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 1ocz_1_T DATA FIRST_RESID 1 DATA SEQUENCE ASAAKGDHGG TGARTWRFLT FGLALPSVAL CTLNSWLHSG HRERPAFIPY DATA SEQUENCE HHLRIRTKPF SWGDGNHTFF HNPRVNPLPT GYEK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.579 177.584 -0.009 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 2 S N -1.158 114.536 115.700 -0.011 0.000 4.294 2 S HA 0.964 5.434 4.470 -0.000 0.000 0.254 2 S C -1.077 173.513 174.600 -0.015 0.000 1.087 2 S CA 0.851 59.044 58.200 -0.012 0.000 1.452 2 S CB 0.849 64.042 63.200 -0.011 0.000 1.502 2 S HN 2.779 nan 8.310 nan 0.000 0.698 3 A N -0.452 122.357 122.820 -0.018 0.000 2.581 3 A HA 0.698 5.018 4.320 -0.000 0.000 0.309 3 A C -0.676 176.893 177.584 -0.026 0.000 1.022 3 A CA 0.267 52.290 52.037 -0.023 0.000 0.833 3 A CB 0.095 19.080 19.000 -0.024 0.000 1.208 3 A HN 1.855 nan 8.150 nan 0.000 0.388 4 A N 2.174 124.976 122.820 -0.030 0.000 2.869 4 A HA 0.420 4.740 4.320 -0.000 0.000 0.197 4 A C 0.187 177.751 177.584 -0.034 0.000 0.953 4 A CA 0.280 52.299 52.037 -0.030 0.000 1.218 4 A CB -0.602 18.384 19.000 -0.022 0.000 1.249 4 A HN 1.485 nan 8.150 nan 0.000 0.512 5 K N 0.709 121.082 120.400 -0.046 0.000 1.964 5 K HA 0.325 4.645 4.320 -0.000 0.000 0.206 5 K C 1.234 177.807 176.600 -0.045 0.000 1.151 5 K CA 0.387 56.642 56.287 -0.053 0.000 1.269 5 K CB -1.077 31.375 32.500 -0.082 0.000 1.112 5 K HN 1.052 nan 8.250 nan 0.000 0.231 6 G N 2.511 111.296 108.800 -0.025 0.000 2.679 6 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.373 6 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.373 6 G C -0.344 174.552 174.900 -0.007 0.000 1.114 6 G CA 1.192 46.286 45.100 -0.009 0.000 0.898 6 G HN 0.734 nan 8.290 nan 0.000 0.648 7 D N -0.710 119.709 120.400 0.031 0.000 2.646 7 D HA 0.565 5.205 4.640 -0.000 0.000 0.245 7 D C -0.673 175.721 176.300 0.157 0.000 1.099 7 D CA -0.168 53.870 54.000 0.064 0.000 0.849 7 D CB 0.738 41.608 40.800 0.117 0.000 1.448 7 D HN 0.724 nan 8.370 nan 0.000 0.489 8 H N 0.849 119.883 119.070 -0.059 0.000 4.213 8 H HA 0.219 4.775 4.556 -0.000 0.000 0.363 8 H C -0.075 175.129 175.328 -0.207 0.000 0.918 8 H CA 0.624 56.615 56.048 -0.096 0.000 1.096 8 H CB -0.676 29.067 29.762 -0.032 0.000 1.272 8 H HN 0.544 nan 8.280 nan 0.000 0.359 9 G N 1.862 110.470 108.800 -0.320 0.000 5.414 9 G HA2 0.572 4.532 3.960 -0.000 0.000 0.202 9 G HA3 0.572 4.532 3.960 -0.000 0.000 0.202 9 G C 0.021 174.674 174.900 -0.412 0.000 0.727 9 G CA 0.277 45.110 45.100 -0.445 0.000 0.670 9 G HN 0.879 nan 8.290 nan 0.000 0.442 10 G N 0.150 108.724 108.800 -0.378 0.000 2.702 10 G HA2 0.668 4.628 3.960 -0.000 0.000 0.296 10 G HA3 0.668 4.628 3.960 -0.000 0.000 0.296 10 G C -0.032 174.936 174.900 0.113 0.000 1.463 10 G CA 0.523 45.609 45.100 -0.024 0.000 0.890 10 G HN 1.620 nan 8.290 nan 0.000 0.534 11 T N -1.778 113.009 114.554 0.388 0.000 0.591 11 T HA 0.321 4.671 4.350 -0.000 0.000 0.770 11 T C 0.841 175.705 174.700 0.273 0.000 0.992 11 T CA 1.179 63.479 62.100 0.333 0.000 4.050 11 T CB -0.723 68.255 68.868 0.184 0.000 2.288 11 T HN 2.937 nan 8.240 nan 0.000 0.397 12 G N 2.196 111.174 108.800 0.296 0.000 3.400 12 G HA2 0.498 4.458 3.960 -0.000 0.000 0.679 12 G HA3 0.498 4.458 3.960 -0.000 0.000 0.679 12 G C 0.573 175.641 174.900 0.280 0.000 1.239 12 G CA 0.374 45.603 45.100 0.215 0.000 1.049 12 G HN 2.010 nan 8.290 nan 0.000 0.539 13 A N 2.599 125.548 122.820 0.214 0.000 1.948 13 A HA -0.098 4.222 4.320 -0.000 0.000 0.220 13 A C 2.362 180.059 177.584 0.189 0.000 1.177 13 A CA 2.517 54.683 52.037 0.215 0.000 0.636 13 A CB -0.282 18.794 19.000 0.126 0.000 0.815 13 A HN 1.410 nan 8.150 nan 0.000 0.449 14 R N -0.819 119.753 120.500 0.121 0.000 2.091 14 R HA -0.120 4.220 4.340 -0.000 0.000 0.238 14 R C 2.095 178.456 176.300 0.101 0.000 1.136 14 R CA 2.270 58.417 56.100 0.079 0.000 0.959 14 R CB -0.873 29.433 30.300 0.009 0.000 0.856 14 R HN 0.416 nan 8.270 nan 0.000 0.437 15 T N -0.416 114.191 114.554 0.088 0.000 2.746 15 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 15 T C 1.116 175.763 174.700 -0.089 0.000 1.039 15 T CA 1.664 63.784 62.100 0.034 0.000 1.142 15 T CB -0.287 68.557 68.868 -0.040 0.000 0.866 15 T HN 0.446 nan 8.240 nan 0.000 0.444 16 W N 1.411 122.769 121.300 0.097 0.000 2.402 16 W HA 0.079 4.739 4.660 -0.000 0.000 0.286 16 W C 2.714 179.233 176.519 -0.000 0.000 1.221 16 W CA 0.117 57.483 57.345 0.036 0.000 1.257 16 W CB -0.113 29.351 29.460 0.007 0.000 1.120 16 W HN 0.014 nan 8.180 nan 0.000 0.551 17 R N -0.005 120.609 120.500 0.189 0.000 2.075 17 R HA -0.174 4.166 4.340 -0.000 0.000 0.232 17 R C 2.098 178.470 176.300 0.120 0.000 1.126 17 R CA 1.335 57.474 56.100 0.065 0.000 0.963 17 R CB -1.166 29.212 30.300 0.130 0.000 0.858 17 R HN 0.166 nan 8.270 nan 0.000 0.435 18 F N 1.948 121.901 119.950 0.006 0.000 2.069 18 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 18 F C 2.107 177.895 175.800 -0.021 0.000 1.113 18 F CA 1.452 59.461 58.000 0.016 0.000 1.214 18 F CB -0.801 38.184 39.000 -0.025 0.000 0.978 18 F HN -0.039 nan 8.300 nan 0.000 0.474 19 L N -0.926 120.225 121.223 -0.120 0.000 2.083 19 L HA -0.226 4.114 4.340 -0.000 0.000 0.209 19 L C 2.235 179.043 176.870 -0.105 0.000 1.083 19 L CA 1.624 56.329 54.840 -0.224 0.000 0.752 19 L CB -1.557 40.351 42.059 -0.252 0.000 0.899 19 L HN 0.106 nan 8.230 nan 0.000 0.433 20 T N 0.416 114.918 114.554 -0.086 0.000 2.607 20 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 20 T C 1.509 176.115 174.700 -0.157 0.000 1.049 20 T CA 1.852 63.838 62.100 -0.191 0.000 1.162 20 T CB -0.358 68.252 68.868 -0.429 0.000 0.863 20 T HN 0.142 nan 8.240 nan 0.000 0.424 21 F N 0.739 120.727 119.950 0.064 0.000 2.664 21 F HA 0.353 4.880 4.527 0.000 0.000 0.296 21 F C 2.436 178.249 175.800 0.022 0.000 1.125 21 F CA -0.160 57.872 58.000 0.054 0.000 1.444 21 F CB -0.766 38.286 39.000 0.086 0.000 1.114 21 F HN 0.232 nan 8.300 nan 0.000 0.576 22 G N -0.899 107.971 108.800 0.117 0.000 2.595 22 G HA2 0.104 4.064 3.960 -0.000 0.000 0.213 22 G HA3 0.104 4.064 3.960 -0.000 0.000 0.213 22 G C 1.243 176.083 174.900 -0.101 0.000 1.141 22 G CA 0.681 45.754 45.100 -0.045 0.000 0.806 22 G HN 0.284 nan 8.290 nan 0.000 0.530 23 L N -0.503 120.658 121.223 -0.102 0.000 3.031 23 L HA 0.674 5.014 4.340 -0.000 0.000 0.167 23 L C 2.784 179.632 176.870 -0.037 0.000 1.203 23 L CA 1.311 56.099 54.840 -0.087 0.000 0.857 23 L CB -0.753 41.229 42.059 -0.128 0.000 1.368 23 L HN 0.082 nan 8.230 nan 0.000 0.534 24 A N 0.877 123.679 122.820 -0.030 0.000 1.883 24 A HA -0.296 4.024 4.320 -0.000 0.000 0.222 24 A C 2.194 179.786 177.584 0.012 0.000 1.339 24 A CA 3.052 55.085 52.037 -0.006 0.000 0.692 24 A CB -1.560 17.436 19.000 -0.006 0.000 0.845 24 A HN 0.551 nan 8.150 nan 0.000 0.467 25 L N -0.816 120.431 121.223 0.039 0.000 2.017 25 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 25 L C -0.270 176.628 176.870 0.047 0.000 1.073 25 L CA 1.729 56.611 54.840 0.069 0.000 0.745 25 L CB -1.694 40.455 42.059 0.150 0.000 0.894 25 L HN 0.260 nan 8.230 nan 0.000 0.432 26 P HA -0.134 nan 4.420 nan 0.000 0.217 26 P C 1.768 179.061 177.300 -0.011 0.000 1.148 26 P CA 1.349 64.455 63.100 0.011 0.000 0.828 26 P CB 0.106 31.808 31.700 0.004 0.000 0.783 27 S N -0.536 115.157 115.700 -0.011 0.000 2.354 27 S HA -0.141 4.329 4.470 -0.000 0.000 0.219 27 S C 1.985 176.573 174.600 -0.020 0.000 1.035 27 S CA 1.639 59.826 58.200 -0.020 0.000 1.037 27 S CB -1.432 61.759 63.200 -0.016 0.000 0.956 27 S HN -0.041 nan 8.310 nan 0.000 0.428 28 V N 2.225 122.137 119.914 -0.004 0.000 2.546 28 V HA -0.264 3.856 4.120 -0.000 0.000 0.254 28 V C 2.490 178.579 176.094 -0.010 0.000 1.076 28 V CA 1.719 64.021 62.300 0.002 0.000 1.087 28 V CB -1.424 30.413 31.823 0.023 0.000 0.674 28 V HN 0.548 nan 8.190 nan 0.000 0.470 29 A N -0.170 122.639 122.820 -0.018 0.000 1.854 29 A HA -0.044 4.276 4.320 -0.000 0.000 0.214 29 A C 2.201 179.724 177.584 -0.102 0.000 1.192 29 A CA 1.429 53.438 52.037 -0.046 0.000 0.611 29 A CB -0.441 18.539 19.000 -0.033 0.000 0.832 29 A HN 0.456 nan 8.150 nan 0.000 0.442 30 L N -0.483 120.687 121.223 -0.089 0.000 1.971 30 L HA -0.309 4.031 4.340 -0.000 0.000 0.215 30 L C 2.767 179.556 176.870 -0.134 0.000 1.072 30 L CA 1.762 56.532 54.840 -0.117 0.000 0.758 30 L CB -0.927 41.081 42.059 -0.084 0.000 0.889 30 L HN 0.477 nan 8.230 nan 0.000 0.433 31 C N -0.840 118.406 119.300 -0.090 0.000 2.403 31 C HA -0.178 4.282 4.460 -0.000 0.000 0.282 31 C C 2.924 177.865 174.990 -0.080 0.000 1.297 31 C CA 1.383 60.354 59.018 -0.078 0.000 1.785 31 C CB -1.049 26.667 27.740 -0.039 0.000 1.963 31 C HN 0.554 nan 8.230 nan 0.000 0.507 32 T N 0.655 115.160 114.554 -0.081 0.000 2.851 32 T HA -0.073 4.277 4.350 -0.000 0.000 0.262 32 T C 1.685 176.263 174.700 -0.202 0.000 1.043 32 T CA 1.031 63.108 62.100 -0.037 0.000 1.140 32 T CB -0.233 68.655 68.868 0.034 0.000 0.872 32 T HN 0.510 nan 8.240 nan 0.000 0.446 33 L N 1.929 122.887 121.223 -0.443 0.000 1.994 33 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 33 L C 2.215 178.752 176.870 -0.554 0.000 1.071 33 L CA 2.041 56.384 54.840 -0.828 0.000 0.745 33 L CB -0.671 41.025 42.059 -0.606 0.000 0.892 33 L HN 0.239 nan 8.230 nan 0.000 0.431 34 N N -0.728 117.763 118.700 -0.348 0.000 2.021 34 N HA -0.274 4.466 4.740 -0.000 0.000 0.198 34 N C 1.746 177.079 175.510 -0.296 0.000 1.041 34 N CA 2.336 55.187 53.050 -0.332 0.000 0.862 34 N CB -0.504 37.837 38.487 -0.243 0.000 1.048 34 N HN 0.376 nan 8.380 nan 0.000 0.427 35 S N -1.281 114.341 115.700 -0.129 0.000 2.500 35 S HA -0.076 4.394 4.470 -0.000 0.000 0.239 35 S C 0.906 175.594 174.600 0.147 0.000 0.989 35 S CA 1.109 59.312 58.200 0.005 0.000 0.951 35 S CB -0.461 62.769 63.200 0.050 0.000 0.759 35 S HN 0.766 nan 8.310 nan 0.000 0.523 36 W N -0.277 120.992 121.300 -0.052 0.000 2.975 36 W HA 0.464 5.125 4.660 -0.000 0.000 0.316 36 W C 0.464 176.983 176.519 -0.001 0.000 1.131 36 W CA -0.446 56.888 57.345 -0.018 0.000 1.624 36 W CB -0.624 28.825 29.460 -0.018 0.000 1.038 36 W HN 0.077 nan 8.180 nan 0.000 0.571 37 L N 1.345 122.627 121.223 0.098 0.000 2.627 37 L HA 0.154 4.494 4.340 -0.000 0.000 0.233 37 L C 0.639 177.724 176.870 0.359 0.000 1.144 37 L CA 1.102 56.012 54.840 0.116 0.000 0.892 37 L CB -0.821 41.179 42.059 -0.099 0.000 1.039 37 L HN 0.030 nan 8.230 nan 0.000 0.442 38 H N -3.389 115.746 119.070 0.109 0.000 3.182 38 H HA 0.280 4.836 4.556 -0.000 0.000 0.254 38 H C 1.101 176.483 175.328 0.089 0.000 1.197 38 H CA -0.088 56.008 56.048 0.080 0.000 1.061 38 H CB -0.008 29.789 29.762 0.058 0.000 1.722 38 H HN 0.130 nan 8.280 nan 0.000 0.662 39 S N 0.172 116.011 115.700 0.230 0.000 3.864 39 S HA 0.299 4.769 4.470 -0.000 0.000 0.202 39 S C 1.193 175.821 174.600 0.048 0.000 1.402 39 S CA 0.041 58.320 58.200 0.132 0.000 1.072 39 S CB -0.318 62.953 63.200 0.118 0.000 1.383 39 S HN 0.380 nan 8.310 nan 0.000 0.458 40 G N 0.860 109.702 108.800 0.071 0.000 3.311 40 G HA2 0.372 4.332 3.960 -0.000 0.000 0.169 40 G HA3 0.372 4.332 3.960 -0.000 0.000 0.169 40 G C -0.406 174.522 174.900 0.047 0.000 1.852 40 G CA -0.592 44.533 45.100 0.041 0.000 1.010 40 G HN 0.707 nan 8.290 nan 0.000 0.530 41 H N -0.866 118.222 119.070 0.029 0.000 3.151 41 H HA 0.250 4.806 4.556 -0.000 0.000 0.333 41 H C -0.656 174.682 175.328 0.017 0.000 1.093 41 H CA -1.155 54.906 56.048 0.022 0.000 1.342 41 H CB 1.864 31.633 29.762 0.011 0.000 1.983 41 H HN 0.517 nan 8.280 nan 0.000 0.503 42 R N 3.350 123.908 120.500 0.096 0.000 2.490 42 R HA 0.115 4.455 4.340 -0.000 0.000 0.280 42 R C -0.680 175.595 176.300 -0.041 0.000 1.077 42 R CA -0.291 55.822 56.100 0.021 0.000 1.065 42 R CB 0.568 30.880 30.300 0.021 0.000 1.003 42 R HN 0.530 nan 8.270 nan 0.000 0.470 43 E N 3.349 123.538 120.200 -0.017 0.000 2.316 43 E HA 0.034 4.384 4.350 -0.000 0.000 0.275 43 E C 0.005 176.578 176.600 -0.045 0.000 1.029 43 E CA -0.261 56.115 56.400 -0.039 0.000 0.871 43 E CB 0.681 30.372 29.700 -0.016 0.000 1.022 43 E HN 0.534 nan 8.360 nan 0.000 0.418 44 R N 3.107 123.548 120.500 -0.099 0.000 2.486 44 R HA 0.080 4.420 4.340 -0.000 0.000 0.303 44 R C -2.107 174.211 176.300 0.030 0.000 0.958 44 R CA -1.004 55.044 56.100 -0.087 0.000 1.077 44 R CB -0.794 29.299 30.300 -0.345 0.000 0.921 44 R HN 0.010 nan 8.270 nan 0.000 0.406 45 P HA -0.073 nan 4.420 nan 0.000 0.263 45 P C -0.514 176.958 177.300 0.287 0.000 1.175 45 P CA 0.374 63.585 63.100 0.185 0.000 0.761 45 P CB 0.599 32.403 31.700 0.173 0.000 0.794 46 A N 4.001 126.937 122.820 0.193 0.000 2.546 46 A HA 0.083 4.403 4.320 -0.000 0.000 0.243 46 A C -0.099 177.636 177.584 0.251 0.000 1.063 46 A CA -0.052 52.115 52.037 0.216 0.000 0.757 46 A CB -0.729 18.346 19.000 0.126 0.000 0.991 46 A HN 0.530 nan 8.150 nan 0.000 0.503 47 F N 3.519 123.571 119.950 0.170 0.000 2.472 47 F HA 0.473 5.000 4.527 0.000 0.000 0.364 47 F C -0.135 175.634 175.800 -0.053 0.000 1.090 47 F CA -0.655 57.367 58.000 0.037 0.000 1.188 47 F CB 0.697 39.711 39.000 0.023 0.000 1.105 47 F HN 0.518 nan 8.300 nan 0.000 0.536 48 I N 8.819 129.029 120.570 -0.600 0.000 2.512 48 I HA 0.436 4.606 4.170 -0.000 0.000 0.287 48 I C -2.539 173.010 176.117 -0.946 0.000 1.069 48 I CA -3.013 57.930 61.300 -0.594 0.000 1.056 48 I CB 1.831 39.478 38.000 -0.588 0.000 1.229 48 I HN 0.373 nan 8.210 nan 0.000 0.429 49 P HA -0.001 nan 4.420 nan 0.000 0.237 49 P C -0.803 176.176 177.300 -0.534 0.000 1.701 49 P CA 0.236 63.039 63.100 -0.495 0.000 0.955 49 P CB -0.825 30.814 31.700 -0.102 0.000 1.937 50 Y N 0.869 120.906 120.300 -0.439 0.000 2.702 50 Y HA -0.071 4.479 4.550 0.000 0.000 0.336 50 Y C 2.361 178.028 175.900 -0.388 0.000 1.235 50 Y CA 0.466 58.359 58.100 -0.345 0.000 1.492 50 Y CB 0.150 38.446 38.460 -0.273 0.000 1.308 50 Y HN 0.288 nan 8.280 nan 0.000 0.589 51 H N 1.364 120.565 119.070 0.219 0.000 2.482 51 H HA -0.079 4.477 4.556 -0.000 0.000 0.286 51 H C 1.589 176.983 175.328 0.111 0.000 1.017 51 H CA 1.456 57.578 56.048 0.124 0.000 1.322 51 H CB 0.034 29.863 29.762 0.110 0.000 1.426 51 H HN 0.751 nan 8.280 nan 0.000 0.546 52 H N -0.483 118.655 119.070 0.113 0.000 2.566 52 H HA 0.270 4.826 4.556 -0.000 0.000 0.280 52 H C 0.252 175.590 175.328 0.017 0.000 1.042 52 H CA 0.045 56.121 56.048 0.046 0.000 1.168 52 H CB -0.436 29.327 29.762 0.002 0.000 1.340 52 H HN 0.162 nan 8.280 nan 0.000 0.597 53 L N -0.418 120.642 121.223 -0.272 0.000 2.322 53 L HA 0.372 4.712 4.340 -0.000 0.000 0.252 53 L C 0.468 177.283 176.870 -0.093 0.000 1.055 53 L CA -1.589 53.105 54.840 -0.243 0.000 0.849 53 L CB 1.513 43.353 42.059 -0.365 0.000 1.446 53 L HN -0.071 nan 8.230 nan 0.000 0.416 54 R N 0.463 120.938 120.500 -0.042 0.000 3.610 54 R HA -0.145 4.195 4.340 -0.000 0.000 0.274 54 R C -0.385 175.934 176.300 0.033 0.000 1.123 54 R CA 0.421 56.532 56.100 0.019 0.000 0.747 54 R CB -2.062 28.242 30.300 0.006 0.000 1.149 54 R HN 0.350 nan 8.270 nan 0.000 0.471 55 I N 1.182 121.772 120.570 0.034 0.000 2.775 55 I HA -0.069 4.101 4.170 -0.000 0.000 0.290 55 I C 0.768 176.875 176.117 -0.016 0.000 1.203 55 I CA 0.833 62.146 61.300 0.022 0.000 1.433 55 I CB 0.338 38.356 38.000 0.031 0.000 1.354 55 I HN 0.104 nan 8.210 nan 0.000 0.579 56 R N 4.387 124.850 120.500 -0.062 0.000 2.810 56 R HA 0.174 4.514 4.340 -0.000 0.000 0.280 56 R C 0.349 176.568 176.300 -0.135 0.000 1.517 56 R CA -0.225 55.781 56.100 -0.158 0.000 1.063 56 R CB 1.441 31.652 30.300 -0.148 0.000 1.275 56 R HN 0.772 nan 8.270 nan 0.000 0.464 57 T N -1.957 112.508 114.554 -0.149 0.000 3.022 57 T HA 0.197 4.547 4.350 -0.000 0.000 0.250 57 T C 0.551 175.170 174.700 -0.136 0.000 1.060 57 T CA 0.145 62.180 62.100 -0.108 0.000 1.013 57 T CB 0.798 69.622 68.868 -0.074 0.000 0.982 57 T HN 0.368 nan 8.240 nan 0.000 0.508 58 K N 1.759 122.029 120.400 -0.216 0.000 2.570 58 K HA 0.393 4.713 4.320 -0.000 0.000 0.256 58 K C -3.139 173.232 176.600 -0.381 0.000 0.939 58 K CA -1.503 54.649 56.287 -0.225 0.000 0.833 58 K CB 1.748 34.153 32.500 -0.159 0.000 1.318 58 K HN -0.109 nan 8.250 nan 0.000 0.433 59 P HA 0.039 nan 4.420 nan 0.000 0.264 59 P C -0.644 176.395 177.300 -0.434 0.000 1.193 59 P CA 0.042 62.915 63.100 -0.379 0.000 0.763 59 P CB 0.107 31.680 31.700 -0.211 0.000 0.810 60 F N 1.149 120.845 119.950 -0.423 0.000 2.572 60 F HA -0.026 4.501 4.527 -0.000 0.000 0.370 60 F C 1.870 177.256 175.800 -0.690 0.000 1.103 60 F CA 0.287 57.789 58.000 -0.830 0.000 1.286 60 F CB -0.160 37.967 39.000 -1.455 0.000 1.105 60 F HN 0.281 nan 8.300 nan 0.000 0.583 61 S N 2.479 118.060 115.700 -0.197 0.000 3.120 61 S HA 0.208 4.678 4.470 -0.000 0.000 0.259 61 S C -0.971 173.854 174.600 0.374 0.000 1.191 61 S CA -0.517 57.766 58.200 0.139 0.000 1.257 61 S CB -1.383 61.988 63.200 0.285 0.000 0.964 61 S HN 0.619 nan 8.310 nan 0.000 0.473 62 W N -2.462 118.939 121.300 0.167 0.000 3.707 62 W HA 0.636 5.296 4.660 -0.000 0.000 0.294 62 W C 0.181 176.754 176.519 0.089 0.000 1.248 62 W CA -0.437 56.974 57.345 0.109 0.000 1.217 62 W CB 0.157 29.679 29.460 0.104 0.000 1.306 62 W HN 0.605 nan 8.180 nan 0.000 0.532 63 G N 2.818 111.743 108.800 0.207 0.000 2.528 63 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.262 63 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.262 63 G C 0.388 175.319 174.900 0.052 0.000 1.200 63 G CA 0.869 46.041 45.100 0.119 0.000 0.951 63 G HN 1.420 nan 8.290 nan 0.000 0.566 64 D N 1.657 122.093 120.400 0.059 0.000 2.323 64 D HA 0.340 4.980 4.640 -0.000 0.000 0.239 64 D C 1.661 177.939 176.300 -0.035 0.000 1.129 64 D CA 1.107 55.121 54.000 0.024 0.000 0.865 64 D CB -0.749 40.082 40.800 0.051 0.000 0.913 64 D HN 2.232 nan 8.370 nan 0.000 0.517 65 G N 1.252 110.004 108.800 -0.079 0.000 2.283 65 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.280 65 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.280 65 G C 0.615 175.457 174.900 -0.098 0.000 1.029 65 G CA 0.624 45.636 45.100 -0.147 0.000 0.840 65 G HN 0.552 nan 8.290 nan 0.000 0.505 66 N N -1.083 117.584 118.700 -0.054 0.000 2.081 66 N HA 0.109 4.849 4.740 -0.000 0.000 0.230 66 N C -0.224 175.171 175.510 -0.192 0.000 1.351 66 N CA -0.155 52.837 53.050 -0.096 0.000 0.840 66 N CB 0.598 38.953 38.487 -0.220 0.000 1.189 66 N HN 0.532 nan 8.380 nan 0.000 0.503 67 H N -0.043 119.018 119.070 -0.016 0.000 2.646 67 H HA 0.320 4.876 4.556 -0.000 0.000 0.328 67 H C -0.155 175.116 175.328 -0.096 0.000 0.998 67 H CA -0.626 55.331 56.048 -0.151 0.000 1.225 67 H CB 1.170 30.771 29.762 -0.267 0.000 1.457 67 H HN 0.044 nan 8.280 nan 0.000 0.505 68 T N 0.240 114.806 114.554 0.019 0.000 2.906 68 T HA -0.115 4.235 4.350 -0.000 0.000 0.320 68 T C 1.361 176.263 174.700 0.336 0.000 1.088 68 T CA -0.263 61.795 62.100 -0.069 0.000 1.120 68 T CB 0.557 69.481 68.868 0.093 0.000 1.000 68 T HN 0.457 nan 8.240 nan 0.000 0.550 69 F N 0.646 120.755 119.950 0.265 0.000 2.091 69 F HA -0.014 4.513 4.527 0.000 0.000 0.299 69 F C 1.346 177.215 175.800 0.115 0.000 1.103 69 F CA 1.519 59.608 58.000 0.148 0.000 1.228 69 F CB -0.155 38.859 39.000 0.023 0.000 0.984 69 F HN 0.533 nan 8.300 nan 0.000 0.477 70 F N -0.787 119.303 119.950 0.233 0.000 2.925 70 F HA 0.176 4.703 4.527 0.000 0.000 0.302 70 F C 0.106 175.981 175.800 0.125 0.000 1.189 70 F CA -0.706 57.377 58.000 0.139 0.000 1.346 70 F CB -1.420 37.660 39.000 0.133 0.000 0.954 70 F HN -0.163 nan 8.300 nan 0.000 0.506 71 H N 1.582 120.749 119.070 0.161 0.000 3.157 71 H HA 0.005 4.561 4.556 -0.000 0.000 0.299 71 H C 0.183 175.568 175.328 0.096 0.000 0.961 71 H CA 0.507 56.641 56.048 0.144 0.000 1.428 71 H CB 0.235 30.084 29.762 0.145 0.000 1.459 71 H HN 0.131 nan 8.280 nan 0.000 0.566 72 N N 6.583 125.088 118.700 -0.325 0.000 2.564 72 N HA 0.200 4.940 4.740 -0.000 0.000 0.248 72 N C -2.152 173.142 175.510 -0.361 0.000 0.986 72 N CA -2.503 50.411 53.050 -0.226 0.000 0.921 72 N CB 1.455 39.909 38.487 -0.054 0.000 1.136 72 N HN 0.387 nan 8.380 nan 0.000 0.509 73 P HA -0.241 nan 4.420 nan 0.000 0.220 73 P C 1.279 178.591 177.300 0.020 0.000 1.155 73 P CA 1.445 64.491 63.100 -0.090 0.000 0.880 73 P CB 0.343 32.052 31.700 0.015 0.000 0.790 74 R N 0.045 120.526 120.500 -0.031 0.000 2.062 74 R HA -0.097 4.243 4.340 -0.000 0.000 0.231 74 R C 1.682 177.956 176.300 -0.043 0.000 1.136 74 R CA 2.287 58.346 56.100 -0.067 0.000 0.948 74 R CB -0.562 29.678 30.300 -0.100 0.000 0.845 74 R HN 0.177 nan 8.270 nan 0.000 0.430 75 V N -2.361 117.577 119.914 0.040 0.000 3.660 75 V HA 0.262 4.382 4.120 -0.000 0.000 0.276 75 V C -0.415 175.869 176.094 0.317 0.000 1.317 75 V CA 0.012 62.407 62.300 0.159 0.000 1.097 75 V CB -0.285 31.563 31.823 0.041 0.000 0.863 75 V HN 0.182 nan 8.190 nan 0.000 0.438 76 N N 3.305 122.142 118.700 0.229 0.000 2.518 76 N HA 0.469 5.209 4.740 -0.000 0.000 0.254 76 N C -2.988 172.611 175.510 0.149 0.000 0.979 76 N CA -1.354 51.773 53.050 0.127 0.000 0.930 76 N CB 2.184 40.678 38.487 0.012 0.000 1.152 76 N HN 0.300 nan 8.380 nan 0.000 0.505 77 P HA 0.161 nan 4.420 nan 0.000 0.282 77 P C -0.491 176.871 177.300 0.105 0.000 1.249 77 P CA -0.560 62.413 63.100 -0.211 0.000 0.806 77 P CB 1.334 32.681 31.700 -0.587 0.000 0.984 78 L N 4.982 126.276 121.223 0.117 0.000 2.464 78 L HA 0.204 4.544 4.340 -0.000 0.000 0.224 78 L C -1.104 175.839 176.870 0.121 0.000 1.219 78 L CA -1.637 53.245 54.840 0.070 0.000 0.831 78 L CB -1.041 40.996 42.059 -0.037 0.000 1.284 78 L HN 0.311 nan 8.230 nan 0.000 0.522 79 P HA -0.097 nan 4.420 nan 0.000 0.219 79 P C 1.429 178.844 177.300 0.192 0.000 1.150 79 P CA 1.469 64.642 63.100 0.122 0.000 0.814 79 P CB 0.065 31.794 31.700 0.047 0.000 0.787 80 T N -4.106 110.481 114.554 0.055 0.000 2.812 80 T HA 0.228 4.578 4.350 -0.000 0.000 0.264 80 T C 1.002 175.542 174.700 -0.266 0.000 1.042 80 T CA 1.110 63.194 62.100 -0.027 0.000 1.140 80 T CB -0.683 68.145 68.868 -0.066 0.000 0.870 80 T HN 0.212 nan 8.240 nan 0.000 0.445 81 G N -0.972 107.542 108.800 -0.477 0.000 2.313 81 G HA2 0.387 4.347 3.960 -0.000 0.000 0.296 81 G HA3 0.387 4.347 3.960 -0.000 0.000 0.296 81 G C -1.707 172.871 174.900 -0.537 0.000 1.356 81 G CA -1.114 43.236 45.100 -1.250 0.000 0.833 81 G HN 0.185 nan 8.290 nan 0.000 0.552 82 Y N 1.260 121.306 120.300 -0.424 0.000 2.788 82 Y HA 0.070 4.620 4.550 0.000 0.000 0.341 82 Y C 2.290 178.175 175.900 -0.026 0.000 1.258 82 Y CA 0.845 58.901 58.100 -0.073 0.000 1.503 82 Y CB 0.655 39.099 38.460 -0.025 0.000 1.325 82 Y HN 0.623 nan 8.280 nan 0.000 0.614 83 E N 1.688 122.078 120.200 0.317 0.000 2.108 83 E HA -0.241 4.109 4.350 -0.000 0.000 0.203 83 E C 0.485 177.165 176.600 0.133 0.000 1.022 83 E CA 1.885 58.427 56.400 0.236 0.000 0.823 83 E CB 0.102 29.973 29.700 0.285 0.000 0.744 83 E HN 0.615 nan 8.360 nan 0.000 0.456 84 K N 0.000 120.463 120.400 0.105 0.000 2.780 84 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 84 K CA 0.000 56.313 56.287 0.044 0.000 0.838 84 K CB 0.000 32.521 32.500 0.035 0.000 1.064 84 K HN 0.000 nan 8.250 nan 0.000 0.543