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 3dji_1_E DATA FIRST_RESID 1 DATA SEQUENCE PMFIVNTNVP RASVPDGFLS ELTQQLAQAT GKPPQYIAVH VVPDQLMAFG DATA SEQUENCE GSSEPCALCS LHSIGKIGGA QNRSYSKLLC GLLAERLRIS PDRVYINYYD DATA SEQUENCE MNAANVGWNN STFA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.363 177.300 0.105 0.000 1.155 1 P CA 0.000 63.140 63.100 0.067 0.000 0.800 1 P CB 0.000 31.718 31.700 0.031 0.000 0.726 2 M N 0.221 119.916 119.600 0.160 0.000 2.371 2 M HA 0.789 5.270 4.480 0.001 0.000 0.287 2 M C -2.020 174.451 176.300 0.285 0.000 1.149 2 M CA -0.616 54.792 55.300 0.181 0.000 0.929 2 M CB 2.826 35.496 32.600 0.118 0.000 1.683 2 M HN 0.237 nan 8.290 nan 0.000 0.470 3 F N 4.054 124.048 119.950 0.072 0.000 2.518 3 F HA 0.823 5.351 4.527 0.001 0.000 0.323 3 F C -2.071 173.772 175.800 0.072 0.000 1.129 3 F CA -1.117 56.916 58.000 0.055 0.000 0.920 3 F CB 1.455 40.451 39.000 -0.008 0.000 1.160 3 F HN 0.632 nan 8.300 nan 0.000 0.440 4 I N 6.010 126.240 120.570 -0.567 0.000 2.509 4 I HA 0.565 4.736 4.170 0.001 0.000 0.293 4 I C -1.114 174.565 176.117 -0.730 0.000 1.020 4 I CA -0.860 60.153 61.300 -0.479 0.000 1.088 4 I CB 2.156 40.017 38.000 -0.233 0.000 1.267 4 I HN 0.303 nan 8.210 nan 0.000 0.430 5 V N 5.470 125.074 119.914 -0.516 0.000 2.483 5 V HA 0.461 4.582 4.120 0.001 0.000 0.297 5 V C -0.603 175.370 176.094 -0.202 0.000 1.027 5 V CA -0.738 61.363 62.300 -0.330 0.000 0.855 5 V CB 1.689 33.426 31.823 -0.144 0.000 0.995 5 V HN 0.657 nan 8.190 nan 0.000 0.424 6 N N 2.606 121.222 118.700 -0.140 0.000 2.417 6 N HA 0.559 5.300 4.740 0.001 0.000 0.274 6 N C -0.569 174.921 175.510 -0.033 0.000 0.987 6 N CA -0.147 52.846 53.050 -0.095 0.000 0.912 6 N CB 2.444 40.884 38.487 -0.078 0.000 1.177 6 N HN 0.690 nan 8.380 nan 0.000 0.490 7 T N 0.050 114.589 114.554 -0.025 0.000 2.864 7 T HA 0.229 4.580 4.350 0.001 0.000 0.299 7 T C 0.352 175.047 174.700 -0.008 0.000 1.166 7 T CA -0.673 61.422 62.100 -0.009 0.000 1.007 7 T CB 0.856 69.714 68.868 -0.017 0.000 1.219 7 T HN 0.550 nan 8.240 nan 0.000 0.506 8 N N 1.405 120.103 118.700 -0.004 0.000 2.336 8 N HA 0.063 4.804 4.740 0.001 0.000 0.189 8 N C 0.731 176.232 175.510 -0.015 0.000 1.113 8 N CA 0.183 53.231 53.050 -0.004 0.000 0.858 8 N CB -0.585 37.906 38.487 0.007 0.000 0.970 8 N HN 0.489 nan 8.380 nan 0.000 0.471 9 V N -1.032 118.866 119.914 -0.027 0.000 2.686 9 V HA 0.429 4.549 4.120 0.001 0.000 0.295 9 V C -2.234 173.840 176.094 -0.034 0.000 1.055 9 V CA -1.871 60.407 62.300 -0.038 0.000 1.050 9 V CB 0.539 32.327 31.823 -0.059 0.000 0.984 9 V HN -0.020 nan 8.190 nan 0.000 0.482 10 P HA 0.067 nan 4.420 nan 0.000 0.270 10 P C 0.536 177.820 177.300 -0.028 0.000 1.227 10 P CA -0.205 62.881 63.100 -0.023 0.000 0.788 10 P CB 0.582 32.270 31.700 -0.020 0.000 0.926 11 R N 2.240 122.731 120.500 -0.015 0.000 2.091 11 R HA -0.143 4.197 4.340 0.001 0.000 0.238 11 R C 2.036 178.325 176.300 -0.018 0.000 1.136 11 R CA 2.216 58.310 56.100 -0.010 0.000 0.959 11 R CB -1.566 28.737 30.300 0.004 0.000 0.856 11 R HN 0.578 nan 8.270 nan 0.000 0.437 12 A N -0.218 122.591 122.820 -0.017 0.000 2.131 12 A HA -0.074 4.247 4.320 0.001 0.000 0.220 12 A C 2.056 179.619 177.584 -0.035 0.000 1.158 12 A CA 1.642 53.668 52.037 -0.019 0.000 0.665 12 A CB -0.264 18.727 19.000 -0.015 0.000 0.795 12 A HN 0.379 nan 8.150 nan 0.000 0.460 13 S N -0.906 114.764 115.700 -0.051 0.000 2.558 13 S HA 0.132 4.603 4.470 0.001 0.000 0.217 13 S C 0.449 174.974 174.600 -0.124 0.000 0.975 13 S CA 0.008 58.163 58.200 -0.076 0.000 0.912 13 S CB 0.073 63.228 63.200 -0.076 0.000 0.776 13 S HN 0.231 nan 8.310 nan 0.000 0.526 14 V N 4.580 124.422 119.914 -0.120 0.000 2.368 14 V HA 0.248 4.369 4.120 0.001 0.000 0.266 14 V C -2.403 173.631 176.094 -0.101 0.000 1.045 14 V CA -2.081 60.106 62.300 -0.188 0.000 0.899 14 V CB 0.413 32.170 31.823 -0.109 0.000 1.006 14 V HN 0.120 nan 8.190 nan 0.000 0.470 15 P HA 0.134 nan 4.420 nan 0.000 0.268 15 P C -0.467 176.877 177.300 0.073 0.000 1.204 15 P CA -0.340 62.753 63.100 -0.011 0.000 0.768 15 P CB 0.368 32.065 31.700 -0.005 0.000 0.842 16 D N 1.772 122.208 120.400 0.060 0.000 2.488 16 D HA 0.255 4.896 4.640 0.001 0.000 0.238 16 D C 1.641 178.001 176.300 0.100 0.000 1.138 16 D CA 1.855 55.899 54.000 0.073 0.000 0.873 16 D CB -0.031 40.797 40.800 0.047 0.000 1.183 16 D HN 0.668 nan 8.370 nan 0.000 0.458 17 G N 1.757 110.623 108.800 0.110 0.000 2.176 17 G HA2 -0.368 3.592 3.960 0.001 0.000 0.253 17 G HA3 -0.368 3.592 3.960 0.001 0.000 0.253 17 G C 0.909 175.901 174.900 0.153 0.000 0.979 17 G CA 0.232 45.395 45.100 0.104 0.000 0.641 17 G HN 0.475 nan 8.290 nan 0.000 0.530 18 F N 1.135 121.104 119.950 0.032 0.000 2.171 18 F HA 0.169 4.697 4.527 0.002 0.000 0.300 18 F C 2.474 178.308 175.800 0.056 0.000 1.090 18 F CA 2.068 60.093 58.000 0.042 0.000 1.293 18 F CB -0.269 38.758 39.000 0.046 0.000 1.013 18 F HN 0.223 nan 8.300 nan 0.000 0.486 19 L N -1.067 120.185 121.223 0.048 0.000 2.083 19 L HA -0.218 4.123 4.340 0.001 0.000 0.209 19 L C 2.514 179.342 176.870 -0.070 0.000 1.083 19 L CA 1.348 56.165 54.840 -0.039 0.000 0.752 19 L CB -0.861 41.227 42.059 0.050 0.000 0.899 19 L HN 0.032 nan 8.230 nan 0.000 0.433 20 S N -0.678 115.004 115.700 -0.030 0.000 2.371 20 S HA -0.206 4.265 4.470 0.001 0.000 0.224 20 S C 1.885 176.446 174.600 -0.066 0.000 1.029 20 S CA 1.201 59.381 58.200 -0.033 0.000 0.978 20 S CB -0.084 63.114 63.200 -0.004 0.000 0.833 20 S HN 0.421 nan 8.310 nan 0.000 0.466 21 E N 1.114 121.266 120.200 -0.080 0.000 2.051 21 E HA -0.137 4.214 4.350 0.001 0.000 0.192 21 E C 1.979 178.476 176.600 -0.171 0.000 0.991 21 E CA 0.930 57.273 56.400 -0.095 0.000 0.799 21 E CB -0.166 29.505 29.700 -0.048 0.000 0.748 21 E HN 0.396 nan 8.360 nan 0.000 0.449 22 L N 0.382 121.425 121.223 -0.300 0.000 1.989 22 L HA -0.218 4.123 4.340 0.001 0.000 0.211 22 L C 2.716 179.483 176.870 -0.172 0.000 1.071 22 L CA 1.858 56.523 54.840 -0.292 0.000 0.749 22 L CB -0.841 41.029 42.059 -0.315 0.000 0.890 22 L HN 0.263 nan 8.230 nan 0.000 0.431 23 T N -1.147 113.338 114.554 -0.115 0.000 2.665 23 T HA -0.283 4.068 4.350 0.001 0.000 0.268 23 T C 2.042 176.694 174.700 -0.080 0.000 1.035 23 T CA 1.789 63.845 62.100 -0.073 0.000 1.151 23 T CB -0.315 68.525 68.868 -0.048 0.000 0.862 23 T HN 0.299 nan 8.240 nan 0.000 0.438 24 Q N 0.636 120.389 119.800 -0.077 0.000 2.020 24 Q HA -0.098 4.243 4.340 0.001 0.000 0.202 24 Q C 2.807 178.765 176.000 -0.070 0.000 0.982 24 Q CA 1.162 56.927 55.803 -0.064 0.000 0.838 24 Q CB -0.567 28.142 28.738 -0.049 0.000 0.899 24 Q HN 0.641 nan 8.270 nan 0.000 0.423 25 Q N 0.016 119.763 119.800 -0.089 0.000 2.135 25 Q HA -0.026 4.315 4.340 0.001 0.000 0.204 25 Q C 2.243 178.179 176.000 -0.106 0.000 0.981 25 Q CA 1.200 56.951 55.803 -0.087 0.000 0.856 25 Q CB -0.407 28.269 28.738 -0.103 0.000 0.902 25 Q HN 0.470 nan 8.270 nan 0.000 0.425 26 L N -0.029 121.105 121.223 -0.150 0.000 2.109 26 L HA -0.113 4.228 4.340 0.001 0.000 0.207 26 L C 2.484 179.290 176.870 -0.107 0.000 1.086 26 L CA 0.878 55.612 54.840 -0.177 0.000 0.760 26 L CB -0.626 41.305 42.059 -0.214 0.000 0.910 26 L HN 0.110 nan 8.230 nan 0.000 0.437 27 A N -0.359 122.414 122.820 -0.078 0.000 1.883 27 A HA -0.295 4.026 4.320 0.001 0.000 0.217 27 A C 2.204 179.767 177.584 -0.034 0.000 1.186 27 A CA 1.879 53.885 52.037 -0.052 0.000 0.624 27 A CB -0.516 18.455 19.000 -0.049 0.000 0.822 27 A HN 0.350 nan 8.150 nan 0.000 0.444 28 Q N -0.603 119.178 119.800 -0.032 0.000 2.020 28 Q HA 0.005 4.345 4.340 0.001 0.000 0.202 28 Q C 2.392 178.398 176.000 0.010 0.000 0.982 28 Q CA 2.011 57.806 55.803 -0.013 0.000 0.838 28 Q CB -0.591 28.138 28.738 -0.015 0.000 0.899 28 Q HN 0.641 nan 8.270 nan 0.000 0.423 29 A N -0.138 122.691 122.820 0.015 0.000 1.883 29 A HA -0.226 4.095 4.320 0.001 0.000 0.217 29 A C 2.247 179.939 177.584 0.179 0.000 1.186 29 A CA 2.335 54.432 52.037 0.101 0.000 0.624 29 A CB -1.180 17.876 19.000 0.094 0.000 0.822 29 A HN 0.568 nan 8.150 nan 0.000 0.444 30 T N -4.616 109.986 114.554 0.080 0.000 3.067 30 T HA 0.373 4.724 4.350 0.001 0.000 0.257 30 T C 1.542 176.276 174.700 0.057 0.000 1.105 30 T CA 1.135 63.292 62.100 0.096 0.000 1.104 30 T CB -0.052 68.813 68.868 -0.006 0.000 0.925 30 T HN 1.786 nan 8.240 nan 0.000 0.498 31 G N 1.541 110.357 108.800 0.027 0.000 2.184 31 G HA2 -0.248 3.713 3.960 0.001 0.000 0.264 31 G HA3 -0.248 3.713 3.960 0.001 0.000 0.264 31 G C 0.074 174.971 174.900 -0.005 0.000 0.975 31 G CA 0.296 45.401 45.100 0.009 0.000 0.642 31 G HN 0.630 nan 8.290 nan 0.000 0.536 32 K N 0.669 121.063 120.400 -0.011 0.000 2.118 32 K HA 0.443 4.764 4.320 0.001 0.000 0.264 32 K C -2.418 174.167 176.600 -0.024 0.000 1.000 32 K CA -1.733 54.541 56.287 -0.021 0.000 0.929 32 K CB 1.100 33.583 32.500 -0.029 0.000 1.021 32 K HN 0.008 nan 8.250 nan 0.000 0.463 33 P HA 0.056 nan 4.420 nan 0.000 0.272 33 P C -1.908 175.358 177.300 -0.057 0.000 1.223 33 P CA -1.107 61.971 63.100 -0.037 0.000 0.784 33 P CB 0.235 31.916 31.700 -0.032 0.000 0.923 34 P HA -0.106 nan 4.420 nan 0.000 0.229 34 P C 1.361 178.579 177.300 -0.136 0.000 1.160 34 P CA 0.931 63.982 63.100 -0.083 0.000 0.777 34 P CB 0.203 31.861 31.700 -0.070 0.000 0.814 35 Q N -0.266 119.392 119.800 -0.238 0.000 2.152 35 Q HA -0.182 4.159 4.340 0.001 0.000 0.206 35 Q C 0.617 176.256 176.000 -0.602 0.000 0.985 35 Q CA 1.573 57.095 55.803 -0.467 0.000 0.863 35 Q CB -0.300 28.014 28.738 -0.708 0.000 0.904 35 Q HN 0.279 nan 8.270 nan 0.000 0.422 36 Y N -0.549 119.709 120.300 -0.070 0.000 2.681 36 Y HA 0.357 4.906 4.550 -0.002 0.000 0.267 36 Y C -0.308 175.552 175.900 -0.067 0.000 1.166 36 Y CA -0.497 57.543 58.100 -0.101 0.000 1.209 36 Y CB 0.580 38.894 38.460 -0.244 0.000 1.161 36 Y HN -0.017 nan 8.280 nan 0.000 0.534 37 I N 1.426 122.018 120.570 0.038 0.000 2.325 37 I HA 0.455 4.626 4.170 0.001 0.000 0.291 37 I C 0.192 176.341 176.117 0.054 0.000 1.019 37 I CA -0.675 60.647 61.300 0.036 0.000 1.302 37 I CB 0.851 38.850 38.000 -0.002 0.000 1.401 37 I HN 0.080 nan 8.210 nan 0.000 0.485 38 A N 7.029 129.900 122.820 0.084 0.000 2.304 38 A HA 0.788 5.109 4.320 0.001 0.000 0.323 38 A C -0.590 177.064 177.584 0.117 0.000 1.195 38 A CA -0.451 51.641 52.037 0.091 0.000 0.826 38 A CB 1.260 20.319 19.000 0.099 0.000 1.184 38 A HN 0.471 nan 8.150 nan 0.000 0.496 39 V N 2.459 122.438 119.914 0.109 0.000 2.735 39 V HA 0.491 4.612 4.120 0.001 0.000 0.310 39 V C -0.477 175.714 176.094 0.160 0.000 1.061 39 V CA -0.482 61.907 62.300 0.149 0.000 0.913 39 V CB 1.895 33.794 31.823 0.126 0.000 1.005 39 V HN 1.012 nan 8.190 nan 0.000 0.428 40 H N 2.376 121.451 119.070 0.009 0.000 3.018 40 H HA 0.712 5.270 4.556 0.002 0.000 0.334 40 H C -1.949 173.366 175.328 -0.021 0.000 0.983 40 H CA -0.557 55.487 56.048 -0.006 0.000 1.363 40 H CB 2.027 31.773 29.762 -0.026 0.000 1.668 40 H HN 0.476 nan 8.280 nan 0.000 0.513 41 V N 6.219 126.264 119.914 0.219 0.000 2.417 41 V HA 0.256 4.376 4.120 0.001 0.000 0.291 41 V C -0.349 175.775 176.094 0.051 0.000 1.024 41 V CA -0.729 61.627 62.300 0.092 0.000 0.861 41 V CB 1.578 33.531 31.823 0.217 0.000 0.985 41 V HN 0.536 nan 8.190 nan 0.000 0.436 42 V N 7.368 127.236 119.914 -0.078 0.000 2.305 42 V HA 0.403 4.523 4.120 0.001 0.000 0.275 42 V C -2.139 173.939 176.094 -0.028 0.000 1.020 42 V CA -1.223 61.042 62.300 -0.058 0.000 0.811 42 V CB 1.410 33.133 31.823 -0.165 0.000 1.031 42 V HN 0.720 nan 8.190 nan 0.000 0.439 43 P HA 0.415 nan 4.420 nan 0.000 0.301 43 P C -0.386 176.912 177.300 -0.002 0.000 1.309 43 P CA -0.158 62.938 63.100 -0.006 0.000 0.782 43 P CB 0.995 32.693 31.700 -0.004 0.000 1.282 44 D N -2.655 117.742 120.400 -0.006 0.000 2.911 44 D HA -0.117 4.524 4.640 0.001 0.000 0.227 44 D C -0.075 176.225 176.300 0.001 0.000 1.164 44 D CA 1.102 55.100 54.000 -0.002 0.000 0.782 44 D CB -0.874 39.927 40.800 0.002 0.000 1.094 44 D HN 0.376 nan 8.370 nan 0.000 0.425 45 Q N 0.014 119.814 119.800 -0.001 0.000 2.299 45 Q HA 0.385 4.726 4.340 0.001 0.000 0.246 45 Q C 0.383 176.387 176.000 0.007 0.000 0.935 45 Q CA -0.633 55.171 55.803 0.002 0.000 0.887 45 Q CB 1.285 30.023 28.738 -0.001 0.000 1.223 45 Q HN 0.259 nan 8.270 nan 0.000 0.439 46 L N 4.745 125.974 121.223 0.009 0.000 2.312 46 L HA 0.332 4.673 4.340 0.001 0.000 0.287 46 L C -0.696 176.185 176.870 0.018 0.000 1.091 46 L CA 0.495 55.343 54.840 0.012 0.000 0.846 46 L CB -0.362 41.703 42.059 0.010 0.000 1.219 46 L HN 0.625 nan 8.230 nan 0.000 0.439 47 M N 3.898 123.514 119.600 0.026 0.000 2.578 47 M HA 0.932 5.413 4.480 0.001 0.000 0.276 47 M C -1.293 175.039 176.300 0.054 0.000 1.245 47 M CA -0.749 54.575 55.300 0.040 0.000 0.871 47 M CB 1.898 34.527 32.600 0.050 0.000 1.722 47 M HN 0.384 nan 8.290 nan 0.000 0.473 48 A N 1.365 124.224 122.820 0.064 0.000 2.454 48 A HA 0.946 5.267 4.320 0.001 0.000 0.302 48 A C -2.129 175.532 177.584 0.129 0.000 1.079 48 A CA -0.557 51.531 52.037 0.084 0.000 0.731 48 A CB 1.801 20.831 19.000 0.051 0.000 1.299 48 A HN 0.821 nan 8.150 nan 0.000 0.413 49 F N 0.882 120.828 119.950 -0.007 0.000 2.547 49 F HA 0.555 5.083 4.527 0.001 0.000 0.316 49 F C 1.004 176.796 175.800 -0.014 0.000 1.121 49 F CA 0.237 58.226 58.000 -0.018 0.000 0.911 49 F CB 2.049 41.007 39.000 -0.070 0.000 1.179 49 F HN 1.427 nan 8.300 nan 0.000 0.443 50 G N 3.183 112.007 108.800 0.042 0.000 2.321 50 G HA2 0.028 3.989 3.960 0.001 0.000 0.287 50 G HA3 0.028 3.989 3.960 0.001 0.000 0.287 50 G C 1.161 176.112 174.900 0.086 0.000 1.018 50 G CA 0.942 46.111 45.100 0.116 0.000 0.855 50 G HN 2.271 nan 8.290 nan 0.000 0.507 51 G N -2.019 106.811 108.800 0.051 0.000 2.184 51 G HA2 -0.020 3.941 3.960 0.001 0.000 0.264 51 G HA3 -0.020 3.941 3.960 0.001 0.000 0.264 51 G C 0.586 175.518 174.900 0.054 0.000 0.975 51 G CA 1.438 46.563 45.100 0.041 0.000 0.642 51 G HN 2.212 nan 8.290 nan 0.000 0.536 52 S N -0.145 115.607 115.700 0.085 0.000 2.509 52 S HA 0.636 5.106 4.470 0.001 0.000 0.297 52 S C 1.366 176.009 174.600 0.072 0.000 1.118 52 S CA 0.747 58.988 58.200 0.069 0.000 1.074 52 S CB 1.533 64.772 63.200 0.064 0.000 1.038 52 S HN 1.340 nan 8.310 nan 0.000 0.498 53 S N 2.667 118.393 115.700 0.044 0.000 2.671 53 S HA 0.187 4.658 4.470 0.001 0.000 0.220 53 S C 0.223 174.836 174.600 0.021 0.000 0.951 53 S CA -0.352 57.870 58.200 0.036 0.000 0.932 53 S CB -0.305 62.909 63.200 0.023 0.000 0.777 53 S HN 0.697 nan 8.310 nan 0.000 0.508 54 E N 2.962 123.170 120.200 0.015 0.000 2.408 54 E HA 0.273 4.624 4.350 0.001 0.000 0.259 54 E C -2.558 174.026 176.600 -0.028 0.000 1.110 54 E CA -2.502 53.890 56.400 -0.013 0.000 0.929 54 E CB -0.399 29.284 29.700 -0.028 0.000 0.971 54 E HN 0.180 nan 8.360 nan 0.000 0.438 55 P HA -0.100 nan 4.420 nan 0.000 0.260 55 P C -0.519 176.725 177.300 -0.094 0.000 1.172 55 P CA 0.463 63.529 63.100 -0.057 0.000 0.760 55 P CB 0.224 31.887 31.700 -0.062 0.000 0.773 56 C N 1.574 120.833 119.300 -0.068 0.000 3.332 56 C HA 0.957 5.418 4.460 0.001 0.000 0.329 56 C C -1.121 173.856 174.990 -0.023 0.000 1.434 56 C CA -1.030 57.928 59.018 -0.101 0.000 1.314 56 C CB 1.231 28.954 27.740 -0.028 0.000 1.664 56 C HN 0.651 nan 8.230 nan 0.000 0.457 57 A N 0.668 123.489 122.820 0.002 0.000 2.547 57 A HA 0.807 5.128 4.320 0.001 0.000 0.297 57 A C -1.629 176.018 177.584 0.105 0.000 1.056 57 A CA -0.421 51.642 52.037 0.043 0.000 0.688 57 A CB 0.983 20.002 19.000 0.032 0.000 1.282 57 A HN 1.096 nan 8.150 nan 0.000 0.400 58 L N 1.740 123.020 121.223 0.095 0.000 2.319 58 L HA 0.555 4.896 4.340 0.001 0.000 0.281 58 L C -0.691 176.195 176.870 0.027 0.000 1.005 58 L CA -0.483 54.433 54.840 0.127 0.000 0.828 58 L CB 1.410 43.545 42.059 0.125 0.000 1.227 58 L HN 0.809 nan 8.230 nan 0.000 0.415 59 C N 0.954 120.269 119.300 0.024 0.000 2.771 59 C HA 0.909 5.369 4.460 0.001 0.000 0.333 59 C C 0.158 175.106 174.990 -0.070 0.000 1.267 59 C CA -0.816 58.136 59.018 -0.110 0.000 1.721 59 C CB 1.927 29.607 27.740 -0.101 0.000 2.222 59 C HN 0.831 nan 8.230 nan 0.000 0.485 60 S N 0.355 115.977 115.700 -0.130 0.000 2.536 60 S HA 0.757 5.227 4.470 0.001 0.000 0.271 60 S C -1.580 173.078 174.600 0.097 0.000 1.134 60 S CA -0.509 57.700 58.200 0.016 0.000 0.897 60 S CB 1.462 64.759 63.200 0.162 0.000 1.094 60 S HN 0.864 nan 8.310 nan 0.000 0.473 61 L N 2.713 123.979 121.223 0.072 0.000 2.372 61 L HA 0.675 5.016 4.340 0.001 0.000 0.274 61 L C -1.674 175.274 176.870 0.129 0.000 0.988 61 L CA -0.116 54.849 54.840 0.208 0.000 0.833 61 L CB 1.178 43.324 42.059 0.145 0.000 1.236 61 L HN 0.968 nan 8.230 nan 0.000 0.410 62 H N 2.580 121.778 119.070 0.212 0.000 2.469 62 H HA 0.845 5.402 4.556 0.002 0.000 0.342 62 H C -0.660 174.752 175.328 0.140 0.000 1.115 62 H CA -0.332 55.834 56.048 0.197 0.000 1.204 62 H CB 1.906 31.722 29.762 0.090 0.000 1.492 62 H HN 0.601 nan 8.280 nan 0.000 0.499 63 S N 2.219 118.063 115.700 0.240 0.000 2.537 63 S HA 0.401 4.872 4.470 0.001 0.000 0.271 63 S C -1.208 173.464 174.600 0.121 0.000 1.148 63 S CA -0.801 57.484 58.200 0.143 0.000 0.868 63 S CB 0.781 64.046 63.200 0.109 0.000 1.115 63 S HN 0.570 nan 8.310 nan 0.000 0.461 64 I N 4.264 124.868 120.570 0.056 0.000 2.256 64 I HA 0.520 4.691 4.170 0.001 0.000 0.294 64 I C 0.966 177.096 176.117 0.021 0.000 1.127 64 I CA 0.499 61.819 61.300 0.034 0.000 1.247 64 I CB -0.189 37.792 38.000 -0.033 0.000 1.460 64 I HN 1.033 nan 8.210 nan 0.000 0.511 65 G N 5.121 113.952 108.800 0.053 0.000 2.710 65 G HA2 -0.166 3.795 3.960 0.001 0.000 0.668 65 G HA3 -0.166 3.795 3.960 0.001 0.000 0.668 65 G C 0.087 175.032 174.900 0.074 0.000 1.320 65 G CA -0.909 44.218 45.100 0.045 0.000 0.860 65 G HN 0.486 nan 8.290 nan 0.000 0.538 66 K N -1.985 118.456 120.400 0.068 0.000 3.129 66 K HA -0.162 4.159 4.320 0.001 0.000 0.273 66 K C 0.265 176.978 176.600 0.190 0.000 1.123 66 K CA 1.641 57.998 56.287 0.116 0.000 0.800 66 K CB -1.724 30.867 32.500 0.151 0.000 1.238 66 K HN 1.019 nan 8.250 nan 0.000 0.492 67 I N 0.076 120.711 120.570 0.109 0.000 2.498 67 I HA 0.699 4.869 4.170 0.001 0.000 0.290 67 I C 0.823 176.930 176.117 -0.016 0.000 1.032 67 I CA -0.231 61.131 61.300 0.103 0.000 1.073 67 I CB 1.923 40.006 38.000 0.138 0.000 1.251 67 I HN 0.259 nan 8.210 nan 0.000 0.426 68 G N 2.748 111.482 108.800 -0.110 0.000 2.387 68 G HA2 0.418 4.379 3.960 0.001 0.000 0.294 68 G HA3 0.418 4.379 3.960 0.001 0.000 0.294 68 G C 0.426 175.212 174.900 -0.189 0.000 1.509 68 G CA -0.106 44.920 45.100 -0.125 0.000 0.806 68 G HN 0.724 nan 8.290 nan 0.000 0.546 69 G N 0.240 108.957 108.800 -0.138 0.000 2.529 69 G HA2 0.067 4.028 3.960 0.001 0.000 0.219 69 G HA3 0.067 4.028 3.960 0.001 0.000 0.219 69 G C 2.017 176.812 174.900 -0.174 0.000 1.177 69 G CA 2.669 47.686 45.100 -0.138 0.000 0.773 69 G HN 1.633 nan 8.290 nan 0.000 0.573 70 A N 0.123 122.843 122.820 -0.167 0.000 1.873 70 A HA -0.022 4.298 4.320 0.001 0.000 0.215 70 A C 2.376 179.793 177.584 -0.279 0.000 1.186 70 A CA 1.884 53.814 52.037 -0.178 0.000 0.616 70 A CB -0.453 18.463 19.000 -0.140 0.000 0.823 70 A HN 0.478 nan 8.150 nan 0.000 0.442 71 Q N -0.242 119.340 119.800 -0.363 0.000 2.084 71 Q HA -0.193 4.148 4.340 0.001 0.000 0.202 71 Q C 1.837 177.288 176.000 -0.916 0.000 0.978 71 Q CA 1.516 56.927 55.803 -0.653 0.000 0.844 71 Q CB -0.300 28.065 28.738 -0.621 0.000 0.898 71 Q HN 0.620 nan 8.270 nan 0.000 0.426 72 N N 0.750 119.052 118.700 -0.663 0.000 2.120 72 N HA -0.115 4.626 4.740 0.001 0.000 0.188 72 N C 1.604 176.869 175.510 -0.408 0.000 1.024 72 N CA 1.136 53.726 53.050 -0.766 0.000 0.852 72 N CB -0.186 37.827 38.487 -0.790 0.000 1.003 72 N HN 0.167 nan 8.380 nan 0.000 0.424 73 R N 0.050 120.391 120.500 -0.265 0.000 2.081 73 R HA -0.028 4.313 4.340 0.001 0.000 0.235 73 R C 2.347 178.587 176.300 -0.100 0.000 1.131 73 R CA 1.342 57.370 56.100 -0.120 0.000 0.960 73 R CB -0.461 29.780 30.300 -0.099 0.000 0.856 73 R HN 0.146 nan 8.270 nan 0.000 0.436 74 S N -0.349 115.235 115.700 -0.192 0.000 2.356 74 S HA -0.156 4.315 4.470 0.001 0.000 0.223 74 S C 1.711 176.292 174.600 -0.031 0.000 1.032 74 S CA 1.099 59.209 58.200 -0.149 0.000 1.005 74 S CB -0.201 62.849 63.200 -0.249 0.000 0.867 74 S HN 0.296 nan 8.310 nan 0.000 0.449 75 Y N 2.094 122.352 120.300 -0.069 0.000 2.181 75 Y HA 0.006 4.557 4.550 0.002 0.000 0.288 75 Y C 3.058 179.007 175.900 0.081 0.000 1.146 75 Y CA 0.827 58.926 58.100 -0.001 0.000 1.164 75 Y CB -1.224 37.263 38.460 0.045 0.000 0.982 75 Y HN 0.247 nan 8.280 nan 0.000 0.515 76 S N -0.189 115.678 115.700 0.278 0.000 2.368 76 S HA -0.213 4.258 4.470 0.001 0.000 0.225 76 S C 2.078 176.767 174.600 0.149 0.000 1.030 76 S CA 1.472 59.825 58.200 0.255 0.000 0.999 76 S CB -0.240 63.098 63.200 0.230 0.000 0.844 76 S HN 0.417 nan 8.310 nan 0.000 0.459 77 K N 0.799 121.256 120.400 0.095 0.000 2.026 77 K HA -0.122 4.198 4.320 0.001 0.000 0.208 77 K C 2.190 178.829 176.600 0.064 0.000 1.048 77 K CA 1.231 57.556 56.287 0.063 0.000 0.929 77 K CB -0.314 32.206 32.500 0.033 0.000 0.713 77 K HN 0.237 nan 8.250 nan 0.000 0.439 78 L N 1.623 122.888 121.223 0.070 0.000 1.970 78 L HA -0.185 4.156 4.340 0.001 0.000 0.212 78 L C 2.027 178.923 176.870 0.043 0.000 1.071 78 L CA 1.682 56.553 54.840 0.051 0.000 0.751 78 L CB -0.536 41.555 42.059 0.053 0.000 0.889 78 L HN 0.231 nan 8.230 nan 0.000 0.432 79 L N -1.421 119.831 121.223 0.048 0.000 2.017 79 L HA -0.264 4.077 4.340 0.001 0.000 0.208 79 L C 2.659 179.597 176.870 0.113 0.000 1.073 79 L CA 1.465 56.333 54.840 0.047 0.000 0.745 79 L CB -0.938 41.139 42.059 0.031 0.000 0.894 79 L HN 0.401 nan 8.230 nan 0.000 0.432 80 C N 0.278 119.645 119.300 0.112 0.000 2.413 80 C HA -0.137 4.324 4.460 0.001 0.000 0.277 80 C C 2.935 177.968 174.990 0.071 0.000 1.265 80 C CA 0.906 59.978 59.018 0.090 0.000 1.752 80 C CB -1.602 26.181 27.740 0.071 0.000 1.998 80 C HN 0.728 nan 8.230 nan 0.000 0.489 81 G N 0.049 108.888 108.800 0.065 0.000 2.446 81 G HA2 -0.193 3.768 3.960 0.001 0.000 0.217 81 G HA3 -0.193 3.768 3.960 0.001 0.000 0.217 81 G C 1.584 176.527 174.900 0.072 0.000 1.168 81 G CA 0.596 45.728 45.100 0.053 0.000 0.771 81 G HN 0.512 nan 8.290 nan 0.000 0.551 82 L N -0.143 121.139 121.223 0.099 0.000 2.017 82 L HA -0.023 4.318 4.340 0.001 0.000 0.208 82 L C 3.007 180.006 176.870 0.214 0.000 1.073 82 L CA 0.901 55.840 54.840 0.166 0.000 0.745 82 L CB -0.385 41.778 42.059 0.173 0.000 0.894 82 L HN 0.241 nan 8.230 nan 0.000 0.432 83 L N -0.751 120.587 121.223 0.193 0.000 2.046 83 L HA -0.194 4.146 4.340 0.001 0.000 0.208 83 L C 2.835 179.731 176.870 0.045 0.000 1.077 83 L CA 1.177 56.102 54.840 0.143 0.000 0.747 83 L CB -0.722 41.417 42.059 0.133 0.000 0.896 83 L HN 0.243 nan 8.230 nan 0.000 0.432 84 A N -0.145 122.697 122.820 0.037 0.000 1.855 84 A HA -0.252 4.068 4.320 0.001 0.000 0.215 84 A C 2.282 179.867 177.584 0.003 0.000 1.191 84 A CA 1.803 53.842 52.037 0.004 0.000 0.613 84 A CB -0.557 18.445 19.000 0.003 0.000 0.829 84 A HN 0.459 nan 8.150 nan 0.000 0.442 85 E N -0.753 119.464 120.200 0.027 0.000 2.038 85 E HA -0.236 4.115 4.350 0.001 0.000 0.195 85 E C 2.176 178.782 176.600 0.011 0.000 1.000 85 E CA 1.277 57.693 56.400 0.026 0.000 0.803 85 E CB -0.030 29.700 29.700 0.050 0.000 0.750 85 E HN 0.383 nan 8.360 nan 0.000 0.448 86 R N -0.231 120.278 120.500 0.015 0.000 2.112 86 R HA 0.104 4.445 4.340 0.001 0.000 0.216 86 R C 2.256 178.442 176.300 -0.190 0.000 1.080 86 R CA 0.598 56.654 56.100 -0.072 0.000 0.996 86 R CB -0.227 30.032 30.300 -0.068 0.000 0.902 86 R HN 0.308 nan 8.270 nan 0.000 0.449 87 L N 0.424 121.533 121.223 -0.190 0.000 2.664 87 L HA 0.293 4.634 4.340 0.001 0.000 0.233 87 L C -0.042 176.765 176.870 -0.106 0.000 1.113 87 L CA -0.114 54.611 54.840 -0.191 0.000 0.896 87 L CB 0.138 42.066 42.059 -0.219 0.000 1.163 87 L HN 0.095 nan 8.230 nan 0.000 0.497 88 R N 0.550 121.006 120.500 -0.073 0.000 3.418 88 R HA -0.131 4.210 4.340 0.001 0.000 0.274 88 R C -0.491 175.773 176.300 -0.059 0.000 1.108 88 R CA 0.466 56.533 56.100 -0.055 0.000 0.741 88 R CB -2.504 27.764 30.300 -0.054 0.000 1.223 88 R HN 0.302 nan 8.270 nan 0.000 0.434 89 I N 0.432 120.968 120.570 -0.058 0.000 2.354 89 I HA 0.146 4.317 4.170 0.001 0.000 0.292 89 I C 1.000 177.069 176.117 -0.080 0.000 0.989 89 I CA -0.557 60.698 61.300 -0.075 0.000 1.188 89 I CB 1.850 39.807 38.000 -0.071 0.000 1.342 89 I HN 0.067 nan 8.210 nan 0.000 0.457 90 S N 7.088 122.722 115.700 -0.109 0.000 2.537 90 S HA 0.151 4.622 4.470 0.001 0.000 0.286 90 S C -1.471 173.045 174.600 -0.141 0.000 1.299 90 S CA -0.924 57.209 58.200 -0.112 0.000 1.067 90 S CB 0.797 63.921 63.200 -0.126 0.000 0.864 90 S HN 0.382 nan 8.310 nan 0.000 0.494 91 P HA -0.120 nan 4.420 nan 0.000 0.219 91 P C 0.646 177.869 177.300 -0.128 0.000 1.146 91 P CA 1.143 64.198 63.100 -0.076 0.000 0.808 91 P CB -0.049 31.636 31.700 -0.025 0.000 0.779 92 D N -1.388 118.914 120.400 -0.163 0.000 2.371 92 D HA -0.116 4.525 4.640 0.001 0.000 0.221 92 D C 0.984 177.003 176.300 -0.470 0.000 0.986 92 D CA 0.676 54.561 54.000 -0.191 0.000 0.899 92 D CB -0.644 40.084 40.800 -0.119 0.000 0.902 92 D HN 0.160 nan 8.370 nan 0.000 0.530 93 R N 0.050 120.151 120.500 -0.666 0.000 2.767 93 R HA 0.398 4.739 4.340 0.001 0.000 0.377 93 R C -1.083 174.645 176.300 -0.953 0.000 1.151 93 R CA -0.261 54.991 56.100 -1.414 0.000 1.046 93 R CB 1.287 31.015 30.300 -0.954 0.000 1.404 93 R HN -0.007 nan 8.270 nan 0.000 0.580 94 V N 1.206 120.802 119.914 -0.530 0.000 2.623 94 V HA 0.352 4.473 4.120 0.001 0.000 0.304 94 V C -1.218 174.892 176.094 0.027 0.000 1.054 94 V CA -0.943 61.266 62.300 -0.151 0.000 0.882 94 V CB 1.930 33.726 31.823 -0.045 0.000 1.002 94 V HN 0.122 nan 8.190 nan 0.000 0.424 95 Y N 4.483 124.915 120.300 0.220 0.000 2.409 95 Y HA 0.725 5.276 4.550 0.001 0.000 0.339 95 Y C 0.064 176.017 175.900 0.087 0.000 1.033 95 Y CA -1.595 56.609 58.100 0.174 0.000 1.094 95 Y CB 1.966 40.526 38.460 0.168 0.000 1.210 95 Y HN 0.440 nan 8.280 nan 0.000 0.456 96 I N 3.348 124.052 120.570 0.223 0.000 2.468 96 I HA 0.288 4.459 4.170 0.001 0.000 0.285 96 I C -0.970 175.011 176.117 -0.226 0.000 1.039 96 I CA -0.589 60.700 61.300 -0.018 0.000 1.074 96 I CB 1.478 39.443 38.000 -0.057 0.000 1.228 96 I HN 0.564 nan 8.210 nan 0.000 0.436 97 N N 5.700 124.259 118.700 -0.235 0.000 2.419 97 N HA 0.364 5.105 4.740 0.001 0.000 0.264 97 N C -1.370 173.815 175.510 -0.541 0.000 1.031 97 N CA -0.458 52.399 53.050 -0.321 0.000 0.951 97 N CB 0.828 39.208 38.487 -0.179 0.000 1.101 97 N HN 0.375 nan 8.380 nan 0.000 0.488 98 Y N 1.989 122.115 120.300 -0.290 0.000 2.313 98 Y HA 0.290 4.841 4.550 0.001 0.000 0.332 98 Y C -0.582 175.043 175.900 -0.459 0.000 1.071 98 Y CA -0.380 57.597 58.100 -0.204 0.000 1.169 98 Y CB 0.653 39.092 38.460 -0.035 0.000 1.192 98 Y HN 0.430 nan 8.280 nan 0.000 0.487 99 Y N 1.376 121.658 120.300 -0.030 0.000 2.338 99 Y HA 0.211 4.762 4.550 0.002 0.000 0.333 99 Y C -0.511 175.428 175.900 0.065 0.000 0.968 99 Y CA -1.491 56.585 58.100 -0.041 0.000 1.123 99 Y CB 1.363 39.689 38.460 -0.223 0.000 1.165 99 Y HN 0.501 nan 8.280 nan 0.000 0.452 100 D N 4.440 124.958 120.400 0.197 0.000 2.468 100 D HA 0.185 4.826 4.640 0.001 0.000 0.218 100 D C -0.467 175.933 176.300 0.167 0.000 1.155 100 D CA -0.238 53.858 54.000 0.159 0.000 0.924 100 D CB 0.423 41.285 40.800 0.103 0.000 1.029 100 D HN 0.298 nan 8.370 nan 0.000 0.515 101 M N 2.266 121.978 119.600 0.187 0.000 2.217 101 M HA 0.178 4.659 4.480 0.001 0.000 0.354 101 M C 0.260 176.634 176.300 0.123 0.000 1.225 101 M CA -0.396 55.006 55.300 0.171 0.000 1.137 101 M CB 0.207 32.921 32.600 0.189 0.000 1.576 101 M HN 0.148 nan 8.290 nan 0.000 0.461 102 N N 1.598 120.364 118.700 0.111 0.000 2.520 102 N HA 0.257 4.998 4.740 0.001 0.000 0.273 102 N C 0.950 176.524 175.510 0.108 0.000 1.155 102 N CA 0.013 53.118 53.050 0.091 0.000 0.967 102 N CB 1.015 39.549 38.487 0.079 0.000 1.092 102 N HN 0.738 nan 8.380 nan 0.000 0.457 103 A N 2.529 125.411 122.820 0.104 0.000 1.948 103 A HA -0.211 4.110 4.320 0.001 0.000 0.220 103 A C 1.932 179.623 177.584 0.178 0.000 1.177 103 A CA 2.157 54.289 52.037 0.157 0.000 0.636 103 A CB -0.798 18.279 19.000 0.129 0.000 0.815 103 A HN 0.719 nan 8.150 nan 0.000 0.449 104 A N -0.631 122.258 122.820 0.116 0.000 2.172 104 A HA -0.078 4.243 4.320 0.001 0.000 0.216 104 A C 1.415 179.043 177.584 0.072 0.000 1.154 104 A CA 1.340 53.429 52.037 0.087 0.000 0.701 104 A CB -0.369 18.668 19.000 0.062 0.000 0.789 104 A HN 0.503 nan 8.150 nan 0.000 0.465 105 N N -0.419 118.333 118.700 0.087 0.000 2.251 105 N HA 0.196 4.937 4.740 0.001 0.000 0.217 105 N C -0.862 174.694 175.510 0.077 0.000 1.124 105 N CA 0.295 53.387 53.050 0.070 0.000 0.843 105 N CB 0.984 39.514 38.487 0.072 0.000 1.024 105 N HN 0.139 nan 8.380 nan 0.000 0.501 106 V N 0.212 120.192 119.914 0.110 0.000 2.443 106 V HA 0.598 4.718 4.120 0.001 0.000 0.293 106 V C 0.461 176.574 176.094 0.030 0.000 1.021 106 V CA -1.048 61.331 62.300 0.131 0.000 0.848 106 V CB 1.521 33.518 31.823 0.291 0.000 0.998 106 V HN 0.116 nan 8.190 nan 0.000 0.424 107 G N 3.220 112.013 108.800 -0.012 0.000 2.389 107 G HA2 0.606 4.567 3.960 0.001 0.000 0.317 107 G HA3 0.606 4.567 3.960 0.001 0.000 0.317 107 G C -1.588 173.286 174.900 -0.044 0.000 1.137 107 G CA -0.483 44.564 45.100 -0.089 0.000 0.870 107 G HN 0.836 nan 8.290 nan 0.000 0.496 108 W N 2.394 123.462 121.300 -0.388 0.000 3.818 108 W HA 0.412 5.074 4.660 0.003 0.000 0.283 108 W C -0.451 175.893 176.519 -0.291 0.000 1.265 108 W CA -0.824 56.330 57.345 -0.318 0.000 1.226 108 W CB 0.903 30.132 29.460 -0.386 0.000 1.281 108 W HN 0.779 nan 8.180 nan 0.000 0.539 109 N N 4.518 122.514 118.700 -1.173 0.000 2.667 109 N HA -0.308 4.433 4.740 0.001 0.000 0.263 109 N C 0.075 175.243 175.510 -0.570 0.000 1.038 109 N CA 2.045 54.418 53.050 -1.128 0.000 0.749 109 N CB -1.254 36.024 38.487 -2.015 0.000 0.892 109 N HN 0.780 nan 8.380 nan 0.000 0.546 110 N N -1.777 116.701 118.700 -0.369 0.000 2.681 110 N HA -0.278 4.463 4.740 0.001 0.000 0.250 110 N C -0.502 174.893 175.510 -0.192 0.000 1.133 110 N CA 1.088 53.999 53.050 -0.232 0.000 0.732 110 N CB -0.800 37.571 38.487 -0.195 0.000 1.107 110 N HN 0.622 nan 8.380 nan 0.000 0.559 111 S N -1.939 113.632 115.700 -0.215 0.000 2.873 111 S HA 0.705 5.176 4.470 0.001 0.000 0.303 111 S C -1.149 173.335 174.600 -0.195 0.000 1.222 111 S CA 0.048 58.151 58.200 -0.163 0.000 0.923 111 S CB 1.481 64.601 63.200 -0.134 0.000 1.286 111 S HN 0.276 nan 8.310 nan 0.000 0.571 112 T N -0.485 113.966 114.554 -0.171 0.000 2.901 112 T HA 0.671 5.022 4.350 0.001 0.000 0.293 112 T C -0.423 174.177 174.700 -0.167 0.000 1.084 112 T CA -0.477 61.506 62.100 -0.195 0.000 1.008 112 T CB 0.817 69.647 68.868 -0.062 0.000 1.170 112 T HN 0.312 nan 8.240 nan 0.000 0.509 113 F N 1.228 121.217 119.950 0.065 0.000 2.773 113 F HA 0.523 5.051 4.527 0.000 0.000 0.304 113 F C 1.939 177.756 175.800 0.027 0.000 1.129 113 F CA -0.659 57.366 58.000 0.041 0.000 1.378 113 F CB -1.277 37.730 39.000 0.012 0.000 1.095 113 F HN 0.890 nan 8.300 nan 0.000 0.565 114 A N 0.000 122.914 122.820 0.156 0.000 2.254 114 A HA 0.000 4.321 4.320 0.001 0.000 0.244 114 A CA 0.000 52.100 52.037 0.104 0.000 0.836 114 A CB 0.000 19.036 19.000 0.061 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486