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 3ilm_1_D DATA FIRST_RESID 20 DATA SEQUENCE SDAHVLKSRL EWGEPAFTIL DVRDRSTYND GHIXGAXAXP IEDLVDRASS DATA SEQUENCE SLEKSRDIYV YGAGDEQTSQ AVNLLRSAGF EHVSELKGGL AAWKAIGGPT DATA SEQUENCE EGIIXXXXXX XXXXXXVVSR XQNHLENQKK EVLEHHH 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 20 S HA 0.000 nan 4.470 nan 0.000 0.327 20 S C 0.000 174.679 174.600 0.131 0.000 1.055 20 S CA 0.000 58.304 58.200 0.173 0.000 1.107 20 S CB 0.000 63.394 63.200 0.323 0.000 0.593 21 D N 0.504 120.970 120.400 0.110 0.000 2.210 21 D HA 0.686 5.326 4.640 -0.000 0.000 0.249 21 D C 1.016 177.368 176.300 0.087 0.000 1.062 21 D CA -0.024 54.041 54.000 0.107 0.000 0.891 21 D CB 1.337 42.212 40.800 0.125 0.000 1.186 21 D HN 0.565 nan 8.370 nan 0.000 0.432 22 A N 2.676 125.542 122.820 0.077 0.000 1.978 22 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 22 A C 1.647 179.207 177.584 -0.040 0.000 1.170 22 A CA 1.562 53.633 52.037 0.057 0.000 0.636 22 A CB -0.916 18.081 19.000 -0.005 0.000 0.810 22 A HN 0.826 nan 8.150 nan 0.000 0.448 23 H N -0.962 118.084 119.070 -0.041 0.000 2.387 23 H HA -0.078 4.478 4.556 -0.000 0.000 0.299 23 H C 2.013 177.315 175.328 -0.043 0.000 1.099 23 H CA 1.722 57.730 56.048 -0.066 0.000 1.315 23 H CB -0.098 29.634 29.762 -0.049 0.000 1.380 23 H HN 0.294 nan 8.280 nan 0.000 0.513 24 V N 0.140 120.107 119.914 0.087 0.000 2.379 24 V HA -0.166 3.954 4.120 -0.000 0.000 0.245 24 V C 2.266 178.304 176.094 -0.093 0.000 1.044 24 V CA 1.258 63.565 62.300 0.012 0.000 1.036 24 V CB -0.492 31.341 31.823 0.017 0.000 0.664 24 V HN 0.264 nan 8.190 nan 0.000 0.453 25 L N 0.498 121.626 121.223 -0.159 0.000 2.141 25 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 25 L C 2.372 179.227 176.870 -0.025 0.000 1.094 25 L CA 2.013 56.655 54.840 -0.331 0.000 0.763 25 L CB -0.743 41.108 42.059 -0.347 0.000 0.908 25 L HN 0.263 nan 8.230 nan 0.000 0.437 26 K N -1.511 118.966 120.400 0.128 0.000 2.148 26 K HA -0.124 4.196 4.320 -0.000 0.000 0.204 26 K C 2.146 178.788 176.600 0.070 0.000 1.050 26 K CA 1.384 57.713 56.287 0.070 0.000 0.942 26 K CB -0.053 32.277 32.500 -0.282 0.000 0.724 26 K HN 0.293 nan 8.250 nan 0.000 0.446 27 S N 0.232 115.978 115.700 0.075 0.000 2.406 27 S HA 0.000 4.470 4.470 -0.000 0.000 0.228 27 S C 1.747 176.448 174.600 0.169 0.000 1.020 27 S CA 0.518 58.832 58.200 0.190 0.000 0.965 27 S CB -0.050 63.238 63.200 0.146 0.000 0.798 27 S HN 0.281 nan 8.310 nan 0.000 0.488 28 R N 1.198 121.694 120.500 -0.007 0.000 2.070 28 R HA 0.027 4.367 4.340 -0.000 0.000 0.233 28 R C 2.213 178.606 176.300 0.156 0.000 1.137 28 R CA 1.039 57.103 56.100 -0.060 0.000 0.945 28 R CB -1.264 28.618 30.300 -0.697 0.000 0.845 28 R HN 0.401 nan 8.270 nan 0.000 0.430 29 L N 0.781 122.087 121.223 0.138 0.000 2.083 29 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 29 L C 2.312 179.250 176.870 0.113 0.000 1.083 29 L CA 1.442 56.436 54.840 0.257 0.000 0.752 29 L CB -0.238 41.979 42.059 0.263 0.000 0.899 29 L HN 0.284 nan 8.230 nan 0.000 0.433 30 E N -1.427 118.784 120.200 0.018 0.000 2.086 30 E HA -0.162 4.188 4.350 -0.000 0.000 0.190 30 E C 1.629 178.001 176.600 -0.380 0.000 0.975 30 E CA 1.389 57.625 56.400 -0.273 0.000 0.813 30 E CB 0.036 29.466 29.700 -0.450 0.000 0.768 30 E HN 0.537 nan 8.360 nan 0.000 0.457 31 W N 0.172 121.511 121.300 0.064 0.000 2.773 31 W HA 0.306 4.966 4.660 -0.000 0.000 0.297 31 W C 0.974 177.539 176.519 0.077 0.000 1.050 31 W CA -0.280 57.100 57.345 0.058 0.000 1.467 31 W CB 0.263 29.745 29.460 0.036 0.000 0.977 31 W HN -0.090 nan 8.180 nan 0.000 0.573 32 G N 0.993 109.982 108.800 0.315 0.000 2.547 32 G HA2 0.391 4.351 3.960 -0.000 0.000 0.291 32 G HA3 0.391 4.351 3.960 -0.000 0.000 0.291 32 G C -0.516 174.536 174.900 0.253 0.000 1.211 32 G CA -0.560 44.700 45.100 0.267 0.000 0.950 32 G HN -0.014 nan 8.290 nan 0.000 0.504 33 E N 0.587 120.920 120.200 0.220 0.000 2.390 33 E HA 0.158 4.508 4.350 -0.000 0.000 0.261 33 E C -1.779 174.927 176.600 0.176 0.000 1.076 33 E CA -1.144 55.354 56.400 0.163 0.000 0.905 33 E CB 1.008 30.784 29.700 0.126 0.000 0.984 33 E HN 0.255 nan 8.360 nan 0.000 0.427 34 P HA 0.055 nan 4.420 nan 0.000 0.226 34 P C -0.904 176.308 177.300 -0.146 0.000 1.783 34 P CA 0.242 63.264 63.100 -0.130 0.000 0.980 34 P CB -0.067 31.570 31.700 -0.104 0.000 1.967 35 A N 1.980 124.784 122.820 -0.027 0.000 2.676 35 A HA 0.521 4.841 4.320 -0.000 0.000 0.297 35 A C -0.046 177.622 177.584 0.140 0.000 1.132 35 A CA -0.537 51.526 52.037 0.045 0.000 0.972 35 A CB -0.422 18.645 19.000 0.111 0.000 1.197 35 A HN 0.412 nan 8.150 nan 0.000 0.524 36 F N -3.648 116.356 119.950 0.090 0.000 2.692 36 F HA 0.891 5.418 4.527 -0.000 0.000 0.320 36 F C -0.601 175.260 175.800 0.102 0.000 1.123 36 F CA -1.010 57.065 58.000 0.125 0.000 0.961 36 F CB 1.073 40.249 39.000 0.294 0.000 1.383 36 F HN -0.229 nan 8.300 nan 0.000 0.483 37 T N 1.960 116.661 114.554 0.246 0.000 3.032 37 T HA 0.568 4.918 4.350 -0.000 0.000 0.312 37 T C -0.956 173.900 174.700 0.261 0.000 1.078 37 T CA -0.423 61.739 62.100 0.103 0.000 1.028 37 T CB 1.534 70.390 68.868 -0.020 0.000 1.091 37 T HN 0.611 nan 8.240 nan 0.000 0.457 38 I N 3.342 124.058 120.570 0.243 0.000 2.359 38 I HA 0.438 4.608 4.170 -0.000 0.000 0.294 38 I C -1.027 175.143 176.117 0.089 0.000 0.987 38 I CA -1.004 60.442 61.300 0.244 0.000 1.225 38 I CB 1.248 39.403 38.000 0.260 0.000 1.366 38 I HN 0.231 nan 8.210 nan 0.000 0.466 39 L N 5.686 126.911 121.223 0.003 0.000 2.319 39 L HA 0.352 4.692 4.340 -0.000 0.000 0.281 39 L C -0.168 176.473 176.870 -0.382 0.000 1.005 39 L CA -0.357 54.393 54.840 -0.151 0.000 0.828 39 L CB 1.056 43.011 42.059 -0.173 0.000 1.227 39 L HN 0.466 nan 8.230 nan 0.000 0.415 40 D N 2.804 122.940 120.400 -0.440 0.000 2.339 40 D HA 0.070 4.710 4.640 -0.000 0.000 0.241 40 D C 0.460 176.514 176.300 -0.409 0.000 1.183 40 D CA 0.062 53.612 54.000 -0.750 0.000 0.859 40 D CB 1.755 42.425 40.800 -0.216 0.000 1.067 40 D HN 0.268 nan 8.370 nan 0.000 0.484 41 V N 4.935 124.615 119.914 -0.389 0.000 3.633 41 V HA 0.065 4.185 4.120 -0.000 0.000 0.283 41 V C 1.189 177.205 176.094 -0.130 0.000 1.305 41 V CA 0.345 62.518 62.300 -0.211 0.000 1.153 41 V CB -0.446 31.279 31.823 -0.164 0.000 0.950 41 V HN 0.389 nan 8.190 nan 0.000 0.432 42 R N 0.252 120.687 120.500 -0.108 0.000 2.668 42 R HA 0.189 4.529 4.340 -0.000 0.000 0.268 42 R C 0.392 176.680 176.300 -0.020 0.000 1.232 42 R CA -0.454 55.630 56.100 -0.027 0.000 1.166 42 R CB 0.090 30.412 30.300 0.036 0.000 1.179 42 R HN 0.174 nan 8.270 nan 0.000 0.606 43 D N 0.344 120.750 120.400 0.010 0.000 2.455 43 D HA -0.043 4.597 4.640 -0.000 0.000 0.241 43 D C 1.020 177.339 176.300 0.031 0.000 1.138 43 D CA 0.318 54.324 54.000 0.010 0.000 0.877 43 D CB 0.866 41.679 40.800 0.023 0.000 1.187 43 D HN 0.297 nan 8.370 nan 0.000 0.451 44 R N 1.458 121.958 120.500 0.000 0.000 2.096 44 R HA -0.218 4.122 4.340 -0.000 0.000 0.240 44 R C 2.368 178.729 176.300 0.101 0.000 1.139 44 R CA 2.308 58.414 56.100 0.010 0.000 0.952 44 R CB -0.225 30.054 30.300 -0.035 0.000 0.854 44 R HN 0.532 nan 8.270 nan 0.000 0.436 45 S N -1.274 114.468 115.700 0.070 0.000 2.383 45 S HA -0.169 4.301 4.470 -0.000 0.000 0.229 45 S C 1.885 176.545 174.600 0.100 0.000 1.030 45 S CA 1.756 60.004 58.200 0.079 0.000 1.002 45 S CB -0.670 62.560 63.200 0.050 0.000 0.829 45 S HN 0.391 nan 8.310 nan 0.000 0.467 46 T N 0.872 115.489 114.554 0.104 0.000 2.770 46 T HA -0.043 4.307 4.350 -0.000 0.000 0.263 46 T C 1.433 176.224 174.700 0.152 0.000 1.039 46 T CA 1.298 63.463 62.100 0.108 0.000 1.142 46 T CB -0.707 68.220 68.868 0.098 0.000 0.868 46 T HN 0.547 nan 8.240 nan 0.000 0.435 47 Y N 3.131 123.460 120.300 0.048 0.000 2.069 47 Y HA -0.287 4.263 4.550 -0.000 0.000 0.278 47 Y C 2.131 178.128 175.900 0.162 0.000 1.175 47 Y CA 1.641 59.778 58.100 0.061 0.000 1.134 47 Y CB -0.577 37.841 38.460 -0.070 0.000 0.965 47 Y HN 0.097 nan 8.280 nan 0.000 0.498 48 N N 0.453 119.294 118.700 0.234 0.000 2.364 48 N HA -0.157 4.583 4.740 -0.000 0.000 0.183 48 N C 0.968 176.524 175.510 0.077 0.000 1.022 48 N CA 1.530 54.674 53.050 0.157 0.000 0.883 48 N CB -0.375 38.210 38.487 0.164 0.000 0.965 48 N HN 0.550 nan 8.380 nan 0.000 0.438 49 D N -0.550 119.887 120.400 0.063 0.000 2.348 49 D HA 0.166 4.806 4.640 -0.000 0.000 0.211 49 D C 0.666 176.962 176.300 -0.005 0.000 0.998 49 D CA 0.527 54.545 54.000 0.029 0.000 0.873 49 D CB 0.591 41.412 40.800 0.036 0.000 0.925 49 D HN 0.204 nan 8.370 nan 0.000 0.524 50 G N 1.024 109.814 108.800 -0.017 0.000 2.093 50 G HA2 0.313 4.273 3.960 -0.000 0.000 0.298 50 G HA3 0.313 4.273 3.960 -0.000 0.000 0.298 50 G C -1.189 173.674 174.900 -0.062 0.000 1.713 50 G CA -0.910 44.138 45.100 -0.086 0.000 0.907 50 G HN 0.183 nan 8.290 nan 0.000 0.702 51 H N 1.198 120.149 119.070 -0.197 0.000 3.017 51 H HA 0.607 5.163 4.556 -0.000 0.000 0.346 51 H C -0.505 174.717 175.328 -0.176 0.000 1.286 51 H CA -0.919 55.021 56.048 -0.179 0.000 1.120 51 H CB 1.301 30.796 29.762 -0.445 0.000 1.860 51 H HN 0.433 nan 8.280 nan 0.000 0.542 60 I N 0.506 121.034 120.570 -0.070 0.000 2.113 60 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 60 I C 2.293 178.385 176.117 -0.040 0.000 1.057 60 I CA 2.439 63.706 61.300 -0.054 0.000 1.314 60 I CB -1.537 36.439 38.000 -0.039 0.000 1.022 60 I HN 0.608 nan 8.210 nan 0.000 0.408 61 E N 0.958 121.137 120.200 -0.034 0.000 2.169 61 E HA -0.283 4.067 4.350 -0.000 0.000 0.202 61 E C 1.678 178.264 176.600 -0.025 0.000 1.016 61 E CA 2.175 58.560 56.400 -0.025 0.000 0.817 61 E CB -1.035 28.652 29.700 -0.023 0.000 0.736 61 E HN 0.800 nan 8.360 nan 0.000 0.462 62 D N -1.413 118.966 120.400 -0.035 0.000 2.479 62 D HA 0.143 4.783 4.640 -0.000 0.000 0.218 62 D C 1.653 177.931 176.300 -0.037 0.000 1.177 62 D CA -0.033 53.948 54.000 -0.031 0.000 0.830 62 D CB 0.576 41.355 40.800 -0.035 0.000 1.014 62 D HN 0.299 nan 8.370 nan 0.000 0.503 63 L N 1.302 122.497 121.223 -0.047 0.000 1.990 63 L HA -0.171 4.169 4.340 -0.000 0.000 0.213 63 L C 2.153 179.002 176.870 -0.034 0.000 1.072 63 L CA 1.740 56.543 54.840 -0.061 0.000 0.755 63 L CB -0.667 41.350 42.059 -0.070 0.000 0.889 63 L HN 0.010 nan 8.230 nan 0.000 0.432 64 V N -0.781 119.134 119.914 0.001 0.000 2.548 64 V HA -0.192 3.928 4.120 -0.000 0.000 0.249 64 V C 2.029 178.160 176.094 0.062 0.000 1.055 64 V CA 2.098 64.430 62.300 0.053 0.000 1.065 64 V CB -0.557 31.300 31.823 0.057 0.000 0.681 64 V HN 0.556 nan 8.190 nan 0.000 0.462 65 D N 0.340 120.757 120.400 0.029 0.000 2.091 65 D HA -0.132 4.508 4.640 -0.000 0.000 0.199 65 D C 2.280 178.599 176.300 0.032 0.000 0.980 65 D CA 1.502 55.521 54.000 0.031 0.000 0.831 65 D CB -0.407 40.402 40.800 0.016 0.000 0.987 65 D HN 0.337 nan 8.370 nan 0.000 0.460 66 R N 1.378 121.881 120.500 0.005 0.000 2.103 66 R HA -0.077 4.263 4.340 -0.000 0.000 0.242 66 R C 1.868 178.160 176.300 -0.015 0.000 1.142 66 R CA 1.820 57.913 56.100 -0.012 0.000 0.960 66 R CB -0.833 29.438 30.300 -0.049 0.000 0.858 66 R HN 0.128 nan 8.270 nan 0.000 0.439 67 A N -0.572 122.238 122.820 -0.016 0.000 1.874 67 A HA -0.081 4.239 4.320 -0.000 0.000 0.214 67 A C 2.143 179.817 177.584 0.150 0.000 1.189 67 A CA 1.607 53.624 52.037 -0.034 0.000 0.615 67 A CB -0.796 18.094 19.000 -0.183 0.000 0.830 67 A HN 0.536 nan 8.150 nan 0.000 0.443 68 S N 0.746 116.592 115.700 0.242 0.000 2.419 68 S HA -0.140 4.330 4.470 -0.000 0.000 0.233 68 S C 1.861 176.480 174.600 0.032 0.000 1.016 68 S CA 1.559 59.854 58.200 0.157 0.000 0.974 68 S CB -0.692 62.552 63.200 0.074 0.000 0.786 68 S HN 0.858 nan 8.310 nan 0.000 0.492 69 S N 0.416 116.155 115.700 0.065 0.000 2.558 69 S HA 0.230 4.700 4.470 -0.000 0.000 0.217 69 S C 1.567 176.234 174.600 0.112 0.000 0.975 69 S CA 0.417 58.703 58.200 0.142 0.000 0.912 69 S CB 0.082 63.362 63.200 0.133 0.000 0.776 69 S HN 0.494 nan 8.310 nan 0.000 0.526 70 S N -0.160 115.495 115.700 -0.076 0.000 2.665 70 S HA 0.444 4.914 4.470 -0.000 0.000 0.240 70 S C 0.100 174.504 174.600 -0.325 0.000 1.081 70 S CA -0.262 57.873 58.200 -0.108 0.000 0.887 70 S CB -0.124 63.055 63.200 -0.035 0.000 0.805 70 S HN 0.272 nan 8.310 nan 0.000 0.486 71 L N 2.212 123.184 121.223 -0.418 0.000 2.319 71 L HA 0.670 5.010 4.340 -0.000 0.000 0.267 71 L C -0.143 176.487 176.870 -0.400 0.000 1.011 71 L CA -0.700 53.953 54.840 -0.311 0.000 0.818 71 L CB 1.248 43.249 42.059 -0.097 0.000 1.316 71 L HN 0.173 nan 8.230 nan 0.000 0.432 72 E N 0.823 120.976 120.200 -0.078 0.000 2.354 72 E HA 0.121 4.471 4.350 -0.000 0.000 0.269 72 E C 0.541 177.229 176.600 0.146 0.000 1.036 72 E CA 0.086 56.532 56.400 0.077 0.000 0.876 72 E CB 0.736 30.496 29.700 0.101 0.000 1.009 72 E HN 0.244 nan 8.360 nan 0.000 0.416 73 K N 1.485 121.896 120.400 0.019 0.000 2.442 73 K HA -0.055 4.265 4.320 -0.000 0.000 0.198 73 K C 1.014 177.714 176.600 0.166 0.000 1.042 73 K CA 0.981 57.227 56.287 -0.068 0.000 0.958 73 K CB 0.019 32.347 32.500 -0.285 0.000 0.766 73 K HN 0.467 nan 8.250 nan 0.000 0.474 74 S N 0.203 115.990 115.700 0.145 0.000 2.557 74 S HA 0.120 4.590 4.470 -0.000 0.000 0.223 74 S C 0.616 175.229 174.600 0.020 0.000 0.969 74 S CA -0.590 57.693 58.200 0.139 0.000 0.927 74 S CB 0.086 63.318 63.200 0.052 0.000 0.806 74 S HN 0.040 nan 8.310 nan 0.000 0.489 75 R N 2.620 123.178 120.500 0.097 0.000 2.442 75 R HA 0.224 4.564 4.340 -0.000 0.000 0.291 75 R C -1.309 175.006 176.300 0.025 0.000 1.069 75 R CA -0.092 56.031 56.100 0.038 0.000 1.022 75 R CB -0.270 30.059 30.300 0.049 0.000 0.976 75 R HN 0.091 nan 8.270 nan 0.000 0.443 76 D N 4.260 124.652 120.400 -0.014 0.000 2.401 76 D HA 0.139 4.779 4.640 -0.000 0.000 0.254 76 D C -0.228 176.041 176.300 -0.053 0.000 1.192 76 D CA 0.687 54.666 54.000 -0.036 0.000 0.885 76 D CB 0.316 41.132 40.800 0.026 0.000 1.147 76 D HN 0.405 nan 8.370 nan 0.000 0.478 77 I N 2.492 122.955 120.570 -0.178 0.000 2.545 77 I HA 0.264 4.434 4.170 -0.000 0.000 0.292 77 I C -0.939 174.989 176.117 -0.315 0.000 1.040 77 I CA -0.981 60.221 61.300 -0.164 0.000 1.068 77 I CB 1.392 39.288 38.000 -0.174 0.000 1.251 77 I HN 0.199 nan 8.210 nan 0.000 0.424 78 Y N 4.979 125.323 120.300 0.073 0.000 2.335 78 Y HA 0.585 5.135 4.550 -0.000 0.000 0.338 78 Y C -0.148 175.789 175.900 0.061 0.000 0.977 78 Y CA -0.762 57.381 58.100 0.072 0.000 1.114 78 Y CB 1.829 40.339 38.460 0.082 0.000 1.182 78 Y HN 0.130 nan 8.280 nan 0.000 0.463 79 V N 4.499 124.516 119.914 0.172 0.000 2.715 79 V HA 0.547 4.667 4.120 -0.000 0.000 0.310 79 V C -1.225 174.978 176.094 0.182 0.000 1.054 79 V CA -1.159 61.189 62.300 0.081 0.000 0.928 79 V CB 1.729 33.544 31.823 -0.013 0.000 1.007 79 V HN 0.635 nan 8.190 nan 0.000 0.437 80 Y N 1.230 121.542 120.300 0.020 0.000 2.442 80 Y HA 0.881 5.431 4.550 -0.000 0.000 0.330 80 Y C -0.188 175.722 175.900 0.016 0.000 1.100 80 Y CA -0.511 57.601 58.100 0.019 0.000 1.034 80 Y CB 1.324 39.787 38.460 0.006 0.000 1.285 80 Y HN 0.771 nan 8.280 nan 0.000 0.440 81 G N 0.891 109.770 108.800 0.131 0.000 3.119 81 G HA2 0.564 4.524 3.960 -0.000 0.000 0.206 81 G HA3 0.564 4.524 3.960 -0.000 0.000 0.206 81 G C 0.252 175.232 174.900 0.133 0.000 1.313 81 G CA -0.703 44.432 45.100 0.057 0.000 1.010 81 G HN 1.095 nan 8.290 nan 0.000 0.578 82 A N -1.335 121.534 122.820 0.082 0.000 1.897 82 A HA 0.487 4.807 4.320 -0.000 0.000 0.215 82 A C 1.375 179.005 177.584 0.076 0.000 1.181 82 A CA 1.887 53.974 52.037 0.084 0.000 0.620 82 A CB -0.694 18.339 19.000 0.056 0.000 0.821 82 A HN 1.324 nan 8.150 nan 0.000 0.443 83 G N -3.454 105.384 108.800 0.063 0.000 3.042 83 G HA2 0.424 4.384 3.960 -0.000 0.000 0.278 83 G HA3 0.424 4.384 3.960 -0.000 0.000 0.278 83 G C 0.288 175.223 174.900 0.058 0.000 1.371 83 G CA 0.695 45.828 45.100 0.055 0.000 1.009 83 G HN 0.214 nan 8.290 nan 0.000 0.523 84 D N -1.188 119.242 120.400 0.050 0.000 2.183 84 D HA -0.049 4.591 4.640 -0.000 0.000 0.203 84 D C 1.779 178.103 176.300 0.040 0.000 0.969 84 D CA 1.622 55.652 54.000 0.050 0.000 0.842 84 D CB -0.192 40.634 40.800 0.044 0.000 0.957 84 D HN 0.613 nan 8.370 nan 0.000 0.484 85 E N -0.366 119.854 120.200 0.033 0.000 2.031 85 E HA -0.284 4.066 4.350 -0.000 0.000 0.193 85 E C 2.338 178.952 176.600 0.022 0.000 0.994 85 E CA 1.368 57.783 56.400 0.025 0.000 0.800 85 E CB -0.147 29.566 29.700 0.021 0.000 0.752 85 E HN 0.624 nan 8.360 nan 0.000 0.447 86 Q N -0.368 119.446 119.800 0.023 0.000 2.170 86 Q HA -0.128 4.211 4.340 -0.000 0.000 0.203 86 Q C 1.949 177.957 176.000 0.014 0.000 0.976 86 Q CA 1.871 57.683 55.803 0.015 0.000 0.858 86 Q CB 0.079 28.826 28.738 0.015 0.000 0.907 86 Q HN 0.277 nan 8.270 nan 0.000 0.433 87 T N 0.104 114.676 114.554 0.030 0.000 2.737 87 T HA -0.147 4.202 4.350 -0.000 0.000 0.265 87 T C 1.958 176.673 174.700 0.026 0.000 1.038 87 T CA 1.556 63.678 62.100 0.036 0.000 1.144 87 T CB -0.302 68.609 68.868 0.072 0.000 0.866 87 T HN 0.504 nan 8.240 nan 0.000 0.434 88 S N 1.318 117.035 115.700 0.028 0.000 2.428 88 S HA -0.118 4.352 4.470 -0.000 0.000 0.230 88 S C 2.113 176.720 174.600 0.012 0.000 1.014 88 S CA 0.941 59.154 58.200 0.022 0.000 0.957 88 S CB -0.449 62.765 63.200 0.023 0.000 0.784 88 S HN 0.555 nan 8.310 nan 0.000 0.499 89 Q N 1.169 120.975 119.800 0.009 0.000 2.119 89 Q HA 0.021 4.361 4.340 -0.000 0.000 0.201 89 Q C 2.240 178.239 176.000 -0.002 0.000 0.972 89 Q CA 1.260 57.066 55.803 0.004 0.000 0.847 89 Q CB -0.497 28.243 28.738 0.003 0.000 0.903 89 Q HN 0.721 nan 8.270 nan 0.000 0.433 90 A N -0.135 122.678 122.820 -0.010 0.000 1.897 90 A HA -0.080 4.240 4.320 -0.000 0.000 0.215 90 A C 2.177 179.747 177.584 -0.024 0.000 1.181 90 A CA 1.214 53.236 52.037 -0.026 0.000 0.620 90 A CB -0.590 18.381 19.000 -0.047 0.000 0.821 90 A HN 0.286 nan 8.150 nan 0.000 0.443 91 V N 1.188 121.093 119.914 -0.014 0.000 2.343 91 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 91 V C 2.322 178.419 176.094 0.004 0.000 1.051 91 V CA 2.163 64.457 62.300 -0.010 0.000 1.036 91 V CB -0.951 30.873 31.823 0.002 0.000 0.654 91 V HN 0.551 nan 8.190 nan 0.000 0.451 92 N N 0.141 118.845 118.700 0.007 0.000 2.084 92 N HA -0.110 4.630 4.740 -0.000 0.000 0.190 92 N C 1.850 177.372 175.510 0.020 0.000 1.030 92 N CA 1.300 54.358 53.050 0.012 0.000 0.849 92 N CB -0.504 37.988 38.487 0.009 0.000 1.012 92 N HN 0.366 nan 8.380 nan 0.000 0.423 93 L N 0.802 122.035 121.223 0.015 0.000 2.043 93 L HA -0.165 4.175 4.340 -0.000 0.000 0.212 93 L C 2.151 179.054 176.870 0.056 0.000 1.075 93 L CA 1.009 55.863 54.840 0.024 0.000 0.752 93 L CB -0.282 41.783 42.059 0.009 0.000 0.891 93 L HN 0.161 nan 8.230 nan 0.000 0.432 94 L N -1.425 119.834 121.223 0.061 0.000 2.179 94 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 94 L C 2.709 179.711 176.870 0.220 0.000 1.096 94 L CA 0.797 55.733 54.840 0.161 0.000 0.779 94 L CB -0.377 41.688 42.059 0.011 0.000 0.922 94 L HN 0.174 nan 8.230 nan 0.000 0.443 95 R N 0.023 120.588 120.500 0.108 0.000 2.062 95 R HA -0.135 4.205 4.340 -0.000 0.000 0.231 95 R C 2.683 179.010 176.300 0.045 0.000 1.136 95 R CA 1.728 57.873 56.100 0.075 0.000 0.948 95 R CB -0.433 29.886 30.300 0.031 0.000 0.845 95 R HN 0.425 nan 8.270 nan 0.000 0.430 96 S N 0.806 116.526 115.700 0.034 0.000 2.382 96 S HA -0.112 4.358 4.470 -0.000 0.000 0.228 96 S C 2.180 176.786 174.600 0.010 0.000 1.027 96 S CA 1.072 59.281 58.200 0.014 0.000 0.991 96 S CB -0.220 62.988 63.200 0.013 0.000 0.823 96 S HN 0.359 nan 8.310 nan 0.000 0.469 97 A N 0.999 123.842 122.820 0.040 0.000 2.178 97 A HA 0.397 4.717 4.320 -0.000 0.000 0.218 97 A C 1.941 179.482 177.584 -0.072 0.000 1.157 97 A CA 1.274 53.325 52.037 0.024 0.000 0.689 97 A CB -1.316 17.758 19.000 0.124 0.000 0.787 97 A HN 1.664 nan 8.150 nan 0.000 0.465 98 G N -2.951 105.811 108.800 -0.064 0.000 2.201 98 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.212 98 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.212 98 G C 0.020 174.803 174.900 -0.194 0.000 0.994 98 G CA -0.142 44.869 45.100 -0.148 0.000 0.644 98 G HN 0.294 nan 8.290 nan 0.000 0.508 99 F N 2.379 122.312 119.950 -0.028 0.000 2.543 99 F HA 0.384 4.911 4.527 -0.000 0.000 0.375 99 F C 1.718 177.496 175.800 -0.038 0.000 1.075 99 F CA 0.724 58.711 58.000 -0.022 0.000 1.225 99 F CB 0.757 39.740 39.000 -0.028 0.000 1.099 99 F HN 0.242 nan 8.300 nan 0.000 0.561 100 E N 1.496 121.774 120.200 0.130 0.000 2.033 100 E HA -0.111 4.239 4.350 -0.000 0.000 0.189 100 E C -0.160 176.274 176.600 -0.277 0.000 0.979 100 E CA 1.047 57.391 56.400 -0.094 0.000 0.802 100 E CB -0.025 29.606 29.700 -0.115 0.000 0.763 100 E HN 0.556 nan 8.360 nan 0.000 0.449 101 H N 0.231 119.335 119.070 0.057 0.000 2.486 101 H HA 0.325 4.881 4.556 -0.000 0.000 0.239 101 H C -1.126 174.166 175.328 -0.060 0.000 1.480 101 H CA -0.444 55.602 56.048 -0.004 0.000 1.324 101 H CB 0.353 30.106 29.762 -0.016 0.000 1.486 101 H HN -0.141 nan 8.280 nan 0.000 0.544 102 V N 1.699 121.618 119.914 0.008 0.000 2.459 102 V HA 0.511 4.631 4.120 -0.000 0.000 0.295 102 V C 0.118 176.167 176.094 -0.074 0.000 1.029 102 V CA -0.590 61.673 62.300 -0.060 0.000 0.874 102 V CB 1.807 33.604 31.823 -0.042 0.000 0.985 102 V HN 0.611 nan 8.190 nan 0.000 0.438 103 S N 2.993 118.616 115.700 -0.129 0.000 2.526 103 S HA 0.538 5.007 4.470 -0.000 0.000 0.293 103 S C -0.511 174.123 174.600 0.056 0.000 1.092 103 S CA -0.854 57.318 58.200 -0.047 0.000 0.980 103 S CB 1.920 65.065 63.200 -0.092 0.000 1.048 103 S HN 0.779 nan 8.310 nan 0.000 0.483 104 E N 0.602 120.856 120.200 0.091 0.000 2.345 104 E HA 0.360 4.710 4.350 -0.000 0.000 0.259 104 E C -0.905 175.805 176.600 0.183 0.000 1.117 104 E CA -0.606 55.867 56.400 0.120 0.000 0.913 104 E CB 0.645 30.398 29.700 0.089 0.000 1.057 104 E HN 0.350 nan 8.360 nan 0.000 0.432 105 L N 2.022 123.356 121.223 0.185 0.000 2.324 105 L HA 0.257 4.597 4.340 -0.000 0.000 0.274 105 L C -0.570 176.373 176.870 0.122 0.000 1.012 105 L CA -0.258 54.682 54.840 0.166 0.000 0.859 105 L CB 0.721 42.871 42.059 0.152 0.000 1.224 105 L HN 0.251 nan 8.230 nan 0.000 0.429 106 K N 4.001 124.464 120.400 0.105 0.000 2.491 106 K HA 0.227 4.547 4.320 -0.000 0.000 0.279 106 K C 1.070 177.713 176.600 0.072 0.000 1.026 106 K CA 1.171 57.508 56.287 0.083 0.000 1.070 106 K CB 0.171 32.718 32.500 0.077 0.000 0.887 106 K HN 1.022 nan 8.250 nan 0.000 0.481 107 G N 2.695 111.534 108.800 0.065 0.000 2.162 107 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.260 107 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.260 107 G C 0.669 175.602 174.900 0.055 0.000 0.976 107 G CA 0.526 45.659 45.100 0.054 0.000 0.655 107 G HN 1.229 nan 8.290 nan 0.000 0.533 108 G N -0.387 108.453 108.800 0.068 0.000 2.578 108 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.313 108 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.313 108 G C 1.200 176.059 174.900 -0.068 0.000 1.324 108 G CA 0.724 45.856 45.100 0.053 0.000 0.955 108 G HN 1.221 nan 8.290 nan 0.000 0.541 109 L N 0.304 121.459 121.223 -0.112 0.000 2.046 109 L HA -0.049 4.290 4.340 -0.000 0.000 0.208 109 L C 3.463 180.350 176.870 0.027 0.000 1.077 109 L CA 2.519 57.275 54.840 -0.142 0.000 0.747 109 L CB -1.006 41.011 42.059 -0.071 0.000 0.896 109 L HN 0.843 nan 8.230 nan 0.000 0.432 110 A N -0.147 122.693 122.820 0.033 0.000 1.883 110 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 110 A C 2.440 180.040 177.584 0.027 0.000 1.186 110 A CA 1.977 54.034 52.037 0.033 0.000 0.624 110 A CB -0.807 18.210 19.000 0.029 0.000 0.822 110 A HN 0.519 nan 8.150 nan 0.000 0.444 111 A N -1.428 121.411 122.820 0.032 0.000 1.933 111 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 111 A C 2.098 179.679 177.584 -0.004 0.000 1.175 111 A CA 1.384 53.429 52.037 0.012 0.000 0.628 111 A CB -0.900 18.117 19.000 0.028 0.000 0.814 111 A HN 0.888 nan 8.150 nan 0.000 0.444 112 W N 1.144 122.346 121.300 -0.163 0.000 2.358 112 W HA -0.177 4.483 4.660 -0.000 0.000 0.303 112 W C 1.578 177.996 176.519 -0.168 0.000 1.208 112 W CA 2.034 59.261 57.345 -0.197 0.000 1.274 112 W CB -0.209 29.102 29.460 -0.248 0.000 1.138 112 W HN 0.334 nan 8.180 nan 0.000 0.515 113 K N 0.134 120.520 120.400 -0.024 0.000 2.217 113 K HA -0.035 4.284 4.320 -0.000 0.000 0.202 113 K C 2.279 178.787 176.600 -0.154 0.000 1.051 113 K CA 1.055 57.278 56.287 -0.106 0.000 0.952 113 K CB -0.405 32.101 32.500 0.009 0.000 0.736 113 K HN 0.062 nan 8.250 nan 0.000 0.453 114 A N 1.971 124.716 122.820 -0.124 0.000 2.019 114 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 114 A C 1.996 179.483 177.584 -0.163 0.000 1.164 114 A CA 1.100 53.071 52.037 -0.111 0.000 0.644 114 A CB -0.653 18.304 19.000 -0.071 0.000 0.805 114 A HN 0.470 nan 8.150 nan 0.000 0.449 115 I N -4.903 115.503 120.570 -0.273 0.000 3.875 115 I HA 0.496 4.666 4.170 -0.000 0.000 0.329 115 I C 0.997 176.903 176.117 -0.352 0.000 1.295 115 I CA 0.475 61.574 61.300 -0.335 0.000 1.129 115 I CB -0.180 37.469 38.000 -0.584 0.000 1.008 115 I HN 0.311 nan 8.210 nan 0.000 0.413 116 G N 1.373 109.974 108.800 -0.331 0.000 2.142 116 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.225 116 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.225 116 G C 0.473 175.103 174.900 -0.449 0.000 1.015 116 G CA -0.283 44.636 45.100 -0.303 0.000 0.716 116 G HN 0.858 nan 8.290 nan 0.000 0.508 117 G N 0.718 109.071 108.800 -0.745 0.000 2.378 117 G HA2 0.579 4.539 3.960 -0.000 0.000 0.255 117 G HA3 0.579 4.539 3.960 -0.000 0.000 0.255 117 G C -1.426 173.290 174.900 -0.306 0.000 1.270 117 G CA -0.429 43.937 45.100 -1.224 0.000 0.876 117 G HN 0.307 nan 8.290 nan 0.000 0.521 118 P HA 0.239 nan 4.420 nan 0.000 0.280 118 P C -0.268 177.185 177.300 0.256 0.000 1.244 118 P CA -0.062 63.097 63.100 0.099 0.000 0.784 118 P CB 1.627 33.361 31.700 0.057 0.000 0.913 119 T N 1.893 116.503 114.554 0.093 0.000 2.912 119 T HA 0.369 4.719 4.350 -0.000 0.000 0.288 119 T C -0.687 173.928 174.700 -0.141 0.000 1.030 119 T CA -0.417 61.677 62.100 -0.010 0.000 1.020 119 T CB 1.473 70.339 68.868 -0.004 0.000 1.056 119 T HN 0.445 nan 8.240 nan 0.000 0.480 120 E N 0.597 120.586 120.200 -0.351 0.000 2.248 120 E HA 0.666 5.016 4.350 -0.000 0.000 0.267 120 E C -0.893 175.370 176.600 -0.561 0.000 0.877 120 E CA -0.785 55.366 56.400 -0.415 0.000 0.759 120 E CB 1.551 30.998 29.700 -0.421 0.000 1.182 120 E HN 0.801 nan 8.360 nan 0.000 0.418 121 G N 2.687 111.335 108.800 -0.254 0.000 2.672 121 G HA2 0.548 4.508 3.960 -0.000 0.000 0.292 121 G HA3 0.548 4.508 3.960 -0.000 0.000 0.292 121 G C -1.331 173.557 174.900 -0.020 0.000 1.375 121 G CA -0.632 44.393 45.100 -0.125 0.000 0.890 121 G HN 0.412 nan 8.290 nan 0.000 0.476 122 I N 0.012 120.604 120.570 0.037 0.000 2.783 122 I HA 0.687 4.857 4.170 -0.000 0.000 0.312 122 I C 0.464 176.601 176.117 0.034 0.000 0.988 122 I CA -0.594 60.738 61.300 0.052 0.000 1.182 122 I CB 1.598 39.653 38.000 0.091 0.000 1.368 122 I HN 0.579 nan 8.210 nan 0.000 0.511 137 V N -1.497 118.428 119.914 0.018 0.000 2.591 137 V HA -0.038 4.082 4.120 -0.000 0.000 0.249 137 V C 2.168 178.281 176.094 0.032 0.000 1.053 137 V CA 3.109 65.428 62.300 0.032 0.000 1.068 137 V CB 0.198 32.048 31.823 0.044 0.000 0.689 137 V HN 0.585 nan 8.190 nan 0.000 0.462 138 S N -0.053 115.657 115.700 0.018 0.000 2.383 138 S HA 0.013 4.483 4.470 -0.000 0.000 0.227 138 S C 1.381 175.983 174.600 0.005 0.000 1.026 138 S CA 1.056 59.258 58.200 0.003 0.000 0.981 138 S CB -0.381 62.815 63.200 -0.007 0.000 0.818 138 S HN 0.745 nan 8.310 nan 0.000 0.472 142 N N 1.037 119.746 118.700 0.015 0.000 2.084 142 N HA -0.151 4.589 4.740 -0.000 0.000 0.190 142 N C 1.553 177.089 175.510 0.044 0.000 1.030 142 N CA 1.821 54.876 53.050 0.008 0.000 0.849 142 N CB -0.229 38.264 38.487 0.009 0.000 1.012 142 N HN 0.255 nan 8.380 nan 0.000 0.423 143 H N 0.660 119.722 119.070 -0.014 0.000 2.352 143 H HA -0.005 4.551 4.556 -0.000 0.000 0.299 143 H C 1.723 177.050 175.328 -0.001 0.000 1.097 143 H CA 1.224 57.266 56.048 -0.008 0.000 1.311 143 H CB -0.066 29.692 29.762 -0.006 0.000 1.377 143 H HN 0.012 nan 8.280 nan 0.000 0.504 144 L N 0.738 121.991 121.223 0.050 0.000 2.109 144 L HA -0.069 4.271 4.340 -0.000 0.000 0.207 144 L C 2.212 179.063 176.870 -0.031 0.000 1.086 144 L CA 1.496 56.336 54.840 0.001 0.000 0.760 144 L CB -1.093 40.996 42.059 0.050 0.000 0.910 144 L HN 0.430 nan 8.230 nan 0.000 0.437 145 E N -0.341 119.846 120.200 -0.021 0.000 2.110 145 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 145 E C 1.524 178.105 176.600 -0.032 0.000 0.988 145 E CA 0.904 57.287 56.400 -0.029 0.000 0.804 145 E CB 0.021 29.695 29.700 -0.043 0.000 0.745 145 E HN 0.490 nan 8.360 nan 0.000 0.458 146 N N 0.588 119.255 118.700 -0.055 0.000 2.550 146 N HA -0.086 4.654 4.740 -0.000 0.000 0.186 146 N C 0.985 176.451 175.510 -0.073 0.000 1.110 146 N CA 0.668 53.689 53.050 -0.048 0.000 0.912 146 N CB 0.199 38.628 38.487 -0.097 0.000 0.968 146 N HN 0.315 nan 8.380 nan 0.000 0.448 147 Q N -0.021 119.720 119.800 -0.099 0.000 2.319 147 Q HA 0.125 4.465 4.340 -0.000 0.000 0.202 147 Q C -0.121 175.858 176.000 -0.035 0.000 0.896 147 Q CA 0.059 55.812 55.803 -0.082 0.000 0.942 147 Q CB 0.603 29.279 28.738 -0.102 0.000 1.083 147 Q HN 0.145 nan 8.270 nan 0.000 0.510 148 K N 1.347 121.733 120.400 -0.024 0.000 2.436 148 K HA -0.047 4.273 4.320 -0.000 0.000 0.275 148 K C 0.788 177.379 176.600 -0.014 0.000 0.999 148 K CA 0.035 56.309 56.287 -0.021 0.000 0.980 148 K CB 0.793 33.277 32.500 -0.027 0.000 0.919 148 K HN -0.089 nan 8.250 nan 0.000 0.484 149 K N 3.195 123.581 120.400 -0.023 0.000 2.015 149 K HA -0.258 4.061 4.320 -0.000 0.000 0.220 149 K C 1.822 178.417 176.600 -0.009 0.000 1.055 149 K CA 2.395 58.672 56.287 -0.017 0.000 0.951 149 K CB -0.097 32.384 32.500 -0.032 0.000 0.725 149 K HN 0.704 nan 8.250 nan 0.000 0.449 150 E N 0.268 120.452 120.200 -0.026 0.000 2.160 150 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 150 E C 1.944 178.548 176.600 0.007 0.000 0.991 150 E CA 1.617 58.007 56.400 -0.017 0.000 0.810 150 E CB -0.474 29.199 29.700 -0.045 0.000 0.742 150 E HN 0.251 nan 8.360 nan 0.000 0.466 151 V N 1.541 121.464 119.914 0.015 0.000 2.591 151 V HA -0.139 3.981 4.120 -0.000 0.000 0.249 151 V C 2.540 178.714 176.094 0.134 0.000 1.053 151 V CA 0.936 63.267 62.300 0.053 0.000 1.068 151 V CB -0.403 31.463 31.823 0.072 0.000 0.689 151 V HN 0.195 nan 8.190 nan 0.000 0.462 152 L N -0.310 120.975 121.223 0.104 0.000 2.056 152 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 152 L C 2.561 179.485 176.870 0.089 0.000 1.078 152 L CA 1.559 56.469 54.840 0.118 0.000 0.749 152 L CB -0.606 41.485 42.059 0.053 0.000 0.901 152 L HN 0.388 nan 8.230 nan 0.000 0.433 153 E N -0.722 119.510 120.200 0.053 0.000 2.058 153 E HA -0.288 4.062 4.350 -0.000 0.000 0.194 153 E C 2.097 178.715 176.600 0.031 0.000 0.997 153 E CA 1.276 57.697 56.400 0.036 0.000 0.801 153 E CB -0.299 29.419 29.700 0.030 0.000 0.746 153 E HN 0.519 nan 8.360 nan 0.000 0.450 154 H N 0.090 119.106 119.070 -0.089 0.000 2.421 154 H HA -0.123 4.433 4.556 -0.000 0.000 0.298 154 H C 1.491 176.699 175.328 -0.201 0.000 1.087 154 H CA 1.582 57.530 56.048 -0.167 0.000 1.330 154 H CB 0.168 29.777 29.762 -0.256 0.000 1.388 154 H HN 0.320 nan 8.280 nan 0.000 0.526 155 H N -1.569 117.450 119.070 -0.085 0.000 2.482 155 H HA 0.042 4.598 4.556 -0.000 0.000 0.286 155 H C 1.324 176.585 175.328 -0.113 0.000 1.017 155 H CA 0.597 56.564 56.048 -0.135 0.000 1.322 155 H CB 0.033 29.771 29.762 -0.040 0.000 1.426 155 H HN 0.519 nan 8.280 nan 0.000 0.546 156 H N 0.000 119.086 119.070 0.026 0.000 2.539 156 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 156 H CA 0.000 56.050 56.048 0.003 0.000 1.023 156 H CB 0.000 29.770 29.762 0.013 0.000 1.292 156 H HN 0.000 nan 8.280 nan 0.000 0.496