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 2ejq_1_B DATA FIRST_RESID 2 DATA SEQUENCE TYEAFVELVE RLWEEVPEDF KRGLQGVHVF PEAKPEPGLE GVWRLGEYLD DATA SEQUENCE PGXXXXXXXX XXXGRHIALY YGSFLEVAGE GFDWEAEVWE TMLHELRHHL DATA SEQUENCE ESLAGRDDLV QEDLRRLDAF RRGGPS 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.521 174.700 -0.298 0.000 1.109 2 T CA 0.000 62.051 62.100 -0.081 0.000 1.349 2 T CB 0.000 68.822 68.868 -0.076 0.000 0.612 3 Y N 1.713 121.715 120.300 -0.496 0.000 2.181 3 Y HA -0.033 4.425 4.550 -0.152 0.000 0.288 3 Y C 2.053 177.688 175.900 -0.441 0.000 1.146 3 Y CA 2.391 59.964 58.100 -0.878 0.000 1.164 3 Y CB -0.218 37.938 38.460 -0.507 0.000 0.982 3 Y HN 0.815 nan 8.280 nan 0.000 0.515 4 E N 0.523 120.538 120.200 -0.308 0.000 2.072 4 E HA -0.129 4.131 4.350 -0.150 0.000 0.191 4 E C 2.367 178.779 176.600 -0.313 0.000 0.985 4 E CA 1.351 57.570 56.400 -0.301 0.000 0.801 4 E CB -0.758 28.868 29.700 -0.122 0.000 0.750 4 E HN 0.531 nan 8.360 nan 0.000 0.452 5 A N 0.185 122.849 122.820 -0.260 0.000 1.972 5 A HA -0.138 4.092 4.320 -0.150 0.000 0.219 5 A C 2.009 179.443 177.584 -0.250 0.000 1.169 5 A CA 0.991 52.894 52.037 -0.224 0.000 0.635 5 A CB -0.673 18.207 19.000 -0.199 0.000 0.810 5 A HN 0.285 nan 8.150 nan 0.000 0.446 6 F N 0.778 120.416 119.950 -0.519 0.000 2.084 6 F HA -0.139 4.295 4.527 -0.155 0.000 0.296 6 F C 2.305 177.849 175.800 -0.425 0.000 1.111 6 F CA 1.796 59.501 58.000 -0.491 0.000 1.224 6 F CB -0.547 38.048 39.000 -0.675 0.000 0.991 6 F HN 0.030 nan 8.300 nan 0.000 0.471 7 V N 0.695 120.284 119.914 -0.543 0.000 2.252 7 V HA -0.333 3.697 4.120 -0.150 0.000 0.249 7 V C 2.558 178.429 176.094 -0.373 0.000 1.056 7 V CA 2.367 64.358 62.300 -0.514 0.000 1.022 7 V CB -0.866 30.660 31.823 -0.494 0.000 0.641 7 V HN 0.403 nan 8.190 nan 0.000 0.445 8 E N 0.023 120.046 120.200 -0.294 0.000 2.153 8 E HA -0.220 4.040 4.350 -0.150 0.000 0.194 8 E C 2.098 178.589 176.600 -0.182 0.000 0.988 8 E CA 1.360 57.640 56.400 -0.199 0.000 0.811 8 E CB -0.128 29.477 29.700 -0.158 0.000 0.746 8 E HN 0.517 nan 8.360 nan 0.000 0.466 9 L N 0.229 121.311 121.223 -0.235 0.000 2.044 9 L HA -0.109 4.141 4.340 -0.150 0.000 0.205 9 L C 2.463 179.223 176.870 -0.184 0.000 1.075 9 L CA 1.188 55.922 54.840 -0.177 0.000 0.747 9 L CB -0.654 41.308 42.059 -0.162 0.000 0.903 9 L HN -0.082 nan 8.230 nan 0.000 0.435 10 V N 0.271 119.964 119.914 -0.369 0.000 2.231 10 V HA -0.342 3.688 4.120 -0.150 0.000 0.248 10 V C 2.507 178.544 176.094 -0.095 0.000 1.054 10 V CA 2.356 64.471 62.300 -0.308 0.000 1.015 10 V CB -0.788 30.716 31.823 -0.532 0.000 0.638 10 V HN 0.531 nan 8.190 nan 0.000 0.444 11 E N -0.477 119.650 120.200 -0.121 0.000 2.204 11 E HA -0.243 4.017 4.350 -0.150 0.000 0.195 11 E C 2.371 179.011 176.600 0.066 0.000 0.990 11 E CA 1.001 57.396 56.400 -0.009 0.000 0.821 11 E CB -0.188 29.476 29.700 -0.060 0.000 0.750 11 E HN 0.473 nan 8.360 nan 0.000 0.477 12 R N 0.859 121.367 120.500 0.013 0.000 2.073 12 R HA -0.058 4.192 4.340 -0.150 0.000 0.229 12 R C 2.228 178.578 176.300 0.083 0.000 1.120 12 R CA 0.757 56.873 56.100 0.026 0.000 0.967 12 R CB 0.033 30.322 30.300 -0.018 0.000 0.862 12 R HN 0.151 nan 8.270 nan 0.000 0.436 13 L N -0.695 120.612 121.223 0.140 0.000 2.109 13 L HA -0.165 4.085 4.340 -0.150 0.000 0.207 13 L C 2.421 179.514 176.870 0.373 0.000 1.086 13 L CA 0.914 55.921 54.840 0.278 0.000 0.760 13 L CB -0.785 41.518 42.059 0.406 0.000 0.910 13 L HN 0.470 nan 8.230 nan 0.000 0.437 14 W N 1.917 123.273 121.300 0.094 0.000 2.338 14 W HA -0.195 4.372 4.660 -0.155 0.000 0.304 14 W C 2.117 178.660 176.519 0.039 0.000 1.212 14 W CA 1.288 58.661 57.345 0.047 0.000 1.264 14 W CB 0.112 29.568 29.460 -0.006 0.000 1.142 14 W HN 0.193 nan 8.180 nan 0.000 0.512 15 E N 0.372 120.633 120.200 0.103 0.000 2.265 15 E HA -0.160 4.100 4.350 -0.150 0.000 0.196 15 E C 1.521 178.072 176.600 -0.081 0.000 0.996 15 E CA 1.017 57.402 56.400 -0.025 0.000 0.832 15 E CB -0.310 29.407 29.700 0.028 0.000 0.756 15 E HN 0.349 nan 8.360 nan 0.000 0.491 16 E N 0.321 120.514 120.200 -0.013 0.000 2.476 16 E HA 0.041 4.300 4.350 -0.150 0.000 0.191 16 E C -0.220 176.368 176.600 -0.019 0.000 1.064 16 E CA -0.038 56.357 56.400 -0.008 0.000 0.866 16 E CB 0.480 30.194 29.700 0.024 0.000 0.952 16 E HN -0.058 nan 8.360 nan 0.000 0.492 17 V N 3.286 123.089 119.914 -0.184 0.000 2.333 17 V HA 0.180 4.210 4.120 -0.150 0.000 0.274 17 V C -2.249 173.583 176.094 -0.438 0.000 1.028 17 V CA -2.063 60.022 62.300 -0.357 0.000 0.851 17 V CB 1.267 32.708 31.823 -0.637 0.000 1.000 17 V HN -0.043 nan 8.190 nan 0.000 0.456 18 P HA -0.019 nan 4.420 nan 0.000 0.260 18 P C 0.862 178.019 177.300 -0.238 0.000 1.172 18 P CA 0.275 63.141 63.100 -0.391 0.000 0.760 18 P CB 0.550 31.853 31.700 -0.663 0.000 0.773 19 E N 2.451 122.553 120.200 -0.162 0.000 2.171 19 E HA -0.211 4.049 4.350 -0.150 0.000 0.197 19 E C 1.112 177.708 176.600 -0.008 0.000 0.997 19 E CA 1.388 57.730 56.400 -0.098 0.000 0.810 19 E CB -0.290 29.375 29.700 -0.058 0.000 0.738 19 E HN 0.564 nan 8.360 nan 0.000 0.467 20 D N -0.342 120.085 120.400 0.045 0.000 2.144 20 D HA -0.145 4.405 4.640 -0.150 0.000 0.199 20 D C 1.613 178.052 176.300 0.232 0.000 0.984 20 D CA 0.727 54.806 54.000 0.132 0.000 0.834 20 D CB -0.172 40.726 40.800 0.163 0.000 0.955 20 D HN 0.189 nan 8.370 nan 0.000 0.465 21 F N 1.395 121.295 119.950 -0.082 0.000 2.558 21 F HA 0.037 4.473 4.527 -0.151 0.000 0.298 21 F C 2.224 177.979 175.800 -0.075 0.000 1.119 21 F CA 0.439 58.390 58.000 -0.082 0.000 1.451 21 F CB -0.178 38.751 39.000 -0.119 0.000 1.091 21 F HN -0.178 nan 8.300 nan 0.000 0.563 22 K N 0.151 120.598 120.400 0.078 0.000 2.288 22 K HA -0.031 4.199 4.320 -0.150 0.000 0.201 22 K C 0.470 177.145 176.600 0.126 0.000 1.048 22 K CA 0.163 56.473 56.287 0.037 0.000 0.956 22 K CB -0.100 32.367 32.500 -0.056 0.000 0.746 22 K HN 0.062 nan 8.250 nan 0.000 0.461 23 R N -0.114 120.459 120.500 0.121 0.000 3.118 23 R HA -0.265 3.985 4.340 -0.150 0.000 0.238 23 R C 0.718 177.153 176.300 0.224 0.000 0.884 23 R CA 0.248 56.433 56.100 0.142 0.000 0.601 23 R CB -2.133 28.234 30.300 0.112 0.000 1.009 23 R HN 0.659 nan 8.270 nan 0.000 0.478 24 G N -0.969 107.900 108.800 0.115 0.000 2.259 24 G HA2 -0.285 3.585 3.960 -0.150 0.000 0.217 24 G HA3 -0.285 3.585 3.960 -0.150 0.000 0.217 24 G C 0.266 175.134 174.900 -0.054 0.000 1.001 24 G CA -0.142 45.001 45.100 0.073 0.000 0.627 24 G HN 0.239 nan 8.290 nan 0.000 0.501 25 L N 1.238 122.383 121.223 -0.130 0.000 2.499 25 L HA 0.221 4.471 4.340 -0.150 0.000 0.273 25 L C 1.727 178.546 176.870 -0.087 0.000 1.195 25 L CA -0.122 54.604 54.840 -0.190 0.000 0.882 25 L CB 0.844 42.869 42.059 -0.057 0.000 1.133 25 L HN 0.094 nan 8.230 nan 0.000 0.483 26 Q N 2.218 121.822 119.800 -0.327 0.000 2.402 26 Q HA 0.255 4.505 4.340 -0.150 0.000 0.206 26 Q C 0.596 176.415 176.000 -0.302 0.000 0.919 26 Q CA 0.479 56.072 55.803 -0.350 0.000 0.923 26 Q CB 1.157 29.599 28.738 -0.493 0.000 1.048 26 Q HN 0.900 nan 8.270 nan 0.000 0.515 27 G N -1.158 107.376 108.800 -0.442 0.000 2.328 27 G HA2 0.292 4.162 3.960 -0.150 0.000 0.299 27 G HA3 0.292 4.162 3.960 -0.150 0.000 0.299 27 G C -1.744 172.877 174.900 -0.465 0.000 1.435 27 G CA -0.742 44.181 45.100 -0.297 0.000 0.865 27 G HN -0.107 nan 8.290 nan 0.000 0.601 28 V N 1.153 120.733 119.914 -0.556 0.000 2.483 28 V HA 0.660 4.690 4.120 -0.150 0.000 0.295 28 V C -0.569 175.502 176.094 -0.037 0.000 1.035 28 V CA -0.866 61.153 62.300 -0.467 0.000 0.896 28 V CB 1.562 32.976 31.823 -0.680 0.000 0.986 28 V HN 0.752 nan 8.190 nan 0.000 0.447 29 H N 2.050 120.958 119.070 -0.269 0.000 2.492 29 H HA 0.721 5.189 4.556 -0.147 0.000 0.345 29 H C -0.649 174.408 175.328 -0.451 0.000 1.136 29 H CA -0.925 54.901 56.048 -0.369 0.000 1.202 29 H CB 1.989 31.488 29.762 -0.438 0.000 1.524 29 H HN 0.374 nan 8.280 nan 0.000 0.506 30 V N 4.005 123.707 119.914 -0.353 0.000 2.495 30 V HA 0.320 4.350 4.120 -0.150 0.000 0.298 30 V C -0.643 175.310 176.094 -0.235 0.000 1.031 30 V CA -0.706 61.470 62.300 -0.208 0.000 0.871 30 V CB 0.931 32.684 31.823 -0.117 0.000 0.988 30 V HN 0.479 nan 8.190 nan 0.000 0.432 31 F N 5.820 125.879 119.950 0.183 0.000 2.443 31 F HA 0.516 4.952 4.527 -0.151 0.000 0.335 31 F C -1.378 174.659 175.800 0.396 0.000 1.104 31 F CA -2.239 55.897 58.000 0.227 0.000 1.013 31 F CB 1.958 41.035 39.000 0.129 0.000 1.136 31 F HN 0.323 nan 8.300 nan 0.000 0.470 32 P HA -0.034 nan 4.420 nan 0.000 0.227 32 P C -0.219 177.248 177.300 0.279 0.000 1.161 32 P CA 0.817 64.017 63.100 0.168 0.000 0.788 32 P CB 0.236 31.655 31.700 -0.468 0.000 0.822 33 E N 0.513 120.900 120.200 0.312 0.000 2.409 33 E HA 0.370 4.630 4.350 -0.150 0.000 0.257 33 E C 0.507 177.291 176.600 0.307 0.000 1.150 33 E CA -0.202 56.348 56.400 0.249 0.000 0.942 33 E CB -0.128 29.709 29.700 0.228 0.000 0.979 33 E HN 0.129 nan 8.360 nan 0.000 0.447 34 A N 1.265 124.170 122.820 0.143 0.000 2.256 34 A HA 0.633 4.863 4.320 -0.150 0.000 0.318 34 A C -0.527 177.133 177.584 0.126 0.000 1.103 34 A CA -0.508 51.582 52.037 0.087 0.000 0.860 34 A CB 0.789 19.641 19.000 -0.247 0.000 1.182 34 A HN 0.437 nan 8.150 nan 0.000 0.501 35 K N 0.946 121.436 120.400 0.149 0.000 2.652 35 K HA 0.438 4.668 4.320 -0.150 0.000 0.249 35 K C -3.099 173.569 176.600 0.114 0.000 0.986 35 K CA -1.695 54.548 56.287 -0.073 0.000 0.867 35 K CB 1.901 33.929 32.500 -0.787 0.000 1.201 35 K HN 0.355 nan 8.250 nan 0.000 0.450 36 P HA -0.005 nan 4.420 nan 0.000 0.268 36 P C -1.096 176.077 177.300 -0.212 0.000 1.205 36 P CA -0.255 62.660 63.100 -0.307 0.000 0.771 36 P CB 0.683 32.141 31.700 -0.403 0.000 0.858 37 E N 5.061 125.126 120.200 -0.224 0.000 2.217 37 E HA 0.146 4.406 4.350 -0.150 0.000 0.279 37 E C -2.045 174.470 176.600 -0.142 0.000 1.068 37 E CA -2.591 53.730 56.400 -0.132 0.000 0.882 37 E CB -0.358 29.293 29.700 -0.082 0.000 1.039 37 E HN 0.272 nan 8.360 nan 0.000 0.418 38 P HA 0.124 nan 4.420 nan 0.000 0.267 38 P C 0.536 177.777 177.300 -0.098 0.000 1.205 38 P CA 0.660 63.695 63.100 -0.109 0.000 0.765 38 P CB 1.114 32.758 31.700 -0.094 0.000 0.828 39 G N 2.089 110.829 108.800 -0.101 0.000 2.278 39 G HA2 -0.144 3.726 3.960 -0.150 0.000 0.210 39 G HA3 -0.144 3.726 3.960 -0.150 0.000 0.210 39 G C -0.267 174.570 174.900 -0.105 0.000 1.000 39 G CA -0.241 44.802 45.100 -0.095 0.000 0.635 39 G HN 0.486 nan 8.290 nan 0.000 0.495 40 L N -0.179 120.976 121.223 -0.114 0.000 2.303 40 L HA 0.829 5.079 4.340 -0.150 0.000 0.256 40 L C -0.308 176.479 176.870 -0.139 0.000 1.034 40 L CA -1.115 53.659 54.840 -0.110 0.000 0.832 40 L CB 2.024 44.041 42.059 -0.070 0.000 1.403 40 L HN 0.045 nan 8.230 nan 0.000 0.419 41 E N -0.207 119.921 120.200 -0.119 0.000 2.210 41 E HA 0.446 4.706 4.350 -0.150 0.000 0.266 41 E C 0.092 176.597 176.600 -0.159 0.000 0.883 41 E CA 0.050 56.358 56.400 -0.153 0.000 0.761 41 E CB 1.817 31.456 29.700 -0.102 0.000 1.156 41 E HN 0.851 nan 8.360 nan 0.000 0.412 42 G N 1.751 110.388 108.800 -0.273 0.000 2.143 42 G HA2 -0.236 3.634 3.960 -0.150 0.000 0.248 42 G HA3 -0.236 3.634 3.960 -0.150 0.000 0.248 42 G C -0.127 174.589 174.900 -0.306 0.000 0.991 42 G CA 0.211 45.166 45.100 -0.242 0.000 0.689 42 G HN 0.357 nan 8.290 nan 0.000 0.522 43 V N -0.319 119.317 119.914 -0.462 0.000 2.540 43 V HA 0.760 4.790 4.120 -0.150 0.000 0.302 43 V C -0.262 175.504 176.094 -0.546 0.000 1.035 43 V CA -0.974 61.135 62.300 -0.319 0.000 0.873 43 V CB 1.454 33.238 31.823 -0.065 0.000 0.992 43 V HN 0.322 nan 8.190 nan 0.000 0.428 44 W N 2.896 124.177 121.300 -0.031 0.000 2.570 44 W HA 0.681 5.251 4.660 -0.151 0.000 0.337 44 W C 0.285 176.780 176.519 -0.040 0.000 1.067 44 W CA -0.731 56.585 57.345 -0.049 0.000 1.229 44 W CB 1.130 30.551 29.460 -0.064 0.000 1.355 44 W HN 0.380 nan 8.180 nan 0.000 0.555 45 R N 2.758 123.363 120.500 0.174 0.000 2.202 45 R HA 0.321 4.571 4.340 -0.150 0.000 0.334 45 R C 0.413 176.844 176.300 0.218 0.000 1.036 45 R CA -0.248 55.927 56.100 0.124 0.000 0.878 45 R CB 0.471 30.787 30.300 0.026 0.000 1.067 45 R HN 0.812 nan 8.270 nan 0.000 0.457 46 L N 2.798 124.136 121.223 0.192 0.000 2.095 46 L HA 0.243 4.493 4.340 -0.150 0.000 0.204 46 L C 1.208 178.391 176.870 0.522 0.000 1.080 46 L CA 1.032 55.983 54.840 0.185 0.000 0.759 46 L CB 0.038 41.989 42.059 -0.178 0.000 0.914 46 L HN 0.819 nan 8.230 nan 0.000 0.439 47 G N -0.831 108.236 108.800 0.444 0.000 2.687 47 G HA2 0.602 4.472 3.960 -0.150 0.000 0.291 47 G HA3 0.602 4.472 3.960 -0.150 0.000 0.291 47 G C -1.721 173.399 174.900 0.366 0.000 1.420 47 G CA -0.227 45.152 45.100 0.465 0.000 0.796 47 G HN 0.140 nan 8.290 nan 0.000 0.485 48 E N -2.111 118.279 120.200 0.317 0.000 2.395 48 E HA 0.419 4.678 4.350 -0.150 0.000 0.273 48 E C -1.907 174.823 176.600 0.216 0.000 1.206 48 E CA -1.090 55.427 56.400 0.194 0.000 0.899 48 E CB 0.737 30.521 29.700 0.141 0.000 1.405 48 E HN 1.080 nan 8.360 nan 0.000 0.418 49 Y N 0.140 120.520 120.300 0.134 0.000 2.562 49 Y HA 0.803 5.283 4.550 -0.117 0.000 0.343 49 Y C -1.337 174.612 175.900 0.082 0.000 1.025 49 Y CA -1.528 56.621 58.100 0.082 0.000 1.082 49 Y CB 1.215 39.709 38.460 0.056 0.000 1.264 49 Y HN 0.517 nan 8.280 nan 0.000 0.478 50 L N 2.576 124.013 121.223 0.356 0.000 2.346 50 L HA 0.385 4.634 4.340 -0.150 0.000 0.276 50 L C -1.191 175.821 176.870 0.236 0.000 1.006 50 L CA -1.112 53.879 54.840 0.251 0.000 0.817 50 L CB 1.712 43.878 42.059 0.177 0.000 1.272 50 L HN 1.000 nan 8.230 nan 0.000 0.421 51 D N 1.318 121.839 120.400 0.202 0.000 3.133 51 D HA -0.142 4.408 4.640 -0.150 0.000 0.239 51 D C -2.272 174.123 176.300 0.159 0.000 1.136 51 D CA 0.365 54.461 54.000 0.160 0.000 0.898 51 D CB -0.888 39.985 40.800 0.122 0.000 0.959 51 D HN 0.455 nan 8.370 nan 0.000 0.415 52 P HA 0.428 nan 4.420 nan 0.000 0.280 52 P C 0.605 177.982 177.300 0.128 0.000 1.204 52 P CA 0.948 64.147 63.100 0.166 0.000 0.908 52 P CB 1.606 33.451 31.700 0.241 0.000 1.326 66 R N 0.888 121.355 120.500 -0.054 0.000 2.103 66 R HA -0.054 4.196 4.340 -0.150 0.000 0.242 66 R C 0.184 176.350 176.300 -0.223 0.000 1.142 66 R CA 0.994 57.038 56.100 -0.093 0.000 0.960 66 R CB -0.132 30.208 30.300 0.067 0.000 0.858 66 R HN 0.524 nan 8.270 nan 0.000 0.439 67 H N -0.239 118.739 119.070 -0.153 0.000 2.572 67 H HA 0.394 4.858 4.556 -0.152 0.000 0.359 67 H C -0.402 174.787 175.328 -0.232 0.000 1.134 67 H CA -0.998 54.878 56.048 -0.288 0.000 1.187 67 H CB 1.965 31.410 29.762 -0.527 0.000 1.597 67 H HN 0.003 nan 8.280 nan 0.000 0.524 68 I N 1.512 121.954 120.570 -0.214 0.000 2.499 68 I HA 0.409 4.489 4.170 -0.150 0.000 0.296 68 I C 0.233 176.289 176.117 -0.101 0.000 0.992 68 I CA -0.523 60.717 61.300 -0.100 0.000 1.297 68 I CB 1.467 39.341 38.000 -0.209 0.000 1.410 68 I HN 0.510 nan 8.210 nan 0.000 0.507 69 A N 6.910 129.766 122.820 0.060 0.000 2.386 69 A HA 0.829 5.059 4.320 -0.150 0.000 0.311 69 A C -1.044 176.586 177.584 0.076 0.000 1.068 69 A CA -0.537 51.554 52.037 0.090 0.000 0.743 69 A CB 1.366 20.573 19.000 0.345 0.000 1.258 69 A HN 0.619 nan 8.150 nan 0.000 0.429 70 L N 1.440 122.681 121.223 0.030 0.000 2.362 70 L HA 0.457 4.707 4.340 -0.150 0.000 0.271 70 L C -1.518 175.463 176.870 0.184 0.000 1.002 70 L CA -0.581 54.410 54.840 0.251 0.000 0.818 70 L CB 1.967 44.224 42.059 0.330 0.000 1.298 70 L HN 0.789 nan 8.230 nan 0.000 0.420 71 Y N 1.958 122.682 120.300 0.706 0.000 2.593 71 Y HA 0.107 4.563 4.550 -0.156 0.000 0.331 71 Y C 0.673 176.929 175.900 0.594 0.000 0.986 71 Y CA -0.457 58.006 58.100 0.605 0.000 1.262 71 Y CB 0.606 39.315 38.460 0.415 0.000 1.098 71 Y HN 0.434 nan 8.280 nan 0.000 0.506 72 Y N 2.510 123.056 120.300 0.410 0.000 2.069 72 Y HA -0.288 4.172 4.550 -0.151 0.000 0.278 72 Y C 2.198 178.157 175.900 0.098 0.000 1.175 72 Y CA 2.122 60.215 58.100 -0.012 0.000 1.134 72 Y CB -0.587 37.926 38.460 0.090 0.000 0.965 72 Y HN 0.697 nan 8.280 nan 0.000 0.498 73 G N -1.474 107.352 108.800 0.043 0.000 2.485 73 G HA2 -0.269 3.601 3.960 -0.150 0.000 0.221 73 G HA3 -0.269 3.601 3.960 -0.150 0.000 0.221 73 G C 1.876 176.605 174.900 -0.285 0.000 1.115 73 G CA 1.177 46.161 45.100 -0.193 0.000 0.751 73 G HN 0.471 nan 8.290 nan 0.000 0.567 74 S N 0.144 115.827 115.700 -0.028 0.000 2.387 74 S HA 0.027 4.407 4.470 -0.150 0.000 0.226 74 S C 1.938 176.423 174.600 -0.192 0.000 1.026 74 S CA 0.624 58.770 58.200 -0.091 0.000 0.972 74 S CB -0.294 63.027 63.200 0.201 0.000 0.814 74 S HN 0.345 nan 8.310 nan 0.000 0.477 75 F N 1.786 121.626 119.950 -0.183 0.000 2.134 75 F HA -0.003 4.436 4.527 -0.147 0.000 0.299 75 F C 2.006 177.448 175.800 -0.596 0.000 1.097 75 F CA 0.804 58.636 58.000 -0.280 0.000 1.264 75 F CB -0.606 38.328 39.000 -0.111 0.000 1.001 75 F HN 0.127 nan 8.300 nan 0.000 0.479 76 L N -0.453 120.548 121.223 -0.370 0.000 2.017 76 L HA -0.198 4.052 4.340 -0.150 0.000 0.208 76 L C 2.550 179.152 176.870 -0.447 0.000 1.073 76 L CA 1.235 55.824 54.840 -0.419 0.000 0.745 76 L CB -0.635 41.139 42.059 -0.476 0.000 0.894 76 L HN 0.074 nan 8.230 nan 0.000 0.432 77 E N -0.156 119.724 120.200 -0.533 0.000 2.085 77 E HA -0.186 4.074 4.350 -0.150 0.000 0.194 77 E C 2.311 178.685 176.600 -0.378 0.000 0.994 77 E CA 1.277 57.332 56.400 -0.574 0.000 0.801 77 E CB -0.297 28.679 29.700 -1.207 0.000 0.743 77 E HN 0.323 nan 8.360 nan 0.000 0.453 78 V N 1.595 121.284 119.914 -0.376 0.000 2.407 78 V HA -0.056 3.974 4.120 -0.150 0.000 0.245 78 V C 1.278 177.133 176.094 -0.398 0.000 1.041 78 V CA 0.781 62.926 62.300 -0.257 0.000 1.040 78 V CB -0.666 31.049 31.823 -0.180 0.000 0.671 78 V HN 0.157 nan 8.190 nan 0.000 0.455 79 A N 0.122 122.428 122.820 -0.856 0.000 2.565 79 A HA 0.483 4.713 4.320 -0.150 0.000 0.237 79 A C 0.634 177.965 177.584 -0.422 0.000 1.053 79 A CA 0.985 52.304 52.037 -1.197 0.000 0.755 79 A CB -0.318 17.720 19.000 -1.602 0.000 0.980 79 A HN 0.523 nan 8.150 nan 0.000 0.506 80 G N 0.342 109.040 108.800 -0.170 0.000 2.975 80 G HA2 0.517 4.387 3.960 -0.150 0.000 0.291 80 G HA3 0.517 4.387 3.960 -0.150 0.000 0.291 80 G C -0.529 174.400 174.900 0.049 0.000 1.334 80 G CA -0.293 44.784 45.100 -0.037 0.000 0.843 80 G HN 0.944 nan 8.290 nan 0.000 0.548 81 E N -0.441 119.791 120.200 0.054 0.000 2.452 81 E HA 0.353 4.613 4.350 -0.150 0.000 0.261 81 E C 1.275 177.934 176.600 0.098 0.000 0.987 81 E CA 1.000 57.446 56.400 0.076 0.000 0.926 81 E CB 0.077 29.808 29.700 0.052 0.000 0.934 81 E HN 1.587 nan 8.360 nan 0.000 0.452 82 G N 3.885 112.755 108.800 0.117 0.000 2.162 82 G HA2 -0.339 3.531 3.960 -0.150 0.000 0.260 82 G HA3 -0.339 3.531 3.960 -0.150 0.000 0.260 82 G C 0.041 175.009 174.900 0.113 0.000 0.976 82 G CA 0.126 45.288 45.100 0.104 0.000 0.655 82 G HN 0.607 nan 8.290 nan 0.000 0.533 83 F N 2.274 122.197 119.950 -0.044 0.000 2.569 83 F HA 0.326 4.760 4.527 -0.154 0.000 0.395 83 F C 0.739 176.453 175.800 -0.143 0.000 1.028 83 F CA -0.158 57.743 58.000 -0.165 0.000 1.158 83 F CB 0.604 39.397 39.000 -0.345 0.000 1.023 83 F HN 0.093 nan 8.300 nan 0.000 0.547 84 D N 6.564 126.689 120.400 -0.458 0.000 2.483 84 D HA -0.032 4.518 4.640 -0.150 0.000 0.220 84 D C 0.720 176.843 176.300 -0.295 0.000 1.173 84 D CA -0.127 53.731 54.000 -0.237 0.000 0.964 84 D CB -0.025 40.673 40.800 -0.170 0.000 1.046 84 D HN 0.644 nan 8.370 nan 0.000 0.517 85 W N 2.265 123.588 121.300 0.038 0.000 2.304 85 W HA -0.195 4.376 4.660 -0.149 0.000 0.315 85 W C 2.318 178.926 176.519 0.148 0.000 1.233 85 W CA 1.115 58.590 57.345 0.217 0.000 1.261 85 W CB -0.197 29.455 29.460 0.320 0.000 1.150 85 W HN 0.471 nan 8.180 nan 0.000 0.494 86 E N 0.011 120.389 120.200 0.297 0.000 2.058 86 E HA -0.244 4.016 4.350 -0.150 0.000 0.194 86 E C 2.268 178.962 176.600 0.158 0.000 0.997 86 E CA 1.625 58.134 56.400 0.181 0.000 0.801 86 E CB -0.338 29.410 29.700 0.081 0.000 0.746 86 E HN 0.191 nan 8.360 nan 0.000 0.450 87 A N 0.999 123.864 122.820 0.075 0.000 1.930 87 A HA -0.154 4.076 4.320 -0.150 0.000 0.217 87 A C 1.961 179.607 177.584 0.102 0.000 1.175 87 A CA 1.206 53.289 52.037 0.076 0.000 0.627 87 A CB -0.324 18.668 19.000 -0.014 0.000 0.815 87 A HN 0.208 nan 8.150 nan 0.000 0.443 88 E N -0.073 120.132 120.200 0.008 0.000 2.106 88 E HA -0.096 4.164 4.350 -0.150 0.000 0.192 88 E C 2.190 179.021 176.600 0.385 0.000 0.984 88 E CA 1.262 57.694 56.400 0.054 0.000 0.806 88 E CB -0.465 29.092 29.700 -0.238 0.000 0.750 88 E HN 0.408 nan 8.360 nan 0.000 0.458 89 V N 0.999 121.199 119.914 0.477 0.000 2.323 89 V HA -0.183 3.847 4.120 -0.150 0.000 0.244 89 V C 2.127 178.440 176.094 0.365 0.000 1.041 89 V CA 1.435 64.020 62.300 0.474 0.000 1.025 89 V CB -0.615 31.370 31.823 0.270 0.000 0.656 89 V HN 0.437 nan 8.190 nan 0.000 0.451 90 W N 1.302 122.677 121.300 0.125 0.000 2.321 90 W HA -0.262 4.314 4.660 -0.140 0.000 0.306 90 W C 2.425 178.974 176.519 0.050 0.000 1.217 90 W CA 2.341 59.735 57.345 0.081 0.000 1.257 90 W CB 0.008 29.493 29.460 0.043 0.000 1.145 90 W HN 0.434 nan 8.180 nan 0.000 0.509 91 E N -0.478 119.791 120.200 0.114 0.000 2.077 91 E HA -0.199 4.061 4.350 -0.150 0.000 0.193 91 E C 1.968 178.407 176.600 -0.267 0.000 0.989 91 E CA 2.173 58.477 56.400 -0.159 0.000 0.800 91 E CB -0.334 29.279 29.700 -0.144 0.000 0.746 91 E HN 0.027 nan 8.360 nan 0.000 0.452 92 T N 0.879 115.438 114.554 0.009 0.000 2.788 92 T HA -0.146 4.114 4.350 -0.150 0.000 0.268 92 T C 1.795 176.582 174.700 0.144 0.000 1.044 92 T CA 1.527 63.712 62.100 0.142 0.000 1.139 92 T CB -0.098 69.009 68.868 0.399 0.000 0.867 92 T HN 0.241 nan 8.240 nan 0.000 0.454 93 M N 0.142 119.793 119.600 0.085 0.000 2.236 93 M HA 0.136 4.526 4.480 -0.150 0.000 0.266 93 M C 2.118 178.417 176.300 -0.002 0.000 1.070 93 M CA 1.104 56.459 55.300 0.092 0.000 1.137 93 M CB -0.387 32.282 32.600 0.115 0.000 1.378 93 M HN 0.187 nan 8.290 nan 0.000 0.426 94 L N -0.961 120.138 121.223 -0.208 0.000 2.093 94 L HA -0.214 4.036 4.340 -0.150 0.000 0.208 94 L C 2.307 179.192 176.870 0.025 0.000 1.085 94 L CA 1.404 56.131 54.840 -0.189 0.000 0.755 94 L CB -0.922 40.954 42.059 -0.304 0.000 0.904 94 L HN 0.403 nan 8.230 nan 0.000 0.435 95 H N -0.569 118.479 119.070 -0.037 0.000 2.387 95 H HA -0.147 4.331 4.556 -0.131 0.000 0.299 95 H C 2.153 177.464 175.328 -0.029 0.000 1.099 95 H CA 0.812 56.815 56.048 -0.075 0.000 1.315 95 H CB 0.366 30.122 29.762 -0.011 0.000 1.380 95 H HN 0.276 nan 8.280 nan 0.000 0.513 96 E N 0.812 121.175 120.200 0.271 0.000 2.106 96 E HA -0.105 4.155 4.350 -0.150 0.000 0.192 96 E C 2.425 179.214 176.600 0.314 0.000 0.984 96 E CA 0.388 57.005 56.400 0.362 0.000 0.806 96 E CB -0.172 29.729 29.700 0.335 0.000 0.750 96 E HN 0.508 nan 8.360 nan 0.000 0.458 97 L N 0.325 121.680 121.223 0.219 0.000 2.083 97 L HA -0.139 4.111 4.340 -0.150 0.000 0.209 97 L C 2.788 179.751 176.870 0.156 0.000 1.083 97 L CA 1.110 56.064 54.840 0.190 0.000 0.752 97 L CB -0.319 41.804 42.059 0.107 0.000 0.899 97 L HN 0.060 nan 8.230 nan 0.000 0.433 98 R N -1.004 119.547 120.500 0.086 0.000 2.062 98 R HA -0.144 4.106 4.340 -0.150 0.000 0.229 98 R C 2.510 178.858 176.300 0.080 0.000 1.128 98 R CA 1.084 57.194 56.100 0.017 0.000 0.960 98 R CB -0.143 30.114 30.300 -0.072 0.000 0.855 98 R HN 0.356 nan 8.270 nan 0.000 0.432 99 H N -0.709 118.473 119.070 0.187 0.000 2.352 99 H HA -0.174 4.367 4.556 -0.025 0.000 0.299 99 H C 2.033 177.533 175.328 0.287 0.000 1.097 99 H CA 1.955 58.142 56.048 0.231 0.000 1.311 99 H CB -0.591 29.352 29.762 0.301 0.000 1.377 99 H HN 0.402 nan 8.280 nan 0.000 0.504 100 H N 0.584 119.823 119.070 0.282 0.000 2.290 100 H HA -0.116 4.346 4.556 -0.157 0.000 0.298 100 H C 2.309 177.657 175.328 0.034 0.000 1.087 100 H CA 1.615 57.687 56.048 0.040 0.000 1.291 100 H CB -0.522 29.192 29.762 -0.080 0.000 1.369 100 H HN 0.212 nan 8.280 nan 0.000 0.492 101 L N 0.883 122.071 121.223 -0.059 0.000 2.042 101 L HA -0.150 4.100 4.340 -0.150 0.000 0.210 101 L C 2.026 178.841 176.870 -0.091 0.000 1.076 101 L CA 1.957 56.709 54.840 -0.147 0.000 0.749 101 L CB -0.679 41.333 42.059 -0.077 0.000 0.893 101 L HN 0.329 nan 8.230 nan 0.000 0.432 102 E N -0.238 119.964 120.200 0.003 0.000 2.077 102 E HA -0.201 4.059 4.350 -0.150 0.000 0.193 102 E C 2.328 178.945 176.600 0.027 0.000 0.989 102 E CA 1.559 57.977 56.400 0.030 0.000 0.800 102 E CB -0.448 29.308 29.700 0.093 0.000 0.746 102 E HN 0.768 nan 8.360 nan 0.000 0.452 103 S N 0.803 116.535 115.700 0.053 0.000 2.387 103 S HA -0.050 4.330 4.470 -0.150 0.000 0.226 103 S C 2.194 176.780 174.600 -0.024 0.000 1.026 103 S CA 0.503 58.736 58.200 0.055 0.000 0.972 103 S CB -0.499 62.797 63.200 0.158 0.000 0.814 103 S HN 0.173 nan 8.310 nan 0.000 0.477 104 L N 0.957 122.105 121.223 -0.125 0.000 2.275 104 L HA 0.082 4.332 4.340 -0.150 0.000 0.215 104 L C 2.729 179.551 176.870 -0.081 0.000 1.119 104 L CA 1.001 55.753 54.840 -0.146 0.000 0.790 104 L CB -0.551 41.347 42.059 -0.270 0.000 0.919 104 L HN 0.517 nan 8.230 nan 0.000 0.443 105 A N -0.745 122.038 122.820 -0.062 0.000 2.307 105 A HA 0.382 4.612 4.320 -0.150 0.000 0.218 105 A C 1.628 179.201 177.584 -0.018 0.000 1.228 105 A CA 0.661 52.674 52.037 -0.039 0.000 0.857 105 A CB -0.159 18.819 19.000 -0.037 0.000 0.897 105 A HN 0.485 nan 8.150 nan 0.000 0.495 106 G N -0.552 108.242 108.800 -0.010 0.000 2.179 106 G HA2 -0.245 3.625 3.960 -0.150 0.000 0.220 106 G HA3 -0.245 3.625 3.960 -0.150 0.000 0.220 106 G C 0.339 175.246 174.900 0.012 0.000 0.990 106 G CA 0.154 45.255 45.100 0.002 0.000 0.646 106 G HN 0.802 nan 8.290 nan 0.000 0.517 107 R N 0.931 121.443 120.500 0.020 0.000 2.623 107 R HA 0.311 4.561 4.340 -0.150 0.000 0.271 107 R C -0.295 176.023 176.300 0.030 0.000 1.043 107 R CA -0.045 56.072 56.100 0.028 0.000 1.083 107 R CB 0.251 30.578 30.300 0.046 0.000 0.974 107 R HN 0.103 nan 8.270 nan 0.000 0.436 108 D N 2.128 122.540 120.400 0.020 0.000 2.424 108 D HA -0.027 4.523 4.640 -0.150 0.000 0.244 108 D C 0.328 176.634 176.300 0.010 0.000 1.134 108 D CA -0.073 53.935 54.000 0.013 0.000 0.881 108 D CB 0.990 41.793 40.800 0.005 0.000 1.191 108 D HN 0.492 nan 8.370 nan 0.000 0.445 109 D N 2.771 123.176 120.400 0.009 0.000 2.123 109 D HA -0.144 4.406 4.640 -0.150 0.000 0.196 109 D C 2.063 178.344 176.300 -0.031 0.000 0.992 109 D CA 0.815 54.811 54.000 -0.007 0.000 0.833 109 D CB 0.103 40.901 40.800 -0.003 0.000 0.954 109 D HN 0.456 nan 8.370 nan 0.000 0.455 110 L N 0.347 121.556 121.223 -0.024 0.000 2.083 110 L HA -0.159 4.091 4.340 -0.150 0.000 0.209 110 L C 2.551 179.402 176.870 -0.033 0.000 1.083 110 L CA 0.588 55.410 54.840 -0.031 0.000 0.752 110 L CB -0.411 41.634 42.059 -0.023 0.000 0.899 110 L HN -0.043 nan 8.230 nan 0.000 0.433 111 V N -0.258 119.644 119.914 -0.020 0.000 2.261 111 V HA -0.351 3.679 4.120 -0.150 0.000 0.246 111 V C 2.498 178.578 176.094 -0.023 0.000 1.047 111 V CA 2.112 64.404 62.300 -0.013 0.000 1.015 111 V CB -0.660 31.166 31.823 0.004 0.000 0.642 111 V HN 0.548 nan 8.190 nan 0.000 0.446 112 Q N -0.176 119.602 119.800 -0.037 0.000 2.045 112 Q HA -0.289 3.961 4.340 -0.150 0.000 0.206 112 Q C 2.272 178.171 176.000 -0.169 0.000 0.991 112 Q CA 2.188 57.926 55.803 -0.108 0.000 0.851 112 Q CB -0.156 28.500 28.738 -0.138 0.000 0.911 112 Q HN 0.607 nan 8.270 nan 0.000 0.418 113 E N 0.858 120.978 120.200 -0.132 0.000 2.085 113 E HA -0.187 4.073 4.350 -0.150 0.000 0.194 113 E C 1.790 178.341 176.600 -0.082 0.000 0.994 113 E CA 1.218 57.545 56.400 -0.120 0.000 0.801 113 E CB -0.336 29.308 29.700 -0.094 0.000 0.743 113 E HN 0.496 nan 8.360 nan 0.000 0.453 114 D N 0.580 120.945 120.400 -0.059 0.000 2.104 114 D HA -0.126 4.424 4.640 -0.150 0.000 0.194 114 D C 2.252 178.539 176.300 -0.022 0.000 0.994 114 D CA 0.701 54.676 54.000 -0.041 0.000 0.830 114 D CB -0.218 40.562 40.800 -0.033 0.000 0.959 114 D HN 0.170 nan 8.370 nan 0.000 0.452 115 L N 0.419 121.638 121.223 -0.007 0.000 2.046 115 L HA -0.134 4.116 4.340 -0.150 0.000 0.208 115 L C 2.682 179.584 176.870 0.052 0.000 1.077 115 L CA 1.033 55.897 54.840 0.040 0.000 0.747 115 L CB -0.286 41.839 42.059 0.111 0.000 0.896 115 L HN -0.051 nan 8.230 nan 0.000 0.432 116 R N -0.298 120.200 120.500 -0.004 0.000 2.091 116 R HA -0.195 4.055 4.340 -0.150 0.000 0.238 116 R C 2.443 178.766 176.300 0.038 0.000 1.136 116 R CA 1.477 57.587 56.100 0.016 0.000 0.959 116 R CB -0.340 29.904 30.300 -0.094 0.000 0.856 116 R HN 0.285 nan 8.270 nan 0.000 0.437 117 R N 0.744 121.247 120.500 0.005 0.000 2.081 117 R HA -0.158 4.092 4.340 -0.150 0.000 0.235 117 R C 2.273 178.614 176.300 0.069 0.000 1.131 117 R CA 1.312 57.420 56.100 0.013 0.000 0.960 117 R CB -0.296 29.984 30.300 -0.033 0.000 0.856 117 R HN 0.115 nan 8.270 nan 0.000 0.436 118 L N 1.191 122.452 121.223 0.062 0.000 1.994 118 L HA -0.170 4.080 4.340 -0.150 0.000 0.208 118 L C 1.678 178.649 176.870 0.167 0.000 1.071 118 L CA 2.291 57.202 54.840 0.118 0.000 0.745 118 L CB -0.808 41.294 42.059 0.072 0.000 0.892 118 L HN 0.178 nan 8.230 nan 0.000 0.431 119 D N -0.701 119.766 120.400 0.111 0.000 2.104 119 D HA -0.208 4.342 4.640 -0.150 0.000 0.194 119 D C 2.106 178.484 176.300 0.130 0.000 0.994 119 D CA 1.579 55.644 54.000 0.107 0.000 0.830 119 D CB -0.072 40.779 40.800 0.084 0.000 0.959 119 D HN 0.488 nan 8.370 nan 0.000 0.452 120 A N -0.564 122.335 122.820 0.132 0.000 1.898 120 A HA -0.105 4.125 4.320 -0.150 0.000 0.216 120 A C 2.141 179.795 177.584 0.116 0.000 1.181 120 A CA 1.187 53.293 52.037 0.114 0.000 0.620 120 A CB -1.100 17.957 19.000 0.094 0.000 0.819 120 A HN 0.416 nan 8.150 nan 0.000 0.442 121 F N 0.727 120.680 119.950 0.005 0.000 2.102 121 F HA -0.156 4.274 4.527 -0.160 0.000 0.298 121 F C 2.334 178.141 175.800 0.012 0.000 1.105 121 F CA 2.017 60.014 58.000 -0.005 0.000 1.239 121 F CB -0.329 38.662 39.000 -0.015 0.000 0.991 121 F HN 0.224 nan 8.300 nan 0.000 0.474 122 R N 0.432 120.917 120.500 -0.026 0.000 2.073 122 R HA -0.143 4.107 4.340 -0.150 0.000 0.234 122 R C 2.384 178.615 176.300 -0.114 0.000 1.134 122 R CA 1.724 57.759 56.100 -0.109 0.000 0.952 122 R CB -0.295 30.029 30.300 0.039 0.000 0.850 122 R HN 0.264 nan 8.270 nan 0.000 0.433 123 R N -0.612 119.870 120.500 -0.029 0.000 2.189 123 R HA -0.033 4.217 4.340 -0.150 0.000 0.223 123 R C 2.196 178.472 176.300 -0.040 0.000 1.092 123 R CA 0.937 57.030 56.100 -0.011 0.000 0.989 123 R CB -0.225 30.095 30.300 0.034 0.000 0.876 123 R HN 0.388 nan 8.270 nan 0.000 0.457 124 G N 0.716 109.463 108.800 -0.088 0.000 2.443 124 G HA2 0.098 3.968 3.960 -0.150 0.000 0.219 124 G HA3 0.098 3.968 3.960 -0.150 0.000 0.219 124 G C 0.637 175.464 174.900 -0.121 0.000 1.131 124 G CA 0.504 45.557 45.100 -0.078 0.000 0.775 124 G HN 0.575 nan 8.290 nan 0.000 0.547 125 G N -0.341 108.339 108.800 -0.201 0.000 2.781 125 G HA2 0.010 3.880 3.960 -0.150 0.000 0.683 125 G HA3 0.010 3.880 3.960 -0.150 0.000 0.683 125 G C -2.252 172.521 174.900 -0.211 0.000 1.390 125 G CA -0.490 44.507 45.100 -0.172 0.000 0.850 125 G HN 0.394 nan 8.290 nan 0.000 0.557 126 P HA 0.368 nan 4.420 nan 0.000 0.269 126 P C 1.123 178.382 177.300 -0.069 0.000 1.211 126 P CA 0.445 63.482 63.100 -0.104 0.000 0.781 126 P CB 0.314 31.982 31.700 -0.053 0.000 0.877 127 S N 0.000 115.681 115.700 -0.032 0.000 2.498 127 S HA 0.000 4.380 4.470 -0.150 0.000 0.327 127 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 127 S CB 0.000 63.206 63.200 0.011 0.000 0.593 127 S HN 0.000 nan 8.310 nan 0.000 0.517