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 2xg2_1_W DATA FIRST_RESID 1 DATA SEQUENCE MEAKAIARYV RISPRKVRLV VDLIRGKSLE EARNILRYTN KRGAYFVAKV DATA SEQUENCE LESAAANAVN NHDMLEDRLY VKAAYVDEGP ALKRVLPRAR GRADIIKKRT DATA SEQUENCE SHITVILGEK HGK 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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 E N 3.519 123.696 120.200 -0.038 0.000 2.413 2 E HA 0.926 5.276 4.350 0.000 0.000 0.277 2 E C -1.613 174.860 176.600 -0.212 0.000 0.958 2 E CA -1.369 54.981 56.400 -0.084 0.000 0.779 2 E CB 2.042 31.708 29.700 -0.056 0.000 1.278 2 E HN 0.822 nan 8.360 nan 0.000 0.456 3 A N 1.414 124.096 122.820 -0.230 0.000 2.342 3 A HA 0.612 4.932 4.320 0.000 0.000 0.323 3 A C -0.713 176.761 177.584 -0.183 0.000 1.125 3 A CA -0.737 51.105 52.037 -0.325 0.000 0.785 3 A CB 1.433 20.258 19.000 -0.291 0.000 1.221 3 A HN 0.565 nan 8.150 nan 0.000 0.463 4 K N 1.165 121.478 120.400 -0.146 0.000 2.221 4 K HA 0.777 5.097 4.320 0.000 0.000 0.243 4 K C 0.371 176.930 176.600 -0.069 0.000 0.968 4 K CA 0.090 56.321 56.287 -0.093 0.000 0.846 4 K CB 1.839 34.306 32.500 -0.055 0.000 1.141 4 K HN 0.756 nan 8.250 nan 0.000 0.434 5 A N 2.603 125.382 122.820 -0.069 0.000 2.336 5 A HA 0.529 4.849 4.320 0.000 0.000 0.212 5 A C -0.529 177.035 177.584 -0.033 0.000 2.317 5 A CA -0.066 51.941 52.037 -0.050 0.000 1.564 5 A CB -0.312 18.652 19.000 -0.061 0.000 1.096 5 A HN 0.758 nan 8.150 nan 0.000 0.441 6 I N -1.224 119.329 120.570 -0.030 0.000 7.505 6 I HA -0.100 4.070 4.170 0.000 0.000 0.126 6 I C -0.248 175.867 176.117 -0.003 0.000 1.841 6 I CA 0.287 61.583 61.300 -0.006 0.000 2.037 6 I CB -1.453 36.541 38.000 -0.010 0.000 3.664 6 I HN 0.708 nan 8.210 nan 0.000 0.169 7 A N 7.359 130.194 122.820 0.024 0.000 2.316 7 A HA 0.743 5.063 4.320 0.000 0.000 0.324 7 A C 0.279 177.908 177.584 0.076 0.000 1.375 7 A CA -0.587 51.471 52.037 0.034 0.000 0.882 7 A CB 0.566 19.595 19.000 0.047 0.000 1.152 7 A HN 0.612 nan 8.150 nan 0.000 0.512 8 R N 0.895 121.425 120.500 0.051 0.000 2.528 8 R HA 0.420 4.760 4.340 0.000 0.000 0.271 8 R C -0.712 175.816 176.300 0.380 0.000 1.056 8 R CA -0.578 55.620 56.100 0.163 0.000 1.117 8 R CB 0.336 30.547 30.300 -0.149 0.000 1.085 8 R HN 0.638 nan 8.270 nan 0.000 0.530 9 Y N -0.590 119.936 120.300 0.376 0.000 3.929 9 Y HA -0.262 4.288 4.550 0.000 0.000 0.225 9 Y C 1.239 177.145 175.900 0.011 0.000 1.200 9 Y CA 0.222 58.408 58.100 0.143 0.000 1.791 9 Y CB -2.331 36.184 38.460 0.093 0.000 1.561 9 Y HN 0.497 nan 8.280 nan 0.000 0.657 10 V N -0.250 119.716 119.914 0.087 0.000 2.252 10 V HA -0.284 3.836 4.120 0.000 0.000 0.249 10 V C 1.886 177.839 176.094 -0.235 0.000 1.056 10 V CA 2.425 64.645 62.300 -0.135 0.000 1.022 10 V CB -0.281 31.370 31.823 -0.286 0.000 0.641 10 V HN 0.581 nan 8.190 nan 0.000 0.445 11 R N -0.405 119.977 120.500 -0.197 0.000 2.806 11 R HA -0.055 4.285 4.340 0.000 0.000 0.275 11 R C -1.003 175.195 176.300 -0.170 0.000 1.047 11 R CA 0.619 56.625 56.100 -0.156 0.000 0.659 11 R CB -1.440 28.806 30.300 -0.091 0.000 1.421 11 R HN 0.590 nan 8.270 nan 0.000 0.369 12 I N -0.475 120.006 120.570 -0.149 0.000 2.785 12 I HA 0.237 4.407 4.170 0.000 0.000 0.293 12 I C -0.473 175.613 176.117 -0.052 0.000 1.446 12 I CA -0.410 60.850 61.300 -0.068 0.000 1.028 12 I CB 2.123 40.092 38.000 -0.052 0.000 1.349 12 I HN 0.222 nan 8.210 nan 0.000 0.438 13 S N 8.646 124.335 115.700 -0.019 0.000 2.515 13 S HA 0.247 4.717 4.470 0.000 0.000 0.285 13 S C -1.343 173.249 174.600 -0.013 0.000 1.265 13 S CA -0.696 57.490 58.200 -0.024 0.000 1.079 13 S CB 0.705 63.899 63.200 -0.011 0.000 0.877 13 S HN 0.600 nan 8.310 nan 0.000 0.493 14 P HA -0.238 nan 4.420 nan 0.000 0.215 14 P C 1.502 178.808 177.300 0.009 0.000 1.157 14 P CA 1.172 64.266 63.100 -0.011 0.000 0.874 14 P CB -0.023 31.660 31.700 -0.029 0.000 0.790 15 R N 0.581 121.082 120.500 0.002 0.000 2.140 15 R HA -0.208 4.132 4.340 0.000 0.000 0.250 15 R C 2.328 178.641 176.300 0.022 0.000 1.150 15 R CA 2.231 58.337 56.100 0.010 0.000 0.966 15 R CB -0.273 30.029 30.300 0.003 0.000 0.869 15 R HN 0.190 nan 8.270 nan 0.000 0.445 16 K N -0.677 119.739 120.400 0.026 0.000 2.031 16 K HA -0.067 4.253 4.320 0.000 0.000 0.205 16 K C 2.057 178.691 176.600 0.056 0.000 1.049 16 K CA 1.532 57.843 56.287 0.040 0.000 0.939 16 K CB -0.017 32.510 32.500 0.045 0.000 0.717 16 K HN 0.020 nan 8.250 nan 0.000 0.438 17 V N 1.561 121.513 119.914 0.065 0.000 2.261 17 V HA -0.261 3.859 4.120 0.000 0.000 0.246 17 V C 2.141 178.275 176.094 0.067 0.000 1.047 17 V CA 1.646 63.997 62.300 0.085 0.000 1.015 17 V CB -0.646 31.231 31.823 0.089 0.000 0.642 17 V HN 0.274 nan 8.190 nan 0.000 0.446 18 R N -0.180 120.353 120.500 0.055 0.000 2.189 18 R HA -0.260 4.080 4.340 0.000 0.000 0.252 18 R C 2.285 178.612 176.300 0.046 0.000 1.134 18 R CA 2.161 58.292 56.100 0.052 0.000 0.954 18 R CB -0.788 29.538 30.300 0.043 0.000 0.890 18 R HN 0.419 nan 8.270 nan 0.000 0.443 19 L N 0.432 121.681 121.223 0.043 0.000 2.051 19 L HA -0.228 4.112 4.340 0.000 0.000 0.214 19 L C 2.621 179.515 176.870 0.039 0.000 1.076 19 L CA 1.894 56.757 54.840 0.038 0.000 0.758 19 L CB -0.833 41.248 42.059 0.036 0.000 0.890 19 L HN 0.299 nan 8.230 nan 0.000 0.433 20 V N -3.928 116.015 119.914 0.047 0.000 2.591 20 V HA -0.092 4.028 4.120 0.000 0.000 0.249 20 V C 2.273 178.389 176.094 0.036 0.000 1.053 20 V CA 1.006 63.332 62.300 0.044 0.000 1.068 20 V CB -0.043 31.812 31.823 0.054 0.000 0.689 20 V HN 0.133 nan 8.190 nan 0.000 0.462 21 V N 1.685 121.622 119.914 0.039 0.000 2.295 21 V HA -0.231 3.889 4.120 0.000 0.000 0.246 21 V C 2.564 178.669 176.094 0.017 0.000 1.049 21 V CA 2.709 65.023 62.300 0.024 0.000 1.024 21 V CB -0.864 30.977 31.823 0.030 0.000 0.648 21 V HN 0.584 nan 8.190 nan 0.000 0.447 22 D N -0.224 120.192 120.400 0.026 0.000 2.228 22 D HA -0.173 4.467 4.640 0.000 0.000 0.203 22 D C 1.775 178.086 176.300 0.018 0.000 0.988 22 D CA 0.921 54.935 54.000 0.023 0.000 0.864 22 D CB -0.310 40.507 40.800 0.027 0.000 0.928 22 D HN 0.285 nan 8.370 nan 0.000 0.469 23 L N 0.450 121.685 121.223 0.020 0.000 2.456 23 L HA -0.011 4.329 4.340 0.000 0.000 0.224 23 L C 1.808 178.687 176.870 0.016 0.000 1.148 23 L CA 1.005 55.858 54.840 0.021 0.000 0.825 23 L CB -0.236 41.839 42.059 0.026 0.000 0.937 23 L HN 0.204 nan 8.230 nan 0.000 0.450 24 I N -4.998 115.576 120.570 0.006 0.000 4.338 24 I HA 0.228 4.398 4.170 0.000 0.000 0.329 24 I C 0.925 177.030 176.117 -0.021 0.000 1.378 24 I CA -0.580 60.718 61.300 -0.003 0.000 1.170 24 I CB -0.050 37.944 38.000 -0.009 0.000 1.206 24 I HN -0.128 nan 8.210 nan 0.000 0.432 25 R N 2.919 123.407 120.500 -0.021 0.000 2.480 25 R HA 0.274 4.614 4.340 0.000 0.000 0.303 25 R C 0.769 177.051 176.300 -0.030 0.000 0.985 25 R CA 1.286 57.363 56.100 -0.038 0.000 1.051 25 R CB -0.001 30.289 30.300 -0.017 0.000 0.935 25 R HN 0.598 nan 8.270 nan 0.000 0.410 26 G N 3.709 112.468 108.800 -0.068 0.000 2.385 26 G HA2 -0.286 3.674 3.960 0.000 0.000 0.294 26 G HA3 -0.286 3.674 3.960 0.000 0.000 0.294 26 G C -0.666 174.264 174.900 0.050 0.000 1.070 26 G CA 0.322 45.407 45.100 -0.024 0.000 1.172 26 G HN 0.606 nan 8.290 nan 0.000 0.516 27 K N -0.548 119.884 120.400 0.054 0.000 2.533 27 K HA 0.622 4.942 4.320 0.000 0.000 0.272 27 K C 0.438 177.115 176.600 0.128 0.000 0.985 27 K CA -0.383 55.956 56.287 0.086 0.000 0.876 27 K CB 1.615 34.142 32.500 0.044 0.000 1.452 27 K HN 0.527 nan 8.250 nan 0.000 0.439 28 S N 0.808 116.577 115.700 0.115 0.000 2.572 28 S HA 0.021 4.491 4.470 0.000 0.000 0.279 28 S C 1.044 175.694 174.600 0.084 0.000 1.341 28 S CA -0.558 57.713 58.200 0.118 0.000 1.043 28 S CB 0.680 63.920 63.200 0.066 0.000 0.887 28 S HN 0.650 nan 8.310 nan 0.000 0.516 29 L N 1.147 122.423 121.223 0.088 0.000 2.349 29 L HA -0.033 4.307 4.340 0.000 0.000 0.220 29 L C 2.153 179.045 176.870 0.037 0.000 1.130 29 L CA 1.848 56.719 54.840 0.051 0.000 0.791 29 L CB -1.011 41.078 42.059 0.050 0.000 0.918 29 L HN 0.997 nan 8.230 nan 0.000 0.444 30 E N -0.658 119.567 120.200 0.041 0.000 2.051 30 E HA -0.234 4.116 4.350 0.000 0.000 0.189 30 E C 2.030 178.649 176.600 0.032 0.000 0.979 30 E CA 1.054 57.473 56.400 0.032 0.000 0.803 30 E CB -0.059 29.657 29.700 0.027 0.000 0.761 30 E HN 0.692 nan 8.360 nan 0.000 0.451 31 E N -0.086 120.135 120.200 0.035 0.000 2.072 31 E HA -0.159 4.191 4.350 0.000 0.000 0.190 31 E C 1.917 178.538 176.600 0.036 0.000 0.982 31 E CA 0.763 57.183 56.400 0.034 0.000 0.803 31 E CB -0.070 29.650 29.700 0.033 0.000 0.755 31 E HN 0.314 nan 8.360 nan 0.000 0.453 32 A N 1.777 124.616 122.820 0.031 0.000 1.842 32 A HA -0.278 4.042 4.320 0.000 0.000 0.217 32 A C 2.060 179.658 177.584 0.023 0.000 1.206 32 A CA 1.924 53.974 52.037 0.022 0.000 0.630 32 A CB -0.756 18.250 19.000 0.010 0.000 0.839 32 A HN 0.198 nan 8.150 nan 0.000 0.447 33 R N -0.481 120.031 120.500 0.019 0.000 2.190 33 R HA -0.267 4.073 4.340 0.000 0.000 0.255 33 R C 2.023 178.346 176.300 0.038 0.000 1.143 33 R CA 2.200 58.310 56.100 0.017 0.000 0.965 33 R CB -0.773 29.538 30.300 0.018 0.000 0.889 33 R HN 0.775 nan 8.270 nan 0.000 0.448 34 N N -0.202 118.535 118.700 0.062 0.000 2.173 34 N HA -0.044 4.696 4.740 0.000 0.000 0.184 34 N C 1.899 177.492 175.510 0.138 0.000 1.025 34 N CA 0.639 53.759 53.050 0.116 0.000 0.852 34 N CB 0.006 38.553 38.487 0.100 0.000 0.998 34 N HN 0.049 nan 8.380 nan 0.000 0.427 35 I N 1.832 122.454 120.570 0.087 0.000 2.113 35 I HA -0.297 3.873 4.170 0.000 0.000 0.242 35 I C 2.224 178.391 176.117 0.083 0.000 1.064 35 I CA 1.493 62.842 61.300 0.081 0.000 1.320 35 I CB -1.269 36.761 38.000 0.049 0.000 1.028 35 I HN 0.230 nan 8.210 nan 0.000 0.406 36 L N 0.068 121.319 121.223 0.047 0.000 2.012 36 L HA -0.223 4.117 4.340 0.000 0.000 0.210 36 L C 2.785 179.649 176.870 -0.010 0.000 1.073 36 L CA 1.414 56.264 54.840 0.017 0.000 0.748 36 L CB -0.659 41.396 42.059 -0.007 0.000 0.891 36 L HN 0.211 nan 8.230 nan 0.000 0.431 37 R N -0.977 119.513 120.500 -0.017 0.000 2.226 37 R HA -0.200 4.140 4.340 0.000 0.000 0.246 37 R C 0.659 176.694 176.300 -0.442 0.000 1.161 37 R CA 1.469 57.461 56.100 -0.179 0.000 0.997 37 R CB -0.137 30.095 30.300 -0.113 0.000 0.870 37 R HN 0.381 nan 8.270 nan 0.000 0.465 38 Y N -1.317 118.985 120.300 0.003 0.000 2.715 38 Y HA 0.201 4.751 4.550 0.000 0.000 0.255 38 Y C -0.250 175.653 175.900 0.006 0.000 1.139 38 Y CA -0.359 57.743 58.100 0.004 0.000 1.151 38 Y CB 1.220 39.682 38.460 0.003 0.000 1.201 38 Y HN -0.232 nan 8.280 nan 0.000 0.556 39 T N 1.083 115.680 114.554 0.071 0.000 2.727 39 T HA 0.028 4.378 4.350 0.000 0.000 0.298 39 T C 0.325 175.044 174.700 0.031 0.000 0.942 39 T CA -0.448 61.686 62.100 0.057 0.000 0.997 39 T CB 0.085 68.978 68.868 0.042 0.000 0.917 39 T HN 0.133 nan 8.240 nan 0.000 0.487 40 N N 4.783 123.506 118.700 0.038 0.000 3.027 40 N HA 0.021 4.761 4.740 0.000 0.000 0.309 40 N C -0.680 174.841 175.510 0.019 0.000 1.222 40 N CA 0.213 53.278 53.050 0.024 0.000 1.187 40 N CB -0.223 38.282 38.487 0.031 0.000 1.458 40 N HN 0.372 nan 8.380 nan 0.000 0.535 41 K N 0.934 121.343 120.400 0.015 0.000 2.561 41 K HA 0.105 4.425 4.320 0.000 0.000 0.254 41 K C 0.462 177.074 176.600 0.019 0.000 0.942 41 K CA -0.591 55.710 56.287 0.023 0.000 0.818 41 K CB 1.548 34.071 32.500 0.038 0.000 1.306 41 K HN 0.164 nan 8.250 nan 0.000 0.435 42 R N 1.483 121.995 120.500 0.020 0.000 2.139 42 R HA -0.145 4.195 4.340 0.000 0.000 0.243 42 R C 1.466 177.793 176.300 0.046 0.000 1.145 42 R CA 2.362 58.462 56.100 0.001 0.000 0.976 42 R CB -0.289 30.034 30.300 0.040 0.000 0.866 42 R HN 0.855 nan 8.270 nan 0.000 0.449 43 G N 0.126 109.002 108.800 0.126 0.000 2.442 43 G HA2 -0.304 3.656 3.960 0.000 0.000 0.219 43 G HA3 -0.304 3.656 3.960 0.000 0.000 0.219 43 G C 1.543 176.537 174.900 0.156 0.000 1.141 43 G CA 0.964 46.194 45.100 0.215 0.000 0.763 43 G HN 0.495 nan 8.290 nan 0.000 0.554 44 A N 0.530 123.392 122.820 0.069 0.000 1.869 44 A HA -0.216 4.104 4.320 0.000 0.000 0.218 44 A C 2.140 179.723 177.584 -0.002 0.000 1.203 44 A CA 2.066 54.123 52.037 0.032 0.000 0.638 44 A CB -1.092 17.913 19.000 0.008 0.000 0.831 44 A HN 0.588 nan 8.150 nan 0.000 0.450 45 Y N -0.173 120.008 120.300 -0.199 0.000 2.029 45 Y HA -0.372 4.178 4.550 0.000 0.000 0.269 45 Y C 2.005 177.760 175.900 -0.241 0.000 1.201 45 Y CA 2.589 60.504 58.100 -0.307 0.000 1.115 45 Y CB -0.745 37.380 38.460 -0.558 0.000 0.945 45 Y HN 0.295 nan 8.280 nan 0.000 0.497 46 F N -1.041 118.962 119.950 0.089 0.000 2.051 46 F HA -0.187 4.340 4.527 0.000 0.000 0.296 46 F C 2.644 178.398 175.800 -0.075 0.000 1.122 46 F CA 1.558 59.550 58.000 -0.014 0.000 1.201 46 F CB -1.603 37.465 39.000 0.114 0.000 0.978 46 F HN -0.039 nan 8.300 nan 0.000 0.472 47 V N -0.015 120.007 119.914 0.180 0.000 2.660 47 V HA -0.312 3.808 4.120 0.000 0.000 0.257 47 V C 2.240 178.332 176.094 -0.003 0.000 1.088 47 V CA 1.724 64.070 62.300 0.077 0.000 1.106 47 V CB -0.855 31.010 31.823 0.071 0.000 0.686 47 V HN 0.364 nan 8.190 nan 0.000 0.481 48 A N -0.618 122.169 122.820 -0.054 0.000 1.835 48 A HA -0.174 4.146 4.320 0.000 0.000 0.213 48 A C 2.268 179.784 177.584 -0.113 0.000 1.210 48 A CA 1.710 53.693 52.037 -0.090 0.000 0.605 48 A CB -0.707 18.217 19.000 -0.128 0.000 0.860 48 A HN 0.493 nan 8.150 nan 0.000 0.447 49 K N -0.307 119.975 120.400 -0.196 0.000 2.107 49 K HA -0.210 4.110 4.320 0.000 0.000 0.211 49 K C 1.885 178.434 176.600 -0.086 0.000 1.049 49 K CA 2.093 58.269 56.287 -0.184 0.000 0.927 49 K CB -0.420 31.904 32.500 -0.293 0.000 0.714 49 K HN 0.323 nan 8.250 nan 0.000 0.452 50 V N 1.278 121.164 119.914 -0.047 0.000 2.358 50 V HA -0.167 3.953 4.120 0.000 0.000 0.246 50 V C 2.001 178.069 176.094 -0.043 0.000 1.047 50 V CA 1.675 63.958 62.300 -0.028 0.000 1.035 50 V CB -0.339 31.481 31.823 -0.005 0.000 0.658 50 V HN 0.487 nan 8.190 nan 0.000 0.452 51 L N 0.440 121.635 121.223 -0.048 0.000 2.131 51 L HA -0.120 4.220 4.340 0.000 0.000 0.210 51 L C 2.343 179.186 176.870 -0.045 0.000 1.092 51 L CA 2.714 57.524 54.840 -0.050 0.000 0.759 51 L CB -1.099 40.933 42.059 -0.046 0.000 0.903 51 L HN 0.513 nan 8.230 nan 0.000 0.435 52 E N -0.580 119.590 120.200 -0.049 0.000 2.285 52 E HA -0.142 4.208 4.350 0.000 0.000 0.194 52 E C 2.316 178.896 176.600 -0.033 0.000 0.997 52 E CA 1.049 57.423 56.400 -0.043 0.000 0.845 52 E CB 0.072 29.739 29.700 -0.056 0.000 0.782 52 E HN 0.484 nan 8.360 nan 0.000 0.491 53 S N -1.042 114.638 115.700 -0.035 0.000 2.439 53 S HA 0.130 4.600 4.470 0.000 0.000 0.224 53 S C 1.984 176.571 174.600 -0.022 0.000 1.029 53 S CA 0.735 58.921 58.200 -0.023 0.000 0.946 53 S CB -0.157 63.031 63.200 -0.022 0.000 0.797 53 S HN 0.331 nan 8.310 nan 0.000 0.504 54 A N 1.216 124.015 122.820 -0.035 0.000 2.019 54 A HA 0.252 4.572 4.320 0.000 0.000 0.219 54 A C 2.323 179.882 177.584 -0.040 0.000 1.164 54 A CA 1.679 53.688 52.037 -0.047 0.000 0.644 54 A CB -1.065 17.896 19.000 -0.066 0.000 0.805 54 A HN 0.720 nan 8.150 nan 0.000 0.449 55 A N -0.081 122.723 122.820 -0.026 0.000 1.854 55 A HA 0.273 4.593 4.320 0.000 0.000 0.214 55 A C 2.537 180.122 177.584 0.001 0.000 1.192 55 A CA 1.780 53.809 52.037 -0.012 0.000 0.611 55 A CB -1.212 17.784 19.000 -0.007 0.000 0.832 55 A HN 1.035 nan 8.150 nan 0.000 0.442 56 A N 0.731 123.554 122.820 0.004 0.000 1.884 56 A HA -0.313 4.007 4.320 0.000 0.000 0.219 56 A C 1.884 179.491 177.584 0.038 0.000 1.197 56 A CA 2.069 54.116 52.037 0.017 0.000 0.637 56 A CB -1.277 17.730 19.000 0.011 0.000 0.827 56 A HN 0.743 nan 8.150 nan 0.000 0.450 57 N N 0.048 118.773 118.700 0.040 0.000 2.091 57 N HA -0.194 4.546 4.740 0.000 0.000 0.193 57 N C 1.990 177.591 175.510 0.151 0.000 1.021 57 N CA 1.129 54.238 53.050 0.099 0.000 0.862 57 N CB -0.332 38.194 38.487 0.066 0.000 1.018 57 N HN 0.570 nan 8.380 nan 0.000 0.429 58 A N 1.365 124.199 122.820 0.024 0.000 1.827 58 A HA -0.146 4.174 4.320 0.000 0.000 0.215 58 A C 2.451 180.090 177.584 0.091 0.000 1.212 58 A CA 1.547 53.585 52.037 0.002 0.000 0.624 58 A CB -1.210 17.776 19.000 -0.024 0.000 0.853 58 A HN 0.078 nan 8.150 nan 0.000 0.450 59 V N 1.346 121.293 119.914 0.056 0.000 2.223 59 V HA -0.341 3.779 4.120 0.000 0.000 0.246 59 V C 2.492 178.623 176.094 0.062 0.000 1.045 59 V CA 2.401 64.732 62.300 0.051 0.000 1.004 59 V CB -1.028 30.815 31.823 0.033 0.000 0.641 59 V HN 0.787 nan 8.190 nan 0.000 0.457 60 N N -0.221 118.511 118.700 0.053 0.000 2.503 60 N HA -0.169 4.571 4.740 0.000 0.000 0.189 60 N C 1.314 176.850 175.510 0.043 0.000 1.048 60 N CA 1.926 55.001 53.050 0.042 0.000 0.905 60 N CB -0.200 38.305 38.487 0.031 0.000 0.951 60 N HN 0.710 nan 8.380 nan 0.000 0.446 61 N N -2.351 116.408 118.700 0.098 0.000 2.104 61 N HA 0.069 4.809 4.740 0.000 0.000 0.227 61 N C -0.431 174.995 175.510 -0.141 0.000 1.321 61 N CA -0.091 52.961 53.050 0.003 0.000 0.877 61 N CB 0.575 39.065 38.487 0.005 0.000 1.117 61 N HN 0.170 nan 8.380 nan 0.000 0.486 62 H N 0.725 119.794 119.070 -0.001 0.000 2.750 62 H HA 0.081 4.637 4.556 0.000 0.000 0.239 62 H C -1.063 174.265 175.328 0.001 0.000 1.210 62 H CA -0.878 55.171 56.048 0.000 0.000 0.936 62 H CB -0.275 29.488 29.762 0.002 0.000 2.074 62 H HN 0.168 nan 8.280 nan 0.000 0.622 63 D N 1.141 121.602 120.400 0.102 0.000 4.267 63 D HA -0.267 4.373 4.640 0.000 0.000 0.190 63 D C 0.204 176.537 176.300 0.056 0.000 1.151 63 D CA 0.709 54.744 54.000 0.059 0.000 0.948 63 D CB -0.242 40.577 40.800 0.032 0.000 0.951 63 D HN 0.540 nan 8.370 nan 0.000 0.510 64 M N 1.401 121.030 119.600 0.049 0.000 2.260 64 M HA 0.108 4.588 4.480 0.000 0.000 0.326 64 M C -0.015 176.299 176.300 0.022 0.000 0.930 64 M CA -0.404 54.916 55.300 0.033 0.000 1.051 64 M CB 0.412 33.031 32.600 0.032 0.000 1.748 64 M HN 0.479 nan 8.290 nan 0.000 0.606 65 L N -0.023 121.214 121.223 0.024 0.000 2.931 65 L HA -0.218 4.122 4.340 0.000 0.000 0.514 65 L C 0.260 177.145 176.870 0.026 0.000 1.002 65 L CA -0.017 54.836 54.840 0.021 0.000 1.270 65 L CB -0.954 41.114 42.059 0.014 0.000 1.204 65 L HN 0.325 nan 8.230 nan 0.000 0.600 66 E N 3.042 123.258 120.200 0.028 0.000 3.362 66 E HA -0.264 4.086 4.350 0.000 0.000 0.456 66 E C 1.040 177.665 176.600 0.042 0.000 0.807 66 E CA 1.532 57.952 56.400 0.033 0.000 2.858 66 E CB -0.215 29.501 29.700 0.027 0.000 0.849 66 E HN 0.999 nan 8.360 nan 0.000 0.494 67 D N 0.063 120.488 120.400 0.041 0.000 4.723 67 D HA -0.326 4.314 4.640 0.000 0.000 0.328 67 D C 1.347 177.690 176.300 0.071 0.000 1.704 67 D CA 2.574 56.603 54.000 0.049 0.000 1.182 67 D CB -1.059 39.771 40.800 0.050 0.000 0.596 67 D HN 0.537 nan 8.370 nan 0.000 1.041 68 R N 1.029 121.579 120.500 0.083 0.000 2.568 68 R HA 0.447 4.787 4.340 0.000 0.000 0.288 68 R C 0.408 176.746 176.300 0.064 0.000 1.077 68 R CA -0.204 55.956 56.100 0.100 0.000 1.102 68 R CB -0.030 30.302 30.300 0.053 0.000 1.278 68 R HN 0.225 nan 8.270 nan 0.000 0.560 69 L N 2.078 123.356 121.223 0.092 0.000 2.322 69 L HA 0.522 4.862 4.340 0.000 0.000 0.279 69 L C -0.510 176.511 176.870 0.251 0.000 1.036 69 L CA -1.229 53.703 54.840 0.153 0.000 0.807 69 L CB 1.209 43.325 42.059 0.094 0.000 1.226 69 L HN 0.265 nan 8.230 nan 0.000 0.433 70 Y N -0.126 120.175 120.300 0.002 0.000 2.638 70 Y HA 0.548 5.098 4.550 0.000 0.000 0.335 70 Y C -1.095 174.795 175.900 -0.016 0.000 1.155 70 Y CA -1.555 56.544 58.100 -0.002 0.000 1.046 70 Y CB 1.422 39.887 38.460 0.009 0.000 1.303 70 Y HN 0.034 nan 8.280 nan 0.000 0.460 71 V N 3.875 123.646 119.914 -0.239 0.000 2.352 71 V HA 0.059 4.179 4.120 0.000 0.000 0.253 71 V C 1.164 176.909 176.094 -0.582 0.000 1.083 71 V CA -0.001 62.100 62.300 -0.331 0.000 0.993 71 V CB 0.360 32.081 31.823 -0.171 0.000 1.111 71 V HN 0.903 nan 8.190 nan 0.000 0.490 72 K N 3.446 123.404 120.400 -0.736 0.000 2.032 72 K HA 0.026 4.346 4.320 0.000 0.000 0.209 72 K C 0.685 177.099 176.600 -0.309 0.000 1.048 72 K CA 1.504 57.396 56.287 -0.658 0.000 0.927 72 K CB 0.149 32.405 32.500 -0.406 0.000 0.712 72 K HN 0.775 nan 8.250 nan 0.000 0.441 73 A N -0.857 121.817 122.820 -0.243 0.000 2.605 73 A HA 0.691 5.011 4.320 0.000 0.000 0.294 73 A C -1.821 175.612 177.584 -0.252 0.000 1.062 73 A CA -0.338 51.602 52.037 -0.161 0.000 0.682 73 A CB 1.746 20.705 19.000 -0.068 0.000 1.278 73 A HN 0.218 nan 8.150 nan 0.000 0.410 74 A N 0.462 123.124 122.820 -0.264 0.000 2.577 74 A HA 0.891 5.211 4.320 0.000 0.000 0.297 74 A C -1.073 176.328 177.584 -0.305 0.000 1.060 74 A CA -0.032 51.743 52.037 -0.437 0.000 0.697 74 A CB 0.593 19.444 19.000 -0.249 0.000 1.281 74 A HN 2.277 nan 8.150 nan 0.000 0.402 75 Y N -1.744 118.553 120.300 -0.004 0.000 2.788 75 Y HA 0.798 5.348 4.550 0.000 0.000 0.335 75 Y C -1.116 174.795 175.900 0.018 0.000 1.287 75 Y CA -1.389 56.714 58.100 0.006 0.000 1.068 75 Y CB 1.478 39.940 38.460 0.004 0.000 1.340 75 Y HN 1.220 nan 8.280 nan 0.000 0.449 76 V N 1.891 122.009 119.914 0.339 0.000 2.524 76 V HA 0.473 4.593 4.120 0.000 0.000 0.297 76 V C -1.668 174.511 176.094 0.142 0.000 1.035 76 V CA -0.320 62.116 62.300 0.226 0.000 0.867 76 V CB 1.374 33.269 31.823 0.120 0.000 1.004 76 V HN 0.831 nan 8.190 nan 0.000 0.426 77 D N 4.121 124.606 120.400 0.142 0.000 2.229 77 D HA 0.329 4.969 4.640 0.000 0.000 0.249 77 D C -0.279 175.999 176.300 -0.037 0.000 1.027 77 D CA -0.073 53.956 54.000 0.047 0.000 0.923 77 D CB 2.239 43.087 40.800 0.080 0.000 1.174 77 D HN 0.830 nan 8.370 nan 0.000 0.443 78 E N -0.023 120.120 120.200 -0.095 0.000 2.331 78 E HA 0.494 4.844 4.350 0.000 0.000 0.272 78 E C -0.213 176.189 176.600 -0.330 0.000 1.036 78 E CA -0.606 55.685 56.400 -0.181 0.000 0.864 78 E CB 0.831 30.462 29.700 -0.116 0.000 1.035 78 E HN 0.441 nan 8.360 nan 0.000 0.408 79 G N 3.468 111.982 108.800 -0.476 0.000 2.509 79 G HA2 0.421 4.381 3.960 0.000 0.000 0.328 79 G HA3 0.421 4.381 3.960 0.000 0.000 0.328 79 G C -2.423 172.283 174.900 -0.323 0.000 1.194 79 G CA -1.736 43.019 45.100 -0.575 0.000 0.967 79 G HN 0.608 nan 8.290 nan 0.000 0.488 80 P HA 0.150 nan 4.420 nan 0.000 0.258 80 P C 0.096 177.271 177.300 -0.208 0.000 1.172 80 P CA 0.292 63.264 63.100 -0.214 0.000 0.762 80 P CB 0.547 32.111 31.700 -0.226 0.000 0.764 81 A N 4.785 127.518 122.820 -0.145 0.000 2.351 81 A HA 0.376 4.696 4.320 0.000 0.000 0.257 81 A C -0.056 177.469 177.584 -0.098 0.000 1.087 81 A CA -0.472 51.495 52.037 -0.117 0.000 0.798 81 A CB -0.001 18.947 19.000 -0.087 0.000 1.033 81 A HN 0.475 nan 8.150 nan 0.000 0.488 82 L N 2.402 123.575 121.223 -0.083 0.000 2.260 82 L HA 0.270 4.610 4.340 0.000 0.000 0.289 82 L C 0.407 177.251 176.870 -0.045 0.000 1.057 82 L CA 0.435 55.238 54.840 -0.061 0.000 0.811 82 L CB 0.764 42.792 42.059 -0.051 0.000 1.184 82 L HN 0.589 nan 8.230 nan 0.000 0.429 83 K N 5.073 125.450 120.400 -0.038 0.000 2.258 83 K HA 0.535 4.855 4.320 0.000 0.000 0.284 83 K C -0.307 176.280 176.600 -0.022 0.000 1.051 83 K CA -0.798 55.471 56.287 -0.029 0.000 0.923 83 K CB 1.311 33.794 32.500 -0.028 0.000 1.046 83 K HN 0.331 nan 8.250 nan 0.000 0.474 84 R N 1.108 121.597 120.500 -0.019 0.000 2.888 84 R HA 0.477 4.817 4.340 0.000 0.000 0.266 84 R C -0.452 175.841 176.300 -0.011 0.000 1.020 84 R CA -1.131 54.961 56.100 -0.014 0.000 0.963 84 R CB 1.126 31.419 30.300 -0.012 0.000 1.197 84 R HN 0.256 nan 8.270 nan 0.000 0.481 85 V N 1.692 121.601 119.914 -0.009 0.000 2.617 85 V HA 0.414 4.534 4.120 0.000 0.000 0.298 85 V C -0.382 175.709 176.094 -0.007 0.000 1.048 85 V CA -0.782 61.513 62.300 -0.008 0.000 0.964 85 V CB 1.608 33.427 31.823 -0.006 0.000 1.004 85 V HN 0.489 nan 8.190 nan 0.000 0.466 86 L N 7.476 128.695 121.223 -0.006 0.000 2.427 86 L HA 0.591 4.931 4.340 0.000 0.000 0.264 86 L C -2.476 174.392 176.870 -0.005 0.000 0.989 86 L CA -1.648 53.189 54.840 -0.005 0.000 0.865 86 L CB 1.946 44.002 42.059 -0.006 0.000 1.209 86 L HN 0.418 nan 8.230 nan 0.000 0.430 87 P HA 0.256 nan 4.420 nan 0.000 0.271 87 P C -0.910 176.388 177.300 -0.003 0.000 1.216 87 P CA -0.234 62.864 63.100 -0.003 0.000 0.776 87 P CB 1.140 32.838 31.700 -0.003 0.000 0.881 88 R N 1.258 121.756 120.500 -0.003 0.000 2.960 88 R HA 0.694 5.034 4.340 0.000 0.000 0.249 88 R C -0.024 176.275 176.300 -0.003 0.000 1.192 88 R CA -1.228 54.870 56.100 -0.003 0.000 1.035 88 R CB 0.567 30.866 30.300 -0.003 0.000 1.234 88 R HN 0.540 nan 8.270 nan 0.000 0.493 89 A N 0.807 123.626 122.820 -0.002 0.000 2.466 89 A HA 0.201 4.521 4.320 0.000 0.000 0.238 89 A C 0.214 177.797 177.584 -0.002 0.000 1.074 89 A CA 0.130 52.166 52.037 -0.002 0.000 0.774 89 A CB 0.000 18.999 19.000 -0.002 0.000 1.015 89 A HN 0.706 nan 8.150 nan 0.000 0.498 90 R N 0.221 120.720 120.500 -0.002 0.000 3.770 90 R HA -0.233 4.107 4.340 0.000 0.000 0.305 90 R C 1.087 177.386 176.300 -0.002 0.000 1.184 90 R CA 1.024 57.123 56.100 -0.002 0.000 0.823 90 R CB -2.304 27.994 30.300 -0.002 0.000 1.285 90 R HN 2.486 nan 8.270 nan 0.000 0.499 91 G N -0.277 108.522 108.800 -0.002 0.000 2.184 91 G HA2 -0.402 3.558 3.960 0.000 0.000 0.264 91 G HA3 -0.402 3.558 3.960 0.000 0.000 0.264 91 G C 1.019 175.917 174.900 -0.003 0.000 0.975 91 G CA 0.720 45.819 45.100 -0.002 0.000 0.642 91 G HN 0.442 nan 8.290 nan 0.000 0.536 92 R N 0.757 121.255 120.500 -0.003 0.000 2.122 92 R HA 0.153 4.493 4.340 0.000 0.000 0.236 92 R C 1.720 178.018 176.300 -0.004 0.000 1.129 92 R CA 1.676 57.774 56.100 -0.003 0.000 0.925 92 R CB -0.666 29.632 30.300 -0.003 0.000 0.850 92 R HN 1.912 nan 8.270 nan 0.000 0.431 93 A N 2.004 124.822 122.820 -0.004 0.000 1.478 93 A HA -0.154 4.166 4.320 0.000 0.000 0.209 93 A C -0.805 176.776 177.584 -0.005 0.000 1.187 93 A CA 0.677 52.712 52.037 -0.004 0.000 0.583 93 A CB -0.689 18.308 19.000 -0.004 0.000 1.272 93 A HN 0.431 nan 8.150 nan 0.000 0.177 94 D N 0.452 120.848 120.400 -0.006 0.000 2.506 94 D HA 0.790 5.430 4.640 0.000 0.000 0.254 94 D C 0.638 176.933 176.300 -0.008 0.000 1.089 94 D CA 0.374 54.370 54.000 -0.007 0.000 1.050 94 D CB 1.218 42.014 40.800 -0.007 0.000 1.221 94 D HN 1.125 nan 8.370 nan 0.000 0.589 95 I N -1.243 119.321 120.570 -0.010 0.000 2.439 95 I HA 0.492 4.662 4.170 0.000 0.000 0.285 95 I C -0.613 175.496 176.117 -0.013 0.000 1.021 95 I CA -1.177 60.116 61.300 -0.012 0.000 1.091 95 I CB 1.215 39.207 38.000 -0.013 0.000 1.242 95 I HN 0.178 nan 8.210 nan 0.000 0.439 96 I N 3.144 123.706 120.570 -0.014 0.000 2.428 96 I HA 0.471 4.641 4.170 0.000 0.000 0.296 96 I C -0.380 175.725 176.117 -0.020 0.000 0.985 96 I CA -0.271 61.020 61.300 -0.015 0.000 1.260 96 I CB 1.180 39.173 38.000 -0.012 0.000 1.389 96 I HN 0.480 nan 8.210 nan 0.000 0.484 97 K N 5.729 126.115 120.400 -0.024 0.000 2.266 97 K HA 0.285 4.605 4.320 0.000 0.000 0.274 97 K C -0.718 175.861 176.600 -0.035 0.000 1.090 97 K CA -0.709 55.559 56.287 -0.032 0.000 0.925 97 K CB 0.795 33.273 32.500 -0.036 0.000 1.225 97 K HN 0.482 nan 8.250 nan 0.000 0.458 98 K N 4.218 124.596 120.400 -0.036 0.000 2.095 98 K HA 0.075 4.395 4.320 0.000 0.000 0.258 98 K C 0.408 176.974 176.600 -0.056 0.000 1.120 98 K CA -0.044 56.220 56.287 -0.038 0.000 1.026 98 K CB 0.041 32.521 32.500 -0.033 0.000 1.256 98 K HN 0.272 nan 8.250 nan 0.000 0.360 99 R N 0.902 121.368 120.500 -0.057 0.000 2.811 99 R HA 0.095 4.435 4.340 0.000 0.000 0.265 99 R C 0.477 176.718 176.300 -0.099 0.000 1.026 99 R CA 0.381 56.434 56.100 -0.077 0.000 1.142 99 R CB 0.192 30.454 30.300 -0.064 0.000 1.027 99 R HN 0.304 nan 8.270 nan 0.000 0.465 100 T N 0.229 114.701 114.554 -0.137 0.000 2.906 100 T HA 0.452 4.803 4.350 0.000 0.000 0.295 100 T C -0.874 173.705 174.700 -0.202 0.000 1.075 100 T CA -0.635 61.363 62.100 -0.169 0.000 1.005 100 T CB 1.675 70.413 68.868 -0.217 0.000 1.136 100 T HN 0.666 nan 8.240 nan 0.000 0.498 101 S N 0.873 116.465 115.700 -0.180 0.000 2.564 101 S HA 0.599 5.069 4.470 0.000 0.000 0.274 101 S C -1.496 173.084 174.600 -0.034 0.000 1.124 101 S CA -0.978 57.125 58.200 -0.162 0.000 0.869 101 S CB 1.167 64.320 63.200 -0.078 0.000 1.105 101 S HN 0.789 nan 8.310 nan 0.000 0.472 102 H N 0.666 119.753 119.070 0.028 0.000 2.595 102 H HA 0.489 5.045 4.556 0.000 0.000 0.313 102 H C -0.756 174.616 175.328 0.073 0.000 1.023 102 H CA -0.742 55.343 56.048 0.061 0.000 1.218 102 H CB 0.905 30.717 29.762 0.083 0.000 1.403 102 H HN 0.446 nan 8.280 nan 0.000 0.477 103 I N 3.414 124.084 120.570 0.167 0.000 2.331 103 I HA 0.193 4.363 4.170 0.000 0.000 0.292 103 I C 0.030 176.180 176.117 0.055 0.000 0.998 103 I CA -0.169 61.194 61.300 0.104 0.000 1.267 103 I CB 1.430 39.472 38.000 0.069 0.000 1.386 103 I HN 0.508 nan 8.210 nan 0.000 0.476 104 T N 5.834 120.384 114.554 -0.006 0.000 2.824 104 T HA 0.559 4.909 4.350 0.000 0.000 0.282 104 T C -0.422 174.089 174.700 -0.316 0.000 0.993 104 T CA -0.447 61.565 62.100 -0.148 0.000 0.967 104 T CB 2.010 70.788 68.868 -0.150 0.000 0.960 104 T HN 0.216 nan 8.240 nan 0.000 0.441 105 V N 4.689 124.469 119.914 -0.223 0.000 2.588 105 V HA 0.590 4.710 4.120 0.000 0.000 0.304 105 V C -0.601 175.372 176.094 -0.201 0.000 1.042 105 V CA -0.831 61.337 62.300 -0.222 0.000 0.877 105 V CB 1.851 33.591 31.823 -0.138 0.000 0.996 105 V HN 0.802 nan 8.190 nan 0.000 0.425 106 I N 5.297 125.733 120.570 -0.223 0.000 2.439 106 I HA 0.389 4.559 4.170 0.000 0.000 0.285 106 I C -1.026 174.978 176.117 -0.189 0.000 1.021 106 I CA -0.643 60.546 61.300 -0.184 0.000 1.091 106 I CB 1.807 39.705 38.000 -0.171 0.000 1.242 106 I HN 0.310 nan 8.210 nan 0.000 0.439 107 L N 4.995 126.130 121.223 -0.147 0.000 2.399 107 L HA 0.754 5.094 4.340 0.000 0.000 0.266 107 L C 0.633 177.465 176.870 -0.064 0.000 1.114 107 L CA -0.012 54.758 54.840 -0.117 0.000 0.804 107 L CB 1.367 43.391 42.059 -0.058 0.000 1.146 107 L HN 0.671 nan 8.230 nan 0.000 0.451 108 G N 0.535 109.375 108.800 0.066 0.000 2.733 108 G HA2 0.532 4.492 3.960 0.000 0.000 0.288 108 G HA3 0.532 4.492 3.960 0.000 0.000 0.288 108 G C -1.117 174.008 174.900 0.374 0.000 1.373 108 G CA -0.459 44.813 45.100 0.286 0.000 0.895 108 G HN 0.381 nan 8.290 nan 0.000 0.479 109 E N 0.754 121.074 120.200 0.199 0.000 2.152 109 E HA 0.207 4.557 4.350 0.000 0.000 0.285 109 E C 0.162 176.694 176.600 -0.113 0.000 1.043 109 E CA -0.400 56.022 56.400 0.036 0.000 0.839 109 E CB 2.036 31.732 29.700 -0.006 0.000 1.069 109 E HN 0.363 nan 8.360 nan 0.000 0.399 110 K N 2.574 122.843 120.400 -0.219 0.000 2.284 110 K HA -0.060 4.260 4.320 0.000 0.000 0.243 110 K C 1.768 178.270 176.600 -0.163 0.000 1.075 110 K CA 0.237 56.310 56.287 -0.356 0.000 0.868 110 K CB 0.140 32.551 32.500 -0.149 0.000 1.157 110 K HN 0.601 nan 8.250 nan 0.000 0.512 111 H N -0.666 118.269 119.070 -0.226 0.000 2.064 111 H HA -0.361 4.195 4.556 0.000 0.000 0.220 111 H C 1.481 176.757 175.328 -0.087 0.000 1.177 111 H CA 2.812 58.783 56.048 -0.129 0.000 1.450 111 H CB -1.315 28.388 29.762 -0.098 0.000 1.750 111 H HN 0.816 nan 8.280 nan 0.000 0.703 112 G N 1.115 109.313 108.800 -1.003 0.000 3.163 112 G HA2 -0.397 3.563 3.960 0.000 0.000 0.227 112 G HA3 -0.397 3.563 3.960 0.000 0.000 0.227 112 G C 0.816 175.490 174.900 -0.376 0.000 1.300 112 G CA 3.346 48.087 45.100 -0.599 0.000 0.867 112 G HN 1.062 nan 8.290 nan 0.000 0.533 113 K N 0.000 120.294 120.400 -0.177 0.000 2.780 113 K HA 0.000 4.320 4.320 0.000 0.000 0.191 113 K CA 0.000 56.264 56.287 -0.038 0.000 0.838 113 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543