425 59.549 58.200 -0.127 0.000 0.993 39 S CB -0.359 62.866 63.200 0.042 0.000 0.808 39 S HN 0.717 nan 8.310 nan 0.000 0.478 40 A N 0.042 122.804 122.820 -0.097 0.000 1.948 40 A HA -0.187 4.133 4.320 0.001 0.000 0.220 40 A C 2.205 179.724 177.584 -0.108 0.000 1.177 40 A CA 1.791 53.784 52.037 -0.073 0.000 0.636 40 A CB -0.875 18.091 19.000 -0.057 0.000 0.815 40 A HN 0.649 nan 8.150 nan 0.000 0.449 41 C N -2.877 116.309 119.300 -0.191 0.000 2.935 41 C HA 0.284 4.744 4.460 0.001 0.000 0.308 41 C C 1.364 176.120 174.990 -0.390 0.000 1.263 41 C CA 0.013 58.835 59.018 -0.327 0.000 1.738 41 C CB -0.712 26.741 27.740 -0.479 0.000 2.237 41 C HN 0.673 nan 8.230 nan 0.000 0.600 42 H N 0.116 119.135 119.070 -0.086 0.000 2.767 42 H HA 0.379 4.936 4.556 0.001 0.000 0.260 42 H C 0.774 176.110 175.328 0.015 0.000 1.172 42 H CA 0.102 56.119 56.048 -0.053 0.000 1.048 42 H CB -0.132 29.635 29.762 0.009 0.000 1.697 42 H HN 0.333 nan 8.280 nan 0.000 0.606 43 A N 0.538 123.431 122.820 0.122 0.000 2.565 43 A HA 0.355 4.676 4.320 0.001 0.000 0.237 43 A C 1.608 179.203 177.584 0.019 0.000 1.053 43 A CA 1.146 53.276 52.037 0.155 0.000 0.755 43 A CB -0.330 18.731 19.000 0.100 0.000 0.980 43 A HN 0.654 nan 8.150 nan 0.000 0.506 44 G N 1.014 109.827 108.800 0.022 0.000 2.189 44 G HA2 0.120 4.081 3.960 0.001 0.000 0.267 44 G HA3 0.120 4.081 3.960 0.001 0.000 0.267 44 G C 1.691 176.320 174.900 -0.451 0.000 0.975 44 G CA 1.063 46.133 45.100 -0.051 0.000 0.644 44 G HN 2.875 nan 8.290 nan 0.000 0.537 45 G N -1.452 106.725 108.800 -1.037 0.000 2.159 45 G HA2 -0.298 3.663 3.960 0.001 0.000 0.256 45 G HA3 -0.298 3.663 3.960 0.001 0.000 0.256 45 G C 0.374 174.876 174.900 -0.663 0.000 0.977 45 G CA 0.856 44.910 45.100 -1.743 0.000 0.652 45 G HN 0.941 nan 8.290 nan 0.000 0.531 46 N N 0.140 118.654 118.700 -0.310 0.000 2.443 46 N HA 0.479 5.220 4.740 0.001 0.000 0.294 46 N C -0.249 175.278 175.510 0.029 0.000 1.289 46 N CA -0.408 52.571 53.050 -0.117 0.000 0.966 46 N CB 0.358 38.796 38.487 -0.081 0.000 1.122 46 N HN 0.229 nan 8.380 nan 0.000 0.569 47 N N 0.107 118.819 118.700 0.021 0.000 2.558 47 N HA 0.157 4.897 4.740 0.001 0.000 0.285 47 N C 0.239 175.720 175.510 -0.049 0.000 1.112 47 N CA -0.201 52.862 53.050 0.022 0.000 0.857 47 N CB 1.105 39.651 38.487 0.099 0.000 1.376 47 N HN 0.095 nan 8.380 nan 0.000 0.526 48 V N 3.979 123.830 119.914 -0.106 0.000 2.407 48 V HA -0.130 3.990 4.120 0.001 0.000 0.248 48 V C 1.990 178.047 176.094 -0.061 0.000 1.055 48 V CA 1.535 63.788 62.300 -0.079 0.000 1.049 48 V CB -0.238 31.528 31.823 -0.095 0.000 0.662 48 V HN 0.669 nan 8.190 nan 0.000 0.455 49 I N -1.456 119.071 120.570 -0.070 0.000 2.731 49 I HA 0.057 4.227 4.170 0.001 0.000 0.260 49 I C 0.812 176.916 176.117 -0.021 0.000 1.138 49 I CA 0.776 62.050 61.300 -0.043 0.000 1.461 49 I CB 0.149 38.120 38.000 -0.048 0.000 1.128 49 I HN 0.210 nan 8.210 nan 0.000 0.438 50 M N 0.948 120.542 119.600 -0.010 0.000 2.066 50 M HA 0.287 4.768 4.480 0.001 0.000 0.264 50 M C -2.072 174.236 176.300 0.013 0.000 0.886 50 M CA -1.766 53.539 55.300 0.008 0.000 0.810 50 M CB 0.502 33.116 32.600 0.024 0.000 1.451 50 M HN -0.227 nan 8.290 nan 0.000 0.373 51 P HA -0.168 nan 4.420 nan 0.000 0.217 51 P C 0.861 178.165 177.300 0.007 0.000 1.148 51 P CA 1.559 64.659 63.100 0.000 0.000 0.828 51 P CB 0.324 32.021 31.700 -0.005 0.000 0.783 52 E N -0.579 119.628 120.200 0.011 0.000 2.274 52 E HA -0.075 4.276 4.350 0.001 0.000 0.194 52 E C 0.548 177.159 176.600 0.019 0.000 0.996 52 E CA 0.597 57.004 56.400 0.012 0.000 0.840 52 E CB -0.225 29.482 29.700 0.012 0.000 0.772 52 E HN 0.330 nan 8.360 nan 0.000 0.491 53 K N 2.349 122.768 120.400 0.031 0.000 2.758 53 K HA 0.059 4.380 4.320 0.001 0.000 0.250 53 K C 0.043 176.672 176.600 0.049 0.000 1.268 53 K CA -0.148 56.165 56.287 0.044 0.000 1.228 53 K CB 0.276 32.812 32.500 0.060 0.000 1.715 53 K HN 0.102 nan 8.250 nan 0.000 0.334 54 T N -2.530 112.034 114.554 0.017 0.000 2.754 54 T HA 0.194 4.545 4.350 0.001 0.000 0.286 54 T C 0.995 175.671 174.700 -0.041 0.000 0.997 54 T CA -0.637 61.451 62.100 -0.020 0.000 0.982 54 T CB 0.654 69.495 68.868 -0.045 0.000 1.027 54 T HN 0.279 nan 8.240 nan 0.000 0.529 55 L N 0.350 121.502 121.223 -0.118 0.000 2.728 55 L HA 0.201 4.541 4.340 0.001 0.000 0.235 55 L C 0.931 177.920 176.870 0.198 0.000 1.197 55 L CA -0.377 54.459 54.840 -0.007 0.000 0.992 55 L CB -0.351 41.669 42.059 -0.065 0.000 1.263 55 L HN 0.557 nan 8.230 nan 0.000 0.484 56 Q N 0.586 120.443 119.800 0.095 0.000 2.306 56 Q HA 0.066 4.406 4.340 0.001 0.000 0.241 56 Q C 0.875 176.931 176.000 0.092 0.000 0.948 56 Q CA -0.082 55.810 55.803 0.149 0.000 0.886 56 Q CB 1.843 30.634 28.738 0.087 0.000 1.227 56 Q HN 0.080 nan 8.270 nan 0.000 0.457 57 K N 1.482 121.926 120.400 0.073 0.000 2.044 57 K HA -0.229 4.091 4.320 0.001 0.000 0.210 57 K C 0.793 177.409 176.600 0.027 0.000 1.049 57 K CA 1.915 58.223 56.287 0.036 0.000 0.927 57 K CB 0.196 32.705 32.500 0.014 0.000 0.713 57 K HN 0.483 nan 8.250 nan 0.000 0.443 58 D N 0.086 120.502 120.400 0.026 0.000 2.117 58 D HA -0.146 4.494 4.640 0.001 0.000 0.197 58 D C 1.799 178.110 176.300 0.019 0.000 0.987 58 D CA 1.461 55.472 54.000 0.018 0.000 0.829 58 D CB -0.225 40.585 40.800 0.016 0.000 0.961 58 D HN 0.396 nan 8.370 nan 0.000 0.460 59 A N 0.612 123.445 122.820 0.022 0.000 1.898 59 A HA -0.072 4.248 4.320 0.001 0.000 0.216 59 A C 2.422 180.020 177.584 0.023 0.000 1.181 59 A CA 0.700 52.750 52.037 0.021 0.000 0.620 59 A CB -0.708 18.303 19.000 0.019 0.000 0.819 59 A HN 0.172 nan 8.150 nan 0.000 0.442 60 L N -0.436 120.804 121.223 0.028 0.000 2.017 60 L HA -0.184 4.157 4.340 0.001 0.000 0.208 60 L C 2.891 179.773 176.870 0.020 0.000 1.073 60 L CA 1.549 56.405 54.840 0.027 0.000 0.745 60 L CB -0.481 41.598 42.059 0.033 0.000 0.894 60 L HN 0.325 nan 8.230 nan 0.000 0.432 61 S N -0.763 114.947 115.700 0.016 0.000 2.356 61 S HA -0.217 4.253 4.470 0.001 0.000 0.223 61 S C 2.085 176.691 174.600 0.010 0.000 1.032 61 S CA 1.951 60.158 58.200 0.011 0.000 1.005 61 S CB -0.472 62.733 63.200 0.008 0.000 0.867 61 S HN 0.661 nan 8.310 nan 0.000 0.449 62 T N 1.021 115.582 114.554 0.011 0.000 2.915 62 T HA -0.007 4.343 4.350 0.001 0.000 0.269 62 T C 1.175 175.882 174.700 0.011 0.000 1.071 62 T CA 1.053 63.159 62.100 0.010 0.000 1.132 62 T CB -0.321 68.553 68.868 0.010 0.000 0.878 62 T HN 0.220 nan 8.240 nan 0.000 0.479 63 N N 1.165 119.874 118.700 0.015 0.000 2.268 63 N HA 0.061 4.801 4.740 0.001 0.000 0.204 63 N C -0.118 175.402 175.510 0.015 0.000 1.124 63 N CA 0.082 53.143 53.050 0.018 0.000 0.838 63 N CB 0.219 38.722 38.487 0.025 0.000 0.994 63 N HN 0.397 nan 8.380 nan 0.000 0.489 64 Q N -0.357 119.449 119.800 0.010 0.000 2.475 64 Q HA -0.176 4.164 4.340 0.001 0.000 0.280 64 Q C 0.292 176.297 176.000 0.010 0.000 1.234 64 Q CA 0.706 56.512 55.803 0.005 0.000 0.873 64 Q CB -1.291 27.445 28.738 -0.003 0.000 1.256 64 Q HN 0.399 nan 8.270 nan 0.000 0.475 65 M N -1.258 118.353 119.600 0.018 0.000 2.313 65 M HA 0.117 4.597 4.480 0.001 0.000 0.273 65 M C 0.673 176.988 176.300 0.025 0.000 1.049 65 M CA -0.026 55.290 55.300 0.027 0.000 1.004 65 M CB -0.069 32.553 32.600 0.035 0.000 1.461 65 M HN 0.054 nan 8.290 nan 0.000 0.514 66 N N 2.738 121.448 118.700 0.016 0.000 3.243 66 N HA 0.094 4.834 4.740 0.001 0.000 0.310 66 N C -0.902 174.613 175.510 0.007 0.000 1.313 66 N CA 0.067 53.124 53.050 0.011 0.000 1.204 66 N CB 0.118 38.609 38.487 0.007 0.000 1.483 66 N HN 0.248 nan 8.380 nan 0.000 0.553 67 S N -2.265 113.443 115.700 0.014 0.000 2.552 67 S HA 0.248 4.718 4.470 0.001 0.000 0.272 67 S C 0.742 175.357 174.600 0.025 0.000 1.150 67 S CA -0.799 57.409 58.200 0.013 0.000 0.849 67 S CB 0.755 63.961 63.200 0.010 0.000 1.113 67 S HN -0.163 nan 8.310 nan 0.000 0.458 68 V N 2.123 122.051 119.914 0.024 0.000 2.287 68 V HA -0.053 4.067 4.120 0.001 0.000 0.248 68 V C 2.773 178.900 176.094 0.054 0.000 1.053 68 V CA 2.711 65.033 62.300 0.037 0.000 1.027 68 V CB -1.504 30.338 31.823 0.031 0.000 0.646 68 V HN 1.077 nan 8.190 nan 0.000 0.447 69 G N -0.541 108.288 108.800 0.048 0.000 2.418 69 G HA2 -0.213 3.748 3.960 0.001 0.000 0.217 69 G HA3 -0.213 3.748 3.960 0.001 0.000 0.217 69 G C 1.752 176.705 174.900 0.089 0.000 1.158 69 G CA 1.094 46.233 45.100 0.065 0.000 0.771 69 G HN 0.624 nan 8.290 nan 0.000 0.545 70 A N 0.550 123.406 122.820 0.059 0.000 1.898 70 A HA 0.127 4.447 4.320 0.001 0.000 0.216 70 A C 2.404 180.060 177.584 0.119 0.000 1.181 70 A CA 1.164 53.242 52.037 0.069 0.000 0.620 70 A CB -0.289 18.731 19.000 0.033 0.000 0.819 70 A HN 0.375 nan 8.150 nan 0.000 0.442 71 I N 0.339 120.965 120.570 0.093 0.000 2.202 71 I HA -0.226 3.945 4.170 0.001 0.000 0.242 71 I C 2.888 179.071 176.117 0.110 0.000 1.091 71 I CA 1.810 63.165 61.300 0.093 0.000 1.368 71 I CB -0.670 37.373 38.000 0.072 0.000 1.058 71 I HN 0.531 nan 8.210 nan 0.000 0.410 72 T N -1.348 113.273 114.554 0.111 0.000 2.746 72 T HA -0.299 4.052 4.350 0.001 0.000 0.267 72 T C 1.924 176.702 174.700 0.129 0.000 1.039 72 T CA 1.343 63.506 62.100 0.105 0.000 1.142 72 T CB -0.923 68.002 68.868 0.095 0.000 0.866 72 T HN 0.387 nan 8.240 nan 0.000 0.444 73 Y N 1.753 122.081 120.300 0.048 0.000 2.181 73 Y HA -0.110 4.441 4.550 0.001 0.000 0.288 73 Y C 2.948 178.886 175.900 0.063 0.000 1.146 73 Y CA 1.876 60.006 58.100 0.050 0.000 1.164 73 Y CB -0.326 38.158 38.460 0.040 0.000 0.982 73 Y HN 0.291 nan 8.280 nan 0.000 0.515 74 Q N -0.688 119.259 119.800 0.245 0.000 2.079 74 Q HA -0.144 4.196 4.340 0.001 0.000 0.200 74 Q C 2.104 178.183 176.000 0.132 0.000 0.974 74 Q CA 1.939 57.851 55.803 0.182 0.000 0.840 74 Q CB -0.192 28.649 28.738 0.171 0.000 0.898 74 Q HN 0.397 nan 8.270 nan 0.000 0.430 75 V N 0.282 120.265 119.914 0.114 0.000 2.343 75 V HA -0.258 3.862 4.120 0.001 0.000 0.247 75 V C 2.190 178.391 176.094 0.178 0.000 1.051 75 V CA 2.166 64.541 62.300 0.126 0.000 1.036 75 V CB -0.769 31.066 31.823 0.019 0.000 0.654 75 V HN 0.490 nan 8.190 nan 0.000 0.451 76 T N 0.339 114.930 114.554 0.061 0.000 2.737 76 T HA -0.125 4.226 4.350 0.001 0.000 0.265 76 T C 1.604 176.279 174.700 -0.041 0.000 1.038 76 T CA 1.636 63.739 62.100 0.005 0.000 1.144 76 T CB -0.227 68.589 68.868 -0.086 0.000 0.866 76 T HN 0.449 nan 8.240 nan 0.000 0.434 77 N N 0.094 118.722 118.700 -0.121 0.000 2.250 77 N HA 0.264 5.004 4.740 0.001 0.000 0.190 77 N C 0.973 176.463 175.510 -0.032 0.000 1.116 77 N CA 0.604 53.569 53.050 -0.142 0.000 0.881 77 N CB 0.926 39.200 38.487 -0.356 0.000 1.006 77 N HN 0.504 nan 8.380 nan 0.000 0.491 78 G N 1.595 110.421 108.800 0.044 0.000 2.829 78 G HA2 -0.180 3.780 3.960 0.001 0.000 0.628 78 G HA3 -0.180 3.780 3.960 0.001 0.000 0.628 78 G C -0.728 174.225 174.900 0.087 0.000 1.412 78 G CA -0.354 44.793 45.100 0.078 0.000 0.864 78 G HN 0.368 nan 8.290 nan 0.000 0.544 79 K N 0.627 121.081 120.400 0.090 0.000 2.582 79 K HA 0.476 4.796 4.320 0.001 0.000 0.259 79 K C 0.604 177.245 176.600 0.069 0.000 0.973 79 K CA 0.537 56.878 56.287 0.089 0.000 0.880 79 K CB 0.213 32.779 32.500 0.111 0.000 1.310 79 K HN 1.243 nan 8.250 nan 0.000 0.443 80 N N 1.519 120.250 118.700 0.052 0.000 1.194 80 N HA -0.398 4.342 4.740 0.001 0.000 0.131 80 N C 0.530 176.058 175.510 0.029 0.000 0.688 80 N CA 1.760 54.833 53.050 0.037 0.000 0.927 80 N CB -1.109 37.401 38.487 0.039 0.000 1.224 80 N HN 0.627 nan 8.380 nan 0.000 0.529 81 A N 0.427 123.263 122.820 0.027 0.000 2.235 81 A HA 0.161 4.481 4.320 0.001 0.000 0.208 81 A C 0.845 178.442 177.584 0.023 0.000 1.172 81 A CA 0.341 52.387 52.037 0.015 0.000 0.786 81 A CB -0.299 18.704 19.000 0.006 0.000 0.804 81 A HN 0.418 nan 8.150 nan 0.000 0.479 82 M N 2.202 121.835 119.600 0.055 0.000 2.146 82 M HA 0.294 4.775 4.480 0.001 0.000 0.352 82 M C -2.422 173.921 176.300 0.072 0.000 1.343 82 M CA -2.288 53.069 55.300 0.094 0.000 1.115 82 M CB 1.118 33.815 32.600 0.162 0.000 1.657 82 M HN -0.042 nan 8.290 nan 0.000 0.471 83 P HA 0.213 nan 4.420 nan 0.000 0.273 83 P C -1.357 175.870 177.300 -0.122 0.000 1.250 83 P CA -0.387 62.648 63.100 -0.109 0.000 0.793 83 P CB 0.401 31.945 31.700 -0.259 0.000 1.011 84 A N 0.401 123.101 122.820 -0.200 0.000 2.304 84 A HA 0.524 4.845 4.320 0.001 0.000 0.301 84 A C -0.190 177.196 177.584 -0.330 0.000 1.132 84 A CA -0.316 51.653 52.037 -0.114 0.000 0.819 84 A CB -0.267 18.686 19.000 -0.078 0.000 1.094 84 A HN 0.457 nan 8.150 nan 0.000 0.492 85 F N 0.806 120.743 119.950 -0.022 0.000 2.706 85 F HA 0.228 4.756 4.527 0.000 0.000 0.313 85 F C 2.125 177.914 175.800 -0.018 0.000 1.096 85 F CA 0.343 58.333 58.000 -0.017 0.000 1.219 85 F CB 0.294 39.289 39.000 -0.008 0.000 1.051 85 F HN 0.693 nan 8.300 nan 0.000 0.568 86 G N 0.364 109.221 108.800 0.096 0.000 2.462 86 G HA2 -0.187 3.773 3.960 0.001 0.000 0.220 86 G HA3 -0.187 3.773 3.960 0.001 0.000 0.220 86 G C 1.947 176.865 174.900 0.030 0.000 1.121 86 G CA 1.049 46.178 45.100 0.048 0.000 0.758 86 G HN 0.479 nan 8.290 nan 0.000 0.559 87 G N -0.473 108.331 108.800 0.007 0.000 2.551 87 G HA2 0.016 3.976 3.960 0.001 0.000 0.216 87 G HA3 0.016 3.976 3.960 0.001 0.000 0.216 87 G C 1.816 176.724 174.900 0.014 0.000 1.137 87 G CA 0.241 45.340 45.100 -0.002 0.000 0.798 87 G HN 0.412 nan 8.290 nan 0.000 0.536 88 R N -1.590 118.933 120.500 0.037 0.000 2.156 88 R HA 0.275 4.616 4.340 0.001 0.000 0.207 88 R C -0.302 176.053 176.300 0.092 0.000 1.040 88 R CA 0.063 56.201 56.100 0.063 0.000 1.013 88 R CB 0.097 30.456 30.300 0.100 0.000 0.931 88 R HN 0.161 nan 8.270 nan 0.000 0.465 89 L N 0.148 121.438 121.223 0.112 0.000 2.354 89 L HA 0.289 4.629 4.340 0.001 0.000 0.269 89 L C 0.087 177.005 176.870 0.080 0.000 1.005 89 L CA -0.585 54.318 54.840 0.104 0.000 0.819 89 L CB 1.734 43.865 42.059 0.121 0.000 1.311 89 L HN 0.014 nan 8.230 nan 0.000 0.423 90 S N 0.041 115.786 115.700 0.076 0.000 2.614 90 S HA 0.185 4.655 4.470 0.001 0.000 0.265 90 S C 0.591 175.228 174.600 0.061 0.000 1.303 90 S CA -0.442 57.794 58.200 0.060 0.000 1.000 90 S CB 0.692 63.925 63.200 0.056 0.000 0.935 90 S HN 0.581 nan 8.310 nan 0.000 0.551 91 D N 0.961 121.390 120.400 0.048 0.000 2.149 91 D HA -0.097 4.543 4.640 0.001 0.000 0.198 91 D C 1.268 177.601 176.300 0.055 0.000 0.990 91 D CA 1.381 55.410 54.000 0.047 0.000 0.839 91 D CB -0.415 40.407 40.800 0.037 0.000 0.948 91 D HN 0.619 nan 8.370 nan 0.000 0.460 92 D N 0.733 121.166 120.400 0.056 0.000 2.117 92 D HA -0.118 4.523 4.640 0.001 0.000 0.197 92 D C 1.548 177.913 176.300 0.108 0.000 0.987 92 D CA 0.784 54.824 54.000 0.066 0.000 0.829 92 D CB -0.266 40.560 40.800 0.044 0.000 0.961 92 D HN 0.160 nan 8.370 nan 0.000 0.460 93 D N 0.306 120.785 120.400 0.131 0.000 2.123 93 D HA -0.118 4.522 4.640 0.001 0.000 0.196 93 D C 2.279 178.626 176.300 0.078 0.000 0.992 93 D CA 0.541 54.636 54.000 0.158 0.000 0.833 93 D CB -0.247 40.637 40.800 0.140 0.000 0.954 93 D HN 0.296 nan 8.370 nan 0.000 0.455 94 I N 0.468 121.078 120.570 0.067 0.000 2.252 94 I HA -0.216 3.954 4.170 0.001 0.000 0.245 94 I C 2.394 178.548 176.117 0.060 0.000 1.102 94 I CA 0.834 62.164 61.300 0.050 0.000 1.385 94 I CB -0.102 37.930 38.000 0.053 0.000 1.064 94 I HN -0.094 nan 8.210 nan 0.000 0.414 95 E N 1.392 121.632 120.200 0.067 0.000 2.085 95 E HA -0.257 4.093 4.350 0.001 0.000 0.194 95 E C 1.671 178.316 176.600 0.075 0.000 0.994 95 E CA 1.749 58.189 56.400 0.066 0.000 0.801 95 E CB -0.026 29.710 29.700 0.060 0.000 0.743 95 E HN 0.358 nan 8.360 nan 0.000 0.453 96 D N -0.397 120.057 120.400 0.090 0.000 2.097 96 D HA -0.139 4.502 4.640 0.001 0.000 0.195 96 D C 1.978 178.334 176.300 0.094 0.000 0.989 96 D CA 1.118 55.177 54.000 0.099 0.000 0.827 96 D CB -0.493 40.400 40.800 0.155 0.000 0.966 96 D HN 0.155 nan 8.370 nan 0.000 0.456 97 V N 0.808 120.767 119.914 0.076 0.000 2.427 97 V HA -0.170 3.951 4.120 0.001 0.000 0.248 97 V C 2.193 178.404 176.094 0.194 0.000 1.051 97 V CA 1.920 64.304 62.300 0.139 0.000 1.048 97 V CB -0.403 31.470 31.823 0.082 0.000 0.666 97 V HN 0.177 nan 8.190 nan 0.000 0.456 98 A N -0.810 122.081 122.820 0.120 0.000 1.902 98 A HA -0.178 4.143 4.320 0.001 0.000 0.217 98 A C 2.443 180.070 177.584 0.072 0.000 1.181 98 A CA 2.279 54.374 52.037 0.097 0.000 0.623 98 A CB -0.765 18.279 19.000 0.073 0.000 0.818 98 A HN 0.573 nan 8.150 nan 0.000 0.443 99 S N -1.186 114.557 115.700 0.072 0.000 2.382 99 S HA -0.114 4.357 4.470 0.001 0.000 0.228 99 S C 1.637 176.249 174.600 0.020 0.000 1.027 99 S CA 1.319 59.541 58.200 0.038 0.000 0.991 99 S CB -0.524 62.705 63.200 0.047 0.000 0.823 99 S HN 0.634 nan 8.310 nan 0.000 0.469 100 F N 2.446 122.347 119.950 -0.081 0.000 2.102 100 F HA -0.167 4.361 4.527 0.001 0.000 0.298 100 F C 2.161 177.802 175.800 -0.265 0.000 1.105 100 F CA 1.180 59.081 58.000 -0.165 0.000 1.239 100 F CB -0.413 38.508 39.000 -0.132 0.000 0.991 100 F HN -0.055 nan 8.300 nan 0.000 0.474 101 V N 1.098 120.904 119.914 -0.181 0.000 2.282 101 V HA -0.344 3.776 4.120 0.001 0.000 0.249 101 V C 2.412 178.319 176.094 -0.313 0.000 1.057 101 V CA 2.214 64.379 62.300 -0.224 0.000 1.032 101 V CB -0.767 31.127 31.823 0.118 0.000 0.645 101 V HN 0.408 nan 8.190 nan 0.000 0.447 102 L N -0.367 120.741 121.223 -0.192 0.000 2.093 102 L HA -0.146 4.194 4.340 0.001 0.000 0.208 102 L C 2.717 179.421 176.870 -0.277 0.000 1.085 102 L CA 1.709 56.445 54.840 -0.173 0.000 0.755 102 L CB -0.662 41.344 42.059 -0.088 0.000 0.904 102 L HN 0.370 nan 8.230 nan 0.000 0.435 103 S N -0.717 114.781 115.700 -0.337 0.000 2.359 103 S HA -0.223 4.248 4.470 0.001 0.000 0.224 103 S C 2.062 176.315 174.600 -0.578 0.000 1.035 103 S CA 1.325 59.298 58.200 -0.377 0.000 1.018 103 S CB -0.063 62.943 63.200 -0.323 0.000 0.876 103 S HN 0.390 nan 8.310 nan 0.000 0.448 104 Q N 0.931 120.136 119.800 -0.991 0.000 2.119 104 Q HA -0.068 4.273 4.340 0.001 0.000 0.201 104 Q C 2.657 177.981 176.000 -1.128 0.000 0.972 104 Q CA 1.656 56.613 55.803 -1.409 0.000 0.847 104 Q CB -0.872 26.202 28.738 -2.773 0.000 0.903 104 Q HN 0.822 nan 8.270 nan 0.000 0.433 105 S N 0.835 116.088 115.700 -0.746 0.000 2.382 105 S HA -0.141 4.330 4.470 0.001 0.000 0.228 105 S C 1.662 176.144 174.600 -0.196 0.000 1.027 105 S CA 0.903 58.944 58.200 -0.263 0.000 0.991 105 S CB -0.093 63.074 63.200 -0.054 0.000 0.823 105 S HN 0.204 nan 8.310 nan 0.000 0.469 106 E N 1.801 121.860 120.200 -0.235 0.000 2.204 106 E HA -0.036 4.314 4.350 0.001 0.000 0.195 106 E C 1.486 177.993 176.600 -0.156 0.000 0.990 106 E CA 0.985 57.289 56.400 -0.161 0.000 0.821 106 E CB -0.201 29.406 29.700 -0.155 0.000 0.750 106 E HN 0.725 nan 8.360 nan 0.000 0.477 107 K N 0.238 120.501 120.400 -0.228 0.000 2.410 107 K HA 0.143 4.463 4.320 0.001 0.000 0.200 107 K C 0.290 176.815 176.600 -0.125 0.000 1.023 107 K CA 0.092 56.271 56.287 -0.181 0.000 1.149 107 K CB 0.469 32.831 32.500 -0.230 0.000 0.859 107 K HN -0.148 nan 8.250 nan 0.000 0.514 108 S N 0.093 115.739 115.700 -0.089 0.000 3.473 108 S HA -0.184 4.286 4.470 0.001 0.000 0.339 108 S C -0.465 174.239 174.600 0.173 0.000 1.148 108 S CA 1.010 59.243 58.200 0.056 0.000 0.969 108 S CB -1.780 61.449 63.200 0.048 0.000 0.936 108 S HN 0.692 nan 8.310 nan 0.000 0.530 109 W N -0.671 120.559 121.300 -0.117 0.000 3.834 109 W HA -0.251 4.410 4.660 0.001 0.000 0.320 109 W C 0.367 176.839 176.519 -0.077 0.000 1.201 109 W CA 0.485 57.756 57.345 -0.124 0.000 0.701 109 W CB -2.202 27.196 29.460 -0.104 0.000 2.264 109 W HN 0.430 nan 8.180 nan 0.000 1.413 110 N N 0.000 118.730 118.700 0.051 0.000 1.763 110 N HA 0.000 4.740 4.740 0.001 0.000 0.220 110 N CA 0.000 53.072 53.050 0.037 0.000 0.885 110 N CB 0.000 38.494 38.487 0.012 0.000 1.341 110 N HN 0.000 nan 8.380 nan 0.000 0.667