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 1c0w_1_C DATA FIRST_RESID 2 DATA SEQUENCE KDLVDTTEMY LRTIYELEEE GVTPLRARIA ERLEQSGPTV SQTVARMERD DATA SEQUENCE GLVVVASDRS LQMTPTGRTL ATAVMRKHRL AERLLTDIIG LDINKVHDEA DATA SEQUENCE CRWEHVMSDE VERRLVKVLK DVSRSPFGNP IPGLDELGVX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXIVQINEI FQVETDQFTQ LLDADIRXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXV ELLDDLAHTI R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.613 176.600 0.022 0.000 0.988 2 K CA 0.000 56.302 56.287 0.025 0.000 0.838 2 K CB 0.000 32.513 32.500 0.021 0.000 1.064 3 D N 1.764 122.177 120.400 0.021 0.000 2.369 3 D HA 0.067 4.707 4.640 0.000 0.000 0.185 3 D C 0.570 176.871 176.300 0.000 0.000 1.253 3 D CA -0.407 53.599 54.000 0.010 0.000 1.107 3 D CB 0.119 40.927 40.800 0.014 0.000 1.588 3 D HN 0.268 nan 8.370 nan 0.000 0.561 4 L N 1.906 123.117 121.223 -0.020 0.000 2.551 4 L HA -0.068 4.272 4.340 0.000 0.000 0.230 4 L C 1.994 178.739 176.870 -0.209 0.000 1.163 4 L CA 0.330 55.129 54.840 -0.069 0.000 0.826 4 L CB -0.487 41.541 42.059 -0.052 0.000 0.943 4 L HN 0.438 nan 8.230 nan 0.000 0.452 5 V N -2.277 117.560 119.914 -0.128 0.000 0.550 5 V HA -0.422 3.698 4.120 0.000 0.000 0.092 5 V C 0.481 176.451 176.094 -0.207 0.000 2.065 5 V CA 2.338 64.559 62.300 -0.132 0.000 3.496 5 V CB -0.633 31.154 31.823 -0.060 0.000 0.788 5 V HN 0.738 nan 8.190 nan 0.000 0.820 6 D N -0.946 119.205 120.400 -0.416 0.000 2.473 6 D HA 0.406 5.046 4.640 0.000 0.000 0.253 6 D C 0.805 176.950 176.300 -0.259 0.000 1.233 6 D CA 0.539 54.367 54.000 -0.286 0.000 0.908 6 D CB 2.015 42.679 40.800 -0.227 0.000 1.170 6 D HN 0.328 nan 8.370 nan 0.000 0.558 7 T N 1.965 116.420 114.554 -0.166 0.000 2.622 7 T HA -0.137 4.213 4.350 0.000 0.000 0.266 7 T C 1.774 176.380 174.700 -0.156 0.000 1.047 7 T CA 1.789 63.804 62.100 -0.142 0.000 1.159 7 T CB -0.118 68.632 68.868 -0.197 0.000 0.863 7 T HN 0.448 nan 8.240 nan 0.000 0.422 8 T N 2.042 116.484 114.554 -0.186 0.000 2.699 8 T HA -0.146 4.204 4.350 0.000 0.000 0.268 8 T C 1.938 176.639 174.700 0.002 0.000 1.036 8 T CA 1.425 63.443 62.100 -0.138 0.000 1.147 8 T CB -0.334 68.475 68.868 -0.099 0.000 0.862 8 T HN 0.529 nan 8.240 nan 0.000 0.446 9 E N 0.334 120.539 120.200 0.009 0.000 2.031 9 E HA -0.075 4.275 4.350 0.000 0.000 0.193 9 E C 2.286 178.973 176.600 0.145 0.000 0.994 9 E CA 0.941 57.395 56.400 0.090 0.000 0.800 9 E CB -0.134 29.664 29.700 0.164 0.000 0.752 9 E HN 0.305 nan 8.360 nan 0.000 0.447 10 M N -0.254 119.424 119.600 0.130 0.000 2.279 10 M HA -0.148 4.332 4.480 0.000 0.000 0.264 10 M C 1.828 178.257 176.300 0.216 0.000 1.062 10 M CA 1.364 56.768 55.300 0.173 0.000 1.099 10 M CB -0.709 31.963 32.600 0.121 0.000 1.394 10 M HN 0.163 nan 8.290 nan 0.000 0.426 11 Y N 0.342 120.651 120.300 0.014 0.000 2.184 11 Y HA -0.088 4.462 4.550 0.000 0.000 0.290 11 Y C 2.336 178.257 175.900 0.035 0.000 1.129 11 Y CA 1.189 59.301 58.100 0.019 0.000 1.144 11 Y CB -0.760 37.706 38.460 0.010 0.000 0.995 11 Y HN 0.103 nan 8.280 nan 0.000 0.513 12 L N -0.497 120.854 121.223 0.213 0.000 2.093 12 L HA -0.203 4.137 4.340 0.000 0.000 0.208 12 L C 2.560 179.510 176.870 0.132 0.000 1.085 12 L CA 1.604 56.532 54.840 0.145 0.000 0.755 12 L CB -0.436 41.687 42.059 0.108 0.000 0.904 12 L HN 0.089 nan 8.230 nan 0.000 0.435 13 R N -0.345 120.218 120.500 0.105 0.000 2.096 13 R HA -0.150 4.190 4.340 0.000 0.000 0.235 13 R C 2.086 178.455 176.300 0.114 0.000 1.127 13 R CA 1.982 58.124 56.100 0.069 0.000 0.968 13 R CB -0.526 29.783 30.300 0.015 0.000 0.861 13 R HN 0.135 nan 8.270 nan 0.000 0.440 14 T N 1.159 115.762 114.554 0.081 0.000 2.708 14 T HA -0.070 4.280 4.350 0.000 0.000 0.266 14 T C 1.794 176.530 174.700 0.060 0.000 1.037 14 T CA 1.719 63.845 62.100 0.043 0.000 1.146 14 T CB -0.165 68.684 68.868 -0.032 0.000 0.865 14 T HN 0.194 nan 8.240 nan 0.000 0.435 15 I N -0.076 120.537 120.570 0.072 0.000 2.163 15 I HA -0.235 3.935 4.170 0.000 0.000 0.243 15 I C 2.232 178.401 176.117 0.087 0.000 1.085 15 I CA 1.717 63.056 61.300 0.065 0.000 1.347 15 I CB -0.492 37.555 38.000 0.079 0.000 1.044 15 I HN 0.242 nan 8.210 nan 0.000 0.408 16 Y N 1.712 122.019 120.300 0.012 0.000 2.040 16 Y HA -0.381 4.169 4.550 0.000 0.000 0.275 16 Y C 2.632 178.535 175.900 0.005 0.000 1.171 16 Y CA 2.377 60.484 58.100 0.011 0.000 1.123 16 Y CB -0.370 38.096 38.460 0.010 0.000 0.963 16 Y HN 0.152 nan 8.280 nan 0.000 0.493 17 E N -0.021 120.302 120.200 0.205 0.000 2.049 17 E HA -0.274 4.076 4.350 0.000 0.000 0.198 17 E C 2.219 178.821 176.600 0.003 0.000 1.007 17 E CA 1.986 58.447 56.400 0.102 0.000 0.809 17 E CB -0.441 29.312 29.700 0.089 0.000 0.749 17 E HN 0.577 nan 8.360 nan 0.000 0.450 18 L N 0.636 121.865 121.223 0.011 0.000 2.013 18 L HA -0.258 4.082 4.340 0.000 0.000 0.212 18 L C 2.509 179.366 176.870 -0.023 0.000 1.073 18 L CA 1.598 56.443 54.840 0.009 0.000 0.753 18 L CB -0.487 41.578 42.059 0.010 0.000 0.890 18 L HN 0.235 nan 8.230 nan 0.000 0.432 19 E N -0.262 119.893 120.200 -0.075 0.000 2.085 19 E HA -0.258 4.092 4.350 0.000 0.000 0.194 19 E C 2.114 178.630 176.600 -0.139 0.000 0.994 19 E CA 1.286 57.615 56.400 -0.118 0.000 0.801 19 E CB -0.088 29.495 29.700 -0.194 0.000 0.743 19 E HN 0.512 nan 8.360 nan 0.000 0.453 20 E N 0.751 120.834 120.200 -0.194 0.000 2.023 20 E HA -0.209 4.141 4.350 0.000 0.000 0.196 20 E C 1.820 178.379 176.600 -0.067 0.000 1.003 20 E CA 1.287 57.596 56.400 -0.150 0.000 0.809 20 E CB -0.058 29.574 29.700 -0.113 0.000 0.755 20 E HN 0.351 nan 8.360 nan 0.000 0.449 21 E N -0.528 119.645 120.200 -0.045 0.000 2.515 21 E HA -0.044 4.306 4.350 0.000 0.000 0.201 21 E C 1.123 177.769 176.600 0.077 0.000 1.071 21 E CA 0.459 56.843 56.400 -0.027 0.000 0.880 21 E CB 0.003 29.659 29.700 -0.073 0.000 0.828 21 E HN 0.418 nan 8.360 nan 0.000 0.540 22 G N 1.086 109.906 108.800 0.033 0.000 2.148 22 G HA2 -0.299 3.661 3.960 0.000 0.000 0.254 22 G HA3 -0.299 3.661 3.960 0.000 0.000 0.254 22 G C 0.384 175.316 174.900 0.054 0.000 0.981 22 G CA 0.362 45.486 45.100 0.040 0.000 0.670 22 G HN 0.198 nan 8.290 nan 0.000 0.528 23 V N 0.366 120.321 119.914 0.069 0.000 2.863 23 V HA 0.598 4.718 4.120 0.000 0.000 0.307 23 V C 1.064 177.167 176.094 0.015 0.000 1.061 23 V CA -0.045 62.284 62.300 0.048 0.000 1.024 23 V CB 1.622 33.494 31.823 0.082 0.000 1.049 23 V HN 0.252 nan 8.190 nan 0.000 0.471 24 T N 5.324 119.880 114.554 0.003 0.000 2.761 24 T HA 0.251 4.601 4.350 0.000 0.000 0.296 24 T C -2.365 172.333 174.700 -0.003 0.000 0.934 24 T CA -0.676 61.422 62.100 -0.002 0.000 1.091 24 T CB 0.826 69.690 68.868 -0.006 0.000 0.896 24 T HN 0.567 nan 8.240 nan 0.000 0.515 25 P HA 0.217 nan 4.420 nan 0.000 0.264 25 P C -0.861 176.437 177.300 -0.004 0.000 1.229 25 P CA 0.022 63.120 63.100 -0.003 0.000 0.780 25 P CB 0.370 32.073 31.700 0.004 0.000 0.808 26 L N 3.795 125.010 121.223 -0.013 0.000 2.370 26 L HA 0.376 4.716 4.340 0.000 0.000 0.266 26 L C 1.859 178.714 176.870 -0.025 0.000 1.002 26 L CA -1.055 53.777 54.840 -0.013 0.000 0.818 26 L CB 2.411 44.462 42.059 -0.013 0.000 1.325 26 L HN 0.141 nan 8.230 nan 0.000 0.418 27 R N 1.534 122.026 120.500 -0.014 0.000 2.133 27 R HA -0.207 4.133 4.340 0.000 0.000 0.247 27 R C 2.045 178.320 176.300 -0.043 0.000 1.151 27 R CA 2.085 58.172 56.100 -0.022 0.000 0.971 27 R CB -0.345 29.959 30.300 0.007 0.000 0.866 27 R HN 0.846 nan 8.270 nan 0.000 0.447 28 A N 0.615 123.418 122.820 -0.029 0.000 1.908 28 A HA -0.200 4.120 4.320 0.000 0.000 0.218 28 A C 1.916 179.473 177.584 -0.044 0.000 1.181 28 A CA 1.437 53.455 52.037 -0.031 0.000 0.627 28 A CB -0.355 18.633 19.000 -0.021 0.000 0.818 28 A HN 0.101 nan 8.150 nan 0.000 0.445 29 R N -0.098 120.374 120.500 -0.046 0.000 2.096 29 R HA -0.112 4.228 4.340 0.000 0.000 0.229 29 R C 2.065 178.314 176.300 -0.085 0.000 1.134 29 R CA 1.728 57.799 56.100 -0.049 0.000 0.917 29 R CB -1.386 28.891 30.300 -0.038 0.000 0.832 29 R HN 0.653 nan 8.270 nan 0.000 0.430 30 I N 1.029 121.518 120.570 -0.135 0.000 2.181 30 I HA -0.363 3.807 4.170 0.000 0.000 0.247 30 I C 2.514 178.502 176.117 -0.214 0.000 1.081 30 I CA 1.662 62.811 61.300 -0.251 0.000 1.340 30 I CB -0.587 37.143 38.000 -0.449 0.000 1.036 30 I HN 0.179 nan 8.210 nan 0.000 0.417 31 A N 1.478 124.214 122.820 -0.141 0.000 1.841 31 A HA -0.280 4.040 4.320 0.000 0.000 0.216 31 A C 2.276 179.824 177.584 -0.060 0.000 1.199 31 A CA 2.298 54.286 52.037 -0.083 0.000 0.621 31 A CB -0.930 18.043 19.000 -0.045 0.000 0.835 31 A HN 0.652 nan 8.150 nan 0.000 0.445 32 E N -0.512 119.658 120.200 -0.049 0.000 2.051 32 E HA -0.241 4.109 4.350 0.000 0.000 0.192 32 E C 2.181 178.760 176.600 -0.036 0.000 0.991 32 E CA 1.250 57.629 56.400 -0.034 0.000 0.799 32 E CB -0.355 29.328 29.700 -0.027 0.000 0.748 32 E HN 0.516 nan 8.360 nan 0.000 0.449 33 R N 0.600 121.072 120.500 -0.047 0.000 2.083 33 R HA -0.016 4.324 4.340 0.000 0.000 0.237 33 R C 2.166 178.443 176.300 -0.039 0.000 1.137 33 R CA 1.510 57.586 56.100 -0.041 0.000 0.951 33 R CB -0.190 30.080 30.300 -0.049 0.000 0.851 33 R HN 0.241 nan 8.270 nan 0.000 0.434 34 L N 0.563 121.748 121.223 -0.062 0.000 2.629 34 L HA 0.157 4.497 4.340 0.000 0.000 0.230 34 L C -0.378 176.485 176.870 -0.011 0.000 1.151 34 L CA -0.085 54.734 54.840 -0.036 0.000 0.924 34 L CB -0.212 41.811 42.059 -0.061 0.000 1.137 34 L HN 0.230 nan 8.230 nan 0.000 0.457 35 E N 1.365 121.555 120.200 -0.016 0.000 2.183 35 E HA -0.234 4.116 4.350 0.000 0.000 0.196 35 E C -0.088 176.516 176.600 0.007 0.000 1.364 35 E CA 0.456 56.853 56.400 -0.004 0.000 0.700 35 E CB -0.900 28.802 29.700 0.002 0.000 1.106 35 E HN 0.561 nan 8.360 nan 0.000 0.347 36 Q N 0.041 119.844 119.800 0.006 0.000 2.394 36 Q HA 0.407 4.747 4.340 0.000 0.000 0.273 36 Q C -0.147 175.865 176.000 0.020 0.000 1.089 36 Q CA -0.579 55.240 55.803 0.027 0.000 0.812 36 Q CB 2.074 30.849 28.738 0.062 0.000 1.353 36 Q HN 0.272 nan 8.270 nan 0.000 0.438 37 S N 0.278 115.994 115.700 0.027 0.000 2.573 37 S HA 0.102 4.572 4.470 0.000 0.000 0.277 37 S C 1.175 175.790 174.600 0.025 0.000 1.346 37 S CA 0.296 58.509 58.200 0.021 0.000 1.034 37 S CB 0.918 64.131 63.200 0.020 0.000 0.879 37 S HN 0.800 nan 8.310 nan 0.000 0.528 38 G N 3.111 111.921 108.800 0.016 0.000 2.545 38 G HA2 -0.128 3.832 3.960 0.000 0.000 0.217 38 G HA3 -0.128 3.832 3.960 0.000 0.000 0.217 38 G C -0.953 173.964 174.900 0.028 0.000 1.218 38 G CA 1.017 46.127 45.100 0.017 0.000 0.787 38 G HN 0.686 nan 8.290 nan 0.000 0.571 39 P HA -0.122 nan 4.420 nan 0.000 0.216 39 P C 2.131 179.455 177.300 0.039 0.000 1.157 39 P CA 2.225 65.341 63.100 0.027 0.000 0.880 39 P CB -0.424 31.288 31.700 0.019 0.000 0.791 40 T N -0.008 114.573 114.554 0.045 0.000 2.570 40 T HA -0.209 4.141 4.350 0.000 0.000 0.266 40 T C 1.801 176.566 174.700 0.109 0.000 1.071 40 T CA 2.096 64.233 62.100 0.062 0.000 1.172 40 T CB -1.410 67.499 68.868 0.067 0.000 0.864 40 T HN 0.063 nan 8.240 nan 0.000 0.421 41 V N 0.908 120.909 119.914 0.146 0.000 2.407 41 V HA -0.160 3.960 4.120 0.000 0.000 0.248 41 V C 2.345 178.559 176.094 0.200 0.000 1.055 41 V CA 2.460 64.914 62.300 0.257 0.000 1.049 41 V CB -0.930 30.960 31.823 0.113 0.000 0.662 41 V HN 0.449 nan 8.190 nan 0.000 0.455 42 S N -0.256 115.506 115.700 0.104 0.000 2.383 42 S HA -0.254 4.216 4.470 0.000 0.000 0.229 42 S C 1.876 176.515 174.600 0.066 0.000 1.030 42 S CA 2.035 60.281 58.200 0.075 0.000 1.002 42 S CB -0.380 62.847 63.200 0.045 0.000 0.829 42 S HN 0.882 nan 8.310 nan 0.000 0.467 43 Q N 0.690 120.522 119.800 0.054 0.000 2.020 43 Q HA -0.115 4.225 4.340 0.000 0.000 0.198 43 Q C 1.893 177.896 176.000 0.005 0.000 0.974 43 Q CA 1.718 57.535 55.803 0.024 0.000 0.829 43 Q CB -0.547 28.200 28.738 0.014 0.000 0.894 43 Q HN 0.425 nan 8.270 nan 0.000 0.433 44 T N 1.048 115.598 114.554 -0.007 0.000 2.759 44 T HA -0.125 4.225 4.350 0.000 0.000 0.269 44 T C 1.932 176.575 174.700 -0.094 0.000 1.042 44 T CA 1.482 63.508 62.100 -0.122 0.000 1.140 44 T CB -0.253 68.428 68.868 -0.311 0.000 0.864 44 T HN 0.128 nan 8.240 nan 0.000 0.455 45 V N 1.545 121.490 119.914 0.052 0.000 2.343 45 V HA -0.165 3.955 4.120 0.000 0.000 0.247 45 V C 2.866 178.982 176.094 0.036 0.000 1.051 45 V CA 1.599 63.956 62.300 0.094 0.000 1.036 45 V CB -1.235 30.682 31.823 0.157 0.000 0.654 45 V HN 0.537 nan 8.190 nan 0.000 0.451 46 A N 0.100 122.936 122.820 0.026 0.000 1.892 46 A HA -0.326 3.994 4.320 0.000 0.000 0.218 46 A C 2.355 179.937 177.584 -0.003 0.000 1.188 46 A CA 2.430 54.475 52.037 0.013 0.000 0.631 46 A CB -0.653 18.353 19.000 0.010 0.000 0.822 46 A HN 0.492 nan 8.150 nan 0.000 0.447 47 R N -1.270 119.218 120.500 -0.021 0.000 2.113 47 R HA -0.200 4.140 4.340 0.000 0.000 0.244 47 R C 2.257 178.539 176.300 -0.031 0.000 1.142 47 R CA 2.269 58.349 56.100 -0.034 0.000 0.953 47 R CB -0.370 29.893 30.300 -0.062 0.000 0.860 47 R HN 0.568 nan 8.270 nan 0.000 0.438 48 M N -0.055 119.524 119.600 -0.034 0.000 2.065 48 M HA -0.226 4.254 4.480 0.000 0.000 0.259 48 M C 2.222 178.523 176.300 0.001 0.000 1.069 48 M CA 2.095 57.384 55.300 -0.019 0.000 1.110 48 M CB -0.204 32.396 32.600 -0.001 0.000 1.328 48 M HN 0.222 nan 8.290 nan 0.000 0.405 49 E N -0.153 120.053 120.200 0.010 0.000 2.118 49 E HA -0.264 4.087 4.350 0.000 0.000 0.195 49 E C 2.065 178.669 176.600 0.006 0.000 0.992 49 E CA 1.269 57.677 56.400 0.014 0.000 0.804 49 E CB -0.078 29.632 29.700 0.018 0.000 0.741 49 E HN 0.329 nan 8.360 nan 0.000 0.458 50 R N 0.364 120.864 120.500 0.000 0.000 2.152 50 R HA -0.128 4.212 4.340 0.000 0.000 0.232 50 R C 0.267 176.565 176.300 -0.004 0.000 1.117 50 R CA 1.624 57.723 56.100 -0.002 0.000 0.981 50 R CB 0.065 30.360 30.300 -0.007 0.000 0.870 50 R HN 0.137 nan 8.270 nan 0.000 0.451 51 D N -0.244 120.153 120.400 -0.005 0.000 2.460 51 D HA 0.124 4.764 4.640 0.000 0.000 0.229 51 D C 0.414 176.715 176.300 0.001 0.000 1.170 51 D CA 0.570 54.567 54.000 -0.005 0.000 0.827 51 D CB 0.427 41.220 40.800 -0.012 0.000 0.973 51 D HN 0.415 nan 8.370 nan 0.000 0.496 52 G N 1.311 110.114 108.800 0.005 0.000 2.422 52 G HA2 -0.309 3.651 3.960 0.000 0.000 0.301 52 G HA3 -0.309 3.651 3.960 0.000 0.000 0.301 52 G C 0.888 175.797 174.900 0.014 0.000 0.981 52 G CA 0.320 45.426 45.100 0.010 0.000 0.994 52 G HN 0.447 nan 8.290 nan 0.000 0.514 53 L N -1.849 119.384 121.223 0.016 0.000 2.408 53 L HA 0.508 4.848 4.340 0.000 0.000 0.215 53 L C 1.112 178.003 176.870 0.034 0.000 1.081 53 L CA 0.608 55.462 54.840 0.023 0.000 0.840 53 L CB 0.616 42.686 42.059 0.020 0.000 1.002 53 L HN 0.344 nan 8.230 nan 0.000 0.468 54 V N -0.544 119.390 119.914 0.034 0.000 3.264 54 V HA 0.494 4.614 4.120 0.000 0.000 0.294 54 V C -1.813 174.301 176.094 0.033 0.000 1.429 54 V CA -0.703 61.621 62.300 0.040 0.000 1.053 54 V CB 2.604 34.461 31.823 0.056 0.000 1.128 54 V HN -0.218 nan 8.190 nan 0.000 0.452 55 V N 2.174 122.107 119.914 0.031 0.000 2.686 55 V HA 0.784 4.904 4.120 0.000 0.000 0.306 55 V C -0.791 175.318 176.094 0.026 0.000 1.065 55 V CA -0.671 61.644 62.300 0.025 0.000 0.894 55 V CB 1.549 33.384 31.823 0.020 0.000 1.004 55 V HN 0.802 nan 8.190 nan 0.000 0.424 56 V N 5.234 125.162 119.914 0.024 0.000 2.405 56 V HA 0.606 4.726 4.120 0.000 0.000 0.264 56 V C 1.318 177.422 176.094 0.016 0.000 1.048 56 V CA 0.666 62.980 62.300 0.022 0.000 0.966 56 V CB 0.523 32.359 31.823 0.023 0.000 1.015 56 V HN 1.371 nan 8.190 nan 0.000 0.477 57 A N 4.695 127.524 122.820 0.015 0.000 2.433 57 A HA 0.245 4.565 4.320 0.000 0.000 0.250 57 A C 1.721 179.311 177.584 0.009 0.000 1.113 57 A CA 0.463 52.507 52.037 0.011 0.000 0.794 57 A CB 0.038 19.044 19.000 0.009 0.000 1.067 57 A HN 1.115 nan 8.150 nan 0.000 0.510 58 S N -0.448 115.256 115.700 0.007 0.000 2.419 58 S HA -0.169 4.301 4.470 0.000 0.000 0.233 58 S C 0.646 175.249 174.600 0.005 0.000 1.016 58 S CA 1.463 59.667 58.200 0.006 0.000 0.974 58 S CB -0.599 62.604 63.200 0.005 0.000 0.786 58 S HN 0.845 nan 8.310 nan 0.000 0.492 59 D N -0.075 120.328 120.400 0.005 0.000 2.395 59 D HA 0.314 4.954 4.640 0.000 0.000 0.226 59 D C 0.691 176.993 176.300 0.004 0.000 1.146 59 D CA -0.529 53.473 54.000 0.003 0.000 0.830 59 D CB -0.242 40.559 40.800 0.002 0.000 0.958 59 D HN 0.292 nan 8.370 nan 0.000 0.501 60 R N -0.988 119.515 120.500 0.006 0.000 3.922 60 R HA -0.190 4.150 4.340 0.000 0.000 0.447 60 R C -0.043 176.261 176.300 0.008 0.000 1.035 60 R CA 1.075 57.179 56.100 0.007 0.000 1.289 60 R CB -2.368 27.934 30.300 0.005 0.000 1.906 60 R HN 0.484 nan 8.270 nan 0.000 0.540 61 S N 0.643 116.347 115.700 0.007 0.000 2.592 61 S HA 0.506 4.976 4.470 0.000 0.000 0.271 61 S C 0.370 174.978 174.600 0.013 0.000 1.326 61 S CA -0.798 57.407 58.200 0.007 0.000 1.024 61 S CB 1.116 64.318 63.200 0.005 0.000 0.921 61 S HN 0.256 nan 8.310 nan 0.000 0.527 62 L N 2.278 123.511 121.223 0.016 0.000 2.255 62 L HA 0.399 4.739 4.340 0.000 0.000 0.289 62 L C 0.013 176.899 176.870 0.026 0.000 1.046 62 L CA -0.360 54.495 54.840 0.026 0.000 0.816 62 L CB 0.567 42.646 42.059 0.033 0.000 1.197 62 L HN 0.697 nan 8.230 nan 0.000 0.427 63 Q N 4.119 123.934 119.800 0.026 0.000 2.398 63 Q HA 0.437 4.777 4.340 0.000 0.000 0.251 63 Q C -0.497 175.524 176.000 0.034 0.000 0.999 63 Q CA -0.185 55.634 55.803 0.026 0.000 0.874 63 Q CB 1.627 30.377 28.738 0.020 0.000 1.215 63 Q HN 0.542 nan 8.270 nan 0.000 0.470 64 M N 1.897 121.523 119.600 0.043 0.000 2.252 64 M HA 0.057 4.537 4.480 0.000 0.000 0.348 64 M C 0.742 177.066 176.300 0.041 0.000 1.334 64 M CA 0.069 55.400 55.300 0.051 0.000 1.071 64 M CB 0.034 32.676 32.600 0.069 0.000 1.763 64 M HN 0.608 nan 8.290 nan 0.000 0.452 65 T N 0.421 114.997 114.554 0.037 0.000 2.748 65 T HA 0.188 4.538 4.350 0.000 0.000 0.304 65 T C -1.609 173.111 174.700 0.033 0.000 1.041 65 T CA -1.401 60.717 62.100 0.030 0.000 1.033 65 T CB 0.368 69.251 68.868 0.025 0.000 0.995 65 T HN 0.480 nan 8.240 nan 0.000 0.536 66 P HA -0.210 nan 4.420 nan 0.000 0.215 66 P C 1.823 179.142 177.300 0.031 0.000 1.157 66 P CA 2.252 65.370 63.100 0.030 0.000 0.874 66 P CB -0.561 31.152 31.700 0.023 0.000 0.790 67 T N -1.661 112.909 114.554 0.026 0.000 2.746 67 T HA -0.087 4.263 4.350 0.000 0.000 0.267 67 T C 2.132 176.849 174.700 0.028 0.000 1.039 67 T CA 2.075 64.188 62.100 0.023 0.000 1.142 67 T CB -1.410 67.468 68.868 0.017 0.000 0.866 67 T HN 0.139 nan 8.240 nan 0.000 0.444 68 G N 1.039 109.859 108.800 0.033 0.000 2.402 68 G HA2 -0.177 3.783 3.960 0.000 0.000 0.216 68 G HA3 -0.177 3.783 3.960 0.000 0.000 0.216 68 G C 1.739 176.672 174.900 0.055 0.000 1.162 68 G CA 0.957 46.082 45.100 0.042 0.000 0.777 68 G HN 0.642 nan 8.290 nan 0.000 0.539 69 R N 0.278 120.815 120.500 0.062 0.000 2.083 69 R HA -0.065 4.275 4.340 0.000 0.000 0.237 69 R C 2.495 178.839 176.300 0.074 0.000 1.137 69 R CA 2.326 58.478 56.100 0.087 0.000 0.951 69 R CB -1.115 29.233 30.300 0.080 0.000 0.851 69 R HN 0.227 nan 8.270 nan 0.000 0.434 70 T N 1.695 116.278 114.554 0.049 0.000 2.665 70 T HA -0.194 4.156 4.350 0.000 0.000 0.268 70 T C 1.623 176.330 174.700 0.012 0.000 1.035 70 T CA 1.621 63.739 62.100 0.031 0.000 1.151 70 T CB -0.413 68.468 68.868 0.023 0.000 0.862 70 T HN 0.254 nan 8.240 nan 0.000 0.438 71 L N 1.553 122.785 121.223 0.014 0.000 2.017 71 L HA 0.107 4.447 4.340 0.000 0.000 0.208 71 L C 2.648 179.508 176.870 -0.016 0.000 1.073 71 L CA 2.043 56.885 54.840 0.004 0.000 0.745 71 L CB -1.306 40.763 42.059 0.017 0.000 0.894 71 L HN 0.225 nan 8.230 nan 0.000 0.432 72 A N -1.130 121.692 122.820 0.003 0.000 1.903 72 A HA -0.287 4.033 4.320 0.000 0.000 0.219 72 A C 2.273 179.730 177.584 -0.211 0.000 1.191 72 A CA 2.775 54.795 52.037 -0.027 0.000 0.638 72 A CB -1.448 17.607 19.000 0.090 0.000 0.823 72 A HN 0.569 nan 8.150 nan 0.000 0.451 73 T N 0.279 114.721 114.554 -0.187 0.000 2.674 73 T HA -0.045 4.305 4.350 0.000 0.000 0.265 73 T C 2.256 176.823 174.700 -0.222 0.000 1.039 73 T CA 1.899 63.817 62.100 -0.303 0.000 1.150 73 T CB -0.654 68.174 68.868 -0.066 0.000 0.864 73 T HN 0.677 nan 8.240 nan 0.000 0.427 74 A N 1.024 123.779 122.820 -0.109 0.000 1.948 74 A HA -0.116 4.204 4.320 0.000 0.000 0.220 74 A C 2.586 180.118 177.584 -0.087 0.000 1.177 74 A CA 1.757 53.750 52.037 -0.073 0.000 0.636 74 A CB -1.104 17.874 19.000 -0.036 0.000 0.815 74 A HN 0.386 nan 8.150 nan 0.000 0.449 75 V N -1.045 118.806 119.914 -0.105 0.000 2.307 75 V HA -0.262 3.858 4.120 0.000 0.000 0.245 75 V C 2.500 178.516 176.094 -0.130 0.000 1.045 75 V CA 2.164 64.406 62.300 -0.096 0.000 1.024 75 V CB -0.718 31.068 31.823 -0.061 0.000 0.651 75 V HN 0.589 nan 8.190 nan 0.000 0.449 76 M N 0.266 119.721 119.600 -0.242 0.000 2.080 76 M HA -0.176 4.304 4.480 0.000 0.000 0.260 76 M C 2.235 178.475 176.300 -0.101 0.000 1.068 76 M CA 1.877 57.032 55.300 -0.242 0.000 1.109 76 M CB -0.827 31.428 32.600 -0.575 0.000 1.342 76 M HN 0.220 nan 8.290 nan 0.000 0.405 77 R N -0.390 120.038 120.500 -0.120 0.000 2.080 77 R HA -0.227 4.113 4.340 0.000 0.000 0.236 77 R C 2.189 178.467 176.300 -0.037 0.000 1.137 77 R CA 2.199 58.263 56.100 -0.059 0.000 0.943 77 R CB -0.249 30.018 30.300 -0.055 0.000 0.846 77 R HN 0.260 nan 8.270 nan 0.000 0.431 78 K N -0.894 119.482 120.400 -0.039 0.000 2.074 78 K HA -0.243 4.077 4.320 0.000 0.000 0.209 78 K C 2.073 178.653 176.600 -0.034 0.000 1.048 78 K CA 2.065 58.335 56.287 -0.029 0.000 0.926 78 K CB -0.383 32.097 32.500 -0.033 0.000 0.713 78 K HN 0.338 nan 8.250 nan 0.000 0.444 79 H N 0.640 119.628 119.070 -0.136 0.000 2.253 79 H HA -0.059 4.497 4.556 0.000 0.000 0.296 79 H C 1.806 177.041 175.328 -0.155 0.000 1.074 79 H CA 2.129 58.076 56.048 -0.168 0.000 1.263 79 H CB 0.152 29.806 29.762 -0.180 0.000 1.363 79 H HN 0.077 nan 8.280 nan 0.000 0.489 80 R N -0.392 120.044 120.500 -0.107 0.000 2.091 80 R HA -0.127 4.213 4.340 0.000 0.000 0.238 80 R C 2.335 178.545 176.300 -0.150 0.000 1.136 80 R CA 1.361 57.372 56.100 -0.149 0.000 0.959 80 R CB -0.626 29.657 30.300 -0.029 0.000 0.856 80 R HN 0.270 nan 8.270 nan 0.000 0.437 81 L N 1.018 122.183 121.223 -0.096 0.000 2.042 81 L HA -0.134 4.206 4.340 0.000 0.000 0.210 81 L C 2.586 179.403 176.870 -0.089 0.000 1.076 81 L CA 1.937 56.737 54.840 -0.067 0.000 0.749 81 L CB -0.998 41.041 42.059 -0.033 0.000 0.893 81 L HN 0.198 nan 8.230 nan 0.000 0.432 82 A N -1.132 121.613 122.820 -0.125 0.000 1.877 82 A HA -0.227 4.093 4.320 0.000 0.000 0.216 82 A C 2.215 179.642 177.584 -0.262 0.000 1.186 82 A CA 1.660 53.612 52.037 -0.142 0.000 0.620 82 A CB -0.532 18.380 19.000 -0.145 0.000 0.822 82 A HN 0.498 nan 8.150 nan 0.000 0.443 83 E N -0.701 119.285 120.200 -0.357 0.000 2.070 83 E HA -0.227 4.123 4.350 0.000 0.000 0.197 83 E C 2.383 178.870 176.600 -0.188 0.000 1.004 83 E CA 1.126 57.313 56.400 -0.355 0.000 0.805 83 E CB -0.160 29.267 29.700 -0.456 0.000 0.744 83 E HN 0.313 nan 8.360 nan 0.000 0.451 84 R N 0.561 120.983 120.500 -0.131 0.000 2.080 84 R HA -0.172 4.168 4.340 0.000 0.000 0.236 84 R C 2.582 178.853 176.300 -0.048 0.000 1.137 84 R CA 1.035 57.101 56.100 -0.057 0.000 0.943 84 R CB -1.199 29.079 30.300 -0.037 0.000 0.846 84 R HN 0.252 nan 8.270 nan 0.000 0.431 85 L N 0.741 121.931 121.223 -0.054 0.000 2.012 85 L HA -0.105 4.235 4.340 0.000 0.000 0.210 85 L C 2.172 179.013 176.870 -0.048 0.000 1.073 85 L CA 1.652 56.476 54.840 -0.026 0.000 0.748 85 L CB -0.851 41.215 42.059 0.011 0.000 0.891 85 L HN 0.100 nan 8.230 nan 0.000 0.431 86 L N -0.275 120.871 121.223 -0.128 0.000 2.043 86 L HA -0.230 4.110 4.340 0.000 0.000 0.212 86 L C 2.595 179.411 176.870 -0.089 0.000 1.075 86 L CA 2.167 56.901 54.840 -0.176 0.000 0.752 86 L CB -0.873 40.979 42.059 -0.344 0.000 0.891 86 L HN 0.696 nan 8.230 nan 0.000 0.432 87 T N -4.762 109.758 114.554 -0.056 0.000 2.837 87 T HA -0.074 4.276 4.350 0.000 0.000 0.248 87 T C 1.531 176.232 174.700 0.002 0.000 1.033 87 T CA 0.725 62.821 62.100 -0.007 0.000 1.150 87 T CB -0.377 68.512 68.868 0.035 0.000 0.865 87 T HN 0.106 nan 8.240 nan 0.000 0.425 88 D N 1.478 121.879 120.400 0.002 0.000 2.104 88 D HA -0.004 4.636 4.640 0.000 0.000 0.194 88 D C 1.916 178.220 176.300 0.007 0.000 0.994 88 D CA 1.051 55.055 54.000 0.007 0.000 0.830 88 D CB -0.235 40.569 40.800 0.006 0.000 0.959 88 D HN 0.387 nan 8.370 nan 0.000 0.452 89 I N 0.178 120.751 120.570 0.006 0.000 2.681 89 I HA -0.028 4.142 4.170 0.000 0.000 0.247 89 I C 2.226 178.353 176.117 0.017 0.000 1.091 89 I CA 0.231 61.539 61.300 0.014 0.000 1.442 89 I CB -0.095 37.918 38.000 0.021 0.000 1.219 89 I HN -0.097 nan 8.210 nan 0.000 0.451 90 I N 0.625 121.205 120.570 0.017 0.000 2.493 90 I HA -0.038 4.132 4.170 0.000 0.000 0.254 90 I C 1.507 177.632 176.117 0.013 0.000 1.160 90 I CA 1.190 62.504 61.300 0.023 0.000 1.445 90 I CB -1.556 36.460 38.000 0.026 0.000 1.086 90 I HN 0.506 nan 8.210 nan 0.000 0.433 91 G N 2.593 111.395 108.800 0.003 0.000 2.272 91 G HA2 -0.270 3.690 3.960 0.000 0.000 0.280 91 G HA3 -0.270 3.690 3.960 0.000 0.000 0.280 91 G C -0.040 174.863 174.900 0.004 0.000 1.067 91 G CA 0.315 45.419 45.100 0.006 0.000 0.902 91 G HN 0.387 nan 8.290 nan 0.000 0.500 92 L N 0.089 121.306 121.223 -0.011 0.000 2.417 92 L HA 0.639 4.979 4.340 0.000 0.000 0.268 92 L C 0.648 177.521 176.870 0.005 0.000 1.158 92 L CA -0.626 54.206 54.840 -0.013 0.000 0.819 92 L CB 0.815 42.840 42.059 -0.058 0.000 1.112 92 L HN 0.229 nan 8.230 nan 0.000 0.458 93 D N 2.890 123.301 120.400 0.017 0.000 2.648 93 D HA -0.171 4.469 4.640 0.000 0.000 0.229 93 D C 1.183 177.521 176.300 0.063 0.000 1.119 93 D CA 0.379 54.402 54.000 0.038 0.000 0.850 93 D CB 0.527 41.352 40.800 0.041 0.000 1.169 93 D HN 0.629 nan 8.370 nan 0.000 0.489 94 I N 4.098 124.720 120.570 0.087 0.000 2.423 94 I HA -0.300 3.870 4.170 0.000 0.000 0.254 94 I C 1.609 177.867 176.117 0.235 0.000 1.151 94 I CA 1.294 62.685 61.300 0.152 0.000 1.421 94 I CB -0.342 37.724 38.000 0.111 0.000 1.079 94 I HN 0.470 nan 8.210 nan 0.000 0.431 95 N N 0.946 119.767 118.700 0.202 0.000 2.207 95 N HA -0.143 4.597 4.740 0.000 0.000 0.182 95 N C 1.463 177.056 175.510 0.138 0.000 1.020 95 N CA 1.041 54.227 53.050 0.228 0.000 0.858 95 N CB -0.672 37.946 38.487 0.218 0.000 0.991 95 N HN 0.393 nan 8.380 nan 0.000 0.427 96 K N 1.217 121.671 120.400 0.089 0.000 2.283 96 K HA 0.049 4.369 4.320 0.000 0.000 0.202 96 K C 2.111 178.700 176.600 -0.018 0.000 1.048 96 K CA 0.346 56.654 56.287 0.035 0.000 0.948 96 K CB -0.561 31.949 32.500 0.017 0.000 0.742 96 K HN 0.022 nan 8.250 nan 0.000 0.458 97 V N 1.652 121.568 119.914 0.003 0.000 2.252 97 V HA -0.320 3.800 4.120 0.000 0.000 0.249 97 V C 2.512 178.495 176.094 -0.185 0.000 1.056 97 V CA 2.409 64.652 62.300 -0.094 0.000 1.022 97 V CB -0.749 31.081 31.823 0.013 0.000 0.641 97 V HN 0.433 nan 8.190 nan 0.000 0.445 98 H N 0.408 119.367 119.070 -0.185 0.000 2.319 98 H HA -0.181 4.375 4.556 0.000 0.000 0.299 98 H C 2.075 177.335 175.328 -0.114 0.000 1.092 98 H CA 2.317 58.227 56.048 -0.230 0.000 1.302 98 H CB -0.286 29.366 29.762 -0.184 0.000 1.373 98 H HN 0.459 nan 8.280 nan 0.000 0.497 99 D N 0.066 120.394 120.400 -0.121 0.000 2.092 99 D HA -0.167 4.473 4.640 0.000 0.000 0.193 99 D C 2.205 178.403 176.300 -0.170 0.000 0.994 99 D CA 1.532 55.459 54.000 -0.122 0.000 0.828 99 D CB -0.558 40.238 40.800 -0.006 0.000 0.963 99 D HN 0.476 nan 8.370 nan 0.000 0.450 100 E N 0.716 120.783 120.200 -0.222 0.000 2.070 100 E HA -0.188 4.162 4.350 0.000 0.000 0.197 100 E C 1.913 178.187 176.600 -0.543 0.000 1.004 100 E CA 1.665 57.849 56.400 -0.360 0.000 0.805 100 E CB -0.335 29.036 29.700 -0.547 0.000 0.744 100 E HN 0.218 nan 8.360 nan 0.000 0.451 101 A N -0.145 122.338 122.820 -0.562 0.000 1.933 101 A HA -0.207 4.113 4.320 0.000 0.000 0.218 101 A C 2.546 180.033 177.584 -0.161 0.000 1.175 101 A CA 1.393 53.131 52.037 -0.498 0.000 0.628 101 A CB -1.216 17.314 19.000 -0.784 0.000 0.814 101 A HN 0.550 nan 8.150 nan 0.000 0.444 102 C N -1.033 118.183 119.300 -0.139 0.000 2.401 102 C HA -0.065 4.395 4.460 0.000 0.000 0.286 102 C C 2.777 177.801 174.990 0.056 0.000 1.332 102 C CA 1.414 60.396 59.018 -0.060 0.000 1.795 102 C CB -1.446 26.206 27.740 -0.147 0.000 1.922 102 C HN 0.637 nan 8.230 nan 0.000 0.520 103 R N -1.541 119.030 120.500 0.117 0.000 2.074 103 R HA 0.040 4.380 4.340 0.000 0.000 0.218 103 R C 2.055 178.547 176.300 0.320 0.000 1.137 103 R CA 1.247 57.525 56.100 0.298 0.000 0.998 103 R CB -0.368 30.139 30.300 0.345 0.000 0.895 103 R HN 0.531 nan 8.270 nan 0.000 0.442 104 W N 2.402 123.661 121.300 -0.069 0.000 2.350 104 W HA -0.163 4.497 4.660 0.000 0.000 0.289 104 W C 1.838 178.271 176.519 -0.143 0.000 1.215 104 W CA 1.277 58.572 57.345 -0.084 0.000 1.236 104 W CB -0.780 28.625 29.460 -0.092 0.000 1.130 104 W HN 0.337 nan 8.180 nan 0.000 0.541 105 E N -0.872 119.307 120.200 -0.035 0.000 2.187 105 E HA -0.269 4.081 4.350 0.000 0.000 0.199 105 E C 1.480 177.934 176.600 -0.244 0.000 1.004 105 E CA 1.882 58.159 56.400 -0.204 0.000 0.813 105 E CB -0.962 28.529 29.700 -0.349 0.000 0.736 105 E HN 0.377 nan 8.360 nan 0.000 0.468 106 H N 0.307 119.420 119.070 0.071 0.000 2.551 106 H HA 0.098 4.654 4.556 0.000 0.000 0.266 106 H C 1.764 177.098 175.328 0.011 0.000 0.964 106 H CA 1.293 57.360 56.048 0.032 0.000 1.180 106 H CB 0.740 30.519 29.762 0.028 0.000 1.408 106 H HN 0.314 nan 8.280 nan 0.000 0.563 107 V N -2.473 117.483 119.914 0.069 0.000 3.253 107 V HA 0.298 4.418 4.120 0.000 0.000 0.320 107 V C 0.428 176.502 176.094 -0.034 0.000 1.442 107 V CA -0.363 61.938 62.300 0.003 0.000 1.097 107 V CB 0.050 31.843 31.823 -0.049 0.000 1.008 107 V HN 0.021 nan 8.190 nan 0.000 0.463 108 M N 3.124 122.718 119.600 -0.009 0.000 2.157 108 M HA 0.581 5.061 4.480 0.000 0.000 0.354 108 M C 0.528 176.823 176.300 -0.009 0.000 1.170 108 M CA -0.082 55.212 55.300 -0.010 0.000 1.060 108 M CB 1.538 34.154 32.600 0.027 0.000 1.615 108 M HN 0.587 nan 8.290 nan 0.000 0.460 109 S N 2.587 118.277 115.700 -0.017 0.000 2.614 109 S HA 0.163 4.633 4.470 0.000 0.000 0.265 109 S C 0.394 174.989 174.600 -0.008 0.000 1.303 109 S CA -0.433 57.759 58.200 -0.013 0.000 1.000 109 S CB 0.873 64.062 63.200 -0.018 0.000 0.935 109 S HN 0.779 nan 8.310 nan 0.000 0.551 110 D N 0.931 121.327 120.400 -0.007 0.000 2.178 110 D HA -0.004 4.636 4.640 0.000 0.000 0.202 110 D C 1.796 178.094 176.300 -0.004 0.000 0.974 110 D CA 1.365 55.362 54.000 -0.005 0.000 0.841 110 D CB -0.235 40.562 40.800 -0.005 0.000 0.953 110 D HN 0.720 nan 8.370 nan 0.000 0.478 111 E N 0.013 120.210 120.200 -0.006 0.000 2.007 111 E HA -0.124 4.226 4.350 0.000 0.000 0.194 111 E C 2.299 178.897 176.600 -0.003 0.000 0.999 111 E CA 0.630 57.028 56.400 -0.005 0.000 0.811 111 E CB -0.538 29.158 29.700 -0.007 0.000 0.762 111 E HN -0.006 nan 8.360 nan 0.000 0.450 112 V N 1.429 121.340 119.914 -0.005 0.000 2.313 112 V HA -0.365 3.755 4.120 0.000 0.000 0.253 112 V C 2.156 178.254 176.094 0.007 0.000 1.070 112 V CA 2.193 64.493 62.300 0.000 0.000 1.057 112 V CB -0.511 31.311 31.823 -0.003 0.000 0.653 112 V HN 0.300 nan 8.190 nan 0.000 0.450 113 E N -0.553 119.649 120.200 0.004 0.000 2.038 113 E HA -0.252 4.098 4.350 0.000 0.000 0.195 113 E C 2.517 179.119 176.600 0.003 0.000 1.000 113 E CA 1.495 57.898 56.400 0.004 0.000 0.803 113 E CB -0.199 29.500 29.700 -0.001 0.000 0.750 113 E HN 0.532 nan 8.360 nan 0.000 0.448 114 R N 0.341 120.842 120.500 0.002 0.000 2.091 114 R HA -0.109 4.231 4.340 0.000 0.000 0.238 114 R C 2.464 178.766 176.300 0.004 0.000 1.136 114 R CA 1.099 57.200 56.100 0.002 0.000 0.959 114 R CB -0.153 30.147 30.300 0.001 0.000 0.856 114 R HN 0.082 nan 8.270 nan 0.000 0.437 115 R N 0.664 121.167 120.500 0.004 0.000 2.091 115 R HA -0.136 4.204 4.340 0.000 0.000 0.238 115 R C 2.376 178.681 176.300 0.008 0.000 1.136 115 R CA 1.219 57.322 56.100 0.005 0.000 0.959 115 R CB -0.651 29.652 30.300 0.005 0.000 0.856 115 R HN 0.306 nan 8.270 nan 0.000 0.437 116 L N 0.515 121.744 121.223 0.010 0.000 2.042 116 L HA -0.183 4.157 4.340 0.000 0.000 0.210 116 L C 2.545 179.419 176.870 0.008 0.000 1.076 116 L CA 1.087 55.934 54.840 0.012 0.000 0.749 116 L CB -0.575 41.492 42.059 0.014 0.000 0.893 116 L HN -0.011 nan 8.230 nan 0.000 0.432 117 V N -0.158 119.759 119.914 0.005 0.000 2.282 117 V HA -0.329 3.791 4.120 0.000 0.000 0.249 117 V C 2.614 178.711 176.094 0.006 0.000 1.057 117 V CA 1.750 64.053 62.300 0.005 0.000 1.032 117 V CB -0.667 31.158 31.823 0.004 0.000 0.645 117 V HN 0.426 nan 8.190 nan 0.000 0.447 118 K N 0.235 120.639 120.400 0.006 0.000 1.985 118 K HA -0.095 4.225 4.320 0.000 0.000 0.210 118 K C 2.140 178.744 176.600 0.007 0.000 1.047 118 K CA 1.552 57.843 56.287 0.006 0.000 0.932 118 K CB -0.965 31.538 32.500 0.005 0.000 0.716 118 K HN 0.459 nan 8.250 nan 0.000 0.439 119 V N 1.900 121.819 119.914 0.008 0.000 2.688 119 V HA -0.142 3.979 4.120 0.000 0.000 0.256 119 V C 1.601 177.700 176.094 0.009 0.000 1.084 119 V CA 0.967 63.273 62.300 0.009 0.000 1.103 119 V CB -0.645 31.186 31.823 0.012 0.000 0.688 119 V HN 0.131 nan 8.190 nan 0.000 0.480 120 L N -0.138 121.089 121.223 0.008 0.000 2.357 120 L HA 0.469 4.809 4.340 0.000 0.000 0.273 120 L C 1.377 178.251 176.870 0.007 0.000 1.080 120 L CA 0.044 54.889 54.840 0.007 0.000 0.803 120 L CB 1.079 43.141 42.059 0.005 0.000 1.174 120 L HN 0.153 nan 8.230 nan 0.000 0.443 121 K N 2.739 123.143 120.400 0.007 0.000 1.998 121 K HA -0.104 4.216 4.320 0.000 0.000 0.224 121 K C 0.475 177.080 176.600 0.008 0.000 1.006 121 K CA 1.550 57.842 56.287 0.008 0.000 1.051 121 K CB -0.701 31.804 32.500 0.008 0.000 0.803 121 K HN 0.869 nan 8.250 nan 0.000 0.450 122 D N -0.109 120.296 120.400 0.009 0.000 2.225 122 D HA 0.271 4.911 4.640 0.000 0.000 0.249 122 D C 0.243 176.549 176.300 0.010 0.000 1.052 122 D CA 0.128 54.134 54.000 0.010 0.000 0.909 122 D CB 1.776 42.583 40.800 0.012 0.000 1.186 122 D HN 0.497 nan 8.370 nan 0.000 0.431 123 V N -0.307 119.613 119.914 0.010 0.000 2.915 123 V HA 0.175 4.295 4.120 0.000 0.000 0.364 123 V C 1.284 177.386 176.094 0.013 0.000 1.354 123 V CA -0.445 61.861 62.300 0.009 0.000 1.213 123 V CB -0.117 31.710 31.823 0.006 0.000 1.268 123 V HN 0.471 nan 8.190 nan 0.000 0.557 124 S N 1.887 117.597 115.700 0.017 0.000 2.338 124 S HA 0.104 4.574 4.470 0.000 0.000 0.218 124 S C 1.030 175.646 174.600 0.027 0.000 1.032 124 S CA 1.565 59.778 58.200 0.021 0.000 0.999 124 S CB -0.007 63.205 63.200 0.021 0.000 0.905 124 S HN 0.884 nan 8.310 nan 0.000 0.439 125 R N 0.137 120.655 120.500 0.030 0.000 2.905 125 R HA 0.616 4.956 4.340 0.000 0.000 0.260 125 R C -0.457 175.866 176.300 0.038 0.000 1.086 125 R CA -0.736 55.388 56.100 0.040 0.000 0.978 125 R CB 1.033 31.364 30.300 0.051 0.000 1.215 125 R HN 0.228 nan 8.270 nan 0.000 0.480 126 S N -0.178 115.549 115.700 0.044 0.000 2.634 126 S HA 0.216 4.686 4.470 0.000 0.000 0.261 126 S C -1.805 172.860 174.600 0.108 0.000 1.271 126 S CA -1.041 57.174 58.200 0.024 0.000 0.985 126 S CB 0.872 64.055 63.200 -0.028 0.000 0.968 126 S HN 0.397 nan 8.310 nan 0.000 0.568 127 P HA -0.011 nan 4.420 nan 0.000 0.221 127 P C 0.207 177.830 177.300 0.537 0.000 1.145 127 P CA 1.049 64.341 63.100 0.320 0.000 0.795 127 P CB -0.114 31.822 31.700 0.392 0.000 0.775 128 F N -1.636 118.333 119.950 0.031 0.000 2.668 128 F HA 0.460 4.987 4.527 0.000 0.000 0.297 128 F C 1.802 177.619 175.800 0.029 0.000 1.124 128 F CA -0.567 57.460 58.000 0.046 0.000 1.353 128 F CB -0.971 38.066 39.000 0.062 0.000 0.992 128 F HN 0.006 nan 8.300 nan 0.000 0.524 129 G N 0.633 109.554 108.800 0.200 0.000 2.184 129 G HA2 -0.348 3.612 3.960 0.000 0.000 0.264 129 G HA3 -0.348 3.612 3.960 0.000 0.000 0.264 129 G C 0.173 175.131 174.900 0.096 0.000 0.975 129 G CA -0.029 45.138 45.100 0.112 0.000 0.642 129 G HN 0.448 nan 8.290 nan 0.000 0.536 130 N N 2.799 121.566 118.700 0.113 0.000 2.442 130 N HA 0.460 5.200 4.740 0.000 0.000 0.265 130 N C -2.372 173.183 175.510 0.075 0.000 1.138 130 N CA -1.043 52.061 53.050 0.091 0.000 0.956 130 N CB 1.122 39.668 38.487 0.099 0.000 1.067 130 N HN 0.146 nan 8.380 nan 0.000 0.474 131 P HA -0.041 nan 4.420 nan 0.000 0.263 131 P C -0.225 177.115 177.300 0.066 0.000 1.195 131 P CA 0.405 63.541 63.100 0.062 0.000 0.762 131 P CB 0.471 32.207 31.700 0.060 0.000 0.799 132 I N 6.221 126.818 120.570 0.045 0.000 2.436 132 I HA 0.111 4.281 4.170 0.000 0.000 0.289 132 I C -1.425 174.714 176.117 0.036 0.000 1.083 132 I CA -1.696 59.623 61.300 0.032 0.000 1.372 132 I CB 0.422 38.430 38.000 0.013 0.000 1.408 132 I HN 0.190 nan 8.210 nan 0.000 0.516 133 P HA 0.172 nan 4.420 nan 0.000 0.279 133 P C 0.521 177.831 177.300 0.017 0.000 1.276 133 P CA -0.157 62.972 63.100 0.048 0.000 0.801 133 P CB 0.741 32.493 31.700 0.086 0.000 1.127 134 G N 0.260 109.079 108.800 0.031 0.000 2.450 134 G HA2 -0.263 3.697 3.960 0.000 0.000 0.302 134 G HA3 -0.263 3.697 3.960 0.000 0.000 0.302 134 G C 0.657 175.562 174.900 0.009 0.000 0.957 134 G CA 0.551 45.662 45.100 0.019 0.000 1.005 134 G HN 0.480 nan 8.290 nan 0.000 0.514 135 L N -1.103 120.128 121.223 0.013 0.000 2.270 135 L HA 0.102 4.442 4.340 0.000 0.000 0.210 135 L C 3.025 179.901 176.870 0.010 0.000 1.104 135 L CA 1.570 56.416 54.840 0.009 0.000 0.804 135 L CB -0.616 41.450 42.059 0.010 0.000 0.937 135 L HN 0.476 nan 8.230 nan 0.000 0.450 136 D N 0.434 120.842 120.400 0.013 0.000 2.103 136 D HA -0.303 4.337 4.640 0.000 0.000 0.190 136 D C 2.095 178.401 176.300 0.010 0.000 0.997 136 D CA 2.131 56.139 54.000 0.013 0.000 0.833 136 D CB -0.675 40.135 40.800 0.016 0.000 0.961 136 D HN 0.513 nan 8.370 nan 0.000 0.447 137 E N -0.427 119.779 120.200 0.011 0.000 2.209 137 E HA 0.016 4.366 4.350 0.000 0.000 0.196 137 E C 2.050 178.653 176.600 0.005 0.000 0.993 137 E CA 1.274 57.679 56.400 0.008 0.000 0.819 137 E CB -0.855 28.850 29.700 0.009 0.000 0.745 137 E HN 0.560 nan 8.360 nan 0.000 0.477 138 L N 0.154 121.379 121.223 0.004 0.000 2.450 138 L HA 0.090 4.430 4.340 0.000 0.000 0.225 138 L C 1.985 178.856 176.870 0.002 0.000 1.145 138 L CA 1.772 56.613 54.840 0.001 0.000 0.801 138 L CB -0.705 41.354 42.059 0.001 0.000 0.924 138 L HN 0.675 nan 8.230 nan 0.000 0.447 139 G N -2.740 106.062 108.800 0.004 0.000 2.160 139 G HA2 -0.125 3.835 3.960 0.000 0.000 0.244 139 G HA3 -0.125 3.835 3.960 0.000 0.000 0.244 139 G C 0.092 174.995 174.900 0.003 0.000 1.022 139 G CA 0.647 45.749 45.100 0.004 0.000 0.741 139 G HN 1.017 nan 8.290 nan 0.000 0.508 166 V N 1.813 121.712 119.914 -0.026 0.000 2.379 166 V HA 0.256 4.377 4.120 0.000 0.000 0.243 166 V C 0.696 176.792 176.094 0.003 0.000 1.035 166 V CA 2.030 64.325 62.300 -0.009 0.000 1.035 166 V CB -0.437 31.383 31.823 -0.004 0.000 0.673 166 V HN 1.648 nan 8.190 nan 0.000 0.457 167 Q N -1.165 118.634 119.800 -0.002 0.000 2.617 167 Q HA 0.516 4.856 4.340 0.000 0.000 0.270 167 Q C -1.677 174.329 176.000 0.010 0.000 0.967 167 Q CA -0.633 55.186 55.803 0.026 0.000 0.887 167 Q CB 1.187 29.956 28.738 0.052 0.000 1.516 167 Q HN 0.221 nan 8.270 nan 0.000 0.395 168 I N 2.541 123.142 120.570 0.052 0.000 2.306 168 I HA 0.275 4.445 4.170 0.000 0.000 0.288 168 I C -0.100 176.095 176.117 0.130 0.000 1.036 168 I CA -0.675 60.644 61.300 0.032 0.000 1.221 168 I CB 0.850 38.872 38.000 0.037 0.000 1.385 168 I HN 0.671 nan 8.210 nan 0.000 0.472 169 N N 4.576 123.327 118.700 0.084 0.000 2.283 169 N HA -0.107 4.633 4.740 0.000 0.000 0.236 169 N C 1.219 176.789 175.510 0.099 0.000 1.252 169 N CA 0.175 53.272 53.050 0.078 0.000 0.856 169 N CB 0.715 39.209 38.487 0.013 0.000 1.099 169 N HN 0.502 nan 8.380 nan 0.000 0.444 170 E N 1.105 121.338 120.200 0.054 0.000 2.209 170 E HA -0.194 4.156 4.350 0.000 0.000 0.196 170 E C 1.550 178.111 176.600 -0.065 0.000 0.993 170 E CA 0.760 57.160 56.400 -0.001 0.000 0.819 170 E CB -0.044 29.675 29.700 0.032 0.000 0.745 170 E HN 0.580 nan 8.360 nan 0.000 0.477 171 I N 0.088 120.653 120.570 -0.008 0.000 2.394 171 I HA -0.201 3.969 4.170 0.000 0.000 0.251 171 I C 1.961 178.062 176.117 -0.026 0.000 1.136 171 I CA 0.732 62.018 61.300 -0.024 0.000 1.425 171 I CB -0.504 37.489 38.000 -0.011 0.000 1.079 171 I HN -0.008 nan 8.210 nan 0.000 0.425 172 F N 1.812 121.722 119.950 -0.067 0.000 2.163 172 F HA -0.189 4.338 4.527 0.000 0.000 0.297 172 F C 2.535 178.282 175.800 -0.088 0.000 1.094 172 F CA 1.285 59.280 58.000 -0.008 0.000 1.290 172 F CB -0.244 38.799 39.000 0.072 0.000 1.017 172 F HN 0.146 nan 8.300 nan 0.000 0.483 173 Q N -0.429 119.385 119.800 0.023 0.000 2.248 173 Q HA -0.195 4.145 4.340 0.000 0.000 0.208 173 Q C 2.080 177.740 176.000 -0.567 0.000 0.984 173 Q CA 1.854 57.402 55.803 -0.426 0.000 0.875 173 Q CB -0.582 27.826 28.738 -0.550 0.000 0.910 173 Q HN 0.375 nan 8.270 nan 0.000 0.433 174 V N 0.357 120.029 119.914 -0.402 0.000 2.649 174 V HA -0.087 4.033 4.120 0.000 0.000 0.248 174 V C 1.102 177.119 176.094 -0.129 0.000 1.054 174 V CA 0.749 62.921 62.300 -0.212 0.000 1.073 174 V CB -0.318 31.448 31.823 -0.095 0.000 0.699 174 V HN 0.188 nan 8.190 nan 0.000 0.463 175 E N 2.244 122.343 120.200 -0.169 0.000 1.855 175 E HA -0.020 4.330 4.350 0.000 0.000 0.259 175 E C 1.380 177.964 176.600 -0.027 0.000 1.229 175 E CA 0.461 56.762 56.400 -0.164 0.000 1.042 175 E CB -0.338 29.119 29.700 -0.404 0.000 1.079 175 E HN 0.688 nan 8.360 nan 0.000 0.434 176 T N 0.290 114.854 114.554 0.017 0.000 2.555 176 T HA -0.315 4.035 4.350 0.000 0.000 0.264 176 T C 1.809 176.597 174.700 0.147 0.000 1.083 176 T CA 1.956 64.120 62.100 0.107 0.000 1.179 176 T CB -1.203 67.709 68.868 0.073 0.000 0.863 176 T HN 0.487 nan 8.240 nan 0.000 0.412 177 D N 1.340 121.783 120.400 0.072 0.000 2.127 177 D HA -0.247 4.393 4.640 0.000 0.000 0.190 177 D C 2.106 178.450 176.300 0.072 0.000 1.000 177 D CA 2.022 56.058 54.000 0.060 0.000 0.839 177 D CB -1.074 39.741 40.800 0.026 0.000 0.955 177 D HN 0.708 nan 8.370 nan 0.000 0.446 178 Q N -1.636 118.188 119.800 0.040 0.000 2.291 178 Q HA 0.028 4.368 4.340 0.000 0.000 0.205 178 Q C 1.716 177.861 176.000 0.240 0.000 0.970 178 Q CA 1.282 57.118 55.803 0.055 0.000 0.876 178 Q CB -0.344 28.331 28.738 -0.105 0.000 0.935 178 Q HN 0.686 nan 8.270 nan 0.000 0.455 179 F N 0.319 120.349 119.950 0.133 0.000 2.219 179 F HA -0.026 4.501 4.527 0.000 0.000 0.294 179 F C 2.131 178.025 175.800 0.157 0.000 1.086 179 F CA 1.754 59.951 58.000 0.327 0.000 1.330 179 F CB -0.524 38.626 39.000 0.250 0.000 1.047 179 F HN 0.214 nan 8.300 nan 0.000 0.495 180 T N -2.002 112.632 114.554 0.134 0.000 2.915 180 T HA -0.081 4.269 4.350 0.000 0.000 0.269 180 T C 1.962 176.616 174.700 -0.076 0.000 1.071 180 T CA 1.313 63.403 62.100 -0.017 0.000 1.132 180 T CB -1.079 67.842 68.868 0.088 0.000 0.878 180 T HN 0.437 nan 8.240 nan 0.000 0.479 181 Q N 1.074 120.865 119.800 -0.015 0.000 2.230 181 Q HA 0.322 4.662 4.340 0.000 0.000 0.202 181 Q C 2.341 178.303 176.000 -0.065 0.000 0.963 181 Q CA 1.119 56.912 55.803 -0.018 0.000 0.866 181 Q CB -0.705 28.049 28.738 0.027 0.000 0.931 181 Q HN 0.571 nan 8.270 nan 0.000 0.452 182 L N -0.047 121.110 121.223 -0.110 0.000 2.179 182 L HA 0.094 4.434 4.340 0.000 0.000 0.208 182 L C 2.706 179.382 176.870 -0.324 0.000 1.096 182 L CA 1.806 56.525 54.840 -0.202 0.000 0.779 182 L CB -0.905 41.013 42.059 -0.235 0.000 0.922 182 L HN 0.513 nan 8.230 nan 0.000 0.443 183 L N -0.717 120.252 121.223 -0.423 0.000 2.209 183 L HA 0.025 4.365 4.340 0.000 0.000 0.207 183 L C 2.354 179.101 176.870 -0.205 0.000 1.094 183 L CA 1.885 56.495 54.840 -0.384 0.000 0.790 183 L CB -2.238 39.557 42.059 -0.440 0.000 0.932 183 L HN 0.484 nan 8.230 nan 0.000 0.447 184 D N -0.601 119.709 120.400 -0.151 0.000 2.378 184 D HA 0.284 4.924 4.640 0.000 0.000 0.222 184 D C 1.907 178.155 176.300 -0.086 0.000 0.980 184 D CA 1.258 55.203 54.000 -0.092 0.000 0.907 184 D CB -0.160 40.603 40.800 -0.061 0.000 0.899 184 D HN 0.929 nan 8.370 nan 0.000 0.527 185 A N -1.215 121.540 122.820 -0.109 0.000 2.348 185 A HA 0.486 4.806 4.320 0.000 0.000 0.224 185 A C 1.379 178.902 177.584 -0.100 0.000 1.227 185 A CA 1.579 53.561 52.037 -0.093 0.000 0.885 185 A CB -0.632 18.312 19.000 -0.093 0.000 0.933 185 A HN 1.368 nan 8.150 nan 0.000 0.506 186 D N -0.010 120.318 120.400 -0.119 0.000 2.760 186 D HA -0.097 4.543 4.640 0.000 0.000 0.244 186 D C -0.291 175.934 176.300 -0.125 0.000 1.123 186 D CA 1.090 55.022 54.000 -0.113 0.000 0.719 186 D CB -2.421 38.331 40.800 -0.079 0.000 1.045 186 D HN 0.393 nan 8.370 nan 0.000 0.426 187 I N -0.866 119.602 120.570 -0.171 0.000 2.355 187 I HA 0.821 4.991 4.170 0.000 0.000 0.288 187 I C 0.923 176.925 176.117 -0.191 0.000 0.999 187 I CA -0.546 60.649 61.300 -0.175 0.000 1.163 187 I CB 0.314 38.191 38.000 -0.205 0.000 1.316 187 I HN 0.849 nan 8.210 nan 0.000 0.454 212 E N 4.499 124.719 120.200 0.033 0.000 2.200 212 E HA 0.801 5.151 4.350 0.000 0.000 0.283 212 E C -0.511 176.134 176.600 0.074 0.000 1.015 212 E CA -0.194 56.232 56.400 0.043 0.000 0.819 212 E CB 1.483 31.201 29.700 0.030 0.000 1.081 212 E HN 2.043 nan 8.360 nan 0.000 0.397 213 L N 0.435 121.719 121.223 0.101 0.000 2.325 213 L HA 0.621 4.961 4.340 0.000 0.000 0.279 213 L C 0.407 177.339 176.870 0.104 0.000 1.054 213 L CA -1.066 53.866 54.840 0.153 0.000 0.804 213 L CB 0.696 42.910 42.059 0.260 0.000 1.200 213 L HN 0.569 nan 8.230 nan 0.000 0.436 214 L N 0.435 121.703 121.223 0.074 0.000 2.559 214 L HA 0.073 4.413 4.340 0.000 0.000 0.282 214 L C 1.641 178.546 176.870 0.059 0.000 1.232 214 L CA 0.816 55.681 54.840 0.042 0.000 0.885 214 L CB -0.334 41.729 42.059 0.006 0.000 1.131 214 L HN 0.956 nan 8.230 nan 0.000 0.498 215 D N 2.023 122.447 120.400 0.040 0.000 2.203 215 D HA -0.218 4.422 4.640 0.000 0.000 0.199 215 D C 1.727 178.052 176.300 0.042 0.000 0.997 215 D CA 2.049 56.071 54.000 0.036 0.000 0.863 215 D CB -0.721 40.086 40.800 0.012 0.000 0.928 215 D HN 0.931 nan 8.370 nan 0.000 0.458 216 D N -0.301 120.120 120.400 0.034 0.000 2.117 216 D HA 0.179 4.819 4.640 0.000 0.000 0.198 216 D C 2.125 178.523 176.300 0.163 0.000 0.982 216 D CA 0.932 54.956 54.000 0.040 0.000 0.828 216 D CB -0.466 40.344 40.800 0.016 0.000 0.967 216 D HN 0.494 nan 8.370 nan 0.000 0.464 217 L N -0.091 121.214 121.223 0.137 0.000 2.610 217 L HA 0.246 4.586 4.340 0.000 0.000 0.232 217 L C 3.027 180.083 176.870 0.311 0.000 1.149 217 L CA 0.434 55.389 54.840 0.191 0.000 0.872 217 L CB -0.076 41.997 42.059 0.023 0.000 0.992 217 L HN 0.374 nan 8.230 nan 0.000 0.447 218 A N 0.797 123.778 122.820 0.269 0.000 1.841 218 A HA -0.270 4.051 4.320 0.000 0.000 0.216 218 A C 2.047 179.781 177.584 0.250 0.000 1.199 218 A CA 1.990 54.160 52.037 0.222 0.000 0.621 218 A CB -0.867 18.221 19.000 0.147 0.000 0.835 218 A HN 0.642 nan 8.150 nan 0.000 0.445 219 H N -0.096 119.016 119.070 0.070 0.000 2.562 219 H HA 0.101 4.657 4.556 0.000 0.000 0.274 219 H C 1.082 176.457 175.328 0.079 0.000 1.038 219 H CA 1.304 57.386 56.048 0.057 0.000 1.161 219 H CB -1.423 28.361 29.762 0.037 0.000 1.318 219 H HN 0.347 nan 8.280 nan 0.000 0.617 220 T N 0.827 115.335 114.554 -0.077 0.000 2.894 220 T HA 0.157 4.507 4.350 0.000 0.000 0.258 220 T C 1.105 175.805 174.700 0.001 0.000 1.043 220 T CA 0.492 62.551 62.100 -0.068 0.000 1.141 220 T CB 0.200 69.236 68.868 0.280 0.000 0.873 220 T HN 0.261 nan 8.240 nan 0.000 0.449 221 I N 2.211 122.780 120.570 -0.002 0.000 2.291 221 I HA 0.475 4.645 4.170 0.000 0.000 0.290 221 I C 0.794 176.884 176.117 -0.044 0.000 1.050 221 I CA -0.715 60.536 61.300 -0.081 0.000 1.245 221 I CB 0.540 38.420 38.000 -0.201 0.000 1.405 221 I HN 0.077 nan 8.210 nan 0.000 0.478 222 R N 0.000 120.481 120.500 -0.031 0.000 2.786 222 R HA 0.000 4.340 4.340 0.000 0.000 0.208 222 R CA 0.000 56.090 56.100 -0.016 0.000 0.921 222 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 222 R HN 0.000 nan 8.270 nan 0.000 0.535