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 3i1s_1_M DATA FIRST_RESID 1 DATA SEQUENCE ARIAGINIPD HKHAVIALTS IYGVGKTRSK AILAAAGIAE DVKISELSEG DATA SEQUENCE QIDTLRDEVA KFVVEGDLRR EISMSIKRLM DLGCYRGLRH RRGLPVRGQR DATA SEQUENCE TKTNARTRKG PRK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.595 177.584 0.018 0.000 1.274 1 A CA 0.000 52.046 52.037 0.015 0.000 0.836 1 A CB 0.000 19.008 19.000 0.014 0.000 0.831 2 R N -0.059 120.453 120.500 0.020 0.000 2.310 2 R HA 0.552 4.892 4.340 0.000 0.000 0.202 2 R C 1.074 177.390 176.300 0.027 0.000 0.933 2 R CA 1.101 57.216 56.100 0.025 0.000 1.054 2 R CB -0.647 29.669 30.300 0.026 0.000 0.985 2 R HN 0.789 nan 8.270 nan 0.000 0.489 3 I N -3.021 117.562 120.570 0.023 0.000 4.837 3 I HA -0.492 3.678 4.170 0.000 0.000 0.039 3 I C 1.102 177.235 176.117 0.026 0.000 0.633 3 I CA 1.692 63.006 61.300 0.023 0.000 0.481 3 I CB -1.234 36.780 38.000 0.023 0.000 0.491 3 I HN 0.196 nan 8.210 nan 0.000 0.152 4 A N -0.524 122.316 122.820 0.033 0.000 2.249 4 A HA 0.572 4.892 4.320 0.000 0.000 0.157 4 A C 1.003 178.614 177.584 0.044 0.000 1.879 4 A CA 0.669 52.727 52.037 0.036 0.000 1.424 4 A CB 0.123 19.146 19.000 0.039 0.000 1.616 4 A HN 1.045 nan 8.150 nan 0.000 0.377 5 G N 1.185 110.019 108.800 0.057 0.000 4.649 5 G HA2 0.496 4.456 3.960 0.000 0.000 0.312 5 G HA3 0.496 4.456 3.960 0.000 0.000 0.312 5 G C 0.679 175.624 174.900 0.075 0.000 1.403 5 G CA 0.100 45.246 45.100 0.077 0.000 1.248 5 G HN 1.401 nan 8.290 nan 0.000 0.581 6 I N -2.122 118.478 120.570 0.051 0.000 4.071 6 I HA -0.287 3.883 4.170 0.000 0.000 0.133 6 I C -1.108 175.040 176.117 0.052 0.000 1.144 6 I CA 0.420 61.746 61.300 0.044 0.000 2.708 6 I CB -1.476 36.545 38.000 0.035 0.000 1.706 6 I HN 0.165 nan 8.210 nan 0.000 0.348 7 N N 2.249 120.982 118.700 0.055 0.000 2.424 7 N HA 0.588 5.328 4.740 0.000 0.000 0.271 7 N C 0.067 175.598 175.510 0.035 0.000 0.985 7 N CA -0.631 52.450 53.050 0.051 0.000 0.921 7 N CB 1.147 39.666 38.487 0.052 0.000 1.149 7 N HN 0.410 nan 8.380 nan 0.000 0.492 8 I N 2.758 123.348 120.570 0.032 0.000 3.004 8 I HA 0.293 4.463 4.170 0.000 0.000 0.328 8 I C -1.931 174.202 176.117 0.027 0.000 1.296 8 I CA -1.317 59.999 61.300 0.026 0.000 1.005 8 I CB -0.345 37.669 38.000 0.024 0.000 1.928 8 I HN 0.200 nan 8.210 nan 0.000 0.545 9 P HA 0.483 nan 4.420 nan 0.000 0.281 9 P C -0.836 176.482 177.300 0.029 0.000 1.264 9 P CA -0.128 62.989 63.100 0.028 0.000 0.824 9 P CB 2.112 33.824 31.700 0.019 0.000 1.092 10 D N -1.764 118.663 120.400 0.046 0.000 2.727 10 D HA 0.192 4.832 4.640 0.000 0.000 0.264 10 D C -0.428 175.931 176.300 0.098 0.000 1.101 10 D CA -0.172 53.862 54.000 0.058 0.000 1.122 10 D CB 0.285 41.121 40.800 0.061 0.000 1.390 10 D HN 0.655 nan 8.370 nan 0.000 0.606 11 H N 0.664 119.729 119.070 -0.009 0.000 2.400 11 H HA -0.195 4.361 4.556 0.000 0.000 0.310 11 H C -1.239 174.087 175.328 -0.004 0.000 0.923 11 H CA 0.754 56.794 56.048 -0.013 0.000 1.024 11 H CB -0.838 28.919 29.762 -0.008 0.000 1.611 11 H HN -0.005 nan 8.280 nan 0.000 0.332 12 K N 3.767 124.011 120.400 -0.260 0.000 2.619 12 K HA 0.117 4.437 4.320 0.000 0.000 0.251 12 K C -0.493 176.026 176.600 -0.135 0.000 0.987 12 K CA -0.797 55.357 56.287 -0.222 0.000 0.844 12 K CB 1.072 33.515 32.500 -0.095 0.000 1.237 12 K HN 0.626 nan 8.250 nan 0.000 0.447 13 H N 0.863 119.817 119.070 -0.193 0.000 3.044 13 H HA -0.107 4.449 4.556 0.000 0.000 0.356 13 H C 1.618 176.901 175.328 -0.076 0.000 1.134 13 H CA 1.381 57.360 56.048 -0.115 0.000 1.387 13 H CB 1.013 30.717 29.762 -0.097 0.000 1.325 13 H HN 0.818 nan 8.280 nan 0.000 0.609 14 A N 3.003 125.929 122.820 0.177 0.000 1.870 14 A HA -0.296 4.024 4.320 0.000 0.000 0.219 14 A C 2.434 180.052 177.584 0.057 0.000 1.286 14 A CA 2.748 54.841 52.037 0.094 0.000 0.682 14 A CB -1.206 17.863 19.000 0.114 0.000 0.844 14 A HN 0.522 nan 8.150 nan 0.000 0.460 15 V N -0.452 119.491 119.914 0.049 0.000 2.270 15 V HA -0.221 3.899 4.120 0.000 0.000 0.245 15 V C 2.397 178.483 176.094 -0.012 0.000 1.043 15 V CA 1.931 64.230 62.300 -0.001 0.000 1.014 15 V CB -0.982 30.822 31.823 -0.031 0.000 0.645 15 V HN 0.505 nan 8.190 nan 0.000 0.447 16 I N 1.290 121.854 120.570 -0.011 0.000 2.290 16 I HA -0.319 3.851 4.170 0.000 0.000 0.253 16 I C 2.523 178.623 176.117 -0.029 0.000 1.112 16 I CA 1.847 63.131 61.300 -0.027 0.000 1.377 16 I CB -0.894 37.097 38.000 -0.015 0.000 1.060 16 I HN 0.254 nan 8.210 nan 0.000 0.428 17 A N 0.166 122.976 122.820 -0.017 0.000 1.845 17 A HA -0.134 4.186 4.320 0.000 0.000 0.215 17 A C 2.033 179.596 177.584 -0.036 0.000 1.195 17 A CA 1.643 53.662 52.037 -0.030 0.000 0.616 17 A CB -0.912 18.074 19.000 -0.022 0.000 0.832 17 A HN 0.355 nan 8.150 nan 0.000 0.443 18 L N 0.831 122.037 121.223 -0.030 0.000 2.478 18 L HA -0.038 4.302 4.340 0.000 0.000 0.223 18 L C 2.614 179.452 176.870 -0.053 0.000 1.140 18 L CA 1.665 56.485 54.840 -0.033 0.000 0.842 18 L CB -1.129 40.920 42.059 -0.018 0.000 0.953 18 L HN 0.637 nan 8.230 nan 0.000 0.452 19 T N -4.439 110.080 114.554 -0.059 0.000 2.652 19 T HA -0.197 4.153 4.350 0.000 0.000 0.267 19 T C 1.816 176.448 174.700 -0.113 0.000 1.039 19 T CA 1.661 63.718 62.100 -0.072 0.000 1.153 19 T CB -0.712 68.118 68.868 -0.064 0.000 0.863 19 T HN 0.214 nan 8.240 nan 0.000 0.428 20 S N 1.233 116.851 115.700 -0.136 0.000 2.803 20 S HA 0.300 4.770 4.470 0.000 0.000 0.226 20 S C 0.546 174.922 174.600 -0.373 0.000 0.962 20 S CA -0.116 57.946 58.200 -0.229 0.000 0.968 20 S CB -0.904 62.191 63.200 -0.175 0.000 0.786 20 S HN 0.501 nan 8.310 nan 0.000 0.527 21 I N 1.792 122.216 120.570 -0.243 0.000 2.416 21 I HA 0.083 4.253 4.170 0.000 0.000 0.288 21 I C 0.302 176.300 176.117 -0.199 0.000 1.051 21 I CA -0.421 60.760 61.300 -0.199 0.000 1.375 21 I CB 0.659 38.630 38.000 -0.048 0.000 1.407 21 I HN 0.232 nan 8.210 nan 0.000 0.516 22 Y N 4.620 124.938 120.300 0.030 0.000 2.621 22 Y HA 0.018 4.568 4.550 0.000 0.000 0.330 22 Y C 1.827 177.759 175.900 0.053 0.000 1.219 22 Y CA 0.023 58.144 58.100 0.035 0.000 1.286 22 Y CB -0.371 38.107 38.460 0.029 0.000 1.053 22 Y HN 0.726 nan 8.280 nan 0.000 0.498 23 G N -0.917 107.968 108.800 0.141 0.000 2.815 23 G HA2 0.350 4.310 3.960 0.000 0.000 0.215 23 G HA3 0.350 4.310 3.960 0.000 0.000 0.215 23 G C -0.240 174.724 174.900 0.107 0.000 1.054 23 G CA 0.365 45.558 45.100 0.153 0.000 0.832 23 G HN 0.106 nan 8.290 nan 0.000 0.557 24 V N -1.934 118.003 119.914 0.038 0.000 3.049 24 V HA 0.877 4.997 4.120 0.000 0.000 0.309 24 V C 0.834 176.911 176.094 -0.028 0.000 1.148 24 V CA -0.365 61.932 62.300 -0.004 0.000 0.990 24 V CB 1.082 32.895 31.823 -0.017 0.000 1.039 24 V HN 0.176 nan 8.190 nan 0.000 0.430 25 G N 1.147 109.926 108.800 -0.035 0.000 3.056 25 G HA2 0.329 4.289 3.960 0.000 0.000 0.175 25 G HA3 0.329 4.289 3.960 0.000 0.000 0.175 25 G C 0.333 175.206 174.900 -0.044 0.000 1.894 25 G CA 0.205 45.282 45.100 -0.038 0.000 0.910 25 G HN 0.749 nan 8.290 nan 0.000 0.462 26 K N -0.756 119.618 120.400 -0.043 0.000 2.625 26 K HA 0.243 4.563 4.320 0.000 0.000 0.190 26 K C 0.944 177.518 176.600 -0.043 0.000 1.174 26 K CA -0.008 56.252 56.287 -0.044 0.000 1.103 26 K CB 1.297 33.771 32.500 -0.044 0.000 0.900 26 K HN 0.255 nan 8.250 nan 0.000 0.540 27 T N 0.163 114.690 114.554 -0.045 0.000 3.146 27 T HA 0.049 4.399 4.350 0.000 0.000 0.235 27 T C 1.452 176.125 174.700 -0.045 0.000 0.985 27 T CA 0.128 62.201 62.100 -0.045 0.000 1.265 27 T CB 0.110 68.948 68.868 -0.049 0.000 0.946 27 T HN -0.022 nan 8.240 nan 0.000 0.418 28 R N 1.838 122.304 120.500 -0.055 0.000 2.323 28 R HA 0.186 4.526 4.340 0.000 0.000 0.198 28 R C 2.271 178.547 176.300 -0.040 0.000 0.988 28 R CA 0.241 56.309 56.100 -0.053 0.000 1.041 28 R CB -0.673 29.581 30.300 -0.077 0.000 0.926 28 R HN 0.277 nan 8.270 nan 0.000 0.476 29 S N 0.126 115.803 115.700 -0.039 0.000 2.474 29 S HA -0.083 4.388 4.470 0.000 0.000 0.235 29 S C 1.694 176.281 174.600 -0.023 0.000 0.997 29 S CA 1.199 59.382 58.200 -0.030 0.000 0.949 29 S CB 0.144 63.323 63.200 -0.034 0.000 0.766 29 S HN 0.377 nan 8.310 nan 0.000 0.517 30 K N -0.391 119.994 120.400 -0.025 0.000 2.329 30 K HA 0.358 4.678 4.320 0.000 0.000 0.198 30 K C 2.019 178.609 176.600 -0.016 0.000 1.085 30 K CA 0.674 56.949 56.287 -0.019 0.000 0.961 30 K CB -0.295 32.191 32.500 -0.024 0.000 0.971 30 K HN 0.244 nan 8.250 nan 0.000 0.502 31 A N 1.808 124.614 122.820 -0.023 0.000 2.067 31 A HA -0.080 4.240 4.320 0.000 0.000 0.219 31 A C 1.940 179.514 177.584 -0.016 0.000 1.158 31 A CA 0.736 52.760 52.037 -0.021 0.000 0.661 31 A CB -0.468 18.514 19.000 -0.029 0.000 0.801 31 A HN 0.422 nan 8.150 nan 0.000 0.452 32 I N 0.016 120.577 120.570 -0.016 0.000 2.439 32 I HA -0.143 4.027 4.170 0.000 0.000 0.251 32 I C 1.885 178.000 176.117 -0.003 0.000 1.139 32 I CA 1.231 62.525 61.300 -0.009 0.000 1.438 32 I CB -0.466 37.530 38.000 -0.006 0.000 1.085 32 I HN 0.344 nan 8.210 nan 0.000 0.427 33 L N 0.774 121.995 121.223 -0.003 0.000 2.201 33 L HA -0.091 4.249 4.340 0.000 0.000 0.212 33 L C 2.722 179.592 176.870 0.000 0.000 1.105 33 L CA 0.947 55.787 54.840 0.001 0.000 0.775 33 L CB -0.866 41.196 42.059 0.004 0.000 0.913 33 L HN 0.181 nan 8.230 nan 0.000 0.440 34 A N 0.361 123.180 122.820 -0.003 0.000 2.070 34 A HA -0.103 4.217 4.320 0.000 0.000 0.220 34 A C 2.552 180.135 177.584 -0.002 0.000 1.159 34 A CA 1.514 53.549 52.037 -0.003 0.000 0.656 34 A CB -0.447 18.549 19.000 -0.007 0.000 0.800 34 A HN 0.399 nan 8.150 nan 0.000 0.453 35 A N -0.057 122.762 122.820 -0.001 0.000 1.845 35 A HA 0.254 4.574 4.320 0.000 0.000 0.215 35 A C 2.071 179.656 177.584 0.002 0.000 1.195 35 A CA 1.694 53.732 52.037 0.001 0.000 0.616 35 A CB -0.811 18.191 19.000 0.003 0.000 0.832 35 A HN 1.184 nan 8.150 nan 0.000 0.443 36 A N -0.908 121.913 122.820 0.003 0.000 2.640 36 A HA 0.474 4.794 4.320 0.000 0.000 0.282 36 A C 1.315 178.901 177.584 0.003 0.000 1.357 36 A CA 0.628 52.667 52.037 0.003 0.000 0.946 36 A CB -1.404 17.598 19.000 0.003 0.000 1.065 36 A HN 1.848 nan 8.150 nan 0.000 0.541 37 G N 0.666 109.467 108.800 0.002 0.000 2.441 37 G HA2 -0.232 3.728 3.960 0.000 0.000 0.298 37 G HA3 -0.232 3.728 3.960 0.000 0.000 0.298 37 G C 0.080 174.983 174.900 0.004 0.000 0.949 37 G CA 0.239 45.340 45.100 0.003 0.000 1.072 37 G HN 0.388 nan 8.290 nan 0.000 0.512 38 I N 1.003 121.576 120.570 0.005 0.000 2.581 38 I HA 0.302 4.472 4.170 0.000 0.000 0.285 38 I C 1.439 177.565 176.117 0.013 0.000 1.129 38 I CA -0.452 60.852 61.300 0.007 0.000 1.397 38 I CB -0.370 37.635 38.000 0.008 0.000 1.399 38 I HN 0.528 nan 8.210 nan 0.000 0.537 39 A N 6.554 129.381 122.820 0.013 0.000 2.598 39 A HA -0.085 4.235 4.320 0.000 0.000 0.239 39 A C 1.577 179.187 177.584 0.042 0.000 1.032 39 A CA 0.263 52.312 52.037 0.021 0.000 0.760 39 A CB -0.177 18.831 19.000 0.014 0.000 0.946 39 A HN 0.845 nan 8.150 nan 0.000 0.512 40 E N 2.227 122.454 120.200 0.045 0.000 2.086 40 E HA -0.247 4.103 4.350 0.000 0.000 0.205 40 E C 0.038 176.732 176.600 0.158 0.000 1.027 40 E CA 1.582 58.021 56.400 0.064 0.000 0.830 40 E CB -0.394 29.328 29.700 0.038 0.000 0.751 40 E HN 0.769 nan 8.360 nan 0.000 0.456 41 D N 0.083 120.578 120.400 0.160 0.000 2.469 41 D HA 0.317 4.957 4.640 0.000 0.000 0.278 41 D C -0.073 176.220 176.300 -0.012 0.000 1.231 41 D CA -0.466 53.683 54.000 0.248 0.000 1.075 41 D CB 0.873 41.763 40.800 0.151 0.000 1.121 41 D HN -0.017 nan 8.370 nan 0.000 0.571 42 V N -0.052 119.746 119.914 -0.194 0.000 3.480 42 V HA -0.232 3.888 4.120 0.000 0.000 0.494 42 V C 0.471 176.396 176.094 -0.281 0.000 0.682 42 V CA 0.609 62.787 62.300 -0.203 0.000 2.039 42 V CB -0.865 30.910 31.823 -0.081 0.000 2.474 42 V HN 0.528 nan 8.190 nan 0.000 0.505 43 K N 4.464 124.688 120.400 -0.293 0.000 2.842 43 K HA 0.615 4.935 4.320 0.000 0.000 0.310 43 K C 0.289 176.828 176.600 -0.101 0.000 0.992 43 K CA -0.770 55.378 56.287 -0.232 0.000 1.207 43 K CB 0.622 32.970 32.500 -0.253 0.000 1.478 43 K HN 0.589 nan 8.250 nan 0.000 0.601 44 I N 2.308 122.841 120.570 -0.063 0.000 2.372 44 I HA -0.109 4.061 4.170 0.000 0.000 0.298 44 I C 0.501 176.616 176.117 -0.002 0.000 1.137 44 I CA 0.464 61.751 61.300 -0.021 0.000 1.314 44 I CB -0.326 37.672 38.000 -0.003 0.000 1.444 44 I HN 0.686 nan 8.210 nan 0.000 0.541 45 S N 3.198 118.892 115.700 -0.010 0.000 6.368 45 S HA -0.031 4.439 4.470 0.000 0.000 0.099 45 S C 0.382 174.977 174.600 -0.008 0.000 1.212 45 S CA -0.626 57.572 58.200 -0.004 0.000 1.376 45 S CB 0.096 63.295 63.200 -0.002 0.000 1.894 45 S HN 0.443 nan 8.310 nan 0.000 0.547 46 E N 2.572 122.763 120.200 -0.015 0.000 2.773 46 E HA 0.464 4.814 4.350 0.000 0.000 0.302 46 E C -0.475 176.118 176.600 -0.011 0.000 1.574 46 E CA 0.145 56.538 56.400 -0.013 0.000 1.775 46 E CB 0.001 29.692 29.700 -0.016 0.000 1.413 46 E HN 0.605 nan 8.360 nan 0.000 0.471 47 L N -0.301 120.917 121.223 -0.008 0.000 2.596 47 L HA 0.273 4.613 4.340 0.000 0.000 0.265 47 L C -0.731 176.138 176.870 -0.003 0.000 0.962 47 L CA -0.347 54.490 54.840 -0.006 0.000 0.891 47 L CB 1.936 43.991 42.059 -0.007 0.000 1.248 47 L HN -0.061 nan 8.230 nan 0.000 0.410 48 S N 2.118 117.817 115.700 -0.001 0.000 2.617 48 S HA 0.326 4.796 4.470 0.000 0.000 0.269 48 S C -0.042 174.558 174.600 0.001 0.000 1.292 48 S CA -0.516 57.684 58.200 0.000 0.000 1.010 48 S CB 0.841 64.041 63.200 0.000 0.000 0.944 48 S HN 0.649 nan 8.310 nan 0.000 0.536 49 E N 1.977 122.178 120.200 0.002 0.000 1.881 49 E HA 0.310 4.660 4.350 0.000 0.000 0.264 49 E C 0.670 177.272 176.600 0.003 0.000 1.243 49 E CA 0.300 56.702 56.400 0.003 0.000 0.965 49 E CB 0.110 29.813 29.700 0.004 0.000 1.055 49 E HN 0.848 nan 8.360 nan 0.000 0.412 50 G N 2.357 111.159 108.800 0.003 0.000 4.470 50 G HA2 -0.119 3.841 3.960 0.000 0.000 0.220 50 G HA3 -0.119 3.841 3.960 0.000 0.000 0.220 50 G C 0.606 175.508 174.900 0.003 0.000 0.780 50 G CA -0.098 45.004 45.100 0.003 0.000 0.977 50 G HN 0.398 nan 8.290 nan 0.000 0.749 51 Q N -0.865 118.936 119.800 0.003 0.000 2.313 51 Q HA 0.395 4.735 4.340 0.000 0.000 0.263 51 Q C 1.593 177.594 176.000 0.003 0.000 0.820 51 Q CA 0.226 56.030 55.803 0.002 0.000 0.974 51 Q CB 0.443 29.181 28.738 0.001 0.000 1.156 51 Q HN 0.331 nan 8.270 nan 0.000 0.517 52 I N 0.914 121.485 120.570 0.003 0.000 3.718 52 I HA 0.001 4.171 4.170 0.000 0.000 0.297 52 I C 0.541 176.662 176.117 0.006 0.000 1.220 52 I CA 0.661 61.963 61.300 0.004 0.000 1.381 52 I CB 0.635 38.636 38.000 0.003 0.000 1.238 52 I HN 0.117 nan 8.210 nan 0.000 0.448 53 D N 0.039 120.443 120.400 0.006 0.000 2.379 53 D HA -0.098 4.542 4.640 0.000 0.000 0.243 53 D C 1.424 177.729 176.300 0.008 0.000 1.088 53 D CA 1.169 55.174 54.000 0.008 0.000 0.925 53 D CB -0.782 40.023 40.800 0.007 0.000 0.888 53 D HN 0.507 nan 8.370 nan 0.000 0.529 54 T N -2.623 111.935 114.554 0.008 0.000 3.000 54 T HA 0.152 4.502 4.350 0.000 0.000 0.248 54 T C 1.774 176.479 174.700 0.009 0.000 1.034 54 T CA -0.328 61.777 62.100 0.008 0.000 1.060 54 T CB -0.296 68.576 68.868 0.006 0.000 0.983 54 T HN 0.092 nan 8.240 nan 0.000 0.482 55 L N 1.106 122.334 121.223 0.009 0.000 2.660 55 L HA 0.260 4.600 4.340 0.000 0.000 0.238 55 L C 2.065 178.943 176.870 0.014 0.000 1.161 55 L CA -0.205 54.642 54.840 0.010 0.000 0.937 55 L CB -0.121 41.943 42.059 0.008 0.000 1.122 55 L HN 0.095 nan 8.230 nan 0.000 0.435 56 R N 0.144 120.654 120.500 0.015 0.000 2.200 56 R HA -0.059 4.281 4.340 0.000 0.000 0.208 56 R C 1.358 177.672 176.300 0.023 0.000 1.033 56 R CA 0.865 56.977 56.100 0.019 0.000 1.000 56 R CB -0.417 29.894 30.300 0.018 0.000 0.906 56 R HN 0.535 nan 8.270 nan 0.000 0.462 57 D N 0.519 120.931 120.400 0.021 0.000 2.154 57 D HA -0.103 4.537 4.640 0.000 0.000 0.211 57 D C 1.492 177.809 176.300 0.028 0.000 0.977 57 D CA 0.447 54.462 54.000 0.023 0.000 0.869 57 D CB -0.670 40.141 40.800 0.019 0.000 1.022 57 D HN 0.023 nan 8.370 nan 0.000 0.461 58 E N -0.100 120.114 120.200 0.023 0.000 2.233 58 E HA -0.162 4.188 4.350 0.000 0.000 0.199 58 E C 1.936 178.552 176.600 0.028 0.000 1.004 58 E CA 0.776 57.189 56.400 0.022 0.000 0.819 58 E CB -0.103 29.605 29.700 0.014 0.000 0.738 58 E HN 0.241 nan 8.360 nan 0.000 0.478 59 V N -0.371 119.561 119.914 0.031 0.000 2.379 59 V HA -0.058 4.062 4.120 0.000 0.000 0.243 59 V C 1.985 178.118 176.094 0.066 0.000 1.035 59 V CA 1.568 63.891 62.300 0.039 0.000 1.035 59 V CB -0.280 31.562 31.823 0.031 0.000 0.673 59 V HN 0.327 nan 8.190 nan 0.000 0.457 60 A N 0.322 123.177 122.820 0.059 0.000 1.958 60 A HA -0.263 4.057 4.320 0.000 0.000 0.221 60 A C 1.560 179.201 177.584 0.096 0.000 1.178 60 A CA 1.808 53.885 52.037 0.068 0.000 0.642 60 A CB -0.824 18.203 19.000 0.044 0.000 0.816 60 A HN 0.695 nan 8.150 nan 0.000 0.453 61 K N -0.824 119.632 120.400 0.093 0.000 1.964 61 K HA 0.197 4.517 4.320 0.000 0.000 0.206 61 K C -0.915 175.826 176.600 0.236 0.000 1.151 61 K CA 0.356 56.712 56.287 0.115 0.000 1.269 61 K CB -0.998 31.551 32.500 0.083 0.000 1.112 61 K HN 0.428 nan 8.250 nan 0.000 0.231 62 F N -0.746 119.209 119.950 0.008 0.000 2.798 62 F HA -0.061 4.466 4.527 0.000 0.000 0.325 62 F C -1.094 174.714 175.800 0.012 0.000 1.117 62 F CA -1.326 56.680 58.000 0.009 0.000 0.934 62 F CB 0.669 39.674 39.000 0.009 0.000 1.284 62 F HN -0.047 nan 8.300 nan 0.000 0.468 63 V N 3.471 122.765 119.914 -1.033 0.000 2.434 63 V HA 0.507 4.627 4.120 0.000 0.000 0.281 63 V C -0.241 175.568 176.094 -0.476 0.000 1.005 63 V CA -0.261 61.622 62.300 -0.694 0.000 1.089 63 V CB -0.222 31.200 31.823 -0.667 0.000 0.978 63 V HN 0.658 nan 8.190 nan 0.000 0.474 64 V N 3.955 123.795 119.914 -0.124 0.000 2.975 64 V HA 0.439 4.559 4.120 0.000 0.000 0.318 64 V C 1.282 177.390 176.094 0.024 0.000 1.077 64 V CA -0.381 61.944 62.300 0.041 0.000 1.000 64 V CB 1.212 33.094 31.823 0.099 0.000 1.066 64 V HN 1.003 nan 8.190 nan 0.000 0.452 65 E N 1.900 122.146 120.200 0.078 0.000 3.044 65 E HA -0.413 3.937 4.350 0.000 0.000 0.196 65 E C 1.762 178.364 176.600 0.004 0.000 0.925 65 E CA 2.062 58.496 56.400 0.056 0.000 1.720 65 E CB -1.235 28.504 29.700 0.064 0.000 1.674 65 E HN 0.997 nan 8.360 nan 0.000 0.402 66 G N 1.099 109.894 108.800 -0.009 0.000 2.628 66 G HA2 -0.328 3.632 3.960 0.000 0.000 0.217 66 G HA3 -0.328 3.632 3.960 0.000 0.000 0.217 66 G C 1.041 175.919 174.900 -0.037 0.000 1.240 66 G CA 1.569 46.654 45.100 -0.025 0.000 0.792 66 G HN 0.264 nan 8.290 nan 0.000 0.593 67 D N -0.277 120.090 120.400 -0.056 0.000 2.349 67 D HA 0.124 4.764 4.640 0.000 0.000 0.224 67 D C 2.173 178.420 176.300 -0.089 0.000 1.029 67 D CA -0.038 53.917 54.000 -0.075 0.000 0.879 67 D CB 0.441 41.183 40.800 -0.097 0.000 0.906 67 D HN 0.282 nan 8.370 nan 0.000 0.528 68 L N -0.202 120.978 121.223 -0.072 0.000 2.168 68 L HA 0.040 4.380 4.340 0.000 0.000 0.203 68 L C 1.443 178.305 176.870 -0.013 0.000 1.078 68 L CA 0.577 55.386 54.840 -0.052 0.000 0.780 68 L CB 0.322 42.377 42.059 -0.006 0.000 0.939 68 L HN -0.201 nan 8.230 nan 0.000 0.451 69 R N -0.550 119.947 120.500 -0.006 0.000 2.313 69 R HA 0.000 4.340 4.340 0.000 0.000 0.199 69 R C 1.871 178.164 176.300 -0.012 0.000 0.958 69 R CA 0.238 56.337 56.100 -0.001 0.000 1.047 69 R CB -0.456 29.843 30.300 -0.002 0.000 0.955 69 R HN 0.298 nan 8.270 nan 0.000 0.481 70 R N 0.925 121.412 120.500 -0.023 0.000 2.062 70 R HA -0.035 4.305 4.340 0.000 0.000 0.226 70 R C 0.926 177.212 176.300 -0.023 0.000 1.125 70 R CA 1.508 57.593 56.100 -0.026 0.000 0.966 70 R CB 0.181 30.460 30.300 -0.035 0.000 0.861 70 R HN 0.233 nan 8.270 nan 0.000 0.433 71 E N 0.519 120.703 120.200 -0.027 0.000 2.099 71 E HA -0.024 4.326 4.350 0.000 0.000 0.191 71 E C 2.036 178.626 176.600 -0.017 0.000 0.962 71 E CA 0.619 57.005 56.400 -0.024 0.000 0.826 71 E CB -0.105 29.576 29.700 -0.032 0.000 0.788 71 E HN 0.279 nan 8.360 nan 0.000 0.461 72 I N 1.042 121.605 120.570 -0.011 0.000 2.208 72 I HA -0.289 3.881 4.170 0.000 0.000 0.245 72 I C 2.408 178.519 176.117 -0.010 0.000 1.097 72 I CA 1.158 62.453 61.300 -0.007 0.000 1.363 72 I CB -0.003 38.003 38.000 0.010 0.000 1.051 72 I HN 0.080 nan 8.210 nan 0.000 0.413 73 S N 0.374 116.073 115.700 -0.002 0.000 2.419 73 S HA -0.244 4.226 4.470 0.000 0.000 0.233 73 S C 1.944 176.542 174.600 -0.004 0.000 1.016 73 S CA 1.623 59.826 58.200 0.004 0.000 0.974 73 S CB -0.314 62.889 63.200 0.004 0.000 0.786 73 S HN 0.513 nan 8.310 nan 0.000 0.492 74 M N 2.445 122.038 119.600 -0.011 0.000 2.067 74 M HA -0.076 4.404 4.480 0.000 0.000 0.260 74 M C 2.141 178.430 176.300 -0.018 0.000 1.069 74 M CA 2.644 57.935 55.300 -0.013 0.000 1.117 74 M CB -1.170 31.420 32.600 -0.015 0.000 1.334 74 M HN 0.379 nan 8.290 nan 0.000 0.407 75 S N 0.606 116.289 115.700 -0.029 0.000 2.402 75 S HA -0.156 4.314 4.470 0.000 0.000 0.233 75 S C 1.398 175.968 174.600 -0.050 0.000 1.030 75 S CA 1.443 59.617 58.200 -0.043 0.000 1.003 75 S CB -1.566 61.597 63.200 -0.062 0.000 0.813 75 S HN 0.681 nan 8.310 nan 0.000 0.477 76 I N 1.195 121.741 120.570 -0.040 0.000 2.848 76 I HA 0.285 4.455 4.170 0.000 0.000 0.274 76 I C 1.381 177.504 176.117 0.009 0.000 1.049 76 I CA 0.164 61.462 61.300 -0.003 0.000 2.038 76 I CB -0.524 37.510 38.000 0.056 0.000 1.403 76 I HN 0.204 nan 8.210 nan 0.000 0.847 77 K N 0.817 121.214 120.400 -0.004 0.000 1.960 77 K HA 0.020 4.340 4.320 0.000 0.000 0.118 77 K C 1.672 178.268 176.600 -0.006 0.000 2.331 77 K CA -0.046 56.240 56.287 -0.002 0.000 1.182 77 K CB -0.016 32.483 32.500 -0.002 0.000 2.595 77 K HN 0.194 nan 8.250 nan 0.000 0.428 78 R N 1.651 122.145 120.500 -0.011 0.000 2.055 78 R HA 0.094 4.434 4.340 0.000 0.000 0.228 78 R C 2.323 178.617 176.300 -0.010 0.000 1.143 78 R CA 1.337 57.431 56.100 -0.011 0.000 0.945 78 R CB -0.399 29.893 30.300 -0.013 0.000 0.841 78 R HN 0.123 nan 8.270 nan 0.000 0.429 79 L N 0.827 122.040 121.223 -0.017 0.000 2.051 79 L HA -0.208 4.132 4.340 0.000 0.000 0.214 79 L C 1.995 178.860 176.870 -0.007 0.000 1.076 79 L CA 1.383 56.214 54.840 -0.014 0.000 0.758 79 L CB -0.470 41.569 42.059 -0.033 0.000 0.890 79 L HN 0.255 nan 8.230 nan 0.000 0.433 80 M N -0.267 119.328 119.600 -0.008 0.000 2.915 80 M HA 0.004 4.484 4.480 0.000 0.000 0.206 80 M C 0.300 176.599 176.300 -0.002 0.000 1.271 80 M CA 0.076 55.373 55.300 -0.004 0.000 1.122 80 M CB -0.482 32.118 32.600 0.000 0.000 1.655 80 M HN 0.084 nan 8.290 nan 0.000 0.434 81 D N 1.218 121.617 120.400 -0.001 0.000 2.113 81 D HA 0.089 4.729 4.640 0.000 0.000 0.206 81 D C 1.075 177.376 176.300 0.002 0.000 0.979 81 D CA 1.382 55.382 54.000 0.000 0.000 0.862 81 D CB 0.281 41.081 40.800 0.001 0.000 1.013 81 D HN 0.198 nan 8.370 nan 0.000 0.455 82 L N -1.270 119.956 121.223 0.005 0.000 2.731 82 L HA 0.461 4.801 4.340 0.000 0.000 0.199 82 L C 1.604 178.480 176.870 0.009 0.000 1.976 82 L CA -0.412 54.432 54.840 0.007 0.000 2.802 82 L CB -0.463 41.602 42.059 0.010 0.000 2.882 82 L HN -0.066 nan 8.230 nan 0.000 0.651 83 G N -0.532 108.277 108.800 0.015 0.000 3.741 83 G HA2 0.226 4.186 3.960 0.000 0.000 0.263 83 G HA3 0.226 4.186 3.960 0.000 0.000 0.263 83 G C 0.002 174.922 174.900 0.033 0.000 1.175 83 G CA -0.205 44.907 45.100 0.019 0.000 1.642 83 G HN 0.454 nan 8.290 nan 0.000 0.644 84 C N 0.394 119.712 119.300 0.029 0.000 2.703 84 C HA 0.225 4.685 4.460 0.000 0.000 0.411 84 C C 1.881 176.911 174.990 0.065 0.000 1.290 84 C CA -0.629 58.420 59.018 0.051 0.000 2.054 84 C CB 0.008 27.768 27.740 0.033 0.000 2.732 84 C HN 0.676 nan 8.230 nan 0.000 0.650 85 Y N 3.194 123.500 120.300 0.011 0.000 2.089 85 Y HA -0.090 4.460 4.550 0.000 0.000 0.282 85 Y C 2.621 178.537 175.900 0.026 0.000 1.139 85 Y CA 2.492 60.601 58.100 0.016 0.000 1.123 85 Y CB -0.536 37.932 38.460 0.014 0.000 0.980 85 Y HN 0.828 nan 8.280 nan 0.000 0.493 86 R N 0.365 120.800 120.500 -0.109 0.000 2.103 86 R HA -0.097 4.243 4.340 0.000 0.000 0.242 86 R C 1.970 178.186 176.300 -0.140 0.000 1.142 86 R CA 1.532 57.532 56.100 -0.166 0.000 0.960 86 R CB -1.070 29.226 30.300 -0.008 0.000 0.858 86 R HN 0.498 nan 8.270 nan 0.000 0.439 87 G N -1.097 107.656 108.800 -0.078 0.000 3.340 87 G HA2 0.116 4.076 3.960 0.000 0.000 0.240 87 G HA3 0.116 4.076 3.960 0.000 0.000 0.240 87 G C 0.525 175.383 174.900 -0.070 0.000 1.327 87 G CA -0.092 44.980 45.100 -0.046 0.000 1.170 87 G HN 0.306 nan 8.290 nan 0.000 0.520 88 L N -1.994 119.139 121.223 -0.149 0.000 3.327 88 L HA 0.377 4.717 4.340 0.000 0.000 0.299 88 L C 2.166 178.928 176.870 -0.180 0.000 1.201 88 L CA -0.115 54.640 54.840 -0.142 0.000 1.059 88 L CB 0.470 42.446 42.059 -0.139 0.000 1.488 88 L HN 0.020 nan 8.230 nan 0.000 0.609 89 R N -1.485 118.878 120.500 -0.228 0.000 2.342 89 R HA 0.181 4.521 4.340 0.000 0.000 0.179 89 R C 1.690 177.933 176.300 -0.094 0.000 0.989 89 R CA 0.104 56.088 56.100 -0.193 0.000 1.125 89 R CB -0.165 29.945 30.300 -0.317 0.000 1.211 89 R HN 0.195 nan 8.270 nan 0.000 0.568 90 H N 1.809 120.795 119.070 -0.139 0.000 2.489 90 H HA -0.068 4.488 4.556 0.000 0.000 0.293 90 H C 1.286 176.578 175.328 -0.060 0.000 1.066 90 H CA 1.639 57.641 56.048 -0.077 0.000 1.305 90 H CB 0.559 30.286 29.762 -0.060 0.000 1.386 90 H HN 0.090 nan 8.280 nan 0.000 0.551 91 R N -0.908 119.603 120.500 0.018 0.000 2.397 91 R HA 0.150 4.490 4.340 0.000 0.000 0.241 91 R C 1.831 178.111 176.300 -0.034 0.000 0.914 91 R CA -0.181 55.916 56.100 -0.005 0.000 1.071 91 R CB 0.285 30.588 30.300 0.005 0.000 1.116 91 R HN -0.102 nan 8.270 nan 0.000 0.524 92 R N 0.307 120.774 120.500 -0.054 0.000 1.950 92 R HA 0.318 4.658 4.340 0.000 0.000 0.197 92 R C 1.056 177.321 176.300 -0.058 0.000 1.471 92 R CA 1.753 57.820 56.100 -0.054 0.000 1.156 92 R CB -0.364 29.899 30.300 -0.062 0.000 0.905 92 R HN 0.385 nan 8.270 nan 0.000 0.489 93 G N -0.774 107.984 108.800 -0.070 0.000 4.225 93 G HA2 0.150 4.110 3.960 0.000 0.000 0.177 93 G HA3 0.150 4.110 3.960 0.000 0.000 0.177 93 G C -0.701 174.156 174.900 -0.072 0.000 0.949 93 G CA -0.359 44.700 45.100 -0.069 0.000 0.796 93 G HN 0.101 nan 8.290 nan 0.000 0.504 94 L N 2.355 123.535 121.223 -0.071 0.000 2.334 94 L HA 0.597 4.937 4.340 0.000 0.000 0.273 94 L C -1.928 174.904 176.870 -0.063 0.000 1.013 94 L CA -2.290 52.519 54.840 -0.053 0.000 0.816 94 L CB 1.848 43.893 42.059 -0.023 0.000 1.278 94 L HN -0.165 nan 8.230 nan 0.000 0.431 95 P HA 0.052 nan 4.420 nan 0.000 0.280 95 P C 0.122 177.461 177.300 0.065 0.000 1.278 95 P CA -0.138 62.958 63.100 -0.007 0.000 0.787 95 P CB 1.133 32.843 31.700 0.016 0.000 1.163 96 V N -1.264 118.735 119.914 0.142 0.000 3.426 96 V HA 0.167 4.287 4.120 0.000 0.000 0.271 96 V C 2.327 178.524 176.094 0.172 0.000 1.530 96 V CA 0.210 62.633 62.300 0.205 0.000 1.021 96 V CB -0.633 31.331 31.823 0.235 0.000 0.824 96 V HN 0.428 nan 8.190 nan 0.000 0.432 97 R N 1.596 122.174 120.500 0.130 0.000 2.417 97 R HA 0.114 4.454 4.340 0.000 0.000 0.220 97 R C 0.906 177.251 176.300 0.075 0.000 1.128 97 R CA 0.904 57.060 56.100 0.093 0.000 1.048 97 R CB -0.513 29.834 30.300 0.078 0.000 0.835 97 R HN 0.612 nan 8.270 nan 0.000 0.483 98 G N -0.078 108.775 108.800 0.089 0.000 2.879 98 G HA2 -0.195 3.765 3.960 0.000 0.000 0.686 98 G HA3 -0.195 3.765 3.960 0.000 0.000 0.686 98 G C -0.997 173.936 174.900 0.055 0.000 1.115 98 G CA -0.116 45.026 45.100 0.069 0.000 0.770 98 G HN 0.394 nan 8.290 nan 0.000 0.601 99 Q N -1.125 118.705 119.800 0.050 0.000 3.077 99 Q HA 0.599 4.939 4.340 0.000 0.000 0.317 99 Q C -0.534 175.486 176.000 0.033 0.000 0.864 99 Q CA -0.411 55.414 55.803 0.037 0.000 0.808 99 Q CB 0.729 29.488 28.738 0.034 0.000 1.532 99 Q HN 1.424 nan 8.270 nan 0.000 0.474 100 R N -1.118 119.396 120.500 0.024 0.000 2.732 100 R HA 0.696 5.036 4.340 0.000 0.000 0.278 100 R C 0.316 176.626 176.300 0.018 0.000 0.976 100 R CA 0.068 56.181 56.100 0.021 0.000 0.963 100 R CB 1.291 31.600 30.300 0.016 0.000 1.150 100 R HN 0.753 nan 8.270 nan 0.000 0.478 101 T N -1.667 112.897 114.554 0.017 0.000 3.044 101 T HA 0.078 4.428 4.350 0.000 0.000 0.255 101 T C 1.190 175.895 174.700 0.008 0.000 1.073 101 T CA 0.181 62.288 62.100 0.012 0.000 1.125 101 T CB -0.091 68.786 68.868 0.015 0.000 0.908 101 T HN 0.612 nan 8.240 nan 0.000 0.480 102 K N 1.253 121.658 120.400 0.009 0.000 2.113 102 K HA -0.024 4.296 4.320 0.000 0.000 0.208 102 K C 0.417 177.020 176.600 0.005 0.000 1.047 102 K CA 1.343 57.634 56.287 0.007 0.000 0.928 102 K CB -0.153 32.352 32.500 0.007 0.000 0.716 102 K HN 0.450 nan 8.250 nan 0.000 0.446 103 T N -1.037 113.520 114.554 0.005 0.000 2.762 103 T HA 0.182 4.532 4.350 0.000 0.000 0.301 103 T C -0.893 173.809 174.700 0.003 0.000 1.299 103 T CA -0.983 61.118 62.100 0.003 0.000 1.005 103 T CB 1.355 70.225 68.868 0.003 0.000 1.377 103 T HN 0.070 nan 8.240 nan 0.000 0.504 104 N N -0.286 118.415 118.700 0.001 0.000 2.754 104 N HA -0.173 4.567 4.740 0.000 0.000 0.248 104 N C 0.691 176.200 175.510 -0.001 0.000 1.093 104 N CA 0.770 53.820 53.050 0.001 0.000 0.699 104 N CB -1.294 37.195 38.487 0.003 0.000 1.016 104 N HN 0.874 nan 8.380 nan 0.000 0.552 105 A N -0.358 122.460 122.820 -0.004 0.000 2.255 105 A HA -0.037 4.283 4.320 0.000 0.000 0.206 105 A C 1.995 179.572 177.584 -0.010 0.000 1.193 105 A CA 0.406 52.437 52.037 -0.009 0.000 0.794 105 A CB 0.038 19.032 19.000 -0.010 0.000 0.794 105 A HN 0.200 nan 8.150 nan 0.000 0.481 106 R N 0.128 120.624 120.500 -0.006 0.000 2.103 106 R HA -0.103 4.237 4.340 0.000 0.000 0.242 106 R C 0.898 177.193 176.300 -0.008 0.000 1.142 106 R CA 1.845 57.942 56.100 -0.006 0.000 0.960 106 R CB -1.600 28.698 30.300 -0.002 0.000 0.858 106 R HN 0.453 nan 8.270 nan 0.000 0.439 107 T N 0.605 115.154 114.554 -0.007 0.000 3.312 107 T HA 0.212 4.562 4.350 0.000 0.000 0.251 107 T C 0.935 175.623 174.700 -0.019 0.000 1.012 107 T CA 0.152 62.247 62.100 -0.008 0.000 0.925 107 T CB 0.206 69.073 68.868 -0.002 0.000 1.049 107 T HN 0.073 nan 8.240 nan 0.000 0.583 108 R N 0.908 121.393 120.500 -0.026 0.000 4.933 108 R HA 0.293 4.633 4.340 0.000 0.000 0.075 108 R C 0.777 177.052 176.300 -0.041 0.000 0.685 108 R CA 0.128 56.202 56.100 -0.043 0.000 1.394 108 R CB -0.076 30.196 30.300 -0.047 0.000 1.458 108 R HN -0.058 nan 8.270 nan 0.000 0.400 109 K N 1.137 121.518 120.400 -0.032 0.000 2.589 109 K HA 0.235 4.555 4.320 0.000 0.000 0.192 109 K C 0.509 177.097 176.600 -0.021 0.000 1.029 109 K CA 0.580 56.850 56.287 -0.027 0.000 1.031 109 K CB 0.183 32.670 32.500 -0.021 0.000 0.821 109 K HN 0.514 nan 8.250 nan 0.000 0.502 110 G N 1.928 110.717 108.800 -0.019 0.000 2.539 110 G HA2 -0.281 3.679 3.960 0.000 0.000 0.256 110 G HA3 -0.281 3.679 3.960 0.000 0.000 0.256 110 G C -2.273 172.621 174.900 -0.010 0.000 1.233 110 G CA -0.436 44.656 45.100 -0.013 0.000 0.936 110 G HN 0.088 nan 8.290 nan 0.000 0.571 111 P HA 0.184 nan 4.420 nan 0.000 0.286 111 P C -0.112 177.184 177.300 -0.006 0.000 1.278 111 P CA 0.249 63.346 63.100 -0.005 0.000 0.785 111 P CB 0.040 31.738 31.700 -0.004 0.000 1.269 112 R N -0.066 120.431 120.500 -0.004 0.000 2.239 112 R HA 0.575 4.915 4.340 0.000 0.000 0.332 112 R C -0.457 175.841 176.300 -0.004 0.000 0.988 112 R CA -0.712 55.386 56.100 -0.004 0.000 0.859 112 R CB 0.491 30.789 30.300 -0.003 0.000 1.148 112 R HN 0.303 nan 8.270 nan 0.000 0.482 113 K N 0.000 120.397 120.400 -0.005 0.000 2.780 113 K HA 0.000 4.320 4.320 0.000 0.000 0.191 113 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 113 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543