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 3i8i_1_S DATA FIRST_RESID 1 DATA SEQUENCE MEAKAIARYV RISPRKVRLV VDLIRGKSLE EARNILRYTN KRGAYFVAKV DATA SEQUENCE LESAAANAVN NHDMLEDRLY VKAAYVDEGP ALKRVLPRAR GRADIIKKRT DATA SEQUENCE SHITVILGEK HGK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.618 32.600 0.031 0.000 1.302 2 E N 2.404 122.567 120.200 -0.061 0.000 2.375 2 E HA 0.844 5.194 4.350 0.000 0.000 0.280 2 E C -1.931 174.525 176.600 -0.241 0.000 0.972 2 E CA -1.223 55.115 56.400 -0.103 0.000 0.782 2 E CB 1.862 31.520 29.700 -0.070 0.000 1.229 2 E HN 0.905 nan 8.360 nan 0.000 0.439 3 A N 2.392 125.070 122.820 -0.236 0.000 2.365 3 A HA 0.711 5.031 4.320 0.000 0.000 0.318 3 A C -0.740 176.732 177.584 -0.188 0.000 1.091 3 A CA -0.804 51.040 52.037 -0.321 0.000 0.763 3 A CB 1.099 19.955 19.000 -0.240 0.000 1.248 3 A HN 0.671 nan 8.150 nan 0.000 0.442 4 K N 0.410 120.712 120.400 -0.163 0.000 2.378 4 K HA 0.927 5.247 4.320 0.000 0.000 0.244 4 K C -0.810 175.735 176.600 -0.092 0.000 1.039 4 K CA -0.746 55.468 56.287 -0.121 0.000 0.863 4 K CB 2.317 34.751 32.500 -0.109 0.000 1.326 4 K HN 1.220 nan 8.250 nan 0.000 0.460 5 A N 1.056 123.814 122.820 -0.103 0.000 2.517 5 A HA 0.636 4.956 4.320 0.000 0.000 0.297 5 A C -1.428 176.089 177.584 -0.111 0.000 1.050 5 A CA -0.864 51.122 52.037 -0.085 0.000 0.694 5 A CB 0.992 19.947 19.000 -0.075 0.000 1.277 5 A HN 0.660 nan 8.150 nan 0.000 0.400 6 I N 1.680 122.193 120.570 -0.096 0.000 2.468 6 I HA 0.543 4.713 4.170 0.000 0.000 0.285 6 I C 0.322 176.381 176.117 -0.096 0.000 1.039 6 I CA -0.580 60.649 61.300 -0.118 0.000 1.074 6 I CB 2.160 40.082 38.000 -0.129 0.000 1.228 6 I HN 0.764 nan 8.210 nan 0.000 0.436 7 A N 7.270 130.038 122.820 -0.086 0.000 2.341 7 A HA 0.559 4.879 4.320 0.000 0.000 0.326 7 A C -0.060 177.486 177.584 -0.063 0.000 1.402 7 A CA -0.556 51.448 52.037 -0.055 0.000 0.957 7 A CB 0.123 19.102 19.000 -0.034 0.000 1.151 7 A HN 0.667 nan 8.150 nan 0.000 0.533 8 R N 1.658 122.098 120.500 -0.099 0.000 2.297 8 R HA 0.384 4.724 4.340 0.000 0.000 0.308 8 R C -0.936 175.367 176.300 0.004 0.000 1.029 8 R CA -0.364 55.608 56.100 -0.214 0.000 0.929 8 R CB 0.359 30.307 30.300 -0.586 0.000 1.046 8 R HN 0.790 nan 8.270 nan 0.000 0.461 9 Y N -1.200 119.316 120.300 0.359 0.000 3.661 9 Y HA -0.243 4.307 4.550 0.000 0.000 0.224 9 Y C -0.020 175.859 175.900 -0.034 0.000 1.342 9 Y CA -0.410 57.751 58.100 0.102 0.000 1.723 9 Y CB -1.966 36.545 38.460 0.086 0.000 1.546 9 Y HN 0.299 nan 8.280 nan 0.000 0.631 10 V N 1.049 120.947 119.914 -0.026 0.000 2.775 10 V HA 0.172 4.292 4.120 0.000 0.000 0.299 10 V C 1.109 177.085 176.094 -0.198 0.000 1.062 10 V CA -0.710 61.454 62.300 -0.226 0.000 1.063 10 V CB 1.507 33.032 31.823 -0.497 0.000 0.994 10 V HN 0.258 nan 8.190 nan 0.000 0.483 11 R N 4.284 124.659 120.500 -0.209 0.000 2.870 11 R HA 0.528 4.868 4.340 0.000 0.000 0.254 11 R C -0.987 175.247 176.300 -0.109 0.000 1.392 11 R CA -0.009 56.031 56.100 -0.100 0.000 1.322 11 R CB -0.368 29.916 30.300 -0.027 0.000 1.205 11 R HN 0.768 nan 8.270 nan 0.000 0.597 12 I N 0.331 120.830 120.570 -0.118 0.000 2.753 12 I HA 0.061 4.231 4.170 0.000 0.000 0.291 12 I C -0.933 175.159 176.117 -0.043 0.000 1.425 12 I CA -0.341 60.929 61.300 -0.050 0.000 1.039 12 I CB 2.320 40.285 38.000 -0.058 0.000 1.349 12 I HN 0.252 nan 8.210 nan 0.000 0.430 13 S N 7.361 123.058 115.700 -0.005 0.000 2.531 13 S HA 0.321 4.791 4.470 0.000 0.000 0.279 13 S C -1.769 172.826 174.600 -0.008 0.000 1.305 13 S CA -0.822 57.371 58.200 -0.011 0.000 1.058 13 S CB 1.148 64.350 63.200 0.002 0.000 0.899 13 S HN 0.492 nan 8.310 nan 0.000 0.493 14 P HA -0.202 nan 4.420 nan 0.000 0.214 14 P C 1.591 178.896 177.300 0.008 0.000 1.172 14 P CA 1.340 64.431 63.100 -0.015 0.000 0.925 14 P CB -0.015 31.671 31.700 -0.025 0.000 0.793 15 R N -0.172 120.332 120.500 0.007 0.000 2.159 15 R HA -0.277 4.063 4.340 0.000 0.000 0.249 15 R C 2.185 178.499 176.300 0.024 0.000 1.136 15 R CA 2.358 58.467 56.100 0.014 0.000 0.951 15 R CB -0.639 29.667 30.300 0.011 0.000 0.876 15 R HN -0.053 nan 8.270 nan 0.000 0.440 16 K N -0.699 119.717 120.400 0.027 0.000 2.020 16 K HA -0.127 4.193 4.320 0.000 0.000 0.212 16 K C 1.841 178.473 176.600 0.054 0.000 1.050 16 K CA 1.977 58.289 56.287 0.041 0.000 0.929 16 K CB -0.154 32.376 32.500 0.049 0.000 0.714 16 K HN 0.123 nan 8.250 nan 0.000 0.443 17 V N 0.324 120.273 119.914 0.058 0.000 2.379 17 V HA -0.166 3.954 4.120 0.000 0.000 0.245 17 V C 2.051 178.177 176.094 0.053 0.000 1.044 17 V CA 1.650 63.994 62.300 0.073 0.000 1.036 17 V CB -0.562 31.306 31.823 0.074 0.000 0.664 17 V HN 0.241 nan 8.190 nan 0.000 0.453 18 R N -0.000 120.524 120.500 0.040 0.000 2.140 18 R HA -0.235 4.105 4.340 0.000 0.000 0.250 18 R C 2.202 178.524 176.300 0.037 0.000 1.150 18 R CA 1.662 57.785 56.100 0.039 0.000 0.966 18 R CB -0.822 29.499 30.300 0.035 0.000 0.869 18 R HN 0.309 nan 8.270 nan 0.000 0.445 19 L N 0.363 121.608 121.223 0.037 0.000 2.051 19 L HA -0.184 4.156 4.340 0.000 0.000 0.214 19 L C 2.258 179.149 176.870 0.035 0.000 1.076 19 L CA 1.711 56.571 54.840 0.034 0.000 0.758 19 L CB -0.474 41.605 42.059 0.034 0.000 0.890 19 L HN 0.220 nan 8.230 nan 0.000 0.433 20 V N -5.350 114.588 119.914 0.040 0.000 3.541 20 V HA 0.061 4.181 4.120 0.000 0.000 0.267 20 V C 1.824 177.937 176.094 0.030 0.000 1.213 20 V CA 0.596 62.918 62.300 0.037 0.000 1.149 20 V CB -0.077 31.773 31.823 0.044 0.000 0.822 20 V HN 0.127 nan 8.190 nan 0.000 0.462 21 V N 1.122 121.054 119.914 0.030 0.000 3.052 21 V HA 0.012 4.132 4.120 0.000 0.000 0.254 21 V C 1.991 178.099 176.094 0.022 0.000 1.100 21 V CA 1.662 63.974 62.300 0.020 0.000 1.112 21 V CB -0.245 31.590 31.823 0.021 0.000 0.738 21 V HN 0.507 nan 8.190 nan 0.000 0.469 22 D N -0.102 120.315 120.400 0.028 0.000 2.347 22 D HA -0.030 4.610 4.640 0.000 0.000 0.215 22 D C 1.601 177.916 176.300 0.026 0.000 0.976 22 D CA 0.426 54.443 54.000 0.028 0.000 0.884 22 D CB 0.125 40.942 40.800 0.028 0.000 0.915 22 D HN 0.254 nan 8.370 nan 0.000 0.526 23 L N 0.344 121.582 121.223 0.025 0.000 2.554 23 L HA 0.101 4.441 4.340 0.000 0.000 0.226 23 L C 0.898 177.783 176.870 0.024 0.000 1.137 23 L CA 0.759 55.615 54.840 0.026 0.000 0.863 23 L CB 0.086 42.161 42.059 0.027 0.000 0.985 23 L HN 0.028 nan 8.230 nan 0.000 0.451 24 I N -4.742 115.838 120.570 0.017 0.000 4.026 24 I HA 0.307 4.477 4.170 0.000 0.000 0.324 24 I C 0.541 176.660 176.117 0.004 0.000 1.474 24 I CA -0.509 60.799 61.300 0.013 0.000 1.107 24 I CB -0.561 37.441 38.000 0.003 0.000 1.345 24 I HN -0.174 nan 8.210 nan 0.000 0.531 25 R N 1.593 122.098 120.500 0.009 0.000 2.543 25 R HA 0.461 4.801 4.340 0.000 0.000 0.277 25 R C 1.495 177.807 176.300 0.020 0.000 1.074 25 R CA 1.214 57.314 56.100 0.000 0.000 1.076 25 R CB 0.393 30.703 30.300 0.016 0.000 0.993 25 R HN 0.578 nan 8.270 nan 0.000 0.459 26 G N 2.489 111.293 108.800 0.006 0.000 2.270 26 G HA2 -0.360 3.600 3.960 0.000 0.000 0.268 26 G HA3 -0.360 3.600 3.960 0.000 0.000 0.268 26 G C -0.035 174.975 174.900 0.183 0.000 0.982 26 G CA 0.761 45.923 45.100 0.104 0.000 0.628 26 G HN 0.546 nan 8.290 nan 0.000 0.544 27 K N 0.833 121.296 120.400 0.105 0.000 2.126 27 K HA 0.489 4.809 4.320 0.000 0.000 0.257 27 K C 0.890 177.584 176.600 0.156 0.000 1.007 27 K CA 0.245 56.603 56.287 0.119 0.000 0.928 27 K CB 1.078 33.619 32.500 0.068 0.000 1.013 27 K HN 0.259 nan 8.250 nan 0.000 0.473 28 S N 1.640 117.428 115.700 0.147 0.000 2.549 28 S HA -0.034 4.436 4.470 0.000 0.000 0.286 28 S C 1.247 175.906 174.600 0.097 0.000 1.314 28 S CA -0.422 57.865 58.200 0.146 0.000 1.062 28 S CB 0.281 63.537 63.200 0.094 0.000 0.865 28 S HN 0.641 nan 8.310 nan 0.000 0.498 29 L N 3.742 125.022 121.223 0.095 0.000 2.189 29 L HA -0.104 4.236 4.340 0.000 0.000 0.214 29 L C 2.466 179.354 176.870 0.031 0.000 1.097 29 L CA 2.081 56.948 54.840 0.046 0.000 0.764 29 L CB -0.335 41.747 42.059 0.038 0.000 0.900 29 L HN 0.949 nan 8.230 nan 0.000 0.436 30 E N -0.487 119.736 120.200 0.039 0.000 2.086 30 E HA -0.224 4.126 4.350 0.000 0.000 0.190 30 E C 1.905 178.525 176.600 0.034 0.000 0.975 30 E CA 0.820 57.238 56.400 0.030 0.000 0.813 30 E CB 0.012 29.731 29.700 0.031 0.000 0.768 30 E HN 0.618 nan 8.360 nan 0.000 0.457 31 E N 0.309 120.535 120.200 0.043 0.000 2.012 31 E HA -0.216 4.134 4.350 0.000 0.000 0.197 31 E C 2.040 178.663 176.600 0.039 0.000 1.007 31 E CA 1.135 57.562 56.400 0.046 0.000 0.816 31 E CB -0.167 29.565 29.700 0.053 0.000 0.762 31 E HN 0.294 nan 8.360 nan 0.000 0.451 32 A N 1.391 124.231 122.820 0.033 0.000 1.940 32 A HA -0.299 4.021 4.320 0.000 0.000 0.221 32 A C 2.074 179.661 177.584 0.004 0.000 1.190 32 A CA 1.924 53.971 52.037 0.017 0.000 0.647 32 A CB -0.656 18.348 19.000 0.007 0.000 0.821 32 A HN 0.199 nan 8.150 nan 0.000 0.457 33 R N -0.732 119.769 120.500 0.002 0.000 2.088 33 R HA -0.180 4.160 4.340 0.000 0.000 0.232 33 R C 2.188 178.476 176.300 -0.021 0.000 1.136 33 R CA 1.939 58.030 56.100 -0.016 0.000 0.926 33 R CB -0.642 29.651 30.300 -0.011 0.000 0.837 33 R HN 0.736 nan 8.270 nan 0.000 0.429 34 N N 0.374 119.085 118.700 0.018 0.000 2.043 34 N HA -0.154 4.586 4.740 0.000 0.000 0.193 34 N C 1.976 177.525 175.510 0.064 0.000 1.037 34 N CA 1.308 54.394 53.050 0.059 0.000 0.851 34 N CB -0.172 38.396 38.487 0.135 0.000 1.027 34 N HN 0.121 nan 8.380 nan 0.000 0.422 35 I N 1.322 121.933 120.570 0.069 0.000 2.093 35 I HA -0.393 3.777 4.170 0.000 0.000 0.239 35 I C 2.118 178.254 176.117 0.031 0.000 1.026 35 I CA 1.506 62.846 61.300 0.067 0.000 1.295 35 I CB -0.641 37.387 38.000 0.046 0.000 1.007 35 I HN 0.212 nan 8.210 nan 0.000 0.401 36 L N 0.048 121.266 121.223 -0.010 0.000 1.989 36 L HA -0.264 4.076 4.340 0.000 0.000 0.211 36 L C 2.751 179.566 176.870 -0.091 0.000 1.071 36 L CA 1.724 56.542 54.840 -0.037 0.000 0.749 36 L CB -0.773 41.256 42.059 -0.050 0.000 0.890 36 L HN 0.270 nan 8.230 nan 0.000 0.431 37 R N 0.327 120.723 120.500 -0.173 0.000 2.153 37 R HA -0.250 4.090 4.340 0.000 0.000 0.252 37 R C 1.072 177.031 176.300 -0.568 0.000 1.158 37 R CA 1.935 57.802 56.100 -0.389 0.000 0.975 37 R CB -0.526 29.471 30.300 -0.504 0.000 0.871 37 R HN 0.393 nan 8.270 nan 0.000 0.450 38 Y N -0.349 119.954 120.300 0.004 0.000 2.720 38 Y HA 0.370 4.920 4.550 -0.000 0.000 0.277 38 Y C -0.391 175.512 175.900 0.006 0.000 1.144 38 Y CA -0.415 57.687 58.100 0.004 0.000 1.221 38 Y CB 0.497 38.960 38.460 0.004 0.000 1.163 38 Y HN -0.125 nan 8.280 nan 0.000 0.537 39 T N 0.807 115.398 114.554 0.062 0.000 2.743 39 T HA 0.058 4.408 4.350 0.000 0.000 0.292 39 T C 0.209 174.930 174.700 0.036 0.000 0.972 39 T CA -0.591 61.541 62.100 0.053 0.000 0.967 39 T CB 0.273 69.160 68.868 0.031 0.000 0.926 39 T HN 0.122 nan 8.240 nan 0.000 0.459 40 N N 4.542 123.268 118.700 0.044 0.000 2.971 40 N HA 0.077 4.817 4.740 0.000 0.000 0.294 40 N C -0.643 174.880 175.510 0.021 0.000 1.210 40 N CA 0.061 53.130 53.050 0.032 0.000 1.157 40 N CB -0.171 38.337 38.487 0.036 0.000 1.450 40 N HN 0.357 nan 8.380 nan 0.000 0.527 41 K N 0.710 121.119 120.400 0.014 0.000 2.546 41 K HA 0.137 4.457 4.320 0.000 0.000 0.264 41 K C 0.527 177.129 176.600 0.003 0.000 0.937 41 K CA -0.646 55.652 56.287 0.017 0.000 0.833 41 K CB 1.765 34.284 32.500 0.032 0.000 1.378 41 K HN 0.185 nan 8.250 nan 0.000 0.432 42 R N 1.232 121.736 120.500 0.007 0.000 2.096 42 R HA -0.105 4.235 4.340 0.000 0.000 0.235 42 R C 1.670 177.962 176.300 -0.013 0.000 1.127 42 R CA 2.509 58.593 56.100 -0.026 0.000 0.968 42 R CB -0.738 29.579 30.300 0.028 0.000 0.861 42 R HN 0.872 nan 8.270 nan 0.000 0.440 43 G N 0.184 109.044 108.800 0.100 0.000 2.491 43 G HA2 -0.361 3.599 3.960 0.000 0.000 0.218 43 G HA3 -0.361 3.599 3.960 0.000 0.000 0.218 43 G C 1.631 176.595 174.900 0.105 0.000 1.180 43 G CA 1.241 46.455 45.100 0.190 0.000 0.774 43 G HN 0.543 nan 8.290 nan 0.000 0.562 44 A N 0.360 123.204 122.820 0.041 0.000 1.923 44 A HA -0.310 4.010 4.320 0.000 0.000 0.222 44 A C 2.216 179.784 177.584 -0.026 0.000 1.258 44 A CA 2.408 54.449 52.037 0.006 0.000 0.670 44 A CB -1.110 17.884 19.000 -0.010 0.000 0.834 44 A HN 0.716 nan 8.150 nan 0.000 0.470 45 Y N -0.591 119.580 120.300 -0.216 0.000 2.114 45 Y HA -0.265 4.285 4.550 0.000 0.000 0.282 45 Y C 1.986 177.743 175.900 -0.239 0.000 1.165 45 Y CA 2.296 60.218 58.100 -0.297 0.000 1.148 45 Y CB -0.441 37.727 38.460 -0.488 0.000 0.972 45 Y HN 0.285 nan 8.280 nan 0.000 0.504 46 F N -0.794 119.199 119.950 0.071 0.000 2.060 46 F HA -0.177 4.350 4.527 -0.000 0.000 0.295 46 F C 2.502 178.244 175.800 -0.097 0.000 1.120 46 F CA 1.479 59.464 58.000 -0.026 0.000 1.205 46 F CB -1.446 37.598 39.000 0.074 0.000 0.986 46 F HN -0.144 nan 8.300 nan 0.000 0.470 47 V N 0.446 120.444 119.914 0.141 0.000 2.282 47 V HA -0.364 3.756 4.120 0.000 0.000 0.249 47 V C 2.615 178.688 176.094 -0.035 0.000 1.057 47 V CA 1.840 64.163 62.300 0.037 0.000 1.032 47 V CB -1.561 30.281 31.823 0.030 0.000 0.645 47 V HN 0.388 nan 8.190 nan 0.000 0.447 48 A N -0.299 122.476 122.820 -0.075 0.000 1.852 48 A HA -0.332 3.988 4.320 0.000 0.000 0.217 48 A C 2.248 179.752 177.584 -0.133 0.000 1.215 48 A CA 2.526 54.495 52.037 -0.114 0.000 0.641 48 A CB -0.732 18.173 19.000 -0.157 0.000 0.838 48 A HN 0.516 nan 8.150 nan 0.000 0.450 49 K N -0.881 119.394 120.400 -0.209 0.000 2.030 49 K HA -0.242 4.078 4.320 0.000 0.000 0.222 49 K C 1.943 178.484 176.600 -0.099 0.000 1.056 49 K CA 2.205 58.381 56.287 -0.186 0.000 0.957 49 K CB -0.855 31.507 32.500 -0.229 0.000 0.727 49 K HN 0.349 nan 8.250 nan 0.000 0.452 50 V N 2.162 122.035 119.914 -0.069 0.000 2.282 50 V HA -0.288 3.832 4.120 0.000 0.000 0.249 50 V C 2.348 178.400 176.094 -0.071 0.000 1.057 50 V CA 1.630 63.892 62.300 -0.062 0.000 1.032 50 V CB -0.629 31.156 31.823 -0.062 0.000 0.645 50 V HN 0.368 nan 8.190 nan 0.000 0.447 51 L N 0.332 121.511 121.223 -0.073 0.000 1.951 51 L HA -0.257 4.083 4.340 0.000 0.000 0.222 51 L C 2.595 179.429 176.870 -0.061 0.000 1.078 51 L CA 2.694 57.492 54.840 -0.069 0.000 0.778 51 L CB -1.230 40.791 42.059 -0.063 0.000 0.893 51 L HN 0.390 nan 8.230 nan 0.000 0.436 52 E N -0.301 119.861 120.200 -0.063 0.000 2.136 52 E HA -0.238 4.112 4.350 0.000 0.000 0.202 52 E C 2.438 179.013 176.600 -0.043 0.000 1.019 52 E CA 1.848 58.217 56.400 -0.053 0.000 0.819 52 E CB -0.319 29.342 29.700 -0.064 0.000 0.739 52 E HN 0.542 nan 8.360 nan 0.000 0.458 53 S N -0.987 114.684 115.700 -0.048 0.000 2.343 53 S HA -0.151 4.319 4.470 0.000 0.000 0.219 53 S C 2.063 176.645 174.600 -0.030 0.000 1.033 53 S CA 1.462 59.641 58.200 -0.035 0.000 1.014 53 S CB -0.545 62.633 63.200 -0.038 0.000 0.915 53 S HN 0.410 nan 8.310 nan 0.000 0.435 54 A N 1.616 124.408 122.820 -0.046 0.000 1.958 54 A HA 0.010 4.330 4.320 0.000 0.000 0.221 54 A C 2.383 179.945 177.584 -0.036 0.000 1.178 54 A CA 2.197 54.203 52.037 -0.052 0.000 0.642 54 A CB -1.459 17.494 19.000 -0.079 0.000 0.816 54 A HN 0.770 nan 8.150 nan 0.000 0.453 55 A N -0.096 122.706 122.820 -0.031 0.000 1.829 55 A HA 0.115 4.435 4.320 0.000 0.000 0.216 55 A C 2.594 180.178 177.584 0.001 0.000 1.207 55 A CA 2.622 54.650 52.037 -0.016 0.000 0.622 55 A CB -1.478 17.512 19.000 -0.017 0.000 0.846 55 A HN 1.350 nan 8.150 nan 0.000 0.447 56 A N -0.016 122.803 122.820 -0.001 0.000 1.971 56 A HA -0.329 3.991 4.320 0.000 0.000 0.222 56 A C 1.917 179.519 177.584 0.030 0.000 1.182 56 A CA 2.206 54.249 52.037 0.009 0.000 0.649 56 A CB -1.229 17.772 19.000 0.001 0.000 0.818 56 A HN 0.770 nan 8.150 nan 0.000 0.458 57 N N -0.278 118.444 118.700 0.037 0.000 2.043 57 N HA -0.129 4.611 4.740 0.000 0.000 0.193 57 N C 2.101 177.712 175.510 0.168 0.000 1.037 57 N CA 1.101 54.206 53.050 0.092 0.000 0.851 57 N CB -0.295 38.235 38.487 0.072 0.000 1.027 57 N HN 0.531 nan 8.380 nan 0.000 0.422 58 A N 1.082 123.954 122.820 0.087 0.000 1.873 58 A HA -0.149 4.171 4.320 0.000 0.000 0.218 58 A C 2.475 180.126 177.584 0.112 0.000 1.193 58 A CA 1.511 53.600 52.037 0.087 0.000 0.629 58 A CB -0.950 18.060 19.000 0.016 0.000 0.826 58 A HN 0.119 nan 8.150 nan 0.000 0.447 59 V N 0.681 120.634 119.914 0.065 0.000 2.244 59 V HA -0.287 3.833 4.120 0.000 0.000 0.244 59 V C 2.116 178.234 176.094 0.039 0.000 1.042 59 V CA 2.344 64.671 62.300 0.045 0.000 1.006 59 V CB -1.087 30.751 31.823 0.025 0.000 0.641 59 V HN 0.673 nan 8.190 nan 0.000 0.446 60 N N -0.005 118.716 118.700 0.034 0.000 2.331 60 N HA -0.064 4.676 4.740 0.000 0.000 0.180 60 N C 1.272 176.768 175.510 -0.023 0.000 1.019 60 N CA 1.235 54.290 53.050 0.008 0.000 0.881 60 N CB -0.066 38.424 38.487 0.005 0.000 0.972 60 N HN 0.612 nan 8.380 nan 0.000 0.435 61 N N -0.853 117.838 118.700 -0.014 0.000 2.227 61 N HA 0.068 4.808 4.740 0.000 0.000 0.196 61 N C -0.194 174.993 175.510 -0.537 0.000 1.142 61 N CA 0.191 53.092 53.050 -0.248 0.000 0.887 61 N CB 0.567 38.885 38.487 -0.282 0.000 1.022 61 N HN 0.231 nan 8.380 nan 0.000 0.500 62 H N 0.138 119.206 119.070 -0.003 0.000 2.865 62 H HA 0.164 4.720 4.556 0.000 0.000 0.247 62 H C -1.141 174.188 175.328 0.001 0.000 1.181 62 H CA -0.719 55.329 56.048 -0.001 0.000 0.975 62 H CB 0.143 29.905 29.762 0.000 0.000 1.899 62 H HN -0.019 nan 8.280 nan 0.000 0.651 63 D N 1.333 121.777 120.400 0.073 0.000 2.980 63 D HA -0.229 4.411 4.640 0.000 0.000 0.218 63 D C 0.678 177.012 176.300 0.057 0.000 1.225 63 D CA 0.674 54.702 54.000 0.047 0.000 0.804 63 D CB -0.401 40.415 40.800 0.027 0.000 0.906 63 D HN 0.572 nan 8.370 nan 0.000 0.396 64 M N -0.458 119.177 119.600 0.059 0.000 2.571 64 M HA 0.097 4.577 4.480 0.000 0.000 0.259 64 M C 0.314 176.631 176.300 0.029 0.000 1.205 64 M CA 0.071 55.399 55.300 0.047 0.000 1.138 64 M CB 0.761 33.391 32.600 0.050 0.000 1.329 64 M HN 0.219 nan 8.290 nan 0.000 0.503 65 L N 1.297 122.534 121.223 0.024 0.000 1.989 65 L HA -0.167 4.173 4.340 0.000 0.000 0.641 65 L C 0.906 177.784 176.870 0.014 0.000 1.008 65 L CA -0.176 54.671 54.840 0.013 0.000 1.343 65 L CB -0.715 41.345 42.059 0.003 0.000 2.115 65 L HN 0.312 nan 8.230 nan 0.000 1.011 66 E N 2.308 122.516 120.200 0.013 0.000 2.081 66 E HA -0.319 4.031 4.350 0.000 0.000 0.235 66 E C 1.126 177.735 176.600 0.014 0.000 1.043 66 E CA 2.735 59.143 56.400 0.014 0.000 0.924 66 E CB 0.028 29.733 29.700 0.009 0.000 0.821 66 E HN 0.877 nan 8.360 nan 0.000 0.517 67 D N -0.851 119.553 120.400 0.007 0.000 2.424 67 D HA -0.204 4.436 4.640 0.000 0.000 0.221 67 D C 1.675 177.972 176.300 -0.005 0.000 0.978 67 D CA 0.795 54.796 54.000 0.003 0.000 0.971 67 D CB -0.182 40.615 40.800 -0.004 0.000 0.869 67 D HN 0.105 nan 8.370 nan 0.000 0.506 68 R N -0.279 120.221 120.500 -0.001 0.000 2.446 68 R HA 0.190 4.530 4.340 0.000 0.000 0.254 68 R C -0.567 175.748 176.300 0.024 0.000 0.918 68 R CA -0.278 55.810 56.100 -0.019 0.000 1.069 68 R CB 0.337 30.616 30.300 -0.036 0.000 1.194 68 R HN 0.189 nan 8.270 nan 0.000 0.534 69 L N -0.481 120.786 121.223 0.075 0.000 2.344 69 L HA 0.532 4.872 4.340 0.000 0.000 0.272 69 L C -0.322 176.702 176.870 0.257 0.000 1.035 69 L CA -1.215 53.730 54.840 0.175 0.000 0.807 69 L CB 0.319 42.441 42.059 0.106 0.000 1.237 69 L HN 0.012 nan 8.230 nan 0.000 0.442 70 Y N -1.867 118.431 120.300 -0.003 0.000 2.669 70 Y HA 0.824 5.374 4.550 0.000 0.000 0.335 70 Y C -0.574 175.325 175.900 -0.003 0.000 1.116 70 Y CA -1.933 56.169 58.100 0.003 0.000 1.081 70 Y CB 1.423 39.893 38.460 0.017 0.000 1.297 70 Y HN 0.242 nan 8.280 nan 0.000 0.484 71 V N 3.438 123.174 119.914 -0.296 0.000 2.359 71 V HA -0.010 4.110 4.120 0.000 0.000 0.248 71 V C 1.297 176.982 176.094 -0.681 0.000 1.091 71 V CA 0.179 62.251 62.300 -0.380 0.000 1.103 71 V CB -0.092 31.632 31.823 -0.165 0.000 1.176 71 V HN 0.901 nan 8.190 nan 0.000 0.488 72 K N 3.566 123.437 120.400 -0.880 0.000 2.020 72 K HA -0.042 4.278 4.320 0.000 0.000 0.212 72 K C 0.734 177.172 176.600 -0.270 0.000 1.050 72 K CA 1.658 57.530 56.287 -0.692 0.000 0.929 72 K CB 0.111 32.395 32.500 -0.360 0.000 0.714 72 K HN 0.758 nan 8.250 nan 0.000 0.443 73 A N -0.787 121.926 122.820 -0.178 0.000 2.594 73 A HA 0.719 5.039 4.320 0.000 0.000 0.295 73 A C -1.772 175.780 177.584 -0.053 0.000 1.071 73 A CA -0.383 51.627 52.037 -0.046 0.000 0.685 73 A CB 2.008 21.036 19.000 0.047 0.000 1.285 73 A HN 0.284 nan 8.150 nan 0.000 0.405 74 A N 0.560 123.382 122.820 0.003 0.000 2.547 74 A HA 0.898 5.218 4.320 0.000 0.000 0.297 74 A C -1.217 176.385 177.584 0.030 0.000 1.056 74 A CA -0.292 51.683 52.037 -0.104 0.000 0.688 74 A CB 0.918 19.859 19.000 -0.099 0.000 1.282 74 A HN 2.228 nan 8.150 nan 0.000 0.400 75 Y N -1.330 118.954 120.300 -0.028 0.000 2.604 75 Y HA 0.690 5.240 4.550 -0.000 0.000 0.331 75 Y C -1.337 174.555 175.900 -0.013 0.000 1.158 75 Y CA -1.347 56.742 58.100 -0.018 0.000 1.056 75 Y CB 1.277 39.725 38.460 -0.019 0.000 1.330 75 Y HN 1.171 nan 8.280 nan 0.000 0.457 76 V N 2.964 122.991 119.914 0.189 0.000 2.444 76 V HA 0.553 4.673 4.120 0.000 0.000 0.294 76 V C -1.265 174.908 176.094 0.132 0.000 1.022 76 V CA -0.206 62.160 62.300 0.111 0.000 0.850 76 V CB 1.238 33.080 31.823 0.031 0.000 0.992 76 V HN 0.902 nan 8.190 nan 0.000 0.426 77 D N 4.000 124.488 120.400 0.146 0.000 2.388 77 D HA 0.351 4.991 4.640 0.000 0.000 0.254 77 D C -0.449 175.830 176.300 -0.036 0.000 1.111 77 D CA -0.153 53.898 54.000 0.086 0.000 0.993 77 D CB 1.762 42.647 40.800 0.142 0.000 1.118 77 D HN 0.796 nan 8.370 nan 0.000 0.502 78 E N -0.172 119.980 120.200 -0.081 0.000 2.134 78 E HA 0.494 4.844 4.350 0.000 0.000 0.278 78 E C 0.088 176.500 176.600 -0.313 0.000 0.959 78 E CA -0.699 55.594 56.400 -0.179 0.000 0.783 78 E CB 0.936 30.581 29.700 -0.091 0.000 1.095 78 E HN 0.460 nan 8.360 nan 0.000 0.399 79 G N 4.442 112.865 108.800 -0.629 0.000 2.489 79 G HA2 0.246 4.206 3.960 0.000 0.000 0.271 79 G HA3 0.246 4.206 3.960 0.000 0.000 0.271 79 G C -1.953 172.869 174.900 -0.131 0.000 1.427 79 G CA -0.775 43.943 45.100 -0.636 0.000 1.057 79 G HN 0.511 nan 8.290 nan 0.000 0.532 80 P HA 0.351 nan 4.420 nan 0.000 0.293 80 P C -0.583 176.729 177.300 0.020 0.000 1.285 80 P CA 0.382 63.520 63.100 0.065 0.000 0.775 80 P CB 0.491 32.261 31.700 0.116 0.000 1.351 81 A N -1.246 121.584 122.820 0.015 0.000 2.547 81 A HA 0.550 4.870 4.320 0.000 0.000 0.297 81 A C -1.380 176.203 177.584 -0.001 0.000 1.056 81 A CA -0.579 51.458 52.037 0.001 0.000 0.688 81 A CB 0.583 19.579 19.000 -0.006 0.000 1.282 81 A HN 0.259 nan 8.150 nan 0.000 0.400 82 L N 2.134 123.355 121.223 -0.004 0.000 2.268 82 L HA 0.369 4.709 4.340 0.000 0.000 0.289 82 L C 0.259 177.127 176.870 -0.004 0.000 1.064 82 L CA 0.264 55.101 54.840 -0.006 0.000 0.824 82 L CB 0.567 42.621 42.059 -0.007 0.000 1.202 82 L HN 0.566 nan 8.230 nan 0.000 0.433 83 K N 3.693 124.091 120.400 -0.004 0.000 2.312 83 K HA 0.528 4.848 4.320 0.000 0.000 0.287 83 K C -0.132 176.466 176.600 -0.003 0.000 1.062 83 K CA -0.706 55.579 56.287 -0.003 0.000 0.934 83 K CB 0.938 33.437 32.500 -0.002 0.000 1.027 83 K HN 0.258 nan 8.250 nan 0.000 0.478 84 R N 1.034 121.533 120.500 -0.002 0.000 2.902 84 R HA 0.502 4.842 4.340 0.000 0.000 0.258 84 R C -0.885 175.414 176.300 -0.001 0.000 1.071 84 R CA -1.108 54.991 56.100 -0.002 0.000 1.024 84 R CB 1.495 31.794 30.300 -0.001 0.000 1.184 84 R HN 0.307 nan 8.270 nan 0.000 0.492 85 V N 1.919 121.832 119.914 -0.001 0.000 2.532 85 V HA 0.489 4.609 4.120 0.000 0.000 0.295 85 V C -0.897 175.197 176.094 -0.000 0.000 1.041 85 V CA -0.773 61.526 62.300 -0.001 0.000 0.926 85 V CB 1.707 33.529 31.823 -0.001 0.000 0.992 85 V HN 0.465 nan 8.190 nan 0.000 0.457 86 L N 8.113 129.336 121.223 0.000 0.000 2.372 86 L HA 0.647 4.987 4.340 0.000 0.000 0.273 86 L C -2.706 174.164 176.870 0.000 0.000 0.989 86 L CA -1.920 52.920 54.840 0.000 0.000 0.841 86 L CB 1.915 43.975 42.059 0.001 0.000 1.225 86 L HN 0.380 nan 8.230 nan 0.000 0.414 87 P HA 0.341 nan 4.420 nan 0.000 0.271 87 P C -1.005 176.295 177.300 0.000 0.000 1.233 87 P CA -0.145 62.956 63.100 0.000 0.000 0.764 87 P CB 0.737 32.437 31.700 0.000 0.000 0.825 88 R N 2.799 123.299 120.500 0.000 0.000 2.902 88 R HA 0.768 5.108 4.340 0.000 0.000 0.258 88 R C -0.298 176.002 176.300 0.001 0.000 1.071 88 R CA -1.108 54.992 56.100 0.001 0.000 1.024 88 R CB 0.738 31.038 30.300 0.001 0.000 1.184 88 R HN 0.461 nan 8.270 nan 0.000 0.492 89 A N 1.380 124.200 122.820 0.001 0.000 2.536 89 A HA 0.126 4.446 4.320 0.000 0.000 0.234 89 A C -0.303 177.281 177.584 0.000 0.000 1.076 89 A CA 0.515 52.552 52.037 0.001 0.000 0.769 89 A CB -0.134 18.866 19.000 0.001 0.000 1.020 89 A HN 0.834 nan 8.150 nan 0.000 0.508 90 R N -0.073 120.427 120.500 0.000 0.000 3.516 90 R HA -0.197 4.143 4.340 0.000 0.000 0.271 90 R C 0.939 177.240 176.300 0.000 0.000 1.098 90 R CA 0.817 56.917 56.100 0.000 0.000 0.732 90 R CB -2.496 27.805 30.300 0.000 0.000 1.152 90 R HN 2.454 nan 8.270 nan 0.000 0.455 91 G N 0.250 109.050 108.800 0.000 0.000 2.366 91 G HA2 -0.385 3.575 3.960 0.000 0.000 0.299 91 G HA3 -0.385 3.575 3.960 0.000 0.000 0.299 91 G C 0.748 175.648 174.900 0.000 0.000 1.020 91 G CA 0.745 45.845 45.100 0.000 0.000 1.026 91 G HN 0.580 nan 8.290 nan 0.000 0.512 92 R N 0.659 121.159 120.500 0.000 0.000 2.052 92 R HA 0.423 4.763 4.340 0.000 0.000 0.224 92 R C 1.502 177.802 176.300 0.000 0.000 1.149 92 R CA 1.391 57.491 56.100 0.000 0.000 0.962 92 R CB -0.211 30.089 30.300 0.000 0.000 0.856 92 R HN 1.910 nan 8.270 nan 0.000 0.433 93 A N 2.072 124.892 122.820 0.000 0.000 1.740 93 A HA -0.105 4.215 4.320 0.000 0.000 0.325 93 A C -1.308 176.276 177.584 0.000 0.000 1.042 93 A CA 0.459 52.496 52.037 0.000 0.000 0.567 93 A CB -1.129 17.871 19.000 -0.000 0.000 1.864 93 A HN 0.510 nan 8.150 nan 0.000 0.275 94 D N 0.560 120.960 120.400 0.000 0.000 2.326 94 D HA 0.687 5.327 4.640 0.000 0.000 0.248 94 D C 0.448 176.748 176.300 0.000 0.000 1.001 94 D CA 0.232 54.232 54.000 0.000 0.000 0.961 94 D CB 1.269 42.069 40.800 0.001 0.000 1.183 94 D HN 0.995 nan 8.370 nan 0.000 0.502 95 I N -0.497 120.073 120.570 -0.000 0.000 2.412 95 I HA 0.375 4.545 4.170 0.000 0.000 0.279 95 I C 0.026 176.143 176.117 -0.000 0.000 1.063 95 I CA -0.645 60.655 61.300 -0.000 0.000 1.193 95 I CB 0.679 38.679 38.000 -0.001 0.000 1.370 95 I HN 0.201 nan 8.210 nan 0.000 0.479 96 I N 6.316 126.886 120.570 0.000 0.000 2.471 96 I HA 0.266 4.436 4.170 0.000 0.000 0.286 96 I C -0.094 176.023 176.117 -0.000 0.000 1.079 96 I CA -0.342 60.958 61.300 0.000 0.000 1.398 96 I CB 0.474 38.475 38.000 0.001 0.000 1.403 96 I HN 0.754 nan 8.210 nan 0.000 0.530 97 K N 7.993 128.392 120.400 -0.001 0.000 2.293 97 K HA 0.384 4.704 4.320 0.000 0.000 0.267 97 K C -0.984 175.614 176.600 -0.003 0.000 1.010 97 K CA -0.890 55.395 56.287 -0.002 0.000 0.875 97 K CB 1.226 33.724 32.500 -0.003 0.000 1.106 97 K HN 0.403 nan 8.250 nan 0.000 0.450 98 K N 4.082 124.480 120.400 -0.003 0.000 2.294 98 K HA 0.097 4.417 4.320 0.000 0.000 0.288 98 K C -0.086 176.509 176.600 -0.008 0.000 1.072 98 K CA 0.001 56.287 56.287 -0.003 0.000 0.960 98 K CB 0.377 32.876 32.500 -0.001 0.000 1.043 98 K HN 0.512 nan 8.250 nan 0.000 0.455 99 R N 0.707 121.200 120.500 -0.011 0.000 2.539 99 R HA 0.127 4.467 4.340 0.000 0.000 0.275 99 R C 0.435 176.714 176.300 -0.036 0.000 1.077 99 R CA 0.257 56.343 56.100 -0.024 0.000 1.097 99 R CB 0.789 31.074 30.300 -0.024 0.000 1.018 99 R HN 0.446 nan 8.270 nan 0.000 0.483 100 T N 0.628 115.148 114.554 -0.056 0.000 2.876 100 T HA 0.500 4.850 4.350 0.000 0.000 0.289 100 T C -0.744 173.857 174.700 -0.165 0.000 1.014 100 T CA -0.555 61.498 62.100 -0.078 0.000 0.986 100 T CB 1.120 69.983 68.868 -0.007 0.000 1.021 100 T HN 0.499 nan 8.240 nan 0.000 0.458 101 S N 2.329 117.920 115.700 -0.182 0.000 2.664 101 S HA 0.518 4.988 4.470 0.000 0.000 0.304 101 S C -1.046 173.429 174.600 -0.209 0.000 1.099 101 S CA -0.746 57.323 58.200 -0.219 0.000 1.003 101 S CB 0.881 64.005 63.200 -0.126 0.000 1.092 101 S HN 0.816 nan 8.310 nan 0.000 0.525 102 H N 0.581 119.574 119.070 -0.129 0.000 2.736 102 H HA 0.389 4.945 4.556 0.000 0.000 0.271 102 H C -0.801 174.453 175.328 -0.124 0.000 1.184 102 H CA -0.457 55.491 56.048 -0.166 0.000 1.378 102 H CB 0.387 30.042 29.762 -0.179 0.000 1.428 102 H HN 0.363 nan 8.280 nan 0.000 0.500 103 I N 3.423 123.981 120.570 -0.021 0.000 2.379 103 I HA 0.070 4.240 4.170 0.000 0.000 0.290 103 I C 0.133 176.154 176.117 -0.161 0.000 1.063 103 I CA 0.230 61.484 61.300 -0.078 0.000 1.351 103 I CB 0.718 38.685 38.000 -0.054 0.000 1.410 103 I HN 0.478 nan 8.210 nan 0.000 0.505 104 T N 6.087 120.453 114.554 -0.313 0.000 2.797 104 T HA 0.535 4.885 4.350 0.000 0.000 0.279 104 T C -0.271 174.127 174.700 -0.502 0.000 0.991 104 T CA -0.500 61.301 62.100 -0.497 0.000 0.979 104 T CB 1.942 70.246 68.868 -0.940 0.000 0.943 104 T HN 0.208 nan 8.240 nan 0.000 0.444 105 V N 5.192 124.909 119.914 -0.328 0.000 2.488 105 V HA 0.449 4.569 4.120 0.000 0.000 0.293 105 V C -0.274 175.703 176.094 -0.196 0.000 1.027 105 V CA -0.947 61.208 62.300 -0.241 0.000 0.862 105 V CB 1.241 32.967 31.823 -0.162 0.000 1.008 105 V HN 0.882 nan 8.190 nan 0.000 0.428 106 I N 3.030 123.490 120.570 -0.183 0.000 2.339 106 I HA 0.686 4.856 4.170 0.000 0.000 0.290 106 I C -1.037 174.975 176.117 -0.175 0.000 0.994 106 I CA -0.634 60.577 61.300 -0.148 0.000 1.191 106 I CB 1.410 39.351 38.000 -0.099 0.000 1.343 106 I HN 0.266 nan 8.210 nan 0.000 0.458 107 L N 5.806 126.931 121.223 -0.163 0.000 2.379 107 L HA 0.852 5.192 4.340 0.000 0.000 0.269 107 L C 0.664 177.448 176.870 -0.142 0.000 1.084 107 L CA 0.052 54.785 54.840 -0.179 0.000 0.802 107 L CB 1.458 43.454 42.059 -0.104 0.000 1.175 107 L HN 0.913 nan 8.230 nan 0.000 0.448 108 G N 0.696 109.422 108.800 -0.124 0.000 2.733 108 G HA2 0.629 4.589 3.960 0.000 0.000 0.288 108 G HA3 0.629 4.589 3.960 0.000 0.000 0.288 108 G C -1.334 173.785 174.900 0.365 0.000 1.373 108 G CA -0.409 44.767 45.100 0.126 0.000 0.895 108 G HN 0.460 nan 8.290 nan 0.000 0.479 109 E N -0.264 120.107 120.200 0.284 0.000 2.214 109 E HA 0.440 4.790 4.350 0.000 0.000 0.274 109 E C -0.369 176.238 176.600 0.011 0.000 0.977 109 E CA -0.696 55.791 56.400 0.145 0.000 0.827 109 E CB 1.789 31.524 29.700 0.058 0.000 1.130 109 E HN 0.239 nan 8.360 nan 0.000 0.394 110 K N 1.904 122.231 120.400 -0.121 0.000 2.138 110 K HA 0.025 4.345 4.320 0.000 0.000 0.251 110 K C 1.296 177.776 176.600 -0.200 0.000 1.015 110 K CA 0.170 56.305 56.287 -0.252 0.000 0.917 110 K CB 0.317 32.652 32.500 -0.276 0.000 1.021 110 K HN 0.608 nan 8.250 nan 0.000 0.485 111 H N 0.801 119.787 119.070 -0.141 0.000 2.255 111 H HA -0.192 4.364 4.556 0.000 0.000 0.290 111 H C 1.091 176.388 175.328 -0.051 0.000 1.087 111 H CA 1.795 57.794 56.048 -0.082 0.000 1.213 111 H CB -0.833 28.882 29.762 -0.077 0.000 1.349 111 H HN 0.779 nan 8.280 nan 0.000 0.487 112 G N 1.747 110.189 108.800 -0.596 0.000 2.155 112 G HA2 -0.313 3.647 3.960 0.000 0.000 0.257 112 G HA3 -0.313 3.647 3.960 0.000 0.000 0.257 112 G C 0.503 175.361 174.900 -0.069 0.000 0.983 112 G CA 0.538 45.462 45.100 -0.293 0.000 0.676 112 G HN 0.584 nan 8.290 nan 0.000 0.528 113 K N 0.000 120.453 120.400 0.089 0.000 2.780 113 K HA 0.000 4.320 4.320 0.000 0.000 0.191 113 K CA 0.000 56.353 56.287 0.110 0.000 0.838 113 K CB 0.000 32.586 32.500 0.144 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543