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 2bzf_1_A DATA FIRST_RESID 2 DATA SEQUENCE TTSQKHRDFV AEPMGEKPVG SLAGIGEVLG KKLEERGFDK AYVVLGQFLV DATA SEQUENCE LKKDEDLFRE WLKDTCGANA KQSRDCFGCL REWCDAFL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.668 174.700 -0.053 0.000 1.109 2 T CA 0.000 62.089 62.100 -0.019 0.000 1.349 2 T CB 0.000 68.860 68.868 -0.014 0.000 0.612 3 T N 1.821 116.343 114.554 -0.052 0.000 2.886 3 T HA 0.735 5.085 4.350 -0.000 0.000 0.292 3 T C -0.001 174.701 174.700 0.004 0.000 1.012 3 T CA 0.128 62.160 62.100 -0.113 0.000 0.982 3 T CB 2.004 70.758 68.868 -0.190 0.000 1.018 3 T HN 0.868 nan 8.240 nan 0.000 0.451 4 S N 2.058 117.779 115.700 0.034 0.000 2.600 4 S HA 0.147 4.617 4.470 -0.000 0.000 0.265 4 S C 1.302 175.981 174.600 0.133 0.000 1.325 4 S CA -0.334 57.914 58.200 0.080 0.000 1.002 4 S CB 1.032 64.278 63.200 0.078 0.000 0.921 4 S HN 0.846 nan 8.310 nan 0.000 0.554 5 Q N 1.171 121.031 119.800 0.099 0.000 2.079 5 Q HA -0.084 4.256 4.340 -0.000 0.000 0.200 5 Q C 2.031 178.104 176.000 0.121 0.000 0.974 5 Q CA 2.023 57.887 55.803 0.101 0.000 0.840 5 Q CB -0.533 28.247 28.738 0.070 0.000 0.898 5 Q HN 0.869 nan 8.270 nan 0.000 0.430 6 K N -1.114 119.354 120.400 0.113 0.000 2.044 6 K HA -0.300 4.020 4.320 -0.000 0.000 0.210 6 K C 2.084 178.780 176.600 0.160 0.000 1.049 6 K CA 1.815 58.171 56.287 0.115 0.000 0.927 6 K CB -0.426 32.125 32.500 0.085 0.000 0.713 6 K HN 0.477 nan 8.250 nan 0.000 0.443 7 H N 0.400 119.521 119.070 0.086 0.000 2.254 7 H HA -0.130 4.426 4.556 -0.000 0.000 0.294 7 H C 1.882 177.311 175.328 0.169 0.000 1.071 7 H CA 2.623 58.739 56.048 0.114 0.000 1.228 7 H CB -0.038 29.773 29.762 0.082 0.000 1.358 7 H HN 0.171 nan 8.280 nan 0.000 0.495 8 R N 0.180 120.768 120.500 0.147 0.000 2.119 8 R HA -0.171 4.169 4.340 -0.000 0.000 0.246 8 R C 1.949 178.287 176.300 0.063 0.000 1.146 8 R CA 1.593 57.741 56.100 0.080 0.000 0.962 8 R CB -0.424 29.954 30.300 0.130 0.000 0.863 8 R HN 0.555 nan 8.270 nan 0.000 0.442 9 D N 0.205 120.663 120.400 0.097 0.000 2.149 9 D HA -0.179 4.461 4.640 -0.000 0.000 0.198 9 D C 1.653 178.027 176.300 0.124 0.000 0.990 9 D CA 1.121 55.180 54.000 0.099 0.000 0.839 9 D CB -0.273 40.590 40.800 0.104 0.000 0.948 9 D HN 0.160 nan 8.370 nan 0.000 0.460 10 F N 1.069 121.020 119.950 0.001 0.000 2.234 10 F HA -0.104 4.423 4.527 -0.000 0.000 0.296 10 F C 2.085 177.971 175.800 0.144 0.000 1.089 10 F CA 0.690 58.710 58.000 0.033 0.000 1.343 10 F CB 0.158 39.144 39.000 -0.023 0.000 1.040 10 F HN -0.244 nan 8.300 nan 0.000 0.498 11 V N 0.130 120.138 119.914 0.156 0.000 3.217 11 V HA -0.070 4.050 4.120 -0.000 0.000 0.264 11 V C 2.375 178.555 176.094 0.143 0.000 1.135 11 V CA 1.075 63.459 62.300 0.140 0.000 1.142 11 V CB -1.241 30.517 31.823 -0.108 0.000 0.754 11 V HN 0.411 nan 8.190 nan 0.000 0.484 12 A N 1.125 124.011 122.820 0.109 0.000 1.929 12 A HA -0.003 4.317 4.320 -0.000 0.000 0.216 12 A C 1.004 178.712 177.584 0.206 0.000 1.176 12 A CA 1.090 53.194 52.037 0.112 0.000 0.628 12 A CB -0.017 19.022 19.000 0.066 0.000 0.816 12 A HN 0.733 nan 8.150 nan 0.000 0.444 13 E N -1.705 118.563 120.200 0.113 0.000 2.429 13 E HA 0.519 4.869 4.350 -0.000 0.000 0.276 13 E C -3.128 173.235 176.600 -0.396 0.000 0.953 13 E CA -2.875 53.481 56.400 -0.074 0.000 0.787 13 E CB 0.631 30.292 29.700 -0.066 0.000 1.307 13 E HN -0.157 nan 8.360 nan 0.000 0.458 14 P HA -0.096 nan 4.420 nan 0.000 0.261 14 P C 0.748 177.949 177.300 -0.164 0.000 1.183 14 P CA 0.304 63.154 63.100 -0.416 0.000 0.761 14 P CB 0.321 31.781 31.700 -0.400 0.000 0.785 15 M N 2.329 121.800 119.600 -0.214 0.000 2.202 15 M HA -0.108 4.372 4.480 -0.000 0.000 0.262 15 M C 1.529 177.740 176.300 -0.148 0.000 1.063 15 M CA 2.037 57.097 55.300 -0.400 0.000 1.097 15 M CB -1.723 30.515 32.600 -0.605 0.000 1.382 15 M HN 0.456 nan 8.290 nan 0.000 0.413 16 G N 1.622 110.368 108.800 -0.091 0.000 2.698 16 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.337 16 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.337 16 G C 0.704 175.633 174.900 0.049 0.000 1.196 16 G CA 0.942 46.022 45.100 -0.033 0.000 0.965 16 G HN 0.611 nan 8.290 nan 0.000 0.550 17 E N 1.731 121.963 120.200 0.054 0.000 2.548 17 E HA 0.169 4.519 4.350 -0.000 0.000 0.206 17 E C 0.765 177.411 176.600 0.078 0.000 1.005 17 E CA -0.093 56.374 56.400 0.111 0.000 0.951 17 E CB 0.299 30.046 29.700 0.079 0.000 1.035 17 E HN 0.569 nan 8.360 nan 0.000 0.470 18 K N 2.671 123.103 120.400 0.053 0.000 2.527 18 K HA 0.007 4.327 4.320 -0.000 0.000 0.278 18 K C -2.145 174.492 176.600 0.062 0.000 0.981 18 K CA -0.626 55.699 56.287 0.063 0.000 1.009 18 K CB 0.036 32.595 32.500 0.098 0.000 0.895 18 K HN 0.018 nan 8.250 nan 0.000 0.493 19 P HA -0.036 nan 4.420 nan 0.000 0.276 19 P C 0.797 178.107 177.300 0.018 0.000 1.252 19 P CA -0.272 62.838 63.100 0.017 0.000 0.802 19 P CB 0.926 32.636 31.700 0.016 0.000 1.035 20 V N 2.247 122.155 119.914 -0.011 0.000 2.469 20 V HA -0.161 3.959 4.120 -0.000 0.000 0.251 20 V C 2.361 178.435 176.094 -0.032 0.000 1.064 20 V CA 2.759 65.046 62.300 -0.021 0.000 1.066 20 V CB -1.586 30.236 31.823 -0.001 0.000 0.667 20 V HN 0.808 nan 8.190 nan 0.000 0.461 21 G N -1.087 107.705 108.800 -0.013 0.000 2.535 21 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.218 21 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.218 21 G C 1.575 176.469 174.900 -0.010 0.000 1.122 21 G CA 0.971 46.062 45.100 -0.014 0.000 0.769 21 G HN 0.588 nan 8.290 nan 0.000 0.549 22 S N -0.187 115.519 115.700 0.011 0.000 2.527 22 S HA 0.196 4.666 4.470 -0.000 0.000 0.222 22 S C 0.928 175.495 174.600 -0.055 0.000 0.985 22 S CA -0.285 57.953 58.200 0.064 0.000 0.921 22 S CB 0.038 63.352 63.200 0.190 0.000 0.772 22 S HN 0.253 nan 8.310 nan 0.000 0.529 23 L N 2.298 123.379 121.223 -0.238 0.000 2.455 23 L HA 0.255 4.595 4.340 -0.000 0.000 0.272 23 L C 0.638 177.356 176.870 -0.254 0.000 1.174 23 L CA -0.726 53.810 54.840 -0.507 0.000 0.869 23 L CB 0.236 42.059 42.059 -0.392 0.000 1.130 23 L HN 0.117 nan 8.230 nan 0.000 0.474 24 A N 2.849 125.524 122.820 -0.242 0.000 2.520 24 A HA 0.418 4.738 4.320 -0.000 0.000 0.245 24 A C 1.258 178.826 177.584 -0.026 0.000 1.072 24 A CA 0.582 52.593 52.037 -0.043 0.000 0.761 24 A CB -0.130 18.921 19.000 0.086 0.000 1.004 24 A HN 1.126 nan 8.150 nan 0.000 0.499 25 G N 1.219 110.016 108.800 -0.004 0.000 2.241 25 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.244 25 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.244 25 G C 0.084 174.967 174.900 -0.028 0.000 0.998 25 G CA 0.212 45.309 45.100 -0.005 0.000 0.621 25 G HN 0.819 nan 8.290 nan 0.000 0.519 26 I N 2.491 123.035 120.570 -0.043 0.000 2.307 26 I HA 0.592 4.762 4.170 -0.000 0.000 0.289 26 I C 1.147 177.243 176.117 -0.036 0.000 1.021 26 I CA -0.042 61.229 61.300 -0.049 0.000 1.224 26 I CB 0.323 38.286 38.000 -0.061 0.000 1.376 26 I HN 0.192 nan 8.210 nan 0.000 0.470 27 G N 5.057 113.839 108.800 -0.031 0.000 2.828 27 G HA2 0.365 4.325 3.960 -0.000 0.000 0.244 27 G HA3 0.365 4.325 3.960 -0.000 0.000 0.244 27 G C 0.644 175.531 174.900 -0.021 0.000 1.365 27 G CA -0.209 44.879 45.100 -0.021 0.000 1.041 27 G HN 0.593 nan 8.290 nan 0.000 0.560 28 E N -0.828 119.363 120.200 -0.015 0.000 2.110 28 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 28 E C 2.600 179.188 176.600 -0.019 0.000 0.988 28 E CA 1.071 57.463 56.400 -0.014 0.000 0.804 28 E CB -0.205 29.490 29.700 -0.009 0.000 0.745 28 E HN 0.166 nan 8.360 nan 0.000 0.458 29 V N 1.949 121.848 119.914 -0.024 0.000 2.255 29 V HA -0.228 3.892 4.120 -0.000 0.000 0.243 29 V C 2.452 178.521 176.094 -0.041 0.000 1.038 29 V CA 1.400 63.682 62.300 -0.030 0.000 1.008 29 V CB -0.583 31.221 31.823 -0.032 0.000 0.645 29 V HN 0.186 nan 8.190 nan 0.000 0.449 30 L N 0.515 121.708 121.223 -0.050 0.000 1.994 30 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 30 L C 2.778 179.612 176.870 -0.061 0.000 1.071 30 L CA 1.917 56.715 54.840 -0.071 0.000 0.745 30 L CB -1.424 40.586 42.059 -0.081 0.000 0.892 30 L HN 0.482 nan 8.230 nan 0.000 0.431 31 G N 0.210 108.983 108.800 -0.044 0.000 2.574 31 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.220 31 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.220 31 G C 1.591 176.482 174.900 -0.016 0.000 1.173 31 G CA 1.450 46.533 45.100 -0.027 0.000 0.772 31 G HN 0.213 nan 8.290 nan 0.000 0.585 32 K N 0.715 121.104 120.400 -0.017 0.000 2.015 32 K HA -0.139 4.181 4.320 -0.000 0.000 0.216 32 K C 2.551 179.146 176.600 -0.008 0.000 1.052 32 K CA 1.980 58.261 56.287 -0.010 0.000 0.937 32 K CB -0.298 32.193 32.500 -0.014 0.000 0.719 32 K HN 0.339 nan 8.250 nan 0.000 0.446 33 K N 0.182 120.568 120.400 -0.024 0.000 2.074 33 K HA -0.165 4.155 4.320 -0.000 0.000 0.209 33 K C 2.195 178.793 176.600 -0.004 0.000 1.048 33 K CA 1.765 58.036 56.287 -0.026 0.000 0.926 33 K CB -0.321 32.143 32.500 -0.060 0.000 0.713 33 K HN 0.130 nan 8.250 nan 0.000 0.444 34 L N 1.297 122.513 121.223 -0.012 0.000 2.013 34 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 34 L C 2.367 179.327 176.870 0.150 0.000 1.073 34 L CA 1.544 56.413 54.840 0.049 0.000 0.753 34 L CB -0.445 41.626 42.059 0.020 0.000 0.890 34 L HN 0.267 nan 8.230 nan 0.000 0.432 35 E N -0.100 120.150 120.200 0.083 0.000 2.058 35 E HA -0.277 4.073 4.350 -0.000 0.000 0.194 35 E C 2.063 178.702 176.600 0.064 0.000 0.997 35 E CA 1.636 58.078 56.400 0.069 0.000 0.801 35 E CB -0.155 29.563 29.700 0.029 0.000 0.746 35 E HN 0.532 nan 8.360 nan 0.000 0.450 36 E N 0.416 120.646 120.200 0.049 0.000 2.118 36 E HA -0.137 4.213 4.350 -0.000 0.000 0.195 36 E C 1.951 178.588 176.600 0.062 0.000 0.992 36 E CA 0.691 57.114 56.400 0.039 0.000 0.804 36 E CB 0.058 29.771 29.700 0.022 0.000 0.741 36 E HN 0.061 nan 8.360 nan 0.000 0.458 37 R N -0.647 119.922 120.500 0.115 0.000 2.316 37 R HA 0.015 4.355 4.340 -0.000 0.000 0.202 37 R C 1.360 177.761 176.300 0.169 0.000 1.029 37 R CA 0.980 57.189 56.100 0.182 0.000 1.018 37 R CB 0.446 30.916 30.300 0.283 0.000 0.888 37 R HN 0.407 nan 8.270 nan 0.000 0.471 38 G N 0.221 109.075 108.800 0.091 0.000 2.491 38 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.203 38 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.203 38 G C -0.043 174.770 174.900 -0.144 0.000 1.052 38 G CA -0.498 44.542 45.100 -0.100 0.000 0.675 38 G HN 0.194 nan 8.290 nan 0.000 0.504 39 F N 3.892 123.882 119.950 0.067 0.000 2.613 39 F HA 0.353 4.880 4.527 -0.000 0.000 0.341 39 F C 1.064 176.855 175.800 -0.015 0.000 1.288 39 F CA -0.096 57.934 58.000 0.051 0.000 1.103 39 F CB 0.405 39.507 39.000 0.170 0.000 1.423 39 F HN 0.247 nan 8.300 nan 0.000 0.651 40 D N 1.176 121.593 120.400 0.028 0.000 2.463 40 D HA 0.093 4.733 4.640 -0.000 0.000 0.224 40 D C 0.072 176.312 176.300 -0.101 0.000 1.174 40 D CA -0.091 53.900 54.000 -0.016 0.000 0.829 40 D CB 0.337 41.121 40.800 -0.026 0.000 0.993 40 D HN 0.167 nan 8.370 nan 0.000 0.497 41 K N -0.100 120.190 120.400 -0.183 0.000 2.570 41 K HA 0.394 4.714 4.320 -0.000 0.000 0.256 41 K C 0.285 176.699 176.600 -0.310 0.000 0.939 41 K CA -0.397 55.683 56.287 -0.344 0.000 0.833 41 K CB 2.044 34.061 32.500 -0.805 0.000 1.318 41 K HN -0.099 nan 8.250 nan 0.000 0.433 42 A N 2.315 125.049 122.820 -0.143 0.000 1.915 42 A HA -0.278 4.042 4.320 -0.000 0.000 0.220 42 A C 1.729 179.280 177.584 -0.054 0.000 1.198 42 A CA 2.505 54.517 52.037 -0.042 0.000 0.647 42 A CB -1.088 17.983 19.000 0.117 0.000 0.825 42 A HN 0.782 nan 8.150 nan 0.000 0.456 43 Y N -0.286 120.001 120.300 -0.021 0.000 2.315 43 Y HA -0.069 4.481 4.550 -0.000 0.000 0.288 43 Y C 1.849 177.751 175.900 0.003 0.000 1.154 43 Y CA 1.007 59.064 58.100 -0.071 0.000 1.229 43 Y CB -1.337 37.074 38.460 -0.083 0.000 0.980 43 Y HN 0.021 nan 8.280 nan 0.000 0.540 44 V N 0.145 119.932 119.914 -0.212 0.000 2.427 44 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 44 V C 2.493 178.726 176.094 0.231 0.000 1.051 44 V CA 1.670 64.000 62.300 0.051 0.000 1.048 44 V CB -0.862 30.924 31.823 -0.063 0.000 0.666 44 V HN 0.421 nan 8.190 nan 0.000 0.456 45 V N -0.014 120.015 119.914 0.192 0.000 2.427 45 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 45 V C 2.377 178.531 176.094 0.100 0.000 1.051 45 V CA 1.878 64.302 62.300 0.207 0.000 1.048 45 V CB -0.610 31.330 31.823 0.195 0.000 0.666 45 V HN 0.533 nan 8.190 nan 0.000 0.456 46 L N 1.612 122.857 121.223 0.036 0.000 2.131 46 L HA -0.011 4.329 4.340 -0.000 0.000 0.210 46 L C 2.276 179.199 176.870 0.089 0.000 1.092 46 L CA 2.339 57.170 54.840 -0.015 0.000 0.759 46 L CB -1.189 40.806 42.059 -0.105 0.000 0.903 46 L HN 0.248 nan 8.230 nan 0.000 0.435 47 G N -1.241 107.627 108.800 0.114 0.000 2.418 47 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.217 47 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.217 47 G C 1.501 176.437 174.900 0.059 0.000 1.158 47 G CA 0.804 45.969 45.100 0.108 0.000 0.771 47 G HN 0.484 nan 8.290 nan 0.000 0.545 48 Q N -0.335 119.481 119.800 0.027 0.000 2.119 48 Q HA -0.019 4.321 4.340 -0.000 0.000 0.201 48 Q C 2.024 177.947 176.000 -0.128 0.000 0.972 48 Q CA 1.112 56.819 55.803 -0.159 0.000 0.847 48 Q CB -0.521 27.886 28.738 -0.552 0.000 0.903 48 Q HN 0.430 nan 8.270 nan 0.000 0.433 49 F N -0.006 119.794 119.950 -0.249 0.000 2.075 49 F HA -0.150 4.377 4.527 -0.000 0.000 0.297 49 F C 1.578 177.272 175.800 -0.176 0.000 1.113 49 F CA 1.491 59.273 58.000 -0.364 0.000 1.218 49 F CB -0.258 38.420 39.000 -0.537 0.000 0.984 49 F HN 0.107 nan 8.300 nan 0.000 0.472 50 L N -0.571 120.689 121.223 0.062 0.000 2.042 50 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 50 L C 2.399 179.226 176.870 -0.071 0.000 1.076 50 L CA 1.134 55.973 54.840 -0.002 0.000 0.749 50 L CB -0.902 41.212 42.059 0.091 0.000 0.893 50 L HN 0.054 nan 8.230 nan 0.000 0.432 51 V N 0.275 120.157 119.914 -0.054 0.000 2.332 51 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 51 V C 1.950 177.994 176.094 -0.084 0.000 1.055 51 V CA 1.446 63.713 62.300 -0.055 0.000 1.038 51 V CB -0.395 31.399 31.823 -0.049 0.000 0.651 51 V HN 0.384 nan 8.190 nan 0.000 0.450 52 L N 0.165 121.313 121.223 -0.125 0.000 2.747 52 L HA 0.099 4.439 4.340 -0.000 0.000 0.248 52 L C 0.987 177.758 176.870 -0.165 0.000 1.191 52 L CA 0.228 55.001 54.840 -0.112 0.000 1.003 52 L CB -1.060 40.959 42.059 -0.067 0.000 1.235 52 L HN 0.392 nan 8.230 nan 0.000 0.426 53 K N 0.755 121.055 120.400 -0.168 0.000 2.948 53 K HA -0.268 4.052 4.320 -0.000 0.000 0.253 53 K C 0.451 176.890 176.600 -0.268 0.000 0.970 53 K CA 0.665 56.853 56.287 -0.165 0.000 0.716 53 K CB -1.136 31.313 32.500 -0.085 0.000 1.249 53 K HN 0.451 nan 8.250 nan 0.000 0.483 54 K N -2.053 117.991 120.400 -0.593 0.000 3.500 54 K HA -0.222 4.098 4.320 -0.000 0.000 0.313 54 K C -0.158 176.260 176.600 -0.304 0.000 1.338 54 K CA 1.398 57.139 56.287 -0.909 0.000 0.963 54 K CB -1.033 31.205 32.500 -0.437 0.000 1.267 54 K HN 0.539 nan 8.250 nan 0.000 0.448 55 D N 1.381 121.684 120.400 -0.160 0.000 2.401 55 D HA 0.002 4.642 4.640 -0.000 0.000 0.254 55 D C 1.126 177.463 176.300 0.061 0.000 1.192 55 D CA 0.423 54.420 54.000 -0.006 0.000 0.885 55 D CB 0.904 41.695 40.800 -0.015 0.000 1.147 55 D HN 0.249 nan 8.370 nan 0.000 0.478 56 E N 2.581 122.751 120.200 -0.049 0.000 2.012 56 E HA -0.245 4.105 4.350 -0.000 0.000 0.197 56 E C 0.848 177.295 176.600 -0.255 0.000 1.007 56 E CA 1.477 57.548 56.400 -0.548 0.000 0.816 56 E CB 0.183 29.403 29.700 -0.800 0.000 0.762 56 E HN 0.589 nan 8.360 nan 0.000 0.451 57 D N 0.642 120.954 120.400 -0.147 0.000 2.092 57 D HA -0.199 4.441 4.640 -0.000 0.000 0.193 57 D C 2.225 178.524 176.300 -0.002 0.000 0.994 57 D CA 0.949 54.903 54.000 -0.076 0.000 0.828 57 D CB -0.487 40.283 40.800 -0.050 0.000 0.963 57 D HN 0.248 nan 8.370 nan 0.000 0.450 58 L N -0.146 121.099 121.223 0.038 0.000 1.990 58 L HA -0.218 4.122 4.340 -0.000 0.000 0.213 58 L C 2.463 179.448 176.870 0.191 0.000 1.072 58 L CA 1.125 56.020 54.840 0.091 0.000 0.755 58 L CB -0.435 41.667 42.059 0.072 0.000 0.889 58 L HN -0.002 nan 8.230 nan 0.000 0.432 59 F N 0.914 120.913 119.950 0.082 0.000 2.075 59 F HA -0.203 4.324 4.527 -0.000 0.000 0.297 59 F C 2.725 178.694 175.800 0.283 0.000 1.113 59 F CA 1.538 59.671 58.000 0.220 0.000 1.218 59 F CB -0.386 38.810 39.000 0.328 0.000 0.984 59 F HN -0.138 nan 8.300 nan 0.000 0.472 60 R N 0.007 120.477 120.500 -0.051 0.000 2.127 60 R HA -0.176 4.164 4.340 -0.000 0.000 0.238 60 R C 2.300 178.501 176.300 -0.166 0.000 1.134 60 R CA 1.462 57.437 56.100 -0.208 0.000 0.975 60 R CB -0.585 29.646 30.300 -0.116 0.000 0.865 60 R HN 0.412 nan 8.270 nan 0.000 0.447 61 E N -0.085 120.078 120.200 -0.063 0.000 2.152 61 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 61 E C 1.626 178.198 176.600 -0.047 0.000 0.983 61 E CA 0.753 57.124 56.400 -0.049 0.000 0.818 61 E CB -0.014 29.684 29.700 -0.004 0.000 0.758 61 E HN 0.396 nan 8.360 nan 0.000 0.467 62 W N 1.004 122.206 121.300 -0.163 0.000 2.381 62 W HA -0.186 4.474 4.660 0.000 0.000 0.301 62 W C 1.912 178.285 176.519 -0.242 0.000 1.205 62 W CA 0.887 58.139 57.345 -0.155 0.000 1.285 62 W CB -0.541 28.860 29.460 -0.098 0.000 1.133 62 W HN 0.096 nan 8.180 nan 0.000 0.521 63 L N 2.216 123.132 121.223 -0.512 0.000 1.970 63 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 63 L C 2.716 179.234 176.870 -0.586 0.000 1.071 63 L CA 2.717 57.090 54.840 -0.779 0.000 0.751 63 L CB -1.516 40.208 42.059 -0.560 0.000 0.889 63 L HN 0.116 nan 8.230 nan 0.000 0.432 64 K N -0.929 119.250 120.400 -0.368 0.000 2.127 64 K HA -0.248 4.072 4.320 -0.000 0.000 0.208 64 K C 1.476 177.914 176.600 -0.269 0.000 1.047 64 K CA 2.097 58.227 56.287 -0.261 0.000 0.927 64 K CB -0.174 32.220 32.500 -0.176 0.000 0.716 64 K HN 0.409 nan 8.250 nan 0.000 0.450 65 D N -0.823 119.388 120.400 -0.314 0.000 2.289 65 D HA -0.031 4.609 4.640 -0.000 0.000 0.207 65 D C 1.410 177.503 176.300 -0.344 0.000 0.966 65 D CA 0.948 54.788 54.000 -0.267 0.000 0.868 65 D CB 0.250 40.932 40.800 -0.197 0.000 0.943 65 D HN 0.251 nan 8.370 nan 0.000 0.514 66 T N -1.091 113.118 114.554 -0.576 0.000 2.953 66 T HA -0.031 4.319 4.350 -0.000 0.000 0.247 66 T C 2.038 176.505 174.700 -0.390 0.000 1.029 66 T CA 1.053 62.804 62.100 -0.581 0.000 1.144 66 T CB 0.018 68.211 68.868 -1.125 0.000 0.870 66 T HN 0.390 nan 8.240 nan 0.000 0.446 67 C N 0.400 119.458 119.300 -0.403 0.000 3.403 67 C HA 0.732 5.192 4.460 -0.000 0.000 0.317 67 C C 1.829 176.700 174.990 -0.197 0.000 1.346 67 C CA -0.109 58.756 59.018 -0.256 0.000 1.743 67 C CB -0.379 27.210 27.740 -0.251 0.000 2.308 67 C HN 0.691 nan 8.230 nan 0.000 0.675 68 G N 1.338 110.007 108.800 -0.219 0.000 2.130 68 G HA2 0.220 4.180 3.960 -0.000 0.000 0.216 68 G HA3 0.220 4.180 3.960 -0.000 0.000 0.216 68 G C 0.278 175.092 174.900 -0.143 0.000 0.999 68 G CA 0.278 45.281 45.100 -0.161 0.000 0.686 68 G HN 1.467 nan 8.290 nan 0.000 0.515 69 A N -0.185 122.532 122.820 -0.172 0.000 2.475 69 A HA 0.578 4.898 4.320 -0.000 0.000 0.239 69 A C 0.787 178.305 177.584 -0.110 0.000 1.087 69 A CA 0.997 52.954 52.037 -0.135 0.000 0.779 69 A CB 0.179 19.086 19.000 -0.155 0.000 1.036 69 A HN 1.682 nan 8.150 nan 0.000 0.506 70 N N -0.986 117.666 118.700 -0.079 0.000 2.813 70 N HA 0.585 5.325 4.740 -0.000 0.000 0.320 70 N C 0.880 176.358 175.510 -0.052 0.000 1.315 70 N CA 0.029 53.041 53.050 -0.063 0.000 0.871 70 N CB 0.350 38.808 38.487 -0.048 0.000 1.241 70 N HN 0.600 nan 8.380 nan 0.000 0.602 71 A N -0.036 122.760 122.820 -0.041 0.000 1.884 71 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 71 A C 1.997 179.573 177.584 -0.013 0.000 1.197 71 A CA 2.276 54.296 52.037 -0.029 0.000 0.637 71 A CB -1.078 17.908 19.000 -0.023 0.000 0.827 71 A HN 0.801 nan 8.150 nan 0.000 0.450 72 K N -0.969 119.425 120.400 -0.010 0.000 2.062 72 K HA -0.166 4.154 4.320 -0.000 0.000 0.205 72 K C 2.296 178.902 176.600 0.010 0.000 1.051 72 K CA 1.478 57.767 56.287 0.003 0.000 0.941 72 K CB -0.179 32.320 32.500 -0.001 0.000 0.719 72 K HN 0.601 nan 8.250 nan 0.000 0.440 73 Q N 0.248 120.043 119.800 -0.008 0.000 2.030 73 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 73 Q C 2.231 178.233 176.000 0.003 0.000 0.986 73 Q CA 2.552 58.348 55.803 -0.012 0.000 0.843 73 Q CB -0.121 28.591 28.738 -0.042 0.000 0.904 73 Q HN 0.454 nan 8.270 nan 0.000 0.420 74 S N 0.278 115.966 115.700 -0.019 0.000 2.383 74 S HA -0.192 4.277 4.470 -0.000 0.000 0.227 74 S C 1.923 176.598 174.600 0.124 0.000 1.026 74 S CA 0.992 59.186 58.200 -0.009 0.000 0.981 74 S CB -0.287 62.861 63.200 -0.087 0.000 0.818 74 S HN 0.273 nan 8.310 nan 0.000 0.472 75 R N 1.425 121.984 120.500 0.098 0.000 2.083 75 R HA -0.152 4.188 4.340 -0.000 0.000 0.237 75 R C 1.504 177.942 176.300 0.231 0.000 1.137 75 R CA 2.148 58.347 56.100 0.164 0.000 0.951 75 R CB -0.701 29.652 30.300 0.089 0.000 0.851 75 R HN 0.466 nan 8.270 nan 0.000 0.434 76 D N 0.109 120.594 120.400 0.140 0.000 2.117 76 D HA -0.161 4.479 4.640 -0.000 0.000 0.198 76 D C 1.954 178.351 176.300 0.162 0.000 0.982 76 D CA 1.108 55.181 54.000 0.121 0.000 0.828 76 D CB -0.723 40.117 40.800 0.067 0.000 0.967 76 D HN 0.301 nan 8.370 nan 0.000 0.464 77 C N 0.440 119.840 119.300 0.167 0.000 2.432 77 C HA -0.180 4.280 4.460 -0.000 0.000 0.277 77 C C 2.594 177.770 174.990 0.309 0.000 1.249 77 C CA 0.385 59.508 59.018 0.175 0.000 1.725 77 C CB -1.470 26.378 27.740 0.180 0.000 2.028 77 C HN 0.278 nan 8.230 nan 0.000 0.477 78 F N 2.078 122.261 119.950 0.390 0.000 2.026 78 F HA 0.081 4.608 4.527 -0.000 0.000 0.296 78 F C 2.285 178.200 175.800 0.192 0.000 1.133 78 F CA 2.335 60.611 58.000 0.459 0.000 1.188 78 F CB -1.129 38.189 39.000 0.531 0.000 0.968 78 F HN 0.232 nan 8.300 nan 0.000 0.476 79 G N -0.467 108.414 108.800 0.135 0.000 2.475 79 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.220 79 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.220 79 G C 1.924 176.855 174.900 0.052 0.000 1.125 79 G CA 1.151 46.247 45.100 -0.006 0.000 0.755 79 G HN 0.678 nan 8.290 nan 0.000 0.565 80 C N 0.235 119.612 119.300 0.128 0.000 2.442 80 C HA 0.067 4.527 4.460 -0.000 0.000 0.279 80 C C 2.886 177.880 174.990 0.007 0.000 1.237 80 C CA 1.184 60.308 59.018 0.177 0.000 1.722 80 C CB -1.178 26.583 27.740 0.035 0.000 2.056 80 C HN 0.396 nan 8.230 nan 0.000 0.469 81 L N 0.715 121.776 121.223 -0.270 0.000 2.017 81 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 81 L C 3.051 179.622 176.870 -0.498 0.000 1.073 81 L CA 2.079 56.621 54.840 -0.497 0.000 0.745 81 L CB -0.926 40.413 42.059 -1.199 0.000 0.894 81 L HN 0.446 nan 8.230 nan 0.000 0.432 82 R N 0.508 120.631 120.500 -0.629 0.000 2.119 82 R HA -0.244 4.096 4.340 -0.000 0.000 0.246 82 R C 2.112 178.380 176.300 -0.054 0.000 1.146 82 R CA 2.039 57.969 56.100 -0.283 0.000 0.962 82 R CB -0.135 29.910 30.300 -0.425 0.000 0.863 82 R HN 0.411 nan 8.270 nan 0.000 0.442 83 E N -1.035 119.166 120.200 0.002 0.000 2.107 83 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 83 E C 1.518 178.168 176.600 0.084 0.000 0.982 83 E CA 1.062 57.500 56.400 0.065 0.000 0.809 83 E CB -0.203 29.582 29.700 0.142 0.000 0.756 83 E HN 0.465 nan 8.360 nan 0.000 0.459 84 W N 0.608 121.913 121.300 0.008 0.000 2.338 84 W HA -0.279 4.381 4.660 -0.000 0.000 0.304 84 W C 2.109 178.700 176.519 0.119 0.000 1.212 84 W CA 1.334 58.750 57.345 0.118 0.000 1.264 84 W CB -0.320 29.243 29.460 0.172 0.000 1.142 84 W HN 0.086 nan 8.180 nan 0.000 0.512 85 C N 0.383 119.914 119.300 0.385 0.000 2.429 85 C HA -0.184 4.276 4.460 -0.000 0.000 0.277 85 C C 2.204 177.199 174.990 0.009 0.000 1.262 85 C CA 1.377 60.556 59.018 0.268 0.000 1.733 85 C CB -1.248 26.672 27.740 0.301 0.000 2.010 85 C HN 0.325 nan 8.230 nan 0.000 0.483 86 D N 0.722 121.108 120.400 -0.024 0.000 2.309 86 D HA -0.043 4.597 4.640 -0.000 0.000 0.212 86 D C 2.025 178.182 176.300 -0.238 0.000 0.968 86 D CA 1.378 55.324 54.000 -0.090 0.000 0.882 86 D CB -0.148 40.618 40.800 -0.057 0.000 0.918 86 D HN 0.584 nan 8.370 nan 0.000 0.503 87 A N -1.003 121.567 122.820 -0.416 0.000 2.063 87 A HA 0.140 4.460 4.320 -0.000 0.000 0.211 87 A C 1.289 178.165 177.584 -1.181 0.000 1.177 87 A CA 0.341 51.874 52.037 -0.840 0.000 0.759 87 A CB 0.135 18.472 19.000 -1.104 0.000 0.857 87 A HN 0.122 nan 8.150 nan 0.000 0.468 88 F N -2.162 117.410 119.950 -0.630 0.000 2.815 88 F HA 0.355 4.882 4.527 -0.000 0.000 0.328 88 F C 0.562 176.128 175.800 -0.391 0.000 0.982 88 F CA -0.802 56.802 58.000 -0.660 0.000 1.154 88 F CB 0.021 38.264 39.000 -1.261 0.000 0.980 88 F HN 0.100 nan 8.300 nan 0.000 0.603 89 L N 0.000 121.164 121.223 -0.098 0.000 2.949 89 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 89 L CA 0.000 54.882 54.840 0.071 0.000 0.813 89 L CB 0.000 42.170 42.059 0.185 0.000 0.961 89 L HN 0.000 nan 8.230 nan 0.000 0.502