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 3f8f_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAEIPKEMLR AQTNVILLNV LKQGDNYVYG IIKQVKEASN GEMELNEATL DATA SEQUENCE YTIFKRLEKD GIISSYWGDE XXGGRRKYYR LTEIGHENMR LAFESWSRVD DATA SEQUENCE KIIENLEANK KSEAIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 A N -0.747 122.072 122.820 -0.003 0.000 2.195 2 A HA 0.410 4.730 4.320 0.000 0.000 0.210 2 A C 0.673 178.254 177.584 -0.005 0.000 1.165 2 A CA 0.637 52.672 52.037 -0.003 0.000 0.806 2 A CB -0.332 18.666 19.000 -0.004 0.000 0.847 2 A HN 0.891 nan 8.150 nan 0.000 0.482 3 E N 0.577 120.773 120.200 -0.006 0.000 2.436 3 E HA 0.039 4.389 4.350 0.000 0.000 0.262 3 E C -0.381 176.214 176.600 -0.008 0.000 1.063 3 E CA -0.239 56.156 56.400 -0.008 0.000 0.944 3 E CB 0.422 30.116 29.700 -0.009 0.000 0.950 3 E HN 0.231 nan 8.360 nan 0.000 0.444 4 I N 4.910 125.473 120.570 -0.012 0.000 2.742 4 I HA -0.025 4.145 4.170 0.000 0.000 0.287 4 I C -1.591 174.520 176.117 -0.010 0.000 1.186 4 I CA -1.581 59.711 61.300 -0.012 0.000 1.417 4 I CB -1.027 36.961 38.000 -0.019 0.000 1.377 4 I HN 0.277 nan 8.210 nan 0.000 0.556 5 P HA 0.206 nan 4.420 nan 0.000 0.276 5 P C 0.432 177.729 177.300 -0.005 0.000 1.252 5 P CA -0.664 62.434 63.100 -0.003 0.000 0.802 5 P CB 0.745 32.447 31.700 0.004 0.000 1.035 6 K N 0.524 120.922 120.400 -0.004 0.000 2.209 6 K HA -0.160 4.160 4.320 0.000 0.000 0.204 6 K C 1.127 177.726 176.600 -0.003 0.000 1.048 6 K CA 1.492 57.775 56.287 -0.007 0.000 0.940 6 K CB -0.338 32.158 32.500 -0.006 0.000 0.729 6 K HN 0.240 nan 8.250 nan 0.000 0.451 7 E N 1.012 121.215 120.200 0.004 0.000 2.107 7 E HA -0.079 4.271 4.350 0.000 0.000 0.191 7 E C 1.992 178.599 176.600 0.012 0.000 0.982 7 E CA 1.263 57.670 56.400 0.012 0.000 0.809 7 E CB -0.094 29.618 29.700 0.021 0.000 0.756 7 E HN 0.323 nan 8.360 nan 0.000 0.459 8 M N 0.110 119.713 119.600 0.006 0.000 2.200 8 M HA -0.061 4.419 4.480 0.000 0.000 0.265 8 M C 1.750 178.038 176.300 -0.020 0.000 1.066 8 M CA 1.129 56.426 55.300 -0.004 0.000 1.127 8 M CB 0.130 32.725 32.600 -0.007 0.000 1.379 8 M HN 0.130 nan 8.290 nan 0.000 0.420 9 L N -0.221 120.990 121.223 -0.020 0.000 2.012 9 L HA -0.242 4.098 4.340 0.000 0.000 0.210 9 L C 2.660 179.513 176.870 -0.029 0.000 1.073 9 L CA 1.361 56.184 54.840 -0.029 0.000 0.748 9 L CB -0.733 41.310 42.059 -0.027 0.000 0.891 9 L HN 0.321 nan 8.230 nan 0.000 0.431 10 R N 0.719 121.207 120.500 -0.020 0.000 2.081 10 R HA -0.121 4.219 4.340 0.000 0.000 0.235 10 R C 2.195 178.487 176.300 -0.013 0.000 1.131 10 R CA 1.704 57.794 56.100 -0.017 0.000 0.960 10 R CB -0.724 29.573 30.300 -0.005 0.000 0.856 10 R HN 0.292 nan 8.270 nan 0.000 0.436 11 A N 0.423 123.239 122.820 -0.007 0.000 1.908 11 A HA -0.241 4.079 4.320 0.000 0.000 0.218 11 A C 2.122 179.685 177.584 -0.034 0.000 1.181 11 A CA 1.801 53.833 52.037 -0.008 0.000 0.627 11 A CB -0.560 18.440 19.000 -0.001 0.000 0.818 11 A HN 0.589 nan 8.150 nan 0.000 0.445 12 Q N -1.060 118.712 119.800 -0.046 0.000 2.079 12 Q HA -0.110 4.230 4.340 0.000 0.000 0.200 12 Q C 2.238 178.207 176.000 -0.051 0.000 0.974 12 Q CA 1.857 57.624 55.803 -0.059 0.000 0.840 12 Q CB -0.387 28.314 28.738 -0.061 0.000 0.898 12 Q HN 0.716 nan 8.270 nan 0.000 0.430 13 T N 1.143 115.669 114.554 -0.047 0.000 2.684 13 T HA -0.164 4.186 4.350 0.000 0.000 0.267 13 T C 1.552 176.231 174.700 -0.035 0.000 1.036 13 T CA 1.200 63.269 62.100 -0.051 0.000 1.148 13 T CB -0.357 68.474 68.868 -0.061 0.000 0.863 13 T HN 0.307 nan 8.240 nan 0.000 0.436 14 N N 0.762 119.451 118.700 -0.019 0.000 2.018 14 N HA -0.139 4.601 4.740 0.000 0.000 0.196 14 N C 1.982 177.490 175.510 -0.004 0.000 1.043 14 N CA 1.616 54.668 53.050 0.003 0.000 0.856 14 N CB -0.376 38.117 38.487 0.010 0.000 1.042 14 N HN 0.168 nan 8.380 nan 0.000 0.423 15 V N 1.928 121.830 119.914 -0.020 0.000 2.324 15 V HA -0.240 3.880 4.120 0.000 0.000 0.250 15 V C 2.310 178.388 176.094 -0.027 0.000 1.060 15 V CA 1.441 63.724 62.300 -0.027 0.000 1.042 15 V CB -0.408 31.385 31.823 -0.051 0.000 0.650 15 V HN 0.274 nan 8.190 nan 0.000 0.450 16 I N -0.616 119.935 120.570 -0.033 0.000 2.142 16 I HA -0.265 3.905 4.170 0.000 0.000 0.240 16 I C 2.320 178.424 176.117 -0.021 0.000 1.078 16 I CA 1.685 62.964 61.300 -0.034 0.000 1.343 16 I CB -0.347 37.624 38.000 -0.048 0.000 1.046 16 I HN 0.232 nan 8.210 nan 0.000 0.405 17 L N 0.009 121.228 121.223 -0.007 0.000 2.083 17 L HA -0.224 4.116 4.340 0.000 0.000 0.209 17 L C 2.467 179.355 176.870 0.030 0.000 1.083 17 L CA 1.289 56.152 54.840 0.039 0.000 0.752 17 L CB -0.529 41.602 42.059 0.119 0.000 0.899 17 L HN 0.289 nan 8.230 nan 0.000 0.433 18 L N -0.550 120.674 121.223 0.002 0.000 2.275 18 L HA -0.166 4.174 4.340 0.000 0.000 0.215 18 L C 1.908 178.749 176.870 -0.049 0.000 1.119 18 L CA 1.078 55.895 54.840 -0.038 0.000 0.790 18 L CB -0.439 41.596 42.059 -0.041 0.000 0.919 18 L HN 0.333 nan 8.230 nan 0.000 0.443 19 N N -1.128 117.554 118.700 -0.029 0.000 2.333 19 N HA -0.096 4.644 4.740 0.000 0.000 0.178 19 N C 1.827 177.328 175.510 -0.015 0.000 1.018 19 N CA 0.519 53.554 53.050 -0.025 0.000 0.882 19 N CB 0.157 38.632 38.487 -0.020 0.000 0.984 19 N HN -0.042 nan 8.380 nan 0.000 0.434 20 V N 1.325 121.234 119.914 -0.009 0.000 2.252 20 V HA -0.251 3.869 4.120 0.000 0.000 0.249 20 V C 2.130 178.234 176.094 0.016 0.000 1.056 20 V CA 1.525 63.825 62.300 0.002 0.000 1.022 20 V CB -0.637 31.187 31.823 0.002 0.000 0.641 20 V HN 0.345 nan 8.190 nan 0.000 0.445 21 L N -0.235 120.992 121.223 0.008 0.000 2.083 21 L HA -0.208 4.132 4.340 0.000 0.000 0.209 21 L C 2.592 179.465 176.870 0.004 0.000 1.083 21 L CA 1.913 56.758 54.840 0.009 0.000 0.752 21 L CB -0.685 41.348 42.059 -0.043 0.000 0.899 21 L HN 0.371 nan 8.230 nan 0.000 0.433 22 K N -0.039 120.340 120.400 -0.035 0.000 2.147 22 K HA -0.189 4.131 4.320 0.000 0.000 0.205 22 K C 2.089 178.723 176.600 0.057 0.000 1.049 22 K CA 1.077 57.352 56.287 -0.021 0.000 0.936 22 K CB 0.161 32.629 32.500 -0.054 0.000 0.722 22 K HN 0.355 nan 8.250 nan 0.000 0.446 23 Q N -0.407 119.417 119.800 0.040 0.000 2.230 23 Q HA 0.066 4.407 4.340 0.000 0.000 0.202 23 Q C 0.735 176.775 176.000 0.067 0.000 0.963 23 Q CA 1.113 56.945 55.803 0.048 0.000 0.866 23 Q CB 0.510 29.268 28.738 0.032 0.000 0.931 23 Q HN 0.370 nan 8.270 nan 0.000 0.452 24 G N 0.830 109.680 108.800 0.082 0.000 2.405 24 G HA2 0.147 4.107 3.960 0.000 0.000 0.303 24 G HA3 0.147 4.107 3.960 0.000 0.000 0.303 24 G C -1.870 173.115 174.900 0.141 0.000 1.644 24 G CA -0.989 44.175 45.100 0.108 0.000 0.899 24 G HN -0.141 nan 8.290 nan 0.000 0.667 25 D N 0.697 121.205 120.400 0.180 0.000 2.548 25 D HA 0.332 4.973 4.640 0.000 0.000 0.231 25 D C 0.490 176.996 176.300 0.343 0.000 1.142 25 D CA 0.828 54.982 54.000 0.258 0.000 0.866 25 D CB 0.750 41.739 40.800 0.314 0.000 1.190 25 D HN 0.379 nan 8.370 nan 0.000 0.469 26 N N 0.048 118.973 118.700 0.376 0.000 2.591 26 N HA 0.234 4.974 4.740 0.000 0.000 0.263 26 N C -1.610 174.036 175.510 0.227 0.000 1.308 26 N CA -0.683 52.568 53.050 0.336 0.000 0.837 26 N CB 1.310 39.879 38.487 0.136 0.000 1.548 26 N HN 0.308 nan 8.380 nan 0.000 0.493 27 Y N -0.954 119.276 120.300 -0.117 0.000 2.496 27 Y HA 0.531 5.081 4.550 0.000 0.000 0.331 27 Y C 1.299 177.233 175.900 0.055 0.000 1.140 27 Y CA -0.882 57.123 58.100 -0.157 0.000 1.166 27 Y CB -0.050 38.100 38.460 -0.517 0.000 1.249 27 Y HN 0.168 nan 8.280 nan 0.000 0.479 28 V N 1.414 121.425 119.914 0.162 0.000 2.282 28 V HA -0.354 3.766 4.120 0.000 0.000 0.249 28 V C 1.903 177.909 176.094 -0.147 0.000 1.057 28 V CA 2.649 64.948 62.300 -0.002 0.000 1.032 28 V CB -1.055 30.797 31.823 0.047 0.000 0.645 28 V HN 0.999 nan 8.190 nan 0.000 0.447 29 Y N 1.505 121.694 120.300 -0.186 0.000 2.097 29 Y HA -0.215 4.335 4.550 0.000 0.000 0.282 29 Y C 2.393 178.033 175.900 -0.433 0.000 1.152 29 Y CA 2.015 59.995 58.100 -0.200 0.000 1.136 29 Y CB -0.964 37.547 38.460 0.085 0.000 0.975 29 Y HN 0.226 nan 8.280 nan 0.000 0.498 30 G N 0.007 108.251 108.800 -0.927 0.000 2.442 30 G HA2 -0.274 3.686 3.960 0.000 0.000 0.219 30 G HA3 -0.274 3.686 3.960 0.000 0.000 0.219 30 G C 1.719 176.374 174.900 -0.408 0.000 1.141 30 G CA 1.380 46.033 45.100 -0.745 0.000 0.763 30 G HN 0.504 nan 8.290 nan 0.000 0.554 31 I N 0.381 120.733 120.570 -0.364 0.000 2.179 31 I HA -0.126 4.044 4.170 0.000 0.000 0.242 31 I C 2.650 178.631 176.117 -0.228 0.000 1.088 31 I CA 0.853 62.027 61.300 -0.211 0.000 1.357 31 I CB -0.193 37.726 38.000 -0.135 0.000 1.051 31 I HN 0.129 nan 8.210 nan 0.000 0.409 32 I N 0.638 121.032 120.570 -0.293 0.000 2.286 32 I HA -0.319 3.851 4.170 0.000 0.000 0.248 32 I C 2.601 178.549 176.117 -0.281 0.000 1.115 32 I CA 1.415 62.539 61.300 -0.293 0.000 1.392 32 I CB -0.336 37.459 38.000 -0.343 0.000 1.065 32 I HN 0.207 nan 8.210 nan 0.000 0.418 33 K N 0.700 120.898 120.400 -0.337 0.000 2.057 33 K HA -0.224 4.096 4.320 0.000 0.000 0.206 33 K C 2.205 178.707 176.600 -0.164 0.000 1.050 33 K CA 1.378 57.503 56.287 -0.271 0.000 0.935 33 K CB -0.026 32.304 32.500 -0.283 0.000 0.715 33 K HN 0.260 nan 8.250 nan 0.000 0.439 34 Q N 0.033 119.744 119.800 -0.148 0.000 2.050 34 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 34 Q C 1.975 177.922 176.000 -0.088 0.000 0.980 34 Q CA 1.717 57.464 55.803 -0.095 0.000 0.840 34 Q CB 0.152 28.843 28.738 -0.078 0.000 0.898 34 Q HN 0.171 nan 8.270 nan 0.000 0.424 35 V N 1.007 120.857 119.914 -0.106 0.000 2.407 35 V HA -0.265 3.855 4.120 0.000 0.000 0.248 35 V C 2.213 178.252 176.094 -0.091 0.000 1.055 35 V CA 1.895 64.139 62.300 -0.095 0.000 1.049 35 V CB -0.556 31.202 31.823 -0.109 0.000 0.662 35 V HN 0.331 nan 8.190 nan 0.000 0.455 36 K N 0.253 120.588 120.400 -0.108 0.000 2.057 36 K HA -0.210 4.110 4.320 0.000 0.000 0.207 36 K C 2.132 178.689 176.600 -0.071 0.000 1.049 36 K CA 1.771 58.002 56.287 -0.094 0.000 0.931 36 K CB -0.086 32.346 32.500 -0.113 0.000 0.714 36 K HN 0.577 nan 8.250 nan 0.000 0.440 37 E N -0.230 119.929 120.200 -0.068 0.000 2.106 37 E HA -0.153 4.197 4.350 0.000 0.000 0.192 37 E C 1.772 178.347 176.600 -0.041 0.000 0.984 37 E CA 1.037 57.408 56.400 -0.048 0.000 0.806 37 E CB -0.026 29.649 29.700 -0.042 0.000 0.750 37 E HN 0.399 nan 8.360 nan 0.000 0.458 38 A N 1.052 123.845 122.820 -0.045 0.000 2.123 38 A HA -0.042 4.278 4.320 0.000 0.000 0.214 38 A C 1.989 179.550 177.584 -0.038 0.000 1.152 38 A CA 0.956 52.970 52.037 -0.038 0.000 0.728 38 A CB 0.020 18.997 19.000 -0.038 0.000 0.814 38 A HN 0.228 nan 8.150 nan 0.000 0.464 39 S N -0.584 115.089 115.700 -0.045 0.000 2.572 39 S HA 0.119 4.589 4.470 0.000 0.000 0.228 39 S C 0.294 174.871 174.600 -0.039 0.000 0.963 39 S CA 0.026 58.200 58.200 -0.043 0.000 0.939 39 S CB -0.366 62.803 63.200 -0.051 0.000 0.804 39 S HN 0.490 nan 8.310 nan 0.000 0.480 40 N N 1.453 120.132 118.700 -0.036 0.000 2.725 40 N HA -0.190 4.550 4.740 0.000 0.000 0.249 40 N C 0.873 176.363 175.510 -0.033 0.000 1.103 40 N CA 1.047 54.078 53.050 -0.031 0.000 0.707 40 N CB -1.804 36.668 38.487 -0.025 0.000 1.043 40 N HN 1.095 nan 8.380 nan 0.000 0.553 41 G N -1.048 107.727 108.800 -0.041 0.000 2.175 41 G HA2 -0.327 3.633 3.960 0.000 0.000 0.244 41 G HA3 -0.327 3.633 3.960 0.000 0.000 0.244 41 G C 0.664 175.537 174.900 -0.046 0.000 0.982 41 G CA 0.652 45.725 45.100 -0.044 0.000 0.641 41 G HN 0.517 nan 8.290 nan 0.000 0.527 42 E N -0.958 119.215 120.200 -0.045 0.000 2.307 42 E HA 0.354 4.704 4.350 0.000 0.000 0.195 42 E C 1.296 177.865 176.600 -0.051 0.000 0.975 42 E CA 0.251 56.625 56.400 -0.043 0.000 0.878 42 E CB 0.296 29.974 29.700 -0.037 0.000 0.845 42 E HN 0.526 nan 8.360 nan 0.000 0.488 43 M N 1.855 121.419 119.600 -0.060 0.000 2.036 43 M HA 0.182 4.662 4.480 0.000 0.000 0.337 43 M C -1.214 175.033 176.300 -0.088 0.000 1.012 43 M CA -0.086 55.172 55.300 -0.071 0.000 0.962 43 M CB 0.904 33.462 32.600 -0.071 0.000 1.423 43 M HN -0.230 nan 8.290 nan 0.000 0.405 44 E N 5.662 125.808 120.200 -0.091 0.000 2.376 44 E HA 0.337 4.687 4.350 0.000 0.000 0.236 44 E C -1.188 175.338 176.600 -0.123 0.000 0.962 44 E CA -0.408 55.926 56.400 -0.110 0.000 0.768 44 E CB 0.874 30.517 29.700 -0.094 0.000 1.236 44 E HN 0.772 nan 8.360 nan 0.000 0.431 45 L N 2.792 123.925 121.223 -0.150 0.000 2.461 45 L HA 0.103 4.443 4.340 0.000 0.000 0.272 45 L C 0.888 177.653 176.870 -0.175 0.000 1.197 45 L CA -0.178 54.562 54.840 -0.165 0.000 0.836 45 L CB 0.247 42.184 42.059 -0.203 0.000 1.105 45 L HN 0.506 nan 8.230 nan 0.000 0.477 46 N N 1.835 120.438 118.700 -0.161 0.000 2.497 46 N HA -0.041 4.699 4.740 0.000 0.000 0.268 46 N C 0.978 176.339 175.510 -0.248 0.000 1.171 46 N CA -0.015 52.940 53.050 -0.158 0.000 0.948 46 N CB 1.151 39.571 38.487 -0.112 0.000 1.069 46 N HN 0.654 nan 8.380 nan 0.000 0.460 47 E N 2.962 123.001 120.200 -0.268 0.000 2.160 47 E HA -0.202 4.148 4.350 0.000 0.000 0.195 47 E C 1.354 177.539 176.600 -0.691 0.000 0.991 47 E CA 1.359 57.446 56.400 -0.521 0.000 0.810 47 E CB -0.174 29.297 29.700 -0.383 0.000 0.742 47 E HN 0.572 nan 8.360 nan 0.000 0.466 48 A N 1.822 124.500 122.820 -0.236 0.000 1.940 48 A HA -0.234 4.086 4.320 0.000 0.000 0.219 48 A C 2.564 180.073 177.584 -0.125 0.000 1.176 48 A CA 2.485 54.503 52.037 -0.032 0.000 0.631 48 A CB -1.374 17.646 19.000 0.033 0.000 0.814 48 A HN 0.562 nan 8.150 nan 0.000 0.446 49 T N -2.149 112.286 114.554 -0.197 0.000 2.788 49 T HA -0.098 4.252 4.350 0.000 0.000 0.268 49 T C 1.671 176.189 174.700 -0.303 0.000 1.044 49 T CA 1.483 63.466 62.100 -0.195 0.000 1.139 49 T CB -0.419 68.344 68.868 -0.175 0.000 0.867 49 T HN 0.110 nan 8.240 nan 0.000 0.454 50 L N -0.054 120.858 121.223 -0.519 0.000 2.056 50 L HA 0.073 4.413 4.340 0.000 0.000 0.207 50 L C 2.546 178.946 176.870 -0.783 0.000 1.078 50 L CA 1.535 55.850 54.840 -0.875 0.000 0.749 50 L CB -1.036 40.336 42.059 -1.145 0.000 0.901 50 L HN 0.240 nan 8.230 nan 0.000 0.433 51 Y N -0.574 119.500 120.300 -0.377 0.000 2.200 51 Y HA -0.193 4.358 4.550 0.000 0.000 0.290 51 Y C 2.688 178.538 175.900 -0.083 0.000 1.137 51 Y CA 1.277 59.270 58.100 -0.177 0.000 1.163 51 Y CB -1.668 36.747 38.460 -0.075 0.000 0.988 51 Y HN 0.136 nan 8.280 nan 0.000 0.518 52 T N 0.698 115.286 114.554 0.056 0.000 2.684 52 T HA -0.200 4.150 4.350 0.000 0.000 0.267 52 T C 2.082 176.801 174.700 0.032 0.000 1.036 52 T CA 1.932 64.054 62.100 0.036 0.000 1.148 52 T CB -0.565 68.304 68.868 0.000 0.000 0.863 52 T HN 0.244 nan 8.240 nan 0.000 0.436 53 I N -0.052 120.503 120.570 -0.024 0.000 2.286 53 I HA -0.088 4.082 4.170 0.000 0.000 0.245 53 I C 2.056 178.300 176.117 0.210 0.000 1.104 53 I CA 1.003 62.327 61.300 0.040 0.000 1.397 53 I CB -0.292 37.697 38.000 -0.019 0.000 1.072 53 I HN 0.139 nan 8.210 nan 0.000 0.417 54 F N 1.419 121.317 119.950 -0.087 0.000 2.186 54 F HA -0.153 4.374 4.527 -0.000 0.000 0.299 54 F C 2.485 178.286 175.800 0.001 0.000 1.090 54 F CA 0.971 58.905 58.000 -0.110 0.000 1.307 54 F CB -1.050 37.770 39.000 -0.300 0.000 1.019 54 F HN 0.022 nan 8.300 nan 0.000 0.489 55 K N 0.574 121.113 120.400 0.232 0.000 2.015 55 K HA -0.309 4.011 4.320 0.000 0.000 0.216 55 K C 2.377 179.044 176.600 0.112 0.000 1.052 55 K CA 2.302 58.681 56.287 0.155 0.000 0.937 55 K CB -0.147 32.423 32.500 0.118 0.000 0.719 55 K HN 0.072 nan 8.250 nan 0.000 0.446 56 R N 0.190 120.749 120.500 0.097 0.000 2.075 56 R HA -0.071 4.269 4.340 0.000 0.000 0.232 56 R C 2.174 178.510 176.300 0.062 0.000 1.126 56 R CA 1.056 57.197 56.100 0.070 0.000 0.963 56 R CB -0.461 29.874 30.300 0.058 0.000 0.858 56 R HN 0.181 nan 8.270 nan 0.000 0.435 57 L N 1.315 122.579 121.223 0.068 0.000 2.017 57 L HA -0.081 4.259 4.340 0.000 0.000 0.208 57 L C 2.293 179.174 176.870 0.018 0.000 1.073 57 L CA 2.077 56.934 54.840 0.028 0.000 0.745 57 L CB -1.110 40.944 42.059 -0.007 0.000 0.894 57 L HN 0.395 nan 8.230 nan 0.000 0.432 58 E N -0.403 119.821 120.200 0.039 0.000 2.077 58 E HA -0.292 4.058 4.350 0.000 0.000 0.193 58 E C 2.169 178.799 176.600 0.051 0.000 0.989 58 E CA 1.274 57.706 56.400 0.053 0.000 0.800 58 E CB 0.072 29.835 29.700 0.104 0.000 0.746 58 E HN 0.281 nan 8.360 nan 0.000 0.452 59 K N 0.746 121.180 120.400 0.055 0.000 2.147 59 K HA -0.155 4.165 4.320 0.000 0.000 0.205 59 K C 1.205 177.827 176.600 0.037 0.000 1.049 59 K CA 1.864 58.179 56.287 0.047 0.000 0.936 59 K CB 0.063 32.592 32.500 0.048 0.000 0.722 59 K HN 0.071 nan 8.250 nan 0.000 0.446 60 D N -0.746 119.675 120.400 0.034 0.000 2.349 60 D HA 0.096 4.736 4.640 0.000 0.000 0.215 60 D C 0.670 176.986 176.300 0.026 0.000 1.016 60 D CA 1.022 55.039 54.000 0.029 0.000 0.870 60 D CB 0.461 41.278 40.800 0.028 0.000 0.917 60 D HN 0.482 nan 8.370 nan 0.000 0.524 61 G N 1.052 109.868 108.800 0.026 0.000 2.136 61 G HA2 -0.294 3.666 3.960 0.000 0.000 0.242 61 G HA3 -0.294 3.666 3.960 0.000 0.000 0.242 61 G C 0.986 175.898 174.900 0.020 0.000 0.989 61 G CA 0.265 45.380 45.100 0.025 0.000 0.682 61 G HN 0.403 nan 8.290 nan 0.000 0.522 62 I N 0.242 120.817 120.570 0.009 0.000 3.035 62 I HA 0.328 4.498 4.170 0.000 0.000 0.271 62 I C 1.514 177.611 176.117 -0.032 0.000 1.190 62 I CA 0.902 62.198 61.300 -0.007 0.000 1.472 62 I CB 0.107 38.100 38.000 -0.011 0.000 1.116 62 I HN 0.510 nan 8.210 nan 0.000 0.443 63 I N -2.659 117.886 120.570 -0.040 0.000 3.145 63 I HA 0.674 4.844 4.170 0.000 0.000 0.313 63 I C -0.500 175.625 176.117 0.013 0.000 1.122 63 I CA -0.522 60.749 61.300 -0.048 0.000 0.987 63 I CB 2.295 40.188 38.000 -0.178 0.000 1.236 63 I HN -0.118 nan 8.210 nan 0.000 0.453 64 S N 1.467 117.197 115.700 0.050 0.000 2.685 64 S HA 0.838 5.308 4.470 0.000 0.000 0.282 64 S C -0.700 173.925 174.600 0.042 0.000 1.159 64 S CA -0.368 57.870 58.200 0.063 0.000 0.833 64 S CB 1.527 64.764 63.200 0.062 0.000 1.151 64 S HN 1.055 nan 8.310 nan 0.000 0.485 65 S N 0.079 115.745 115.700 -0.057 0.000 2.570 65 S HA 0.897 5.367 4.470 0.000 0.000 0.286 65 S C -1.235 173.280 174.600 -0.141 0.000 1.099 65 S CA -0.838 57.172 58.200 -0.316 0.000 0.913 65 S CB 1.060 63.807 63.200 -0.756 0.000 1.085 65 S HN 1.595 nan 8.310 nan 0.000 0.480 66 Y N -2.532 117.574 120.300 -0.323 0.000 2.609 66 Y HA 0.792 5.342 4.550 -0.000 0.000 0.336 66 Y C -1.968 173.805 175.900 -0.212 0.000 1.129 66 Y CA -1.928 56.054 58.100 -0.195 0.000 1.040 66 Y CB 0.413 38.847 38.460 -0.043 0.000 1.310 66 Y HN 0.725 nan 8.280 nan 0.000 0.460 67 W N 2.067 123.444 121.300 0.129 0.000 2.315 67 W HA 0.633 5.293 4.660 0.000 0.000 0.316 67 W C 0.789 177.418 176.519 0.182 0.000 1.211 67 W CA 0.164 57.555 57.345 0.078 0.000 1.201 67 W CB 1.613 31.105 29.460 0.054 0.000 1.184 67 W HN 0.938 nan 8.180 nan 0.000 0.544 68 G N 1.037 110.115 108.800 0.464 0.000 2.735 68 G HA2 0.203 4.163 3.960 0.000 0.000 0.192 68 G HA3 0.203 4.163 3.960 0.000 0.000 0.192 68 G C -0.630 174.430 174.900 0.267 0.000 1.547 68 G CA -0.149 45.179 45.100 0.380 0.000 1.080 68 G HN 0.409 nan 8.290 nan 0.000 0.569 69 D N -1.498 119.016 120.400 0.190 0.000 2.714 69 D HA 0.438 5.078 4.640 0.000 0.000 0.278 69 D C -0.318 176.026 176.300 0.073 0.000 1.102 69 D CA -0.353 53.713 54.000 0.110 0.000 1.108 69 D CB 1.861 42.705 40.800 0.074 0.000 1.444 69 D HN 0.429 nan 8.370 nan 0.000 0.568 74 G N 0.284 109.069 108.800 -0.024 0.000 2.384 74 G HA2 0.495 4.455 3.960 0.000 0.000 0.300 74 G HA3 0.495 4.455 3.960 0.000 0.000 0.300 74 G C -1.084 173.811 174.900 -0.009 0.000 1.582 74 G CA -1.085 44.000 45.100 -0.025 0.000 0.875 74 G HN 0.565 nan 8.290 nan 0.000 0.628 75 R N 0.379 120.884 120.500 0.009 0.000 2.340 75 R HA 0.546 4.886 4.340 0.000 0.000 0.300 75 R C 0.324 176.739 176.300 0.191 0.000 1.069 75 R CA -0.337 55.816 56.100 0.088 0.000 0.984 75 R CB 0.591 30.909 30.300 0.030 0.000 1.003 75 R HN 0.510 nan 8.270 nan 0.000 0.459 76 R N 2.338 122.945 120.500 0.178 0.000 2.540 76 R HA 0.215 4.555 4.340 0.000 0.000 0.287 76 R C -0.652 175.656 176.300 0.013 0.000 0.980 76 R CA -0.749 55.346 56.100 -0.008 0.000 0.966 76 R CB 1.557 31.578 30.300 -0.464 0.000 1.106 76 R HN 0.371 nan 8.270 nan 0.000 0.480 77 K N 2.744 122.960 120.400 -0.307 0.000 2.262 77 K HA 0.177 4.497 4.320 0.000 0.000 0.282 77 K C -1.253 174.950 176.600 -0.662 0.000 1.066 77 K CA -0.225 55.603 56.287 -0.765 0.000 0.901 77 K CB 0.528 32.419 32.500 -1.016 0.000 1.089 77 K HN 0.425 nan 8.250 nan 0.000 0.476 78 Y N 2.838 122.698 120.300 -0.734 0.000 2.352 78 Y HA 0.261 4.810 4.550 -0.000 0.000 0.326 78 Y C -0.476 174.967 175.900 -0.763 0.000 1.166 78 Y CA -0.367 57.347 58.100 -0.644 0.000 1.182 78 Y CB 0.995 38.907 38.460 -0.914 0.000 1.216 78 Y HN 0.446 nan 8.280 nan 0.000 0.474 79 Y N 1.494 121.733 120.300 -0.101 0.000 2.509 79 Y HA 0.661 5.211 4.550 0.000 0.000 0.341 79 Y C -0.349 175.549 175.900 -0.003 0.000 1.038 79 Y CA -1.239 56.795 58.100 -0.111 0.000 1.089 79 Y CB 1.825 40.135 38.460 -0.250 0.000 1.241 79 Y HN 0.451 nan 8.280 nan 0.000 0.468 80 R N 1.497 122.100 120.500 0.172 0.000 2.651 80 R HA 0.594 4.934 4.340 0.000 0.000 0.278 80 R C -2.015 174.324 176.300 0.066 0.000 1.010 80 R CA -1.149 55.049 56.100 0.163 0.000 0.896 80 R CB 1.384 31.839 30.300 0.259 0.000 1.211 80 R HN 0.537 nan 8.270 nan 0.000 0.456 81 L N 3.049 124.290 121.223 0.029 0.000 2.513 81 L HA 0.097 4.437 4.340 0.000 0.000 0.272 81 L C 0.331 177.248 176.870 0.079 0.000 1.187 81 L CA 0.956 55.771 54.840 -0.042 0.000 0.895 81 L CB 0.873 42.777 42.059 -0.258 0.000 1.147 81 L HN 0.950 nan 8.230 nan 0.000 0.483 82 T N 0.497 115.086 114.554 0.059 0.000 2.754 82 T HA 0.200 4.550 4.350 0.000 0.000 0.286 82 T C 1.017 175.822 174.700 0.176 0.000 0.997 82 T CA -0.251 61.908 62.100 0.099 0.000 0.982 82 T CB 0.516 69.418 68.868 0.056 0.000 1.027 82 T HN 0.663 nan 8.240 nan 0.000 0.529 83 E N -0.186 120.090 120.200 0.128 0.000 2.110 83 E HA -0.025 4.325 4.350 0.000 0.000 0.193 83 E C 1.962 178.630 176.600 0.113 0.000 0.988 83 E CA 1.043 57.514 56.400 0.119 0.000 0.804 83 E CB -0.337 29.391 29.700 0.046 0.000 0.745 83 E HN 0.646 nan 8.360 nan 0.000 0.458 84 I N 0.272 120.887 120.570 0.076 0.000 2.286 84 I HA -0.180 3.990 4.170 0.000 0.000 0.248 84 I C 2.420 178.571 176.117 0.057 0.000 1.115 84 I CA 0.980 62.315 61.300 0.059 0.000 1.392 84 I CB -0.567 37.457 38.000 0.041 0.000 1.065 84 I HN 0.194 nan 8.210 nan 0.000 0.418 85 G N 0.164 108.991 108.800 0.046 0.000 2.459 85 G HA2 -0.295 3.665 3.960 0.000 0.000 0.217 85 G HA3 -0.295 3.665 3.960 0.000 0.000 0.217 85 G C 1.379 176.268 174.900 -0.018 0.000 1.183 85 G CA 1.060 46.156 45.100 -0.008 0.000 0.776 85 G HN 0.377 nan 8.290 nan 0.000 0.552 86 H N -0.211 118.867 119.070 0.014 0.000 2.319 86 H HA -0.040 4.516 4.556 -0.000 0.000 0.299 86 H C 2.543 177.882 175.328 0.019 0.000 1.092 86 H CA 1.732 57.787 56.048 0.012 0.000 1.302 86 H CB 0.051 29.816 29.762 0.005 0.000 1.373 86 H HN 0.354 nan 8.280 nan 0.000 0.497 87 E N 0.759 121.049 120.200 0.151 0.000 2.049 87 E HA -0.197 4.153 4.350 0.000 0.000 0.198 87 E C 1.862 178.511 176.600 0.081 0.000 1.007 87 E CA 1.487 57.943 56.400 0.094 0.000 0.809 87 E CB -0.389 29.353 29.700 0.070 0.000 0.749 87 E HN 0.422 nan 8.360 nan 0.000 0.450 88 N N -0.672 118.069 118.700 0.068 0.000 2.036 88 N HA -0.207 4.533 4.740 0.000 0.000 0.195 88 N C 1.934 177.494 175.510 0.083 0.000 1.037 88 N CA 1.858 54.947 53.050 0.065 0.000 0.855 88 N CB -0.209 38.307 38.487 0.047 0.000 1.033 88 N HN 0.284 nan 8.380 nan 0.000 0.423 89 M N 0.317 119.957 119.600 0.067 0.000 2.149 89 M HA -0.177 4.303 4.480 0.000 0.000 0.261 89 M C 2.348 178.727 176.300 0.132 0.000 1.064 89 M CA 1.290 56.638 55.300 0.080 0.000 1.102 89 M CB -0.275 32.338 32.600 0.022 0.000 1.369 89 M HN 0.138 nan 8.290 nan 0.000 0.408 90 R N 0.959 121.527 120.500 0.113 0.000 2.066 90 R HA -0.106 4.234 4.340 0.000 0.000 0.232 90 R C 2.017 178.429 176.300 0.187 0.000 1.131 90 R CA 1.347 57.525 56.100 0.130 0.000 0.955 90 R CB -0.275 30.076 30.300 0.084 0.000 0.851 90 R HN 0.318 nan 8.270 nan 0.000 0.432 91 L N 0.294 121.600 121.223 0.138 0.000 2.131 91 L HA -0.132 4.208 4.340 0.000 0.000 0.210 91 L C 2.611 179.569 176.870 0.147 0.000 1.092 91 L CA 1.272 56.185 54.840 0.122 0.000 0.759 91 L CB -0.399 41.708 42.059 0.081 0.000 0.903 91 L HN 0.343 nan 8.230 nan 0.000 0.435 92 A N -0.462 122.471 122.820 0.189 0.000 1.897 92 A HA -0.212 4.108 4.320 0.000 0.000 0.215 92 A C 2.153 179.946 177.584 0.347 0.000 1.181 92 A CA 1.022 53.217 52.037 0.263 0.000 0.620 92 A CB -0.727 18.430 19.000 0.262 0.000 0.821 92 A HN 0.375 nan 8.150 nan 0.000 0.443 93 F N 1.053 121.098 119.950 0.159 0.000 2.095 93 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 93 F C 2.222 178.107 175.800 0.141 0.000 1.104 93 F CA 2.370 60.453 58.000 0.138 0.000 1.232 93 F CB -0.187 38.860 39.000 0.079 0.000 0.987 93 F HN 0.352 nan 8.300 nan 0.000 0.475 94 E N -0.712 119.649 120.200 0.269 0.000 2.047 94 E HA -0.217 4.133 4.350 0.000 0.000 0.191 94 E C 2.389 179.002 176.600 0.021 0.000 0.987 94 E CA 1.287 57.766 56.400 0.131 0.000 0.799 94 E CB -0.426 29.370 29.700 0.160 0.000 0.752 94 E HN 0.359 nan 8.360 nan 0.000 0.449 95 S N -0.244 115.475 115.700 0.031 0.000 2.359 95 S HA -0.183 4.287 4.470 0.000 0.000 0.224 95 S C 1.544 176.068 174.600 -0.126 0.000 1.035 95 S CA 1.253 59.409 58.200 -0.074 0.000 1.018 95 S CB -0.262 62.864 63.200 -0.122 0.000 0.876 95 S HN 0.401 nan 8.310 nan 0.000 0.448 96 W N 1.024 122.261 121.300 -0.105 0.000 2.518 96 W HA 0.110 4.769 4.660 -0.000 0.000 0.273 96 W C 3.026 179.434 176.519 -0.186 0.000 1.247 96 W CA 0.653 57.921 57.345 -0.128 0.000 1.288 96 W CB -0.447 28.937 29.460 -0.128 0.000 1.107 96 W HN 0.351 nan 8.180 nan 0.000 0.586 97 S N 0.508 116.172 115.700 -0.060 0.000 2.383 97 S HA -0.171 4.299 4.470 0.000 0.000 0.227 97 S C 1.914 176.473 174.600 -0.068 0.000 1.026 97 S CA 1.249 59.351 58.200 -0.162 0.000 0.981 97 S CB -0.144 62.861 63.200 -0.325 0.000 0.818 97 S HN 0.222 nan 8.310 nan 0.000 0.472 98 R N 0.050 120.515 120.500 -0.058 0.000 2.081 98 R HA -0.016 4.324 4.340 0.000 0.000 0.235 98 R C 2.290 178.559 176.300 -0.053 0.000 1.131 98 R CA 1.480 57.550 56.100 -0.051 0.000 0.960 98 R CB -0.633 29.632 30.300 -0.059 0.000 0.856 98 R HN 0.335 nan 8.270 nan 0.000 0.436 99 V N 1.689 121.561 119.914 -0.071 0.000 2.252 99 V HA -0.305 3.815 4.120 0.000 0.000 0.249 99 V C 1.586 177.687 176.094 0.012 0.000 1.056 99 V CA 2.097 64.361 62.300 -0.060 0.000 1.022 99 V CB -0.443 31.315 31.823 -0.109 0.000 0.641 99 V HN 0.328 nan 8.190 nan 0.000 0.445 100 D N -0.427 120.001 120.400 0.047 0.000 2.149 100 D HA -0.184 4.456 4.640 0.000 0.000 0.198 100 D C 2.183 178.488 176.300 0.009 0.000 0.990 100 D CA 1.289 55.311 54.000 0.037 0.000 0.839 100 D CB -0.235 40.578 40.800 0.021 0.000 0.948 100 D HN 0.264 nan 8.370 nan 0.000 0.460 101 K N 0.889 121.286 120.400 -0.005 0.000 2.057 101 K HA 0.003 4.323 4.320 0.000 0.000 0.206 101 K C 2.081 178.676 176.600 -0.008 0.000 1.050 101 K CA 0.586 56.868 56.287 -0.007 0.000 0.935 101 K CB -0.532 31.961 32.500 -0.012 0.000 0.715 101 K HN 0.158 nan 8.250 nan 0.000 0.439 102 I N 0.141 120.703 120.570 -0.014 0.000 2.286 102 I HA -0.274 3.896 4.170 0.000 0.000 0.248 102 I C 2.053 178.165 176.117 -0.007 0.000 1.115 102 I CA 1.132 62.422 61.300 -0.016 0.000 1.392 102 I CB -0.217 37.765 38.000 -0.029 0.000 1.065 102 I HN 0.099 nan 8.210 nan 0.000 0.418 103 I N 0.470 121.040 120.570 0.001 0.000 2.202 103 I HA -0.288 3.882 4.170 0.000 0.000 0.242 103 I C 2.611 178.732 176.117 0.006 0.000 1.091 103 I CA 1.377 62.682 61.300 0.009 0.000 1.368 103 I CB -0.401 37.612 38.000 0.023 0.000 1.058 103 I HN 0.248 nan 8.210 nan 0.000 0.410 104 E N 1.340 121.543 120.200 0.005 0.000 2.114 104 E HA -0.290 4.060 4.350 0.000 0.000 0.199 104 E C 1.825 178.426 176.600 0.001 0.000 1.008 104 E CA 2.003 58.405 56.400 0.003 0.000 0.810 104 E CB -0.092 29.610 29.700 0.002 0.000 0.739 104 E HN 0.557 nan 8.360 nan 0.000 0.456 105 N N -0.329 118.371 118.700 -0.001 0.000 2.216 105 N HA -0.093 4.647 4.740 0.000 0.000 0.183 105 N C 1.983 177.491 175.510 -0.002 0.000 1.017 105 N CA 0.591 53.640 53.050 -0.003 0.000 0.861 105 N CB 0.000 38.484 38.487 -0.005 0.000 0.986 105 N HN 0.129 nan 8.380 nan 0.000 0.428 106 L N 1.260 122.481 121.223 -0.002 0.000 2.042 106 L HA -0.186 4.154 4.340 0.000 0.000 0.210 106 L C 2.158 179.027 176.870 -0.000 0.000 1.076 106 L CA 1.393 56.232 54.840 -0.002 0.000 0.749 106 L CB -0.314 41.744 42.059 -0.001 0.000 0.893 106 L HN 0.207 nan 8.230 nan 0.000 0.432 107 E N -0.135 120.065 120.200 0.001 0.000 2.047 107 E HA -0.200 4.150 4.350 0.000 0.000 0.191 107 E C 2.312 178.913 176.600 0.001 0.000 0.987 107 E CA 1.162 57.563 56.400 0.002 0.000 0.799 107 E CB -0.191 29.511 29.700 0.003 0.000 0.752 107 E HN 0.481 nan 8.360 nan 0.000 0.449 108 A N 1.608 124.428 122.820 0.001 0.000 1.902 108 A HA -0.234 4.086 4.320 0.000 0.000 0.217 108 A C 1.824 179.408 177.584 -0.000 0.000 1.181 108 A CA 1.706 53.743 52.037 0.000 0.000 0.623 108 A CB -0.544 18.456 19.000 0.000 0.000 0.818 108 A HN 0.152 nan 8.150 nan 0.000 0.443 109 N N 0.030 118.730 118.700 -0.001 0.000 2.120 109 N HA -0.163 4.577 4.740 0.000 0.000 0.188 109 N C 1.625 177.134 175.510 -0.001 0.000 1.024 109 N CA 1.739 54.788 53.050 -0.001 0.000 0.852 109 N CB -0.407 38.079 38.487 -0.002 0.000 1.003 109 N HN 0.710 nan 8.380 nan 0.000 0.424 110 K N 1.489 121.889 120.400 -0.001 0.000 2.032 110 K HA -0.076 4.244 4.320 0.000 0.000 0.209 110 K C 1.871 178.470 176.600 -0.000 0.000 1.048 110 K CA 1.421 57.708 56.287 -0.001 0.000 0.927 110 K CB -0.030 32.470 32.500 -0.000 0.000 0.712 110 K HN -0.017 nan 8.250 nan 0.000 0.441 111 K N 0.065 120.465 120.400 0.000 0.000 2.057 111 K HA -0.119 4.201 4.320 0.000 0.000 0.207 111 K C 2.299 178.899 176.600 0.000 0.000 1.049 111 K CA 1.714 58.002 56.287 0.000 0.000 0.931 111 K CB -0.133 32.368 32.500 0.001 0.000 0.714 111 K HN 0.403 nan 8.250 nan 0.000 0.440 112 S N 0.367 116.067 115.700 -0.000 0.000 2.395 112 S HA -0.063 4.407 4.470 0.000 0.000 0.225 112 S C 1.656 176.256 174.600 -0.000 0.000 1.027 112 S CA 0.678 58.878 58.200 -0.000 0.000 0.965 112 S CB -0.064 63.136 63.200 -0.000 0.000 0.812 112 S HN 0.245 nan 8.310 nan 0.000 0.482 113 E N 1.197 121.397 120.200 -0.001 0.000 2.338 113 E HA 0.045 4.395 4.350 0.000 0.000 0.197 113 E C 2.168 178.767 176.600 -0.001 0.000 1.007 113 E CA 0.751 57.150 56.400 -0.001 0.000 0.849 113 E CB -0.234 29.465 29.700 -0.001 0.000 0.774 113 E HN 0.763 nan 8.360 nan 0.000 0.506 114 A N 0.947 123.766 122.820 -0.000 0.000 1.930 114 A HA -0.065 4.255 4.320 0.000 0.000 0.215 114 A C 2.086 179.669 177.584 -0.000 0.000 1.176 114 A CA 0.494 52.531 52.037 -0.000 0.000 0.632 114 A CB -0.277 18.723 19.000 -0.000 0.000 0.819 114 A HN 0.083 nan 8.150 nan 0.000 0.445 115 I N 0.128 120.698 120.570 -0.000 0.000 2.142 115 I HA -0.216 3.954 4.170 0.000 0.000 0.240 115 I C 1.170 177.287 176.117 -0.000 0.000 1.078 115 I CA 1.090 62.390 61.300 -0.000 0.000 1.343 115 I CB -0.342 37.658 38.000 0.000 0.000 1.046 115 I HN 0.215 nan 8.210 nan 0.000 0.405 116 K N 0.000 120.400 120.400 -0.000 0.000 2.780 116 K HA 0.000 4.320 4.320 0.000 0.000 0.191 116 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 116 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 116 K HN 0.000 nan 8.250 nan 0.000 0.543