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 2qow_1_M DATA FIRST_RESID 1 DATA SEQUENCE ARIAGINIPD HKHAVIALTS IYGVGKTRSK AILAAAGIAE DVKISELSEG DATA SEQUENCE QIDTLRDEVA KFVVEGDLRR EISMSIKRLM DLGCYRGLRH RRGLPVRGQR DATA SEQUENCE TKTNARTRKG PRK 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 0.000 177.590 177.584 0.010 0.000 1.274 1 A CA 0.000 52.043 52.037 0.011 0.000 0.836 1 A CB 0.000 19.005 19.000 0.009 0.000 0.831 2 R N 1.195 121.700 120.500 0.007 0.000 2.152 2 R HA 0.174 4.514 4.340 0.000 0.000 0.232 2 R C 1.322 177.625 176.300 0.006 0.000 1.117 2 R CA 1.772 57.874 56.100 0.004 0.000 0.981 2 R CB -0.757 29.545 30.300 0.003 0.000 0.870 2 R HN 0.971 nan 8.270 nan 0.000 0.451 3 I N -1.710 118.866 120.570 0.009 0.000 4.902 3 I HA -0.468 3.702 4.170 0.000 0.000 0.038 3 I C 1.247 177.373 176.117 0.016 0.000 0.635 3 I CA 1.696 63.004 61.300 0.013 0.000 0.240 3 I CB -1.401 36.608 38.000 0.016 0.000 0.337 3 I HN 0.208 nan 8.210 nan 0.000 0.150 4 A N 2.156 124.987 122.820 0.019 0.000 2.261 4 A HA 0.505 4.825 4.320 0.000 0.000 0.208 4 A C 0.940 178.535 177.584 0.018 0.000 1.223 4 A CA 1.359 53.411 52.037 0.024 0.000 0.833 4 A CB -1.193 17.828 19.000 0.035 0.000 0.830 4 A HN 2.179 nan 8.150 nan 0.000 0.483 5 G N -1.625 107.182 108.800 0.011 0.000 2.784 5 G HA2 0.125 4.085 3.960 0.000 0.000 0.686 5 G HA3 0.125 4.085 3.960 0.000 0.000 0.686 5 G C 0.194 175.093 174.900 -0.002 0.000 1.156 5 G CA -0.512 44.593 45.100 0.008 0.000 0.757 5 G HN 0.946 nan 8.290 nan 0.000 0.642 6 I N -0.537 120.031 120.570 -0.003 0.000 4.896 6 I HA -0.397 3.773 4.170 0.000 0.000 0.038 6 I C 1.247 177.350 176.117 -0.022 0.000 0.635 6 I CA 1.805 63.097 61.300 -0.014 0.000 0.268 6 I CB -1.442 36.545 38.000 -0.022 0.000 0.352 6 I HN 0.966 nan 8.210 nan 0.000 0.150 7 N N 4.018 122.692 118.700 -0.043 0.000 1.939 7 N HA 0.046 4.786 4.740 0.000 0.000 0.301 7 N C -0.373 175.125 175.510 -0.020 0.000 1.353 7 N CA 0.596 53.617 53.050 -0.048 0.000 0.851 7 N CB -0.336 38.111 38.487 -0.067 0.000 1.153 7 N HN 0.374 nan 8.380 nan 0.000 0.496 8 I N 0.581 121.144 120.570 -0.012 0.000 2.692 8 I HA 0.336 4.506 4.170 0.000 0.000 0.285 8 I C -2.257 173.872 176.117 0.020 0.000 1.191 8 I CA -2.179 59.125 61.300 0.006 0.000 1.128 8 I CB 0.301 38.308 38.000 0.011 0.000 1.585 8 I HN 0.188 nan 8.210 nan 0.000 0.558 9 P HA 0.242 nan 4.420 nan 0.000 0.271 9 P C -0.841 176.506 177.300 0.078 0.000 1.216 9 P CA 0.434 63.558 63.100 0.040 0.000 0.771 9 P CB 1.452 33.170 31.700 0.031 0.000 0.864 10 D N 1.227 121.711 120.400 0.140 0.000 2.609 10 D HA 0.165 4.805 4.640 0.000 0.000 0.239 10 D C 0.171 176.733 176.300 0.436 0.000 1.229 10 D CA -0.242 53.917 54.000 0.266 0.000 0.808 10 D CB 0.970 42.005 40.800 0.392 0.000 1.448 10 D HN 0.476 nan 8.370 nan 0.000 0.433 11 H N -1.506 117.577 119.070 0.022 0.000 3.904 11 H HA -0.155 4.401 4.556 0.000 0.000 0.189 11 H C -0.149 175.223 175.328 0.073 0.000 0.960 11 H CA 1.260 57.328 56.048 0.033 0.000 1.226 11 H CB -0.899 28.879 29.762 0.026 0.000 1.078 11 H HN 0.066 nan 8.280 nan 0.000 0.347 12 K N 1.797 122.316 120.400 0.199 0.000 2.185 12 K HA 0.279 4.599 4.320 0.000 0.000 0.269 12 K C 0.156 176.888 176.600 0.219 0.000 0.987 12 K CA -0.402 56.005 56.287 0.199 0.000 0.865 12 K CB 0.707 33.276 32.500 0.115 0.000 1.090 12 K HN 0.468 nan 8.250 nan 0.000 0.450 13 H N 0.821 119.904 119.070 0.022 0.000 3.058 13 H HA -0.127 4.429 4.556 0.000 0.000 0.347 13 H C 1.400 176.733 175.328 0.010 0.000 1.087 13 H CA 0.205 56.259 56.048 0.011 0.000 1.375 13 H CB 0.650 30.417 29.762 0.009 0.000 1.312 13 H HN 0.761 nan 8.280 nan 0.000 0.607 14 A N 3.232 126.122 122.820 0.116 0.000 1.870 14 A HA -0.283 4.037 4.320 0.000 0.000 0.219 14 A C 2.626 180.248 177.584 0.063 0.000 1.224 14 A CA 3.160 55.236 52.037 0.065 0.000 0.650 14 A CB -1.341 17.682 19.000 0.038 0.000 0.836 14 A HN 0.670 nan 8.150 nan 0.000 0.454 15 V N -1.181 118.772 119.914 0.066 0.000 2.231 15 V HA -0.306 3.814 4.120 0.000 0.000 0.250 15 V C 2.370 178.484 176.094 0.034 0.000 1.058 15 V CA 2.253 64.577 62.300 0.041 0.000 1.022 15 V CB -1.106 30.737 31.823 0.034 0.000 0.640 15 V HN 0.559 nan 8.190 nan 0.000 0.445 16 I N 0.627 121.218 120.570 0.034 0.000 2.756 16 I HA -0.060 4.110 4.170 0.000 0.000 0.262 16 I C 2.409 178.543 176.117 0.028 0.000 1.225 16 I CA 1.191 62.499 61.300 0.012 0.000 1.472 16 I CB -0.319 37.664 38.000 -0.027 0.000 1.094 16 I HN 0.406 nan 8.210 nan 0.000 0.454 17 A N 0.709 123.558 122.820 0.048 0.000 1.874 17 A HA -0.052 4.268 4.320 0.000 0.000 0.214 17 A C 2.117 179.718 177.584 0.028 0.000 1.189 17 A CA 0.915 52.978 52.037 0.044 0.000 0.615 17 A CB -0.714 18.318 19.000 0.054 0.000 0.830 17 A HN 0.441 nan 8.150 nan 0.000 0.443 18 L N 0.609 121.850 121.223 0.029 0.000 2.191 18 L HA -0.172 4.168 4.340 0.000 0.000 0.212 18 L C 2.926 179.812 176.870 0.026 0.000 1.103 18 L CA 1.639 56.496 54.840 0.028 0.000 0.769 18 L CB -0.981 41.097 42.059 0.033 0.000 0.908 18 L HN 0.678 nan 8.230 nan 0.000 0.438 19 T N -3.716 110.852 114.554 0.023 0.000 2.760 19 T HA -0.223 4.127 4.350 0.000 0.000 0.269 19 T C 1.524 176.229 174.700 0.008 0.000 1.047 19 T CA 1.576 63.689 62.100 0.021 0.000 1.139 19 T CB -0.641 68.235 68.868 0.014 0.000 0.855 19 T HN 0.259 nan 8.240 nan 0.000 0.471 20 S N 1.425 117.120 115.700 -0.008 0.000 3.054 20 S HA 0.348 4.818 4.470 0.000 0.000 0.243 20 S C 0.277 174.830 174.600 -0.077 0.000 1.013 20 S CA -0.065 58.109 58.200 -0.043 0.000 1.119 20 S CB -0.952 62.224 63.200 -0.040 0.000 0.838 20 S HN 0.539 nan 8.310 nan 0.000 0.505 21 I N -0.324 120.222 120.570 -0.039 0.000 2.646 21 I HA 0.267 4.437 4.170 0.000 0.000 0.299 21 I C 0.435 176.569 176.117 0.029 0.000 1.036 21 I CA -0.922 60.359 61.300 -0.032 0.000 1.074 21 I CB 1.807 39.832 38.000 0.041 0.000 1.258 21 I HN 0.146 nan 8.210 nan 0.000 0.430 22 Y N 2.659 122.972 120.300 0.022 0.000 2.680 22 Y HA -0.019 4.531 4.550 -0.000 0.000 0.303 22 Y C 1.570 177.477 175.900 0.012 0.000 1.166 22 Y CA 0.141 58.247 58.100 0.009 0.000 1.344 22 Y CB 0.335 38.790 38.460 -0.009 0.000 1.002 22 Y HN 0.714 nan 8.280 nan 0.000 0.537 23 G N -0.256 108.659 108.800 0.192 0.000 5.364 23 G HA2 0.302 4.262 3.960 0.000 0.000 0.220 23 G HA3 0.302 4.262 3.960 0.000 0.000 0.220 23 G C -1.191 173.888 174.900 0.298 0.000 0.838 23 G CA 0.164 45.367 45.100 0.171 0.000 0.727 23 G HN 0.041 nan 8.290 nan 0.000 0.303 24 V N -1.787 118.255 119.914 0.213 0.000 2.686 24 V HA 1.005 5.125 4.120 0.000 0.000 0.306 24 V C 0.170 176.324 176.094 0.099 0.000 1.065 24 V CA 0.057 62.465 62.300 0.181 0.000 0.894 24 V CB 1.462 33.378 31.823 0.155 0.000 1.004 24 V HN 0.503 nan 8.190 nan 0.000 0.424 25 G N 3.103 111.944 108.800 0.068 0.000 3.212 25 G HA2 0.437 4.397 3.960 0.000 0.000 0.188 25 G HA3 0.437 4.397 3.960 0.000 0.000 0.188 25 G C 0.071 174.982 174.900 0.018 0.000 1.254 25 G CA -0.406 44.718 45.100 0.041 0.000 0.957 25 G HN 0.746 nan 8.290 nan 0.000 0.596 26 K N -0.703 119.703 120.400 0.011 0.000 1.973 26 K HA -0.101 4.219 4.320 0.000 0.000 0.212 26 K C 2.798 179.393 176.600 -0.008 0.000 1.047 26 K CA 2.113 58.401 56.287 0.002 0.000 0.937 26 K CB -0.711 31.789 32.500 0.000 0.000 0.721 26 K HN 0.429 nan 8.250 nan 0.000 0.440 27 T N 1.087 115.634 114.554 -0.012 0.000 2.620 27 T HA -0.244 4.106 4.350 0.000 0.000 0.267 27 T C 1.898 176.569 174.700 -0.048 0.000 1.044 27 T CA 1.569 63.654 62.100 -0.026 0.000 1.161 27 T CB -0.255 68.597 68.868 -0.026 0.000 0.862 27 T HN 0.271 nan 8.240 nan 0.000 0.438 28 R N 0.132 120.592 120.500 -0.066 0.000 2.148 28 R HA 0.022 4.362 4.340 0.000 0.000 0.223 28 R C 2.781 179.039 176.300 -0.069 0.000 1.088 28 R CA 1.186 57.218 56.100 -0.113 0.000 0.985 28 R CB -0.250 29.943 30.300 -0.178 0.000 0.880 28 R HN 0.331 nan 8.270 nan 0.000 0.451 29 S N 0.177 115.857 115.700 -0.032 0.000 2.388 29 S HA 0.014 4.484 4.470 0.000 0.000 0.223 29 S C 1.580 176.174 174.600 -0.010 0.000 1.034 29 S CA 0.632 58.825 58.200 -0.012 0.000 0.963 29 S CB 0.146 63.349 63.200 0.006 0.000 0.827 29 S HN 0.231 nan 8.310 nan 0.000 0.481 30 K N 0.711 121.105 120.400 -0.010 0.000 2.281 30 K HA -0.009 4.311 4.320 0.000 0.000 0.203 30 K C 1.827 178.420 176.600 -0.012 0.000 1.046 30 K CA 1.115 57.398 56.287 -0.006 0.000 0.938 30 K CB -0.148 32.349 32.500 -0.006 0.000 0.737 30 K HN 0.439 nan 8.250 nan 0.000 0.458 31 A N 0.632 123.437 122.820 -0.024 0.000 2.035 31 A HA 0.100 4.420 4.320 0.000 0.000 0.208 31 A C 1.855 179.422 177.584 -0.028 0.000 1.206 31 A CA -0.130 51.890 52.037 -0.028 0.000 0.773 31 A CB -0.052 18.924 19.000 -0.040 0.000 0.878 31 A HN 0.187 nan 8.150 nan 0.000 0.469 32 I N 0.190 120.740 120.570 -0.033 0.000 2.315 32 I HA -0.195 3.975 4.170 0.000 0.000 0.248 32 I C 1.984 178.094 176.117 -0.013 0.000 1.117 32 I CA 1.099 62.383 61.300 -0.027 0.000 1.404 32 I CB -0.031 37.952 38.000 -0.028 0.000 1.071 32 I HN 0.313 nan 8.210 nan 0.000 0.419 33 L N 0.698 121.917 121.223 -0.007 0.000 2.079 33 L HA -0.211 4.129 4.340 0.000 0.000 0.210 33 L C 2.848 179.716 176.870 -0.004 0.000 1.081 33 L CA 1.202 56.041 54.840 -0.001 0.000 0.752 33 L CB -1.106 40.956 42.059 0.004 0.000 0.896 33 L HN 0.297 nan 8.230 nan 0.000 0.433 34 A N 0.615 123.432 122.820 -0.006 0.000 1.859 34 A HA -0.240 4.080 4.320 0.000 0.000 0.217 34 A C 2.505 180.085 177.584 -0.007 0.000 1.198 34 A CA 2.117 54.150 52.037 -0.007 0.000 0.629 34 A CB -0.885 18.109 19.000 -0.009 0.000 0.830 34 A HN 0.404 nan 8.150 nan 0.000 0.446 35 A N -0.906 121.909 122.820 -0.008 0.000 2.121 35 A HA 0.297 4.617 4.320 0.000 0.000 0.218 35 A C 2.258 179.839 177.584 -0.004 0.000 1.154 35 A CA 1.715 53.748 52.037 -0.007 0.000 0.679 35 A CB -0.659 18.336 19.000 -0.009 0.000 0.795 35 A HN 1.023 nan 8.150 nan 0.000 0.458 36 A N -1.836 120.982 122.820 -0.004 0.000 1.975 36 A HA 0.399 4.719 4.320 0.000 0.000 0.215 36 A C 1.928 179.510 177.584 -0.003 0.000 1.170 36 A CA 1.444 53.480 52.037 -0.001 0.000 0.656 36 A CB -0.573 18.427 19.000 0.000 0.000 0.821 36 A HN 1.771 nan 8.150 nan 0.000 0.449 37 G N -1.430 107.367 108.800 -0.004 0.000 2.163 37 G HA2 -0.132 3.828 3.960 0.000 0.000 0.213 37 G HA3 -0.132 3.828 3.960 0.000 0.000 0.213 37 G C -0.049 174.847 174.900 -0.006 0.000 0.991 37 G CA 0.093 45.190 45.100 -0.005 0.000 0.653 37 G HN 0.578 nan 8.290 nan 0.000 0.518 38 I N 0.212 120.779 120.570 -0.006 0.000 2.493 38 I HA 0.811 4.981 4.170 0.000 0.000 0.298 38 I C 0.960 177.074 176.117 -0.005 0.000 0.998 38 I CA -0.882 60.413 61.300 -0.007 0.000 1.137 38 I CB 0.887 38.883 38.000 -0.006 0.000 1.310 38 I HN 0.232 nan 8.210 nan 0.000 0.445 39 A N 5.049 127.864 122.820 -0.008 0.000 2.251 39 A HA 0.242 4.562 4.320 0.000 0.000 0.277 39 A C 0.968 178.558 177.584 0.009 0.000 1.313 39 A CA 0.134 52.169 52.037 -0.003 0.000 0.813 39 A CB 0.177 19.170 19.000 -0.011 0.000 1.210 39 A HN 0.787 nan 8.150 nan 0.000 0.509 40 E N -0.716 119.499 120.200 0.025 0.000 2.476 40 E HA 0.033 4.383 4.350 0.000 0.000 0.199 40 E C -0.309 176.359 176.600 0.112 0.000 1.021 40 E CA 0.876 57.310 56.400 0.056 0.000 0.907 40 E CB -0.151 29.580 29.700 0.053 0.000 0.974 40 E HN 0.782 nan 8.360 nan 0.000 0.489 41 D N 0.567 120.998 120.400 0.052 0.000 2.402 41 D HA 0.031 4.671 4.640 0.000 0.000 0.216 41 D C 0.487 176.608 176.300 -0.298 0.000 1.128 41 D CA -0.258 53.702 54.000 -0.067 0.000 0.833 41 D CB 0.334 41.098 40.800 -0.061 0.000 0.971 41 D HN -0.084 nan 8.370 nan 0.000 0.503 42 V N -0.695 119.149 119.914 -0.116 0.000 2.427 42 V HA 0.359 4.479 4.120 0.000 0.000 0.268 42 V C 0.011 176.052 176.094 -0.088 0.000 1.046 42 V CA -1.158 61.078 62.300 -0.108 0.000 0.970 42 V CB 0.314 32.106 31.823 -0.052 0.000 1.001 42 V HN -0.157 nan 8.190 nan 0.000 0.476 43 K N 4.140 124.468 120.400 -0.120 0.000 2.185 43 K HA 0.511 4.831 4.320 0.000 0.000 0.271 43 K C 0.407 176.973 176.600 -0.057 0.000 1.013 43 K CA -0.450 55.796 56.287 -0.069 0.000 0.943 43 K CB 0.815 33.260 32.500 -0.092 0.000 0.998 43 K HN 0.604 nan 8.250 nan 0.000 0.468 44 I N 0.748 121.300 120.570 -0.030 0.000 3.456 44 I HA -0.098 4.072 4.170 0.000 0.000 0.291 44 I C 0.120 176.193 176.117 -0.072 0.000 1.307 44 I CA 0.758 62.039 61.300 -0.031 0.000 1.333 44 I CB -0.689 37.313 38.000 0.005 0.000 1.032 44 I HN 0.386 nan 8.210 nan 0.000 0.506 45 S N 1.546 117.168 115.700 -0.129 0.000 2.815 45 S HA 0.191 4.661 4.470 0.000 0.000 0.254 45 S C 0.750 175.283 174.600 -0.112 0.000 1.197 45 S CA 0.039 58.131 58.200 -0.179 0.000 1.216 45 S CB -0.595 62.424 63.200 -0.302 0.000 0.871 45 S HN 0.695 nan 8.310 nan 0.000 0.473 46 E N -1.357 118.798 120.200 -0.075 0.000 1.376 46 E HA 0.044 4.394 4.350 0.000 0.000 0.202 46 E C -0.220 176.357 176.600 -0.039 0.000 0.934 46 E CA -0.450 55.917 56.400 -0.055 0.000 0.997 46 E CB -0.622 29.043 29.700 -0.057 0.000 4.505 46 E HN 0.190 nan 8.360 nan 0.000 0.688 47 L N 3.018 124.219 121.223 -0.036 0.000 2.852 47 L HA 0.063 4.403 4.340 0.000 0.000 0.281 47 L C 0.077 176.936 176.870 -0.018 0.000 1.110 47 L CA 0.883 55.709 54.840 -0.024 0.000 1.030 47 L CB -0.667 41.382 42.059 -0.018 0.000 1.405 47 L HN 0.224 nan 8.230 nan 0.000 0.464 48 S N 2.505 118.195 115.700 -0.017 0.000 2.589 48 S HA -0.020 4.450 4.470 0.000 0.000 0.265 48 S C 1.243 175.838 174.600 -0.008 0.000 1.342 48 S CA -0.458 57.735 58.200 -0.013 0.000 1.005 48 S CB 1.318 64.510 63.200 -0.012 0.000 0.909 48 S HN 0.690 nan 8.310 nan 0.000 0.555 49 E N 1.778 121.974 120.200 -0.006 0.000 2.086 49 E HA -0.206 4.144 4.350 0.000 0.000 0.205 49 E C 2.065 178.664 176.600 -0.002 0.000 1.027 49 E CA 1.948 58.346 56.400 -0.003 0.000 0.830 49 E CB -0.900 28.799 29.700 -0.002 0.000 0.751 49 E HN 0.793 nan 8.360 nan 0.000 0.456 50 G N -0.340 108.458 108.800 -0.003 0.000 2.469 50 G HA2 -0.354 3.606 3.960 0.000 0.000 0.220 50 G HA3 -0.354 3.606 3.960 0.000 0.000 0.220 50 G C 1.395 176.293 174.900 -0.002 0.000 1.136 50 G CA 1.256 46.355 45.100 -0.002 0.000 0.759 50 G HN 0.448 nan 8.290 nan 0.000 0.562 51 Q N -0.513 119.285 119.800 -0.004 0.000 2.033 51 Q HA 0.080 4.420 4.340 0.000 0.000 0.196 51 Q C 2.512 178.511 176.000 -0.001 0.000 0.970 51 Q CA 0.831 56.632 55.803 -0.005 0.000 0.828 51 Q CB -0.281 28.451 28.738 -0.009 0.000 0.895 51 Q HN 0.442 nan 8.270 nan 0.000 0.440 52 I N 2.519 123.088 120.570 -0.002 0.000 2.179 52 I HA -0.261 3.909 4.170 0.000 0.000 0.242 52 I C 1.989 178.110 176.117 0.005 0.000 1.088 52 I CA 1.681 62.983 61.300 0.002 0.000 1.357 52 I CB -0.562 37.438 38.000 0.001 0.000 1.051 52 I HN 0.174 nan 8.210 nan 0.000 0.409 53 D N -0.073 120.330 120.400 0.004 0.000 2.172 53 D HA -0.221 4.419 4.640 0.000 0.000 0.196 53 D C 1.958 178.263 176.300 0.008 0.000 0.999 53 D CA 2.172 56.176 54.000 0.006 0.000 0.856 53 D CB -0.088 40.714 40.800 0.004 0.000 0.934 53 D HN 0.530 nan 8.370 nan 0.000 0.453 54 T N 0.876 115.434 114.554 0.006 0.000 2.622 54 T HA -0.172 4.178 4.350 0.000 0.000 0.266 54 T C 2.356 177.063 174.700 0.011 0.000 1.047 54 T CA 1.822 63.926 62.100 0.007 0.000 1.159 54 T CB -0.844 68.026 68.868 0.004 0.000 0.863 54 T HN 0.234 nan 8.240 nan 0.000 0.422 55 L N 0.390 121.620 121.223 0.011 0.000 2.079 55 L HA -0.090 4.250 4.340 0.000 0.000 0.210 55 L C 3.014 179.898 176.870 0.022 0.000 1.081 55 L CA 1.438 56.288 54.840 0.016 0.000 0.752 55 L CB -0.847 41.221 42.059 0.015 0.000 0.896 55 L HN 0.116 nan 8.230 nan 0.000 0.433 56 R N 0.780 121.291 120.500 0.019 0.000 2.088 56 R HA -0.187 4.153 4.340 0.000 0.000 0.232 56 R C 1.754 178.070 176.300 0.025 0.000 1.136 56 R CA 2.408 58.521 56.100 0.021 0.000 0.926 56 R CB -0.285 30.025 30.300 0.016 0.000 0.837 56 R HN 0.315 nan 8.270 nan 0.000 0.429 57 D N -0.520 119.893 120.400 0.021 0.000 2.363 57 D HA -0.052 4.588 4.640 0.000 0.000 0.220 57 D C 1.472 177.788 176.300 0.027 0.000 0.994 57 D CA 0.505 54.519 54.000 0.023 0.000 0.890 57 D CB 0.359 41.169 40.800 0.017 0.000 0.906 57 D HN 0.297 nan 8.370 nan 0.000 0.530 58 E N -0.380 119.836 120.200 0.027 0.000 2.011 58 E HA -0.082 4.268 4.350 0.000 0.000 0.191 58 E C 1.876 178.501 176.600 0.042 0.000 0.980 58 E CA 0.321 56.737 56.400 0.027 0.000 0.814 58 E CB -0.030 29.681 29.700 0.018 0.000 0.775 58 E HN 0.011 nan 8.360 nan 0.000 0.454 59 V N 1.098 121.043 119.914 0.051 0.000 2.982 59 V HA -0.188 3.932 4.120 0.000 0.000 0.265 59 V C 1.886 178.052 176.094 0.121 0.000 1.122 59 V CA 1.702 64.056 62.300 0.089 0.000 1.143 59 V CB -0.602 31.279 31.823 0.096 0.000 0.726 59 V HN 0.452 nan 8.190 nan 0.000 0.507 60 A N -0.491 122.378 122.820 0.081 0.000 2.194 60 A HA -0.191 4.129 4.320 0.000 0.000 0.220 60 A C 2.070 179.705 177.584 0.085 0.000 1.162 60 A CA 1.617 53.696 52.037 0.071 0.000 0.674 60 A CB -0.429 18.599 19.000 0.047 0.000 0.789 60 A HN 0.506 nan 8.150 nan 0.000 0.470 61 K N -1.635 118.828 120.400 0.107 0.000 2.459 61 K HA 0.141 4.461 4.320 0.000 0.000 0.193 61 K C -0.672 176.057 176.600 0.215 0.000 1.030 61 K CA 0.110 56.468 56.287 0.119 0.000 1.026 61 K CB -0.154 32.400 32.500 0.091 0.000 0.809 61 K HN 0.439 nan 8.250 nan 0.000 0.504 62 F N 1.229 121.188 119.950 0.014 0.000 2.427 62 F HA 0.194 4.721 4.527 -0.000 0.000 0.348 62 F C -0.091 175.721 175.800 0.020 0.000 1.125 62 F CA -1.800 56.210 58.000 0.016 0.000 0.989 62 F CB 0.814 39.825 39.000 0.018 0.000 1.165 62 F HN -0.371 nan 8.300 nan 0.000 0.442 63 V N 6.454 126.187 119.914 -0.301 0.000 2.678 63 V HA 0.112 4.232 4.120 0.000 0.000 0.304 63 V C -0.114 175.833 176.094 -0.246 0.000 1.086 63 V CA 0.514 62.659 62.300 -0.258 0.000 1.246 63 V CB -0.346 31.298 31.823 -0.298 0.000 0.861 63 V HN 0.567 nan 8.190 nan 0.000 0.491 64 V N 2.398 122.264 119.914 -0.080 0.000 2.888 64 V HA 0.720 4.840 4.120 0.000 0.000 0.309 64 V C 0.294 176.423 176.094 0.058 0.000 1.114 64 V CA -0.781 61.521 62.300 0.003 0.000 0.940 64 V CB 1.647 33.505 31.823 0.058 0.000 1.021 64 V HN 0.816 nan 8.190 nan 0.000 0.426 65 E N 3.327 123.626 120.200 0.165 0.000 3.472 65 E HA -0.398 3.952 4.350 0.000 0.000 0.466 65 E C 1.577 178.252 176.600 0.125 0.000 1.624 65 E CA 2.165 58.757 56.400 0.320 0.000 1.184 65 E CB -1.880 27.989 29.700 0.283 0.000 1.266 65 E HN 1.452 nan 8.360 nan 0.000 0.416 66 G N 2.953 111.812 108.800 0.099 0.000 2.599 66 G HA2 -0.353 3.607 3.960 0.000 0.000 0.219 66 G HA3 -0.353 3.607 3.960 0.000 0.000 0.219 66 G C 1.010 175.905 174.900 -0.008 0.000 1.193 66 G CA 2.127 47.250 45.100 0.037 0.000 0.778 66 G HN 0.662 nan 8.290 nan 0.000 0.589 67 D N 0.217 120.609 120.400 -0.014 0.000 2.363 67 D HA 0.052 4.692 4.640 0.000 0.000 0.226 67 D C 2.199 178.457 176.300 -0.069 0.000 1.020 67 D CA 0.106 54.083 54.000 -0.039 0.000 0.892 67 D CB 0.127 40.906 40.800 -0.035 0.000 0.900 67 D HN 0.403 nan 8.370 nan 0.000 0.531 68 L N -0.210 120.967 121.223 -0.077 0.000 2.187 68 L HA 0.006 4.346 4.340 0.000 0.000 0.197 68 L C 2.615 179.402 176.870 -0.139 0.000 1.090 68 L CA 0.028 54.797 54.840 -0.119 0.000 0.781 68 L CB -0.087 41.905 42.059 -0.110 0.000 0.956 68 L HN -0.170 nan 8.230 nan 0.000 0.463 69 R N 0.271 120.665 120.500 -0.177 0.000 2.196 69 R HA -0.273 4.067 4.340 0.000 0.000 0.227 69 R C 2.131 178.354 176.300 -0.128 0.000 1.108 69 R CA 1.689 57.672 56.100 -0.194 0.000 0.884 69 R CB -1.138 29.035 30.300 -0.212 0.000 0.839 69 R HN 0.146 nan 8.270 nan 0.000 0.431 70 R N 1.128 121.570 120.500 -0.097 0.000 2.234 70 R HA -0.226 4.114 4.340 0.000 0.000 0.241 70 R C 2.148 178.403 176.300 -0.076 0.000 1.115 70 R CA 2.422 58.477 56.100 -0.074 0.000 0.913 70 R CB -0.831 29.436 30.300 -0.055 0.000 0.911 70 R HN 0.474 nan 8.270 nan 0.000 0.430 71 E N -0.353 119.802 120.200 -0.076 0.000 2.028 71 E HA -0.279 4.071 4.350 0.000 0.000 0.217 71 E C 2.061 178.613 176.600 -0.080 0.000 1.039 71 E CA 1.915 58.271 56.400 -0.073 0.000 0.882 71 E CB -0.509 29.143 29.700 -0.080 0.000 0.794 71 E HN 0.477 nan 8.360 nan 0.000 0.488 72 I N 0.965 121.479 120.570 -0.094 0.000 2.248 72 I HA -0.304 3.866 4.170 0.000 0.000 0.248 72 I C 2.107 178.163 176.117 -0.101 0.000 1.107 72 I CA 1.352 62.594 61.300 -0.096 0.000 1.373 72 I CB -0.013 37.922 38.000 -0.107 0.000 1.055 72 I HN 0.018 nan 8.210 nan 0.000 0.418 73 S N 0.405 116.042 115.700 -0.106 0.000 2.442 73 S HA -0.111 4.359 4.470 0.000 0.000 0.236 73 S C 1.723 176.267 174.600 -0.094 0.000 1.007 73 S CA 1.122 59.259 58.200 -0.105 0.000 0.965 73 S CB -0.067 63.074 63.200 -0.097 0.000 0.773 73 S HN 0.430 nan 8.310 nan 0.000 0.504 74 M N 1.032 120.584 119.600 -0.080 0.000 2.486 74 M HA 0.106 4.586 4.480 0.000 0.000 0.264 74 M C 2.396 178.657 176.300 -0.066 0.000 1.125 74 M CA 0.778 56.038 55.300 -0.066 0.000 1.144 74 M CB -1.418 31.150 32.600 -0.053 0.000 1.353 74 M HN 0.441 nan 8.290 nan 0.000 0.466 75 S N 0.639 116.297 115.700 -0.070 0.000 2.400 75 S HA -0.094 4.376 4.470 0.000 0.000 0.232 75 S C 1.810 176.364 174.600 -0.075 0.000 1.025 75 S CA 1.052 59.216 58.200 -0.060 0.000 0.993 75 S CB -0.687 62.479 63.200 -0.057 0.000 0.808 75 S HN 0.512 nan 8.310 nan 0.000 0.478 76 I N 1.037 121.535 120.570 -0.121 0.000 2.703 76 I HA 0.028 4.198 4.170 0.000 0.000 0.259 76 I C 2.763 178.795 176.117 -0.141 0.000 1.151 76 I CA 0.747 61.930 61.300 -0.196 0.000 1.470 76 I CB -0.253 37.547 38.000 -0.334 0.000 1.112 76 I HN 0.287 nan 8.210 nan 0.000 0.437 77 K N 1.954 122.294 120.400 -0.101 0.000 2.062 77 K HA -0.102 4.218 4.320 0.000 0.000 0.205 77 K C 2.102 178.677 176.600 -0.041 0.000 1.051 77 K CA 1.204 57.451 56.287 -0.066 0.000 0.941 77 K CB -0.128 32.337 32.500 -0.058 0.000 0.719 77 K HN 0.180 nan 8.250 nan 0.000 0.440 78 R N 0.673 121.150 120.500 -0.037 0.000 2.185 78 R HA -0.162 4.178 4.340 0.000 0.000 0.247 78 R C 2.230 178.524 176.300 -0.009 0.000 1.159 78 R CA 1.778 57.865 56.100 -0.021 0.000 0.988 78 R CB -0.324 29.964 30.300 -0.020 0.000 0.871 78 R HN 0.291 nan 8.270 nan 0.000 0.458 79 L N -3.772 117.447 121.223 -0.007 0.000 2.463 79 L HA 0.197 4.537 4.340 0.000 0.000 0.219 79 L C 1.819 178.700 176.870 0.018 0.000 1.088 79 L CA 0.828 55.677 54.840 0.015 0.000 0.849 79 L CB -0.293 41.788 42.059 0.037 0.000 1.012 79 L HN -0.089 nan 8.230 nan 0.000 0.468 80 M N 1.597 121.199 119.600 0.003 0.000 2.700 80 M HA -0.034 4.446 4.480 0.000 0.000 0.249 80 M C 0.183 176.484 176.300 0.002 0.000 1.082 80 M CA 1.013 56.316 55.300 0.006 0.000 1.077 80 M CB -0.385 32.210 32.600 -0.008 0.000 1.477 80 M HN 0.559 nan 8.290 nan 0.000 0.529 81 D N -0.800 119.600 120.400 0.001 0.000 2.673 81 D HA 0.119 4.759 4.640 0.000 0.000 0.278 81 D C 0.799 177.102 176.300 0.005 0.000 1.393 81 D CA -0.056 53.944 54.000 0.000 0.000 0.805 81 D CB -0.271 40.527 40.800 -0.005 0.000 1.110 81 D HN 0.330 nan 8.370 nan 0.000 0.476 82 L N -0.412 120.818 121.223 0.011 0.000 2.920 82 L HA 0.314 4.654 4.340 0.000 0.000 0.257 82 L C 1.319 178.200 176.870 0.019 0.000 1.150 82 L CA 0.392 55.240 54.840 0.015 0.000 0.959 82 L CB 0.660 42.730 42.059 0.019 0.000 1.321 82 L HN 0.250 nan 8.230 nan 0.000 0.555 83 G N 1.591 110.402 108.800 0.019 0.000 2.198 83 G HA2 -0.313 3.647 3.960 0.000 0.000 0.260 83 G HA3 -0.313 3.647 3.960 0.000 0.000 0.260 83 G C 0.367 175.288 174.900 0.035 0.000 1.025 83 G CA 0.340 45.452 45.100 0.020 0.000 0.769 83 G HN 0.480 nan 8.290 nan 0.000 0.507 84 C N -2.724 116.603 119.300 0.045 0.000 2.362 84 C HA 0.759 5.219 4.460 0.000 0.000 0.363 84 C C 1.740 176.786 174.990 0.095 0.000 1.220 84 C CA -0.567 58.497 59.018 0.077 0.000 2.379 84 C CB 0.675 28.463 27.740 0.080 0.000 2.351 84 C HN 0.565 nan 8.230 nan 0.000 0.582 85 Y N 2.204 122.508 120.300 0.007 0.000 2.014 85 Y HA -0.216 4.334 4.550 0.000 0.000 0.272 85 Y C 2.755 178.649 175.900 -0.010 0.000 1.164 85 Y CA 2.800 60.897 58.100 -0.005 0.000 1.114 85 Y CB -0.449 38.005 38.460 -0.010 0.000 0.961 85 Y HN 0.769 nan 8.280 nan 0.000 0.489 86 R N -0.153 120.392 120.500 0.075 0.000 2.119 86 R HA -0.192 4.148 4.340 0.000 0.000 0.246 86 R C 2.590 178.899 176.300 0.016 0.000 1.146 86 R CA 1.369 57.471 56.100 0.004 0.000 0.962 86 R CB -1.294 29.115 30.300 0.181 0.000 0.863 86 R HN 0.558 nan 8.270 nan 0.000 0.442 87 G N 1.677 110.508 108.800 0.052 0.000 2.587 87 G HA2 -0.260 3.700 3.960 0.000 0.000 0.217 87 G HA3 -0.260 3.700 3.960 0.000 0.000 0.217 87 G C 1.411 176.304 174.900 -0.011 0.000 1.240 87 G CA 1.025 46.156 45.100 0.052 0.000 0.794 87 G HN 0.125 nan 8.290 nan 0.000 0.580 88 L N -0.224 120.950 121.223 -0.081 0.000 1.990 88 L HA -0.147 4.193 4.340 0.000 0.000 0.213 88 L C 3.151 179.919 176.870 -0.169 0.000 1.072 88 L CA 1.487 56.260 54.840 -0.113 0.000 0.755 88 L CB -0.692 41.286 42.059 -0.134 0.000 0.889 88 L HN 0.125 nan 8.230 nan 0.000 0.432 89 R N -0.588 119.715 120.500 -0.329 0.000 2.170 89 R HA -0.166 4.174 4.340 0.000 0.000 0.242 89 R C 2.123 178.242 176.300 -0.300 0.000 1.145 89 R CA 1.227 57.092 56.100 -0.392 0.000 0.984 89 R CB -0.694 29.233 30.300 -0.621 0.000 0.869 89 R HN 0.563 nan 8.270 nan 0.000 0.455 90 H N 0.247 119.247 119.070 -0.117 0.000 2.399 90 H HA 0.037 4.593 4.556 0.000 0.000 0.300 90 H C 1.387 176.679 175.328 -0.060 0.000 1.048 90 H CA 1.033 57.038 56.048 -0.073 0.000 1.370 90 H CB 0.161 29.889 29.762 -0.057 0.000 1.428 90 H HN 0.116 nan 8.280 nan 0.000 0.534 91 R N 0.920 121.458 120.500 0.064 0.000 2.391 91 R HA 0.135 4.475 4.340 0.000 0.000 0.225 91 R C 1.243 177.540 176.300 -0.006 0.000 1.079 91 R CA 0.350 56.463 56.100 0.021 0.000 1.147 91 R CB -0.091 30.214 30.300 0.008 0.000 1.103 91 R HN 0.144 nan 8.270 nan 0.000 0.499 92 R N -1.492 118.998 120.500 -0.017 0.000 2.716 92 R HA 0.255 4.595 4.340 0.000 0.000 0.186 92 R C 0.307 176.591 176.300 -0.026 0.000 0.830 92 R CA 0.416 56.498 56.100 -0.031 0.000 1.059 92 R CB 1.059 31.326 30.300 -0.056 0.000 1.531 92 R HN 0.376 nan 8.270 nan 0.000 0.633 93 G N 1.603 110.383 108.800 -0.032 0.000 2.157 93 G HA2 -0.084 3.876 3.960 0.000 0.000 0.118 93 G HA3 -0.084 3.876 3.960 0.000 0.000 0.118 93 G C -0.385 174.487 174.900 -0.046 0.000 1.032 93 G CA -0.531 44.555 45.100 -0.023 0.000 0.697 93 G HN -0.016 nan 8.290 nan 0.000 0.495 94 L N 0.844 122.013 121.223 -0.091 0.000 2.330 94 L HA 0.639 4.979 4.340 0.000 0.000 0.271 94 L C -1.705 175.074 176.870 -0.151 0.000 1.013 94 L CA -2.696 52.081 54.840 -0.105 0.000 0.816 94 L CB 1.966 43.954 42.059 -0.118 0.000 1.287 94 L HN -0.087 nan 8.230 nan 0.000 0.435 95 P HA 0.013 nan 4.420 nan 0.000 0.271 95 P C 0.054 177.276 177.300 -0.131 0.000 1.233 95 P CA -0.132 62.913 63.100 -0.091 0.000 0.789 95 P CB 1.548 33.231 31.700 -0.028 0.000 0.951 96 V N 0.770 120.629 119.914 -0.092 0.000 3.473 96 V HA 0.084 4.204 4.120 0.000 0.000 0.253 96 V C 2.551 178.702 176.094 0.095 0.000 1.340 96 V CA 0.523 62.810 62.300 -0.022 0.000 1.103 96 V CB -0.659 31.096 31.823 -0.112 0.000 0.881 96 V HN 0.341 nan 8.190 nan 0.000 0.451 97 R N 1.465 121.996 120.500 0.052 0.000 2.139 97 R HA -0.039 4.301 4.340 0.000 0.000 0.243 97 R C 1.612 177.943 176.300 0.051 0.000 1.145 97 R CA 1.463 57.593 56.100 0.050 0.000 0.976 97 R CB -0.498 29.823 30.300 0.034 0.000 0.866 97 R HN 0.643 nan 8.270 nan 0.000 0.449 98 G N -1.177 107.662 108.800 0.065 0.000 2.141 98 G HA2 -0.222 3.738 3.960 0.000 0.000 0.164 98 G HA3 -0.222 3.738 3.960 0.000 0.000 0.164 98 G C -0.324 174.596 174.900 0.033 0.000 1.009 98 G CA -0.014 45.119 45.100 0.055 0.000 0.677 98 G HN 0.314 nan 8.290 nan 0.000 0.508 99 Q N -0.174 119.644 119.800 0.030 0.000 2.700 99 Q HA 0.486 4.826 4.340 0.000 0.000 0.191 99 Q C 1.244 177.256 176.000 0.019 0.000 1.134 99 Q CA 0.317 56.132 55.803 0.019 0.000 1.193 99 Q CB 0.192 28.939 28.738 0.015 0.000 1.250 99 Q HN 0.644 nan 8.270 nan 0.000 0.670 100 R N 0.105 120.613 120.500 0.013 0.000 2.419 100 R HA 0.140 4.480 4.340 0.000 0.000 0.305 100 R C 0.190 176.497 176.300 0.011 0.000 1.242 100 R CA 0.282 56.390 56.100 0.012 0.000 1.105 100 R CB -0.292 30.013 30.300 0.008 0.000 1.116 100 R HN 0.708 nan 8.270 nan 0.000 0.523 101 T N -0.111 114.451 114.554 0.014 0.000 3.077 101 T HA -0.195 4.155 4.350 0.000 0.000 0.269 101 T C 1.401 176.104 174.700 0.004 0.000 1.146 101 T CA 1.223 63.327 62.100 0.007 0.000 1.091 101 T CB -0.067 68.805 68.868 0.007 0.000 0.892 101 T HN 0.750 nan 8.240 nan 0.000 0.533 102 K N 1.484 121.887 120.400 0.006 0.000 2.155 102 K HA 0.015 4.335 4.320 0.000 0.000 0.203 102 K C 0.694 177.296 176.600 0.003 0.000 1.052 102 K CA 0.963 57.252 56.287 0.004 0.000 0.948 102 K CB -0.148 32.355 32.500 0.005 0.000 0.728 102 K HN 0.504 nan 8.250 nan 0.000 0.448 103 T N -1.053 113.503 114.554 0.003 0.000 2.993 103 T HA 0.400 4.750 4.350 0.000 0.000 0.312 103 T C -1.474 173.228 174.700 0.003 0.000 1.115 103 T CA -1.046 61.055 62.100 0.003 0.000 1.027 103 T CB 1.152 70.022 68.868 0.003 0.000 1.116 103 T HN 0.338 nan 8.240 nan 0.000 0.464 104 N N 0.279 118.980 118.700 0.002 0.000 3.734 104 N HA 0.175 4.915 4.740 0.000 0.000 0.293 104 N C 0.124 175.635 175.510 0.002 0.000 2.048 104 N CA 0.898 53.950 53.050 0.003 0.000 2.515 104 N CB -1.150 37.339 38.487 0.004 0.000 0.580 104 N HN 1.604 nan 8.380 nan 0.000 0.627 105 A N 1.462 124.283 122.820 0.002 0.000 2.383 105 A HA 0.075 4.395 4.320 0.000 0.000 0.217 105 A C 1.435 179.020 177.584 0.000 0.000 2.814 105 A CA -0.077 51.960 52.037 0.000 0.000 1.533 105 A CB 0.143 19.141 19.000 -0.003 0.000 0.389 105 A HN 0.419 nan 8.150 nan 0.000 0.541 106 R N 0.659 121.160 120.500 0.002 0.000 2.185 106 R HA -0.149 4.191 4.340 0.000 0.000 0.247 106 R C 1.551 177.854 176.300 0.004 0.000 1.159 106 R CA 2.018 58.119 56.100 0.002 0.000 0.988 106 R CB -1.638 28.664 30.300 0.003 0.000 0.871 106 R HN 0.521 nan 8.270 nan 0.000 0.458 107 T N 0.993 115.551 114.554 0.006 0.000 2.737 107 T HA -0.124 4.226 4.350 0.000 0.000 0.265 107 T C 1.948 176.654 174.700 0.010 0.000 1.038 107 T CA 1.678 63.783 62.100 0.009 0.000 1.144 107 T CB -0.140 68.735 68.868 0.011 0.000 0.866 107 T HN 0.183 nan 8.240 nan 0.000 0.434 108 R N 2.155 122.659 120.500 0.007 0.000 2.080 108 R HA 0.104 4.444 4.340 0.000 0.000 0.222 108 R C 1.246 177.547 176.300 0.002 0.000 1.107 108 R CA 0.988 57.091 56.100 0.006 0.000 0.980 108 R CB -0.031 30.265 30.300 -0.007 0.000 0.879 108 R HN 0.572 nan 8.270 nan 0.000 0.439 109 K N -1.471 118.927 120.400 -0.003 0.000 2.651 109 K HA 0.502 4.822 4.320 0.000 0.000 0.283 109 K C 0.292 176.892 176.600 -0.001 0.000 1.018 109 K CA -0.553 55.731 56.287 -0.005 0.000 1.127 109 K CB -0.084 32.410 32.500 -0.010 0.000 1.501 109 K HN 0.052 nan 8.250 nan 0.000 0.608 110 G N 0.415 109.214 108.800 -0.003 0.000 2.537 110 G HA2 0.288 4.248 3.960 0.000 0.000 0.273 110 G HA3 0.288 4.248 3.960 0.000 0.000 0.273 110 G C -1.784 173.116 174.900 -0.000 0.000 1.189 110 G CA -1.455 43.644 45.100 -0.001 0.000 0.881 110 G HN 0.501 nan 8.290 nan 0.000 0.535 111 P HA -0.015 nan 4.420 nan 0.000 0.197 111 P C 0.219 177.520 177.300 0.000 0.000 1.043 111 P CA 0.502 63.603 63.100 0.001 0.000 0.815 111 P CB 0.391 32.092 31.700 0.002 0.000 0.666 112 R N 0.664 121.164 120.500 0.000 0.000 3.785 112 R HA 0.313 4.653 4.340 0.000 0.000 0.255 112 R C 0.675 176.975 176.300 -0.001 0.000 1.485 112 R CA -0.379 55.721 56.100 -0.000 0.000 1.555 112 R CB -0.467 29.833 30.300 0.000 0.000 1.362 112 R HN 0.328 nan 8.270 nan 0.000 0.702 113 K N 0.000 120.399 120.400 -0.001 0.000 2.780 113 K HA 0.000 4.320 4.320 0.000 0.000 0.191 113 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 113 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543