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 2fiv_1_B DATA FIRST_RESID 4 DATA SEQUENCE VGTTTTLEKR PEILIFVNGY PIKFLLNTGA DITILNRRDF QVKNSIENGR DATA SEQUENCE QNMIGVGGGK RGTNYINVHL EIRDENYKTQ CIFGNVCVLE DNSLIQPLLG DATA SEQUENCE RDNMIKFNIR LVM 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.098 176.094 0.007 0.000 1.182 4 V CA 0.000 62.311 62.300 0.019 0.000 1.235 4 V CB 0.000 31.832 31.823 0.015 0.000 1.184 5 G N 0.766 109.570 108.800 0.007 0.000 2.475 5 G HA2 -0.032 3.929 3.960 0.001 0.000 0.220 5 G HA3 -0.032 3.929 3.960 0.001 0.000 0.220 5 G C 0.730 175.610 174.900 -0.034 0.000 1.125 5 G CA 1.771 46.866 45.100 -0.009 0.000 0.755 5 G HN 0.629 nan 8.290 nan 0.000 0.565 6 T N 0.401 114.936 114.554 -0.032 0.000 2.840 6 T HA 0.514 4.864 4.350 0.001 0.000 0.287 6 T C -0.753 173.920 174.700 -0.045 0.000 0.991 6 T CA -0.313 61.733 62.100 -0.090 0.000 0.964 6 T CB 1.972 70.716 68.868 -0.207 0.000 0.954 6 T HN -0.078 nan 8.240 nan 0.000 0.438 7 T N 3.337 117.858 114.554 -0.055 0.000 2.771 7 T HA 0.518 4.869 4.350 0.001 0.000 0.281 7 T C -0.125 174.556 174.700 -0.031 0.000 0.982 7 T CA -0.448 61.639 62.100 -0.021 0.000 0.978 7 T CB 0.999 69.857 68.868 -0.017 0.000 0.930 7 T HN 0.471 nan 8.240 nan 0.000 0.447 8 T N 3.449 118.008 114.554 0.009 0.000 2.791 8 T HA 0.480 4.831 4.350 0.001 0.000 0.288 8 T C 0.634 175.351 174.700 0.028 0.000 0.999 8 T CA -0.837 61.276 62.100 0.021 0.000 0.952 8 T CB 0.934 69.861 68.868 0.099 0.000 0.938 8 T HN 0.739 nan 8.240 nan 0.000 0.444 9 T N 1.099 115.662 114.554 0.015 0.000 2.849 9 T HA 0.486 4.837 4.350 0.001 0.000 0.284 9 T C 0.868 175.582 174.700 0.025 0.000 1.004 9 T CA -0.863 61.246 62.100 0.016 0.000 1.021 9 T CB 0.577 69.450 68.868 0.007 0.000 1.013 9 T HN 0.440 nan 8.240 nan 0.000 0.527 10 L N 1.129 122.366 121.223 0.023 0.000 2.791 10 L HA 0.205 4.546 4.340 0.001 0.000 0.239 10 L C 2.340 179.223 176.870 0.021 0.000 1.203 10 L CA -0.295 54.560 54.840 0.025 0.000 1.002 10 L CB -0.295 41.779 42.059 0.025 0.000 1.295 10 L HN 0.804 nan 8.230 nan 0.000 0.504 11 E N 0.654 120.864 120.200 0.017 0.000 2.268 11 E HA -0.093 4.258 4.350 0.001 0.000 0.195 11 E C 0.655 177.264 176.600 0.016 0.000 0.995 11 E CA 0.801 57.209 56.400 0.014 0.000 0.836 11 E CB -0.161 29.545 29.700 0.010 0.000 0.763 11 E HN 0.360 nan 8.360 nan 0.000 0.491 12 K N 1.348 121.760 120.400 0.020 0.000 2.395 12 K HA 0.516 4.837 4.320 0.001 0.000 0.247 12 K C -0.338 176.280 176.600 0.030 0.000 0.973 12 K CA -0.846 55.455 56.287 0.023 0.000 0.828 12 K CB 0.578 33.092 32.500 0.023 0.000 1.272 12 K HN 0.034 nan 8.250 nan 0.000 0.439 13 R N 2.469 122.987 120.500 0.030 0.000 2.502 13 R HA 0.087 4.428 4.340 0.001 0.000 0.292 13 R C -1.963 174.365 176.300 0.048 0.000 0.998 13 R CA -1.103 55.018 56.100 0.035 0.000 1.056 13 R CB 0.195 30.514 30.300 0.032 0.000 0.939 13 R HN 0.514 nan 8.270 nan 0.000 0.411 14 P HA 0.083 nan 4.420 nan 0.000 0.277 14 P C -1.011 176.333 177.300 0.073 0.000 1.354 14 P CA 0.086 63.231 63.100 0.075 0.000 0.891 14 P CB 0.719 32.463 31.700 0.074 0.000 1.058 15 E N 2.722 122.973 120.200 0.085 0.000 2.235 15 E HA 0.694 5.045 4.350 0.001 0.000 0.265 15 E C -0.524 176.119 176.600 0.071 0.000 0.940 15 E CA -1.062 55.383 56.400 0.075 0.000 0.819 15 E CB 2.402 32.141 29.700 0.065 0.000 1.206 15 E HN 0.391 nan 8.360 nan 0.000 0.409 16 I N 1.934 122.526 120.570 0.037 0.000 2.692 16 I HA 0.203 4.373 4.170 0.001 0.000 0.293 16 I C -1.695 174.453 176.117 0.052 0.000 1.200 16 I CA -0.909 60.367 61.300 -0.040 0.000 1.036 16 I CB 1.403 39.196 38.000 -0.345 0.000 1.258 16 I HN 0.357 nan 8.210 nan 0.000 0.421 17 L N 8.396 129.657 121.223 0.063 0.000 2.281 17 L HA 0.551 4.891 4.340 0.001 0.000 0.285 17 L C -0.989 175.970 176.870 0.149 0.000 1.074 17 L CA 0.028 54.941 54.840 0.122 0.000 0.817 17 L CB 0.802 42.942 42.059 0.135 0.000 1.168 17 L HN 0.560 nan 8.230 nan 0.000 0.434 18 I N 4.830 125.560 120.570 0.266 0.000 2.619 18 I HA 0.255 4.425 4.170 0.001 0.000 0.292 18 I C -0.922 175.469 176.117 0.457 0.000 1.100 18 I CA -0.620 60.860 61.300 0.300 0.000 1.043 18 I CB 2.344 40.521 38.000 0.295 0.000 1.239 18 I HN 0.284 nan 8.210 nan 0.000 0.420 19 F N 5.515 125.483 119.950 0.030 0.000 2.444 19 F HA 0.275 4.802 4.527 0.001 0.000 0.360 19 F C 0.332 176.161 175.800 0.048 0.000 1.106 19 F CA -0.751 57.257 58.000 0.013 0.000 1.170 19 F CB 0.949 39.905 39.000 -0.074 0.000 1.113 19 F HN -0.033 nan 8.300 nan 0.000 0.521 20 V N 5.316 125.383 119.914 0.255 0.000 2.304 20 V HA 0.212 4.332 4.120 0.001 0.000 0.269 20 V C 0.059 176.282 176.094 0.215 0.000 1.036 20 V CA -0.840 61.620 62.300 0.267 0.000 0.840 20 V CB 0.327 32.365 31.823 0.357 0.000 1.036 20 V HN 0.784 nan 8.190 nan 0.000 0.466 21 N N 4.410 123.220 118.700 0.183 0.000 2.740 21 N HA -0.205 4.535 4.740 0.001 0.000 0.248 21 N C 1.170 176.802 175.510 0.203 0.000 1.062 21 N CA 1.558 54.711 53.050 0.172 0.000 0.704 21 N CB -1.133 37.382 38.487 0.046 0.000 0.968 21 N HN 1.374 nan 8.380 nan 0.000 0.547 22 G N -2.464 106.424 108.800 0.146 0.000 2.176 22 G HA2 -0.345 3.615 3.960 0.001 0.000 0.253 22 G HA3 -0.345 3.615 3.960 0.001 0.000 0.253 22 G C -0.341 174.356 174.900 -0.339 0.000 0.979 22 G CA 0.482 45.585 45.100 0.005 0.000 0.641 22 G HN 0.442 nan 8.290 nan 0.000 0.530 23 Y N 1.389 121.583 120.300 -0.175 0.000 2.364 23 Y HA 0.541 5.091 4.550 0.001 0.000 0.340 23 Y C -1.983 173.668 175.900 -0.414 0.000 0.975 23 Y CA -2.479 55.439 58.100 -0.304 0.000 1.089 23 Y CB 2.260 40.610 38.460 -0.182 0.000 1.192 23 Y HN -0.043 nan 8.280 nan 0.000 0.454 24 P HA 0.249 nan 4.420 nan 0.000 0.271 24 P C -0.678 176.530 177.300 -0.153 0.000 1.220 24 P CA 0.437 63.266 63.100 -0.452 0.000 0.768 24 P CB 1.242 32.634 31.700 -0.513 0.000 0.848 25 I N 2.482 123.009 120.570 -0.073 0.000 2.569 25 I HA 0.308 4.479 4.170 0.001 0.000 0.290 25 I C 0.279 176.298 176.117 -0.164 0.000 1.088 25 I CA -0.898 60.292 61.300 -0.184 0.000 1.047 25 I CB 2.991 40.777 38.000 -0.357 0.000 1.237 25 I HN 0.143 nan 8.210 nan 0.000 0.421 26 K N 5.708 125.998 120.400 -0.183 0.000 2.268 26 K HA 0.481 4.801 4.320 0.001 0.000 0.276 26 K C -1.215 175.300 176.600 -0.142 0.000 1.080 26 K CA -0.345 55.896 56.287 -0.078 0.000 0.910 26 K CB 0.574 33.053 32.500 -0.034 0.000 1.163 26 K HN 0.278 nan 8.250 nan 0.000 0.465 27 F N 3.120 123.068 119.950 -0.003 0.000 2.377 27 F HA 0.292 4.820 4.527 0.002 0.000 0.328 27 F C 0.186 175.978 175.800 -0.013 0.000 1.094 27 F CA -0.859 57.138 58.000 -0.005 0.000 1.093 27 F CB 0.809 39.804 39.000 -0.008 0.000 1.214 27 F HN 0.315 nan 8.300 nan 0.000 0.518 28 L N 3.627 124.981 121.223 0.219 0.000 2.275 28 L HA 0.420 4.761 4.340 0.001 0.000 0.288 28 L C -0.832 176.106 176.870 0.112 0.000 1.046 28 L CA -0.229 54.684 54.840 0.122 0.000 0.805 28 L CB 0.536 42.646 42.059 0.084 0.000 1.193 28 L HN 0.402 nan 8.230 nan 0.000 0.426 29 L N 5.194 126.454 121.223 0.062 0.000 2.462 29 L HA 0.137 4.477 4.340 0.001 0.000 0.272 29 L C 0.013 176.904 176.870 0.035 0.000 1.166 29 L CA 0.326 55.182 54.840 0.026 0.000 0.880 29 L CB 0.096 42.159 42.059 0.007 0.000 1.142 29 L HN 0.762 nan 8.230 nan 0.000 0.473 30 N N 0.519 119.235 118.700 0.027 0.000 2.762 30 N HA 0.073 4.813 4.740 0.001 0.000 0.252 30 N C 0.970 176.491 175.510 0.018 0.000 1.269 30 N CA -0.139 52.928 53.050 0.028 0.000 0.799 30 N CB 0.851 39.361 38.487 0.039 0.000 1.173 30 N HN 0.629 nan 8.380 nan 0.000 0.516 31 T N -1.934 112.630 114.554 0.018 0.000 2.897 31 T HA -0.081 4.269 4.350 0.001 0.000 0.271 31 T C 1.526 176.233 174.700 0.012 0.000 1.084 31 T CA 0.977 63.085 62.100 0.014 0.000 1.123 31 T CB -0.085 68.793 68.868 0.017 0.000 0.865 31 T HN 0.354 nan 8.240 nan 0.000 0.496 32 G N 0.400 109.209 108.800 0.014 0.000 3.448 32 G HA2 0.574 4.534 3.960 0.001 0.000 0.261 32 G HA3 0.574 4.534 3.960 0.001 0.000 0.261 32 G C 0.127 175.034 174.900 0.012 0.000 1.173 32 G CA -0.073 45.034 45.100 0.012 0.000 0.835 32 G HN 0.812 nan 8.290 nan 0.000 0.534 33 A N 0.066 122.893 122.820 0.011 0.000 2.335 33 A HA 0.548 4.868 4.320 0.001 0.000 0.304 33 A C 0.522 178.108 177.584 0.003 0.000 1.118 33 A CA -0.526 51.518 52.037 0.011 0.000 0.757 33 A CB 1.135 20.146 19.000 0.018 0.000 1.188 33 A HN 0.040 nan 8.150 nan 0.000 0.460 34 D N 1.206 121.607 120.400 0.001 0.000 2.178 34 D HA -0.039 4.602 4.640 0.001 0.000 0.202 34 D C 0.936 177.230 176.300 -0.010 0.000 0.974 34 D CA 1.973 55.970 54.000 -0.005 0.000 0.841 34 D CB 0.038 40.835 40.800 -0.005 0.000 0.953 34 D HN 0.768 nan 8.370 nan 0.000 0.478 35 I N -2.887 117.678 120.570 -0.007 0.000 2.892 35 I HA 0.374 4.544 4.170 0.001 0.000 0.306 35 I C -0.511 175.601 176.117 -0.008 0.000 1.078 35 I CA -0.875 60.417 61.300 -0.013 0.000 1.032 35 I CB 2.288 40.281 38.000 -0.011 0.000 1.229 35 I HN -0.433 nan 8.210 nan 0.000 0.435 36 T N 5.511 120.053 114.554 -0.020 0.000 2.794 36 T HA 0.595 4.946 4.350 0.001 0.000 0.296 36 T C -0.075 174.647 174.700 0.038 0.000 0.949 36 T CA -0.144 61.950 62.100 -0.010 0.000 1.101 36 T CB 0.303 69.120 68.868 -0.086 0.000 0.905 36 T HN 0.553 nan 8.240 nan 0.000 0.516 37 I N 2.213 122.842 120.570 0.099 0.000 2.730 37 I HA 0.867 5.038 4.170 0.001 0.000 0.298 37 I C -1.058 175.132 176.117 0.122 0.000 1.089 37 I CA -1.499 59.848 61.300 0.078 0.000 1.041 37 I CB 2.111 40.138 38.000 0.044 0.000 1.235 37 I HN 0.616 nan 8.210 nan 0.000 0.423 38 L N 1.308 122.562 121.223 0.051 0.000 2.568 38 L HA 0.665 5.006 4.340 0.001 0.000 0.257 38 L C -1.322 175.543 176.870 -0.008 0.000 1.024 38 L CA -0.934 53.918 54.840 0.019 0.000 0.854 38 L CB 1.963 44.034 42.059 0.021 0.000 1.460 38 L HN 0.538 nan 8.230 nan 0.000 0.409 39 N N 1.055 119.746 118.700 -0.014 0.000 2.482 39 N HA 0.124 4.864 4.740 0.001 0.000 0.260 39 N C 0.676 176.195 175.510 0.016 0.000 1.236 39 N CA -0.330 52.717 53.050 -0.004 0.000 0.938 39 N CB 1.431 39.909 38.487 -0.015 0.000 1.128 39 N HN 0.682 nan 8.380 nan 0.000 0.448 40 R N 2.491 123.006 120.500 0.026 0.000 2.091 40 R HA -0.142 4.199 4.340 0.001 0.000 0.238 40 R C 1.825 178.148 176.300 0.038 0.000 1.136 40 R CA 1.714 57.846 56.100 0.054 0.000 0.959 40 R CB -0.270 30.060 30.300 0.049 0.000 0.856 40 R HN 0.711 nan 8.270 nan 0.000 0.437 41 R N -0.496 120.006 120.500 0.004 0.000 2.293 41 R HA -0.070 4.270 4.340 0.001 0.000 0.219 41 R C 0.175 176.446 176.300 -0.049 0.000 1.091 41 R CA 1.728 57.812 56.100 -0.027 0.000 1.004 41 R CB -0.192 30.090 30.300 -0.030 0.000 0.865 41 R HN 0.211 nan 8.270 nan 0.000 0.469 42 D N -0.375 120.013 120.400 -0.020 0.000 2.369 42 D HA 0.063 4.703 4.640 0.001 0.000 0.211 42 D C -0.817 175.494 176.300 0.019 0.000 1.077 42 D CA 0.125 54.103 54.000 -0.036 0.000 0.842 42 D CB 0.195 40.967 40.800 -0.047 0.000 0.947 42 D HN 0.094 nan 8.370 nan 0.000 0.509 43 F N 2.078 121.932 119.950 -0.160 0.000 2.444 43 F HA 0.314 4.842 4.527 0.001 0.000 0.342 43 F C -0.423 175.237 175.800 -0.233 0.000 1.121 43 F CA -0.763 57.132 58.000 -0.176 0.000 0.997 43 F CB 1.292 40.189 39.000 -0.172 0.000 1.130 43 F HN -0.366 nan 8.300 nan 0.000 0.454 44 Q N 5.894 125.143 119.800 -0.918 0.000 2.400 44 Q HA 0.259 4.600 4.340 0.001 0.000 0.255 44 Q C 0.981 176.295 176.000 -1.144 0.000 1.008 44 Q CA -0.250 55.073 55.803 -0.800 0.000 0.841 44 Q CB 1.755 30.131 28.738 -0.604 0.000 1.220 44 Q HN 0.703 nan 8.270 nan 0.000 0.474 45 V N 2.626 121.978 119.914 -0.936 0.000 2.287 45 V HA -0.351 3.770 4.120 0.001 0.000 0.248 45 V C 1.353 177.240 176.094 -0.346 0.000 1.053 45 V CA 1.809 63.674 62.300 -0.724 0.000 1.027 45 V CB -0.541 31.119 31.823 -0.272 0.000 0.646 45 V HN 0.868 nan 8.190 nan 0.000 0.447 46 K N -0.863 119.407 120.400 -0.217 0.000 1.673 46 K HA -0.336 3.984 4.320 0.001 0.000 0.127 46 K C 1.057 177.662 176.600 0.008 0.000 1.035 46 K CA 2.020 58.266 56.287 -0.070 0.000 0.314 46 K CB -1.311 31.168 32.500 -0.035 0.000 0.670 46 K HN 0.449 nan 8.250 nan 0.000 0.842 47 N N 1.260 119.995 118.700 0.058 0.000 2.336 47 N HA 0.035 4.776 4.740 0.001 0.000 0.189 47 N C -0.137 175.462 175.510 0.147 0.000 1.113 47 N CA 0.291 53.400 53.050 0.097 0.000 0.858 47 N CB 0.308 38.861 38.487 0.109 0.000 0.970 47 N HN 0.207 nan 8.380 nan 0.000 0.471 48 S N 1.715 117.527 115.700 0.186 0.000 2.579 48 S HA 0.242 4.713 4.470 0.001 0.000 0.275 48 S C 0.638 175.446 174.600 0.346 0.000 1.345 48 S CA -0.278 58.107 58.200 0.307 0.000 1.031 48 S CB 0.805 64.273 63.200 0.447 0.000 0.892 48 S HN 0.147 nan 8.310 nan 0.000 0.529 49 I N -0.267 120.496 120.570 0.322 0.000 2.433 49 I HA 0.461 4.632 4.170 0.001 0.000 0.292 49 I C 0.227 176.388 176.117 0.074 0.000 1.001 49 I CA -0.690 60.733 61.300 0.206 0.000 1.119 49 I CB 1.113 39.172 38.000 0.097 0.000 1.289 49 I HN 0.551 nan 8.210 nan 0.000 0.438 50 E N 4.210 124.339 120.200 -0.119 0.000 2.415 50 E HA -0.048 4.303 4.350 0.001 0.000 0.263 50 E C -0.539 175.897 176.600 -0.273 0.000 0.995 50 E CA 0.303 56.371 56.400 -0.553 0.000 0.915 50 E CB 0.703 30.174 29.700 -0.382 0.000 0.951 50 E HN 0.669 nan 8.360 nan 0.000 0.449 51 N N 2.559 121.085 118.700 -0.291 0.000 2.497 51 N HA 0.227 4.967 4.740 0.001 0.000 0.284 51 N C -0.494 174.939 175.510 -0.128 0.000 1.459 51 N CA 0.643 53.606 53.050 -0.145 0.000 0.899 51 N CB 0.540 38.972 38.487 -0.090 0.000 1.316 51 N HN 0.726 nan 8.380 nan 0.000 0.500 52 G N 0.384 109.097 108.800 -0.145 0.000 2.631 52 G HA2 -0.153 3.808 3.960 0.001 0.000 0.504 52 G HA3 -0.153 3.808 3.960 0.001 0.000 0.504 52 G C -1.184 173.657 174.900 -0.099 0.000 1.306 52 G CA -0.907 44.133 45.100 -0.100 0.000 0.897 52 G HN 0.201 nan 8.290 nan 0.000 0.520 53 R N -0.077 120.385 120.500 -0.062 0.000 2.643 53 R HA 0.733 5.073 4.340 0.001 0.000 0.272 53 R C -0.170 176.109 176.300 -0.035 0.000 0.995 53 R CA -0.687 55.386 56.100 -0.045 0.000 1.032 53 R CB 1.591 31.873 30.300 -0.030 0.000 1.126 53 R HN 0.797 nan 8.270 nan 0.000 0.505 54 Q N 1.369 121.154 119.800 -0.026 0.000 2.285 54 Q HA 0.331 4.672 4.340 0.001 0.000 0.269 54 Q C -1.590 174.403 176.000 -0.011 0.000 1.030 54 Q CA -0.464 55.327 55.803 -0.019 0.000 0.788 54 Q CB 1.442 30.168 28.738 -0.020 0.000 1.266 54 Q HN 0.445 nan 8.270 nan 0.000 0.438 55 N N 2.821 121.516 118.700 -0.010 0.000 2.487 55 N HA 0.741 5.481 4.740 0.001 0.000 0.292 55 N C -0.867 174.640 175.510 -0.004 0.000 1.108 55 N CA -0.376 52.670 53.050 -0.006 0.000 0.956 55 N CB 1.068 39.551 38.487 -0.005 0.000 1.176 55 N HN 0.698 nan 8.380 nan 0.000 0.484 56 M N 0.055 119.654 119.600 -0.001 0.000 2.531 56 M HA 0.598 5.079 4.480 0.001 0.000 0.286 56 M C -1.829 174.472 176.300 0.002 0.000 1.232 56 M CA -0.836 54.465 55.300 0.000 0.000 0.877 56 M CB 1.957 34.558 32.600 0.002 0.000 1.726 56 M HN 0.111 nan 8.290 nan 0.000 0.463 57 I N 1.536 122.107 120.570 0.002 0.000 2.465 57 I HA 0.851 5.021 4.170 0.001 0.000 0.291 57 I C 0.189 176.309 176.117 0.005 0.000 1.014 57 I CA -0.138 61.164 61.300 0.003 0.000 1.093 57 I CB 1.453 39.454 38.000 0.002 0.000 1.267 57 I HN 1.030 nan 8.210 nan 0.000 0.431 58 G N 3.851 112.654 108.800 0.005 0.000 3.022 58 G HA2 0.496 4.456 3.960 0.001 0.000 0.284 58 G HA3 0.496 4.456 3.960 0.001 0.000 0.284 58 G C 0.385 175.288 174.900 0.006 0.000 1.375 58 G CA -0.356 44.749 45.100 0.007 0.000 0.902 58 G HN 0.256 nan 8.290 nan 0.000 0.538 59 V N 0.515 120.434 119.914 0.007 0.000 2.759 59 V HA 0.075 4.195 4.120 0.001 0.000 0.256 59 V C 2.378 178.475 176.094 0.005 0.000 1.080 59 V CA 2.232 64.536 62.300 0.006 0.000 1.101 59 V CB -0.040 31.788 31.823 0.007 0.000 0.698 59 V HN 0.835 nan 8.190 nan 0.000 0.477 60 G N -1.524 107.280 108.800 0.005 0.000 3.159 60 G HA2 0.544 4.505 3.960 0.001 0.000 0.232 60 G HA3 0.544 4.505 3.960 0.001 0.000 0.232 60 G C 0.515 175.417 174.900 0.004 0.000 1.116 60 G CA 0.660 45.763 45.100 0.004 0.000 0.767 60 G HN 0.820 nan 8.290 nan 0.000 0.547 61 G N -1.448 107.354 108.800 0.004 0.000 2.291 61 G HA2 0.493 4.454 3.960 0.001 0.000 0.249 61 G HA3 0.493 4.454 3.960 0.001 0.000 0.249 61 G C -0.305 174.597 174.900 0.003 0.000 1.340 61 G CA -0.012 45.090 45.100 0.003 0.000 1.017 61 G HN 0.910 nan 8.290 nan 0.000 0.470 62 G N -0.707 108.095 108.800 0.003 0.000 2.511 62 G HA2 0.731 4.692 3.960 0.001 0.000 0.318 62 G HA3 0.731 4.692 3.960 0.001 0.000 0.318 62 G C -1.108 173.794 174.900 0.003 0.000 1.210 62 G CA -0.398 44.704 45.100 0.003 0.000 0.969 62 G HN 0.507 nan 8.290 nan 0.000 0.484 63 K N -0.930 119.472 120.400 0.003 0.000 2.533 63 K HA 0.854 5.174 4.320 0.001 0.000 0.272 63 K C -0.520 176.081 176.600 0.003 0.000 0.985 63 K CA -0.790 55.499 56.287 0.004 0.000 0.876 63 K CB 1.989 34.492 32.500 0.005 0.000 1.452 63 K HN 0.860 nan 8.250 nan 0.000 0.439 64 R N -0.120 120.382 120.500 0.003 0.000 2.670 64 R HA 0.848 5.188 4.340 0.001 0.000 0.289 64 R C 0.083 176.386 176.300 0.005 0.000 0.965 64 R CA -0.258 55.843 56.100 0.002 0.000 0.899 64 R CB 1.542 31.842 30.300 0.001 0.000 1.173 64 R HN 0.802 nan 8.270 nan 0.000 0.456 65 G N -0.378 108.424 108.800 0.002 0.000 2.949 65 G HA2 0.625 4.586 3.960 0.001 0.000 0.285 65 G HA3 0.625 4.586 3.960 0.001 0.000 0.285 65 G C -0.966 173.936 174.900 0.003 0.000 1.395 65 G CA -0.262 44.843 45.100 0.009 0.000 0.901 65 G HN 0.691 nan 8.290 nan 0.000 0.519 66 T N 1.785 116.351 114.554 0.021 0.000 2.786 66 T HA 0.424 4.775 4.350 0.001 0.000 0.283 66 T C -0.329 174.350 174.700 -0.035 0.000 0.992 66 T CA -0.664 61.429 62.100 -0.013 0.000 0.954 66 T CB 0.993 69.895 68.868 0.056 0.000 0.934 66 T HN 0.383 nan 8.240 nan 0.000 0.440 67 N N 2.117 120.738 118.700 -0.131 0.000 2.524 67 N HA 0.420 5.160 4.740 0.001 0.000 0.283 67 N C -1.159 174.182 175.510 -0.281 0.000 1.142 67 N CA -0.153 52.831 53.050 -0.111 0.000 0.984 67 N CB 0.899 39.336 38.487 -0.084 0.000 1.155 67 N HN 0.535 nan 8.380 nan 0.000 0.467 68 Y N 0.056 120.326 120.300 -0.050 0.000 2.492 68 Y HA 0.499 5.050 4.550 0.001 0.000 0.346 68 Y C 0.406 176.326 175.900 0.034 0.000 0.997 68 Y CA -0.988 57.123 58.100 0.018 0.000 1.025 68 Y CB 1.500 39.992 38.460 0.052 0.000 1.263 68 Y HN 0.377 nan 8.280 nan 0.000 0.454 69 I N -1.046 119.647 120.570 0.204 0.000 3.206 69 I HA 0.695 4.866 4.170 0.001 0.000 0.313 69 I C -0.064 176.187 176.117 0.222 0.000 1.103 69 I CA -1.295 60.101 61.300 0.159 0.000 0.985 69 I CB 2.034 40.086 38.000 0.085 0.000 1.240 69 I HN 0.682 nan 8.210 nan 0.000 0.464 70 N N 0.777 119.608 118.700 0.218 0.000 2.758 70 N HA -0.132 4.609 4.740 0.001 0.000 0.248 70 N C -1.391 174.339 175.510 0.366 0.000 1.076 70 N CA 0.681 53.908 53.050 0.296 0.000 0.696 70 N CB -0.967 37.644 38.487 0.207 0.000 0.979 70 N HN 0.539 nan 8.380 nan 0.000 0.550 71 V N 1.470 121.570 119.914 0.311 0.000 2.439 71 V HA 0.186 4.307 4.120 0.001 0.000 0.282 71 V C 0.757 176.945 176.094 0.156 0.000 1.039 71 V CA -0.612 61.860 62.300 0.286 0.000 0.913 71 V CB 1.292 33.290 31.823 0.292 0.000 0.983 71 V HN 0.369 nan 8.190 nan 0.000 0.460 72 H N 5.740 124.780 119.070 -0.050 0.000 2.800 72 H HA 0.482 5.038 4.556 0.001 0.000 0.291 72 H C -0.997 174.264 175.328 -0.111 0.000 1.076 72 H CA -0.636 55.203 56.048 -0.348 0.000 1.452 72 H CB 0.585 30.189 29.762 -0.263 0.000 1.461 72 H HN 0.476 nan 8.280 nan 0.000 0.488 73 L N 5.502 126.661 121.223 -0.107 0.000 2.349 73 L HA 0.327 4.667 4.340 0.001 0.000 0.278 73 L C -0.458 176.404 176.870 -0.013 0.000 0.996 73 L CA -0.393 54.456 54.840 0.015 0.000 0.825 73 L CB 1.964 44.099 42.059 0.126 0.000 1.243 73 L HN 0.661 nan 8.230 nan 0.000 0.412 74 E N 4.099 124.261 120.200 -0.062 0.000 2.218 74 E HA 0.447 4.797 4.350 0.001 0.000 0.263 74 E C -1.079 175.440 176.600 -0.134 0.000 0.879 74 E CA -0.697 55.628 56.400 -0.125 0.000 0.762 74 E CB 1.867 31.382 29.700 -0.309 0.000 1.166 74 E HN 0.518 nan 8.360 nan 0.000 0.415 75 I N 4.550 125.008 120.570 -0.186 0.000 2.452 75 I HA 0.196 4.366 4.170 0.001 0.000 0.287 75 I C 0.215 176.199 176.117 -0.222 0.000 1.079 75 I CA -0.183 60.967 61.300 -0.250 0.000 1.387 75 I CB 0.368 38.134 38.000 -0.390 0.000 1.404 75 I HN 0.287 nan 8.210 nan 0.000 0.522 76 R N 4.941 125.317 120.500 -0.205 0.000 2.629 76 R HA 0.307 4.647 4.340 0.001 0.000 0.277 76 R C -1.164 175.104 176.300 -0.054 0.000 1.637 76 R CA -0.450 55.507 56.100 -0.240 0.000 1.663 76 R CB 0.377 30.306 30.300 -0.617 0.000 1.228 76 R HN 0.547 nan 8.270 nan 0.000 0.632 77 D N -0.086 120.311 120.400 -0.006 0.000 2.787 77 D HA 0.208 4.849 4.640 0.001 0.000 0.246 77 D C 0.898 177.243 176.300 0.075 0.000 1.150 77 D CA 0.049 54.096 54.000 0.079 0.000 0.864 77 D CB 1.778 42.676 40.800 0.164 0.000 1.481 77 D HN 0.321 nan 8.370 nan 0.000 0.509 78 E N 2.962 123.191 120.200 0.049 0.000 2.160 78 E HA -0.201 4.150 4.350 0.001 0.000 0.195 78 E C 1.171 177.753 176.600 -0.029 0.000 0.991 78 E CA 1.242 57.647 56.400 0.008 0.000 0.810 78 E CB -0.585 29.116 29.700 0.001 0.000 0.742 78 E HN 0.543 nan 8.360 nan 0.000 0.466 79 N N -1.009 117.663 118.700 -0.047 0.000 2.461 79 N HA 0.070 4.811 4.740 0.001 0.000 0.188 79 N C -0.736 174.463 175.510 -0.519 0.000 1.134 79 N CA 0.333 53.218 53.050 -0.275 0.000 0.878 79 N CB 0.256 38.519 38.487 -0.373 0.000 0.972 79 N HN 0.464 nan 8.380 nan 0.000 0.456 80 Y N 0.764 121.032 120.300 -0.054 0.000 2.545 80 Y HA 0.216 4.766 4.550 0.000 0.000 0.348 80 Y C 0.027 175.881 175.900 -0.077 0.000 1.002 80 Y CA -1.391 56.666 58.100 -0.072 0.000 1.039 80 Y CB 1.225 39.621 38.460 -0.107 0.000 1.271 80 Y HN -0.171 nan 8.280 nan 0.000 0.467 81 K N 0.047 120.504 120.400 0.095 0.000 2.298 81 K HA 0.340 4.661 4.320 0.001 0.000 0.280 81 K C -0.271 176.330 176.600 0.003 0.000 1.032 81 K CA -0.529 55.776 56.287 0.031 0.000 0.958 81 K CB 0.692 33.209 32.500 0.029 0.000 0.978 81 K HN 0.689 nan 8.250 nan 0.000 0.472 82 T N 1.333 115.874 114.554 -0.022 0.000 2.916 82 T HA 0.107 4.458 4.350 0.001 0.000 0.303 82 T C -0.258 174.432 174.700 -0.017 0.000 1.025 82 T CA -0.436 61.632 62.100 -0.054 0.000 1.142 82 T CB 0.573 69.401 68.868 -0.067 0.000 0.947 82 T HN 0.711 nan 8.240 nan 0.000 0.544 83 Q N 0.773 120.566 119.800 -0.011 0.000 2.418 83 Q HA 0.560 4.901 4.340 0.001 0.000 0.282 83 Q C -1.482 174.603 176.000 0.143 0.000 1.044 83 Q CA -1.046 54.818 55.803 0.101 0.000 0.813 83 Q CB 2.584 31.454 28.738 0.220 0.000 1.428 83 Q HN 0.929 nan 8.270 nan 0.000 0.402 84 C N 3.365 122.759 119.300 0.157 0.000 2.441 84 C HA 0.916 5.377 4.460 0.001 0.000 0.318 84 C C -0.968 174.102 174.990 0.133 0.000 1.222 84 C CA -0.297 58.798 59.018 0.128 0.000 1.474 84 C CB -0.453 27.370 27.740 0.139 0.000 2.125 84 C HN 0.809 nan 8.230 nan 0.000 0.479 85 I N 1.218 121.816 120.570 0.046 0.000 3.095 85 I HA 0.719 4.889 4.170 0.001 0.000 0.310 85 I C -1.766 174.284 176.117 -0.113 0.000 1.196 85 I CA -0.919 60.376 61.300 -0.008 0.000 0.985 85 I CB 2.082 39.931 38.000 -0.253 0.000 1.250 85 I HN 0.449 nan 8.210 nan 0.000 0.446 86 F N 2.093 122.062 119.950 0.032 0.000 2.402 86 F HA 0.798 5.325 4.527 0.000 0.000 0.355 86 F C 0.740 176.537 175.800 -0.005 0.000 1.123 86 F CA -0.138 57.897 58.000 0.059 0.000 1.021 86 F CB 1.689 40.711 39.000 0.036 0.000 1.160 86 F HN 0.741 nan 8.300 nan 0.000 0.451 87 G N 2.551 111.393 108.800 0.070 0.000 3.217 87 G HA2 0.476 4.436 3.960 0.001 0.000 0.213 87 G HA3 0.476 4.436 3.960 0.001 0.000 0.213 87 G C -1.208 173.724 174.900 0.053 0.000 1.294 87 G CA -0.976 44.127 45.100 0.005 0.000 0.987 87 G HN 0.528 nan 8.290 nan 0.000 0.584 88 N N -1.334 117.372 118.700 0.010 0.000 2.335 88 N HA 0.625 5.365 4.740 0.001 0.000 0.304 88 N C -1.166 174.345 175.510 0.001 0.000 1.135 88 N CA -0.670 52.397 53.050 0.028 0.000 0.817 88 N CB 2.902 41.392 38.487 0.005 0.000 1.294 88 N HN 0.550 nan 8.380 nan 0.000 0.497 89 V N -2.068 117.842 119.914 -0.006 0.000 3.012 89 V HA 0.632 4.752 4.120 0.001 0.000 0.307 89 V C -1.022 175.033 176.094 -0.066 0.000 1.166 89 V CA -0.846 61.414 62.300 -0.066 0.000 0.974 89 V CB 1.222 32.937 31.823 -0.181 0.000 1.040 89 V HN 0.879 nan 8.190 nan 0.000 0.428 90 C N 3.909 123.176 119.300 -0.056 0.000 2.369 90 C HA 0.852 5.313 4.460 0.001 0.000 0.322 90 C C -0.235 174.727 174.990 -0.048 0.000 1.258 90 C CA -0.098 58.902 59.018 -0.029 0.000 1.487 90 C CB 0.432 28.164 27.740 -0.013 0.000 2.165 90 C HN 0.972 nan 8.230 nan 0.000 0.483 91 V N 7.571 127.469 119.914 -0.026 0.000 2.427 91 V HA 0.371 4.492 4.120 0.001 0.000 0.286 91 V C 0.073 176.177 176.094 0.017 0.000 1.034 91 V CA -0.356 61.926 62.300 -0.029 0.000 0.893 91 V CB 1.562 33.373 31.823 -0.020 0.000 0.982 91 V HN 0.767 nan 8.190 nan 0.000 0.452 92 L N 4.670 125.899 121.223 0.010 0.000 2.261 92 L HA 0.351 4.692 4.340 0.001 0.000 0.289 92 L C 1.324 178.207 176.870 0.023 0.000 1.059 92 L CA -0.378 54.471 54.840 0.016 0.000 0.816 92 L CB 1.077 43.142 42.059 0.009 0.000 1.191 92 L HN 0.674 nan 8.230 nan 0.000 0.431 93 E N 1.691 121.909 120.200 0.029 0.000 2.338 93 E HA -0.161 4.190 4.350 0.001 0.000 0.197 93 E C 0.916 177.528 176.600 0.021 0.000 1.007 93 E CA 0.766 57.186 56.400 0.033 0.000 0.849 93 E CB 0.109 29.831 29.700 0.037 0.000 0.774 93 E HN 0.719 nan 8.360 nan 0.000 0.506 94 D N -0.272 120.137 120.400 0.014 0.000 2.339 94 D HA -0.063 4.577 4.640 0.001 0.000 0.217 94 D C 0.013 176.315 176.300 0.005 0.000 1.050 94 D CA -0.175 53.830 54.000 0.009 0.000 0.856 94 D CB -0.284 40.520 40.800 0.007 0.000 0.922 94 D HN -0.186 nan 8.370 nan 0.000 0.518 95 N N 0.222 118.924 118.700 0.005 0.000 2.721 95 N HA -0.201 4.540 4.740 0.001 0.000 0.249 95 N C 0.642 176.150 175.510 -0.004 0.000 1.072 95 N CA 1.073 54.122 53.050 -0.002 0.000 0.710 95 N CB -1.801 36.683 38.487 -0.005 0.000 0.993 95 N HN 0.525 nan 8.380 nan 0.000 0.547 96 S N -1.925 113.775 115.700 -0.001 0.000 2.524 96 S HA 0.112 4.583 4.470 0.001 0.000 0.216 96 S C 0.736 175.335 174.600 -0.002 0.000 0.987 96 S CA -0.351 57.849 58.200 -0.001 0.000 0.909 96 S CB 0.446 63.647 63.200 0.001 0.000 0.781 96 S HN 0.274 nan 8.310 nan 0.000 0.521 97 L N 2.803 124.025 121.223 -0.002 0.000 2.455 97 L HA 0.222 4.562 4.340 0.001 0.000 0.272 97 L C 1.103 177.968 176.870 -0.008 0.000 1.174 97 L CA -0.196 54.643 54.840 -0.002 0.000 0.869 97 L CB -0.110 41.949 42.059 -0.000 0.000 1.130 97 L HN 0.113 nan 8.230 nan 0.000 0.474 98 I N 2.241 122.809 120.570 -0.004 0.000 2.252 98 I HA -0.100 4.071 4.170 0.001 0.000 0.245 98 I C 0.770 176.878 176.117 -0.015 0.000 1.102 98 I CA 1.025 62.321 61.300 -0.007 0.000 1.385 98 I CB -0.715 37.284 38.000 -0.001 0.000 1.064 98 I HN 0.802 nan 8.210 nan 0.000 0.414 99 Q N -0.230 119.563 119.800 -0.012 0.000 2.386 99 Q HA 0.393 4.734 4.340 0.001 0.000 0.274 99 Q C -2.768 173.221 176.000 -0.019 0.000 1.011 99 Q CA -1.408 54.379 55.803 -0.026 0.000 0.867 99 Q CB 2.790 31.523 28.738 -0.010 0.000 1.409 99 Q HN -0.173 nan 8.270 nan 0.000 0.395 100 P HA 0.101 nan 4.420 nan 0.000 0.265 100 P C -1.176 176.229 177.300 0.176 0.000 1.193 100 P CA 0.366 63.425 63.100 -0.068 0.000 0.765 100 P CB 0.394 31.772 31.700 -0.537 0.000 0.823 101 L N 3.272 124.684 121.223 0.315 0.000 2.356 101 L HA 0.459 4.800 4.340 0.001 0.000 0.277 101 L C -0.322 176.712 176.870 0.273 0.000 0.996 101 L CA -1.032 53.972 54.840 0.272 0.000 0.822 101 L CB 1.652 43.787 42.059 0.127 0.000 1.256 101 L HN 0.210 nan 8.230 nan 0.000 0.413 102 L N 2.723 124.024 121.223 0.131 0.000 2.257 102 L HA 0.688 5.028 4.340 0.001 0.000 0.290 102 L C 0.433 177.272 176.870 -0.051 0.000 1.044 102 L CA 0.316 55.059 54.840 -0.161 0.000 0.810 102 L CB 1.140 43.019 42.059 -0.300 0.000 1.193 102 L HN 0.612 nan 8.230 nan 0.000 0.425 103 G N 3.816 112.585 108.800 -0.053 0.000 2.568 103 G HA2 0.306 4.267 3.960 0.001 0.000 0.293 103 G HA3 0.306 4.267 3.960 0.001 0.000 0.293 103 G C 0.567 175.449 174.900 -0.029 0.000 1.347 103 G CA -0.573 44.513 45.100 -0.023 0.000 1.039 103 G HN 0.659 nan 8.290 nan 0.000 0.523 104 R N -0.199 120.290 120.500 -0.018 0.000 2.096 104 R HA -0.106 4.235 4.340 0.001 0.000 0.235 104 R C 2.293 178.573 176.300 -0.033 0.000 1.127 104 R CA 1.686 57.776 56.100 -0.017 0.000 0.968 104 R CB -0.258 30.036 30.300 -0.010 0.000 0.861 104 R HN 0.724 nan 8.270 nan 0.000 0.440 105 D N 0.706 121.082 120.400 -0.041 0.000 2.133 105 D HA -0.230 4.411 4.640 0.001 0.000 0.192 105 D C 1.173 177.418 176.300 -0.092 0.000 1.001 105 D CA 1.581 55.548 54.000 -0.056 0.000 0.844 105 D CB -0.628 40.142 40.800 -0.049 0.000 0.944 105 D HN 0.164 nan 8.370 nan 0.000 0.447 106 N N -0.576 118.055 118.700 -0.114 0.000 2.409 106 N HA 0.110 4.851 4.740 0.001 0.000 0.174 106 N C 2.000 177.418 175.510 -0.153 0.000 1.037 106 N CA 0.264 53.191 53.050 -0.204 0.000 0.898 106 N CB -0.108 38.246 38.487 -0.222 0.000 1.010 106 N HN 0.280 nan 8.380 nan 0.000 0.445 107 M N 1.181 120.771 119.600 -0.017 0.000 2.159 107 M HA -0.090 4.391 4.480 0.001 0.000 0.263 107 M C 2.190 178.513 176.300 0.039 0.000 1.063 107 M CA 1.258 56.600 55.300 0.071 0.000 1.110 107 M CB -0.446 32.178 32.600 0.039 0.000 1.374 107 M HN 0.154 nan 8.290 nan 0.000 0.411 108 I N -1.273 119.287 120.570 -0.017 0.000 2.226 108 I HA -0.274 3.897 4.170 0.001 0.000 0.245 108 I C 1.928 178.022 176.117 -0.037 0.000 1.100 108 I CA 1.645 62.934 61.300 -0.017 0.000 1.374 108 I CB -0.678 37.306 38.000 -0.026 0.000 1.057 108 I HN 0.182 nan 8.210 nan 0.000 0.413 109 K N 0.373 120.699 120.400 -0.122 0.000 2.211 109 K HA -0.051 4.270 4.320 0.001 0.000 0.203 109 K C 1.653 178.155 176.600 -0.164 0.000 1.050 109 K CA 1.337 57.511 56.287 -0.189 0.000 0.945 109 K CB -0.200 32.103 32.500 -0.327 0.000 0.732 109 K HN 0.286 nan 8.250 nan 0.000 0.451 110 F N 0.980 120.913 119.950 -0.029 0.000 2.797 110 F HA 0.080 4.608 4.527 0.001 0.000 0.302 110 F C 0.604 176.396 175.800 -0.014 0.000 1.130 110 F CA -0.165 57.816 58.000 -0.032 0.000 1.387 110 F CB -0.652 38.307 39.000 -0.067 0.000 1.107 110 F HN 0.163 nan 8.300 nan 0.000 0.577 111 N N 1.243 120.026 118.700 0.138 0.000 2.738 111 N HA -0.231 4.510 4.740 0.001 0.000 0.249 111 N C -0.403 175.163 175.510 0.093 0.000 1.047 111 N CA -0.116 52.988 53.050 0.090 0.000 0.707 111 N CB -1.011 37.521 38.487 0.076 0.000 0.937 111 N HN 0.185 nan 8.380 nan 0.000 0.545 112 I N 1.166 121.795 120.570 0.098 0.000 2.428 112 I HA 0.279 4.449 4.170 0.001 0.000 0.289 112 I C 0.781 176.932 176.117 0.056 0.000 1.019 112 I CA -0.022 61.324 61.300 0.077 0.000 1.351 112 I CB 1.124 39.164 38.000 0.066 0.000 1.412 112 I HN 0.165 nan 8.210 nan 0.000 0.513 113 R N 4.961 125.492 120.500 0.051 0.000 2.867 113 R HA 0.684 5.025 4.340 0.001 0.000 0.268 113 R C -1.433 174.889 176.300 0.036 0.000 1.014 113 R CA -0.768 55.355 56.100 0.039 0.000 0.946 113 R CB 1.743 32.063 30.300 0.034 0.000 1.208 113 R HN 0.451 nan 8.270 nan 0.000 0.477 114 L N 1.193 122.433 121.223 0.028 0.000 2.309 114 L HA 0.646 4.987 4.340 0.001 0.000 0.282 114 L C -0.847 176.036 176.870 0.022 0.000 1.036 114 L CA -0.887 53.969 54.840 0.026 0.000 0.806 114 L CB 1.766 43.838 42.059 0.022 0.000 1.220 114 L HN 0.247 nan 8.230 nan 0.000 0.429 115 V N 4.246 124.172 119.914 0.022 0.000 2.789 115 V HA 0.537 4.657 4.120 0.001 0.000 0.311 115 V C -0.225 175.878 176.094 0.015 0.000 1.073 115 V CA -0.442 61.869 62.300 0.017 0.000 0.921 115 V CB 2.182 34.016 31.823 0.018 0.000 1.009 115 V HN 0.768 nan 8.190 nan 0.000 0.426 116 M N 0.000 119.607 119.600 0.012 0.000 2.572 116 M HA 0.000 4.481 4.480 0.001 0.000 0.227 116 M CA 0.000 55.306 55.300 0.010 0.000 0.988 116 M CB 0.000 32.606 32.600 0.010 0.000 1.302 116 M HN 0.000 nan 8.290 nan 0.000 0.411