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 2xqe_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 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.315 55.300 0.024 0.000 0.988 1 M CB 0.000 32.625 32.600 0.042 0.000 1.302 2 E N 3.331 123.483 120.200 -0.079 0.000 2.343 2 E HA 0.877 5.227 4.350 0.000 0.000 0.278 2 E C -1.603 174.854 176.600 -0.238 0.000 0.910 2 E CA -1.147 55.187 56.400 -0.111 0.000 0.757 2 E CB 2.010 31.669 29.700 -0.067 0.000 1.218 2 E HN 0.693 nan 8.360 nan 0.000 0.435 3 A N 3.167 125.867 122.820 -0.200 0.000 2.260 3 A HA 0.402 4.722 4.320 0.000 0.000 0.314 3 A C -0.280 177.230 177.584 -0.123 0.000 1.257 3 A CA -0.738 51.165 52.037 -0.224 0.000 0.871 3 A CB 0.854 19.763 19.000 -0.152 0.000 1.166 3 A HN 0.587 nan 8.150 nan 0.000 0.522 4 K N 2.474 122.811 120.400 -0.105 0.000 2.118 4 K HA 0.663 4.983 4.320 0.000 0.000 0.267 4 K C 0.451 177.028 176.600 -0.038 0.000 0.991 4 K CA 0.101 56.356 56.287 -0.053 0.000 0.916 4 K CB 1.355 33.833 32.500 -0.036 0.000 1.041 4 K HN 0.692 nan 8.250 nan 0.000 0.455 5 A N 3.969 126.769 122.820 -0.033 0.000 3.110 5 A HA 0.498 4.818 4.320 0.000 0.000 0.206 5 A C -0.262 177.300 177.584 -0.037 0.000 2.150 5 A CA -0.145 51.873 52.037 -0.032 0.000 1.708 5 A CB -0.206 18.775 19.000 -0.032 0.000 1.207 5 A HN 0.835 nan 8.150 nan 0.000 0.367 6 I N -1.620 118.922 120.570 -0.047 0.000 7.870 6 I HA -0.051 4.119 4.170 0.000 0.000 0.126 6 I C -0.425 175.670 176.117 -0.035 0.000 1.847 6 I CA 0.331 61.597 61.300 -0.057 0.000 2.037 6 I CB -1.432 36.524 38.000 -0.074 0.000 3.728 6 I HN 0.834 nan 8.210 nan 0.000 0.169 7 A N 7.523 130.335 122.820 -0.014 0.000 2.332 7 A HA 0.823 5.143 4.320 0.000 0.000 0.300 7 A C -0.080 177.537 177.584 0.056 0.000 1.153 7 A CA -0.670 51.376 52.037 0.016 0.000 0.764 7 A CB 1.190 20.214 19.000 0.039 0.000 1.174 7 A HN 0.642 nan 8.150 nan 0.000 0.467 8 R N 0.848 121.388 120.500 0.066 0.000 2.596 8 R HA 0.461 4.801 4.340 0.000 0.000 0.267 8 R C -0.676 175.809 176.300 0.308 0.000 1.026 8 R CA -0.683 55.546 56.100 0.216 0.000 1.087 8 R CB 0.378 30.722 30.300 0.074 0.000 1.132 8 R HN 0.689 nan 8.270 nan 0.000 0.531 9 Y N -0.720 119.670 120.300 0.150 0.000 4.079 9 Y HA -0.263 4.287 4.550 -0.000 0.000 0.223 9 Y C 1.377 177.224 175.900 -0.089 0.000 1.155 9 Y CA 0.260 58.371 58.100 0.017 0.000 1.805 9 Y CB -2.520 35.955 38.460 0.025 0.000 1.571 9 Y HN 0.458 nan 8.280 nan 0.000 0.654 10 V N -0.540 119.348 119.914 -0.044 0.000 2.250 10 V HA -0.350 3.770 4.120 0.000 0.000 0.253 10 V C 1.963 177.826 176.094 -0.384 0.000 1.065 10 V CA 2.343 64.458 62.300 -0.308 0.000 1.039 10 V CB -0.338 31.202 31.823 -0.473 0.000 0.647 10 V HN 0.619 nan 8.190 nan 0.000 0.446 11 R N -0.530 119.806 120.500 -0.273 0.000 3.025 11 R HA -0.066 4.274 4.340 0.000 0.000 0.266 11 R C -0.972 175.203 176.300 -0.208 0.000 1.060 11 R CA 0.642 56.624 56.100 -0.196 0.000 0.690 11 R CB -1.483 28.748 30.300 -0.115 0.000 1.322 11 R HN 0.625 nan 8.270 nan 0.000 0.382 12 I N -0.222 120.226 120.570 -0.205 0.000 2.785 12 I HA 0.193 4.363 4.170 0.000 0.000 0.293 12 I C -0.410 175.642 176.117 -0.110 0.000 1.446 12 I CA -0.416 60.806 61.300 -0.130 0.000 1.028 12 I CB 2.107 40.022 38.000 -0.141 0.000 1.349 12 I HN 0.220 nan 8.210 nan 0.000 0.438 13 S N 7.224 122.885 115.700 -0.064 0.000 2.525 13 S HA 0.239 4.709 4.470 0.000 0.000 0.285 13 S C -1.721 172.845 174.600 -0.056 0.000 1.283 13 S CA -0.689 57.474 58.200 -0.061 0.000 1.072 13 S CB 0.946 64.124 63.200 -0.038 0.000 0.867 13 S HN 0.495 nan 8.310 nan 0.000 0.492 14 P HA -0.167 nan 4.420 nan 0.000 0.216 14 P C 1.249 178.532 177.300 -0.028 0.000 1.157 14 P CA 1.528 64.590 63.100 -0.063 0.000 0.880 14 P CB 0.087 31.741 31.700 -0.077 0.000 0.791 15 R N -0.224 120.263 120.500 -0.022 0.000 2.091 15 R HA -0.130 4.210 4.340 0.000 0.000 0.238 15 R C 2.241 178.542 176.300 0.002 0.000 1.136 15 R CA 1.432 57.527 56.100 -0.007 0.000 0.959 15 R CB -0.573 29.723 30.300 -0.008 0.000 0.856 15 R HN 0.264 nan 8.270 nan 0.000 0.437 16 K N 0.278 120.678 120.400 0.000 0.000 2.026 16 K HA -0.092 4.228 4.320 0.000 0.000 0.208 16 K C 2.066 178.681 176.600 0.024 0.000 1.048 16 K CA 1.478 57.773 56.287 0.013 0.000 0.929 16 K CB -0.045 32.463 32.500 0.015 0.000 0.713 16 K HN -0.009 nan 8.250 nan 0.000 0.439 17 V N 1.065 120.991 119.914 0.021 0.000 2.591 17 V HA -0.100 4.020 4.120 0.000 0.000 0.249 17 V C 2.005 178.116 176.094 0.030 0.000 1.053 17 V CA 1.041 63.362 62.300 0.035 0.000 1.068 17 V CB -0.423 31.417 31.823 0.029 0.000 0.689 17 V HN 0.266 nan 8.190 nan 0.000 0.462 18 R N -0.300 120.212 120.500 0.020 0.000 2.395 18 R HA -0.083 4.257 4.340 0.000 0.000 0.203 18 R C 1.692 178.012 176.300 0.032 0.000 1.076 18 R CA 0.713 56.830 56.100 0.029 0.000 1.059 18 R CB -0.077 30.238 30.300 0.025 0.000 0.860 18 R HN 0.409 nan 8.270 nan 0.000 0.476 19 L N -0.829 120.412 121.223 0.031 0.000 2.467 19 L HA -0.011 4.329 4.340 0.000 0.000 0.213 19 L C 1.898 178.790 176.870 0.036 0.000 1.053 19 L CA 0.615 55.474 54.840 0.031 0.000 0.847 19 L CB 0.628 42.704 42.059 0.028 0.000 1.075 19 L HN 0.024 nan 8.230 nan 0.000 0.479 20 V N -4.689 115.250 119.914 0.041 0.000 3.306 20 V HA 0.030 4.150 4.120 0.000 0.000 0.264 20 V C 1.885 178.004 176.094 0.042 0.000 1.149 20 V CA 0.907 63.234 62.300 0.044 0.000 1.143 20 V CB -0.469 31.387 31.823 0.055 0.000 0.767 20 V HN 0.130 nan 8.190 nan 0.000 0.476 21 V N 0.929 120.868 119.914 0.042 0.000 2.331 21 V HA -0.049 4.071 4.120 0.000 0.000 0.242 21 V C 1.910 178.030 176.094 0.043 0.000 1.034 21 V CA 1.910 64.235 62.300 0.042 0.000 1.027 21 V CB -0.555 31.297 31.823 0.048 0.000 0.667 21 V HN 0.476 nan 8.190 nan 0.000 0.457 22 D N 0.261 120.687 120.400 0.043 0.000 2.389 22 D HA -0.051 4.589 4.640 0.000 0.000 0.250 22 D C 1.234 177.554 176.300 0.033 0.000 1.136 22 D CA 0.521 54.544 54.000 0.038 0.000 0.945 22 D CB 0.220 41.042 40.800 0.035 0.000 0.890 22 D HN 0.333 nan 8.370 nan 0.000 0.525 23 L N -0.299 120.945 121.223 0.034 0.000 2.672 23 L HA 0.230 4.570 4.340 0.000 0.000 0.236 23 L C 1.363 178.253 176.870 0.033 0.000 1.092 23 L CA 0.402 55.262 54.840 0.033 0.000 0.887 23 L CB 0.304 42.384 42.059 0.035 0.000 1.168 23 L HN 0.045 nan 8.230 nan 0.000 0.502 24 I N -3.527 117.062 120.570 0.031 0.000 4.288 24 I HA 0.256 4.426 4.170 0.000 0.000 0.331 24 I C 1.063 177.195 176.117 0.026 0.000 1.322 24 I CA -0.524 60.793 61.300 0.030 0.000 1.149 24 I CB -0.250 37.764 38.000 0.025 0.000 1.112 24 I HN -0.009 nan 8.210 nan 0.000 0.403 25 R N 2.941 123.454 120.500 0.023 0.000 2.523 25 R HA 0.083 4.423 4.340 0.000 0.000 0.281 25 R C 1.124 177.437 176.300 0.022 0.000 0.969 25 R CA 1.557 57.664 56.100 0.011 0.000 1.093 25 R CB -0.023 30.287 30.300 0.016 0.000 0.917 25 R HN 0.618 nan 8.270 nan 0.000 0.408 26 G N 2.923 111.726 108.800 0.004 0.000 2.153 26 G HA2 -0.313 3.647 3.960 0.000 0.000 0.252 26 G HA3 -0.313 3.647 3.960 0.000 0.000 0.252 26 G C -0.379 174.617 174.900 0.160 0.000 0.994 26 G CA 0.729 45.882 45.100 0.088 0.000 0.698 26 G HN 0.613 nan 8.290 nan 0.000 0.521 27 K N 0.038 120.504 120.400 0.111 0.000 2.258 27 K HA 0.673 4.993 4.320 0.000 0.000 0.236 27 K C 0.631 177.317 176.600 0.144 0.000 1.008 27 K CA -0.122 56.234 56.287 0.115 0.000 0.869 27 K CB 1.414 33.955 32.500 0.068 0.000 1.171 27 K HN 0.411 nan 8.250 nan 0.000 0.447 28 S N 0.594 116.364 115.700 0.117 0.000 2.565 28 S HA 0.050 4.520 4.470 0.000 0.000 0.274 28 S C 1.193 175.841 174.600 0.080 0.000 1.309 28 S CA -0.693 57.577 58.200 0.117 0.000 1.043 28 S CB 0.776 64.021 63.200 0.076 0.000 0.939 28 S HN 0.713 nan 8.310 nan 0.000 0.504 29 L N 2.174 123.443 121.223 0.078 0.000 2.030 29 L HA -0.226 4.114 4.340 0.000 0.000 0.222 29 L C 2.523 179.415 176.870 0.036 0.000 1.082 29 L CA 2.658 57.527 54.840 0.047 0.000 0.785 29 L CB -0.778 41.307 42.059 0.044 0.000 0.895 29 L HN 1.019 nan 8.230 nan 0.000 0.439 30 E N -0.747 119.476 120.200 0.038 0.000 2.058 30 E HA -0.275 4.075 4.350 0.000 0.000 0.194 30 E C 2.045 178.665 176.600 0.034 0.000 0.997 30 E CA 1.659 58.078 56.400 0.031 0.000 0.801 30 E CB -0.183 29.534 29.700 0.029 0.000 0.746 30 E HN 0.676 nan 8.360 nan 0.000 0.450 31 E N 0.117 120.340 120.200 0.039 0.000 2.013 31 E HA -0.287 4.063 4.350 0.000 0.000 0.202 31 E C 2.059 178.683 176.600 0.040 0.000 1.018 31 E CA 1.081 57.505 56.400 0.041 0.000 0.834 31 E CB -0.287 29.439 29.700 0.043 0.000 0.770 31 E HN 0.361 nan 8.360 nan 0.000 0.459 32 A N 1.583 124.425 122.820 0.037 0.000 1.863 32 A HA -0.332 3.988 4.320 0.000 0.000 0.218 32 A C 2.038 179.635 177.584 0.021 0.000 1.233 32 A CA 2.417 54.471 52.037 0.029 0.000 0.655 32 A CB -0.961 18.053 19.000 0.023 0.000 0.839 32 A HN 0.208 nan 8.150 nan 0.000 0.454 33 R N -0.457 120.052 120.500 0.014 0.000 2.196 33 R HA -0.253 4.087 4.340 0.000 0.000 0.259 33 R C 2.093 178.394 176.300 0.002 0.000 1.154 33 R CA 2.032 58.132 56.100 -0.000 0.000 0.976 33 R CB -0.697 29.604 30.300 0.002 0.000 0.888 33 R HN 0.776 nan 8.270 nan 0.000 0.453 34 N N -0.083 118.635 118.700 0.029 0.000 2.092 34 N HA -0.094 4.646 4.740 0.000 0.000 0.189 34 N C 1.776 177.332 175.510 0.075 0.000 1.040 34 N CA 0.772 53.859 53.050 0.062 0.000 0.845 34 N CB -0.024 38.511 38.487 0.082 0.000 1.017 34 N HN 0.010 nan 8.380 nan 0.000 0.426 35 I N 2.393 123.001 120.570 0.064 0.000 2.064 35 I HA -0.327 3.843 4.170 0.000 0.000 0.234 35 I C 2.421 178.569 176.117 0.053 0.000 1.019 35 I CA 1.536 62.875 61.300 0.066 0.000 1.301 35 I CB -1.466 36.563 38.000 0.048 0.000 1.017 35 I HN 0.207 nan 8.210 nan 0.000 0.392 36 L N -0.209 121.029 121.223 0.024 0.000 2.034 36 L HA -0.316 4.024 4.340 0.000 0.000 0.217 36 L C 2.697 179.552 176.870 -0.026 0.000 1.077 36 L CA 1.888 56.732 54.840 0.006 0.000 0.769 36 L CB -1.057 40.996 42.059 -0.010 0.000 0.890 36 L HN 0.280 nan 8.230 nan 0.000 0.435 37 R N 0.641 121.096 120.500 -0.074 0.000 2.168 37 R HA -0.235 4.105 4.340 0.000 0.000 0.242 37 R C 1.053 177.157 176.300 -0.328 0.000 1.123 37 R CA 2.009 57.967 56.100 -0.237 0.000 0.928 37 R CB -0.739 29.374 30.300 -0.312 0.000 0.873 37 R HN 0.381 nan 8.270 nan 0.000 0.434 38 Y N 0.043 120.352 120.300 0.015 0.000 2.897 38 Y HA 0.358 4.908 4.550 -0.000 0.000 0.372 38 Y C -0.491 175.419 175.900 0.016 0.000 1.034 38 Y CA -0.226 57.883 58.100 0.014 0.000 1.627 38 Y CB 0.443 38.909 38.460 0.011 0.000 1.474 38 Y HN -0.068 nan 8.280 nan 0.000 0.517 39 T N 0.622 115.238 114.554 0.103 0.000 2.807 39 T HA 0.176 4.526 4.350 0.000 0.000 0.279 39 T C -0.533 174.203 174.700 0.061 0.000 0.993 39 T CA -0.829 61.319 62.100 0.080 0.000 0.970 39 T CB 0.831 69.735 68.868 0.060 0.000 0.950 39 T HN 0.096 nan 8.240 nan 0.000 0.441 40 N N 3.873 122.608 118.700 0.058 0.000 2.462 40 N HA 0.361 5.101 4.740 0.000 0.000 0.242 40 N C -0.792 174.743 175.510 0.042 0.000 1.010 40 N CA -0.121 52.957 53.050 0.046 0.000 0.939 40 N CB 0.056 38.569 38.487 0.043 0.000 1.127 40 N HN 0.437 nan 8.380 nan 0.000 0.509 41 K N 1.741 122.167 120.400 0.042 0.000 2.736 41 K HA 0.098 4.418 4.320 0.000 0.000 0.290 41 K C 0.056 176.691 176.600 0.058 0.000 1.033 41 K CA -0.541 55.776 56.287 0.050 0.000 0.852 41 K CB 0.983 33.519 32.500 0.058 0.000 1.494 41 K HN 0.439 nan 8.250 nan 0.000 0.378 42 R N 0.267 120.813 120.500 0.077 0.000 2.280 42 R HA 0.091 4.431 4.340 0.000 0.000 0.195 42 R C 1.331 177.752 176.300 0.201 0.000 0.935 42 R CA 1.434 57.594 56.100 0.099 0.000 1.033 42 R CB -0.057 30.304 30.300 0.102 0.000 0.964 42 R HN 0.753 nan 8.270 nan 0.000 0.489 43 G N 0.454 109.362 108.800 0.181 0.000 2.404 43 G HA2 -0.222 3.738 3.960 0.000 0.000 0.214 43 G HA3 -0.222 3.738 3.960 0.000 0.000 0.214 43 G C 1.496 176.521 174.900 0.208 0.000 1.189 43 G CA 0.629 45.865 45.100 0.226 0.000 0.789 43 G HN 0.373 nan 8.290 nan 0.000 0.533 44 A N 0.538 123.434 122.820 0.126 0.000 1.906 44 A HA -0.298 4.022 4.320 0.000 0.000 0.222 44 A C 2.155 179.784 177.584 0.076 0.000 1.282 44 A CA 2.354 54.441 52.037 0.084 0.000 0.675 44 A CB -1.231 17.804 19.000 0.057 0.000 0.838 44 A HN 0.607 nan 8.150 nan 0.000 0.469 45 Y N -0.498 119.761 120.300 -0.069 0.000 1.997 45 Y HA -0.346 4.204 4.550 0.000 0.000 0.265 45 Y C 2.073 177.869 175.900 -0.174 0.000 1.193 45 Y CA 2.551 60.538 58.100 -0.188 0.000 1.106 45 Y CB -0.900 37.339 38.460 -0.368 0.000 0.940 45 Y HN 0.293 nan 8.280 nan 0.000 0.494 46 F N -0.766 119.212 119.950 0.047 0.000 2.161 46 F HA -0.231 4.296 4.527 0.000 0.000 0.300 46 F C 2.404 178.142 175.800 -0.103 0.000 1.089 46 F CA 1.651 59.613 58.000 -0.064 0.000 1.282 46 F CB -1.113 37.924 39.000 0.062 0.000 1.010 46 F HN -0.058 nan 8.300 nan 0.000 0.485 47 V N -0.337 119.646 119.914 0.116 0.000 2.515 47 V HA -0.254 3.866 4.120 0.000 0.000 0.250 47 V C 2.488 178.569 176.094 -0.022 0.000 1.058 47 V CA 1.517 63.844 62.300 0.045 0.000 1.064 47 V CB -1.419 30.434 31.823 0.050 0.000 0.675 47 V HN 0.353 nan 8.190 nan 0.000 0.461 48 A N -0.177 122.598 122.820 -0.075 0.000 1.855 48 A HA -0.202 4.118 4.320 0.000 0.000 0.215 48 A C 2.308 179.811 177.584 -0.136 0.000 1.191 48 A CA 1.826 53.800 52.037 -0.105 0.000 0.613 48 A CB -0.507 18.411 19.000 -0.136 0.000 0.829 48 A HN 0.443 nan 8.150 nan 0.000 0.442 49 K N -0.901 119.359 120.400 -0.234 0.000 2.218 49 K HA -0.099 4.221 4.320 0.000 0.000 0.205 49 K C 1.104 177.646 176.600 -0.098 0.000 1.046 49 K CA 1.363 57.520 56.287 -0.216 0.000 0.933 49 K CB -0.174 32.125 32.500 -0.335 0.000 0.728 49 K HN 0.266 nan 8.250 nan 0.000 0.454 50 V N 1.408 121.287 119.914 -0.058 0.000 3.249 50 V HA 0.074 4.194 4.120 0.000 0.000 0.338 50 V C 0.707 176.783 176.094 -0.031 0.000 1.363 50 V CA 0.053 62.336 62.300 -0.029 0.000 1.205 50 V CB 0.216 32.036 31.823 -0.005 0.000 1.164 50 V HN 0.287 nan 8.190 nan 0.000 0.458 51 L N -1.603 119.596 121.223 -0.040 0.000 2.624 51 L HA 0.328 4.668 4.340 0.000 0.000 0.222 51 L C 2.039 178.890 176.870 -0.031 0.000 1.046 51 L CA 0.651 55.472 54.840 -0.031 0.000 0.872 51 L CB 0.591 42.632 42.059 -0.029 0.000 1.190 51 L HN 0.271 nan 8.230 nan 0.000 0.487 52 E N 0.309 120.485 120.200 -0.041 0.000 2.014 52 E HA -0.098 4.252 4.350 0.000 0.000 0.190 52 E C 1.424 178.008 176.600 -0.027 0.000 0.980 52 E CA 0.918 57.297 56.400 -0.034 0.000 0.807 52 E CB -0.159 29.513 29.700 -0.048 0.000 0.770 52 E HN 0.153 nan 8.360 nan 0.000 0.451 53 S N -0.838 114.842 115.700 -0.033 0.000 3.613 53 S HA 0.236 4.706 4.470 0.000 0.000 0.220 53 S C 0.406 174.994 174.600 -0.020 0.000 1.261 53 S CA 0.515 58.702 58.200 -0.023 0.000 1.143 53 S CB -0.710 62.474 63.200 -0.026 0.000 1.315 53 S HN 0.311 nan 8.310 nan 0.000 0.450 54 A N 0.113 122.922 122.820 -0.019 0.000 2.414 54 A HA 0.650 4.970 4.320 0.000 0.000 0.165 54 A C 1.584 179.157 177.584 -0.018 0.000 1.718 54 A CA 0.514 52.538 52.037 -0.022 0.000 1.268 54 A CB -0.688 18.296 19.000 -0.027 0.000 1.547 54 A HN 0.682 nan 8.150 nan 0.000 0.462 55 A N 0.080 122.894 122.820 -0.009 0.000 1.956 55 A HA 0.545 4.865 4.320 0.000 0.000 0.212 55 A C 2.258 179.849 177.584 0.011 0.000 1.188 55 A CA 1.595 53.633 52.037 0.001 0.000 0.675 55 A CB -0.712 18.290 19.000 0.003 0.000 0.845 55 A HN 1.120 nan 8.150 nan 0.000 0.455 56 A N 1.154 123.979 122.820 0.009 0.000 1.845 56 A HA -0.223 4.097 4.320 0.000 0.000 0.215 56 A C 1.696 179.300 177.584 0.034 0.000 1.195 56 A CA 1.647 53.694 52.037 0.017 0.000 0.616 56 A CB -1.077 17.928 19.000 0.009 0.000 0.832 56 A HN 0.672 nan 8.150 nan 0.000 0.443 57 N N -0.068 118.651 118.700 0.032 0.000 2.659 57 N HA -0.040 4.700 4.740 0.000 0.000 0.194 57 N C 1.413 176.986 175.510 0.105 0.000 1.140 57 N CA 0.502 53.591 53.050 0.064 0.000 0.936 57 N CB -0.110 38.401 38.487 0.039 0.000 0.970 57 N HN 0.576 nan 8.380 nan 0.000 0.449 58 A N -0.131 122.724 122.820 0.058 0.000 1.973 58 A HA 0.110 4.430 4.320 0.000 0.000 0.210 58 A C 2.175 179.819 177.584 0.100 0.000 1.200 58 A CA 0.277 52.343 52.037 0.048 0.000 0.707 58 A CB 0.127 19.128 19.000 0.002 0.000 0.862 58 A HN 0.068 nan 8.150 nan 0.000 0.461 59 V N 0.607 120.563 119.914 0.070 0.000 2.492 59 V HA -0.063 4.057 4.120 0.000 0.000 0.241 59 V C 2.112 178.238 176.094 0.054 0.000 1.041 59 V CA 1.598 63.933 62.300 0.058 0.000 1.057 59 V CB -0.665 31.181 31.823 0.038 0.000 0.711 59 V HN 0.639 nan 8.190 nan 0.000 0.468 60 N N 0.305 119.034 118.700 0.048 0.000 2.521 60 N HA -0.057 4.683 4.740 0.000 0.000 0.188 60 N C 0.833 176.361 175.510 0.031 0.000 1.146 60 N CA 0.734 53.803 53.050 0.031 0.000 0.893 60 N CB 0.080 38.581 38.487 0.023 0.000 0.975 60 N HN 0.467 nan 8.380 nan 0.000 0.451 61 N N -1.754 116.990 118.700 0.072 0.000 2.067 61 N HA 0.123 4.863 4.740 0.000 0.000 0.227 61 N C -0.449 174.985 175.510 -0.125 0.000 1.348 61 N CA 0.062 53.127 53.050 0.026 0.000 0.879 61 N CB 0.463 39.025 38.487 0.125 0.000 1.109 61 N HN 0.183 nan 8.380 nan 0.000 0.501 62 H N -0.236 118.836 119.070 0.003 0.000 3.770 62 H HA 0.099 4.655 4.556 0.000 0.000 0.264 62 H C -1.136 174.195 175.328 0.006 0.000 1.164 62 H CA -0.565 55.485 56.048 0.005 0.000 1.158 62 H CB 0.299 30.066 29.762 0.007 0.000 1.653 62 H HN 0.055 nan 8.280 nan 0.000 0.795 63 D N 1.404 121.865 120.400 0.102 0.000 3.284 63 D HA -0.251 4.389 4.640 0.000 0.000 0.205 63 D C 0.109 176.449 176.300 0.066 0.000 1.175 63 D CA 0.691 54.728 54.000 0.061 0.000 0.970 63 D CB -0.752 40.067 40.800 0.032 0.000 0.803 63 D HN 0.521 nan 8.370 nan 0.000 0.386 64 M N 0.883 120.521 119.600 0.064 0.000 2.589 64 M HA 0.136 4.616 4.480 0.000 0.000 0.344 64 M C 0.064 176.388 176.300 0.040 0.000 1.168 64 M CA -0.972 54.359 55.300 0.052 0.000 0.956 64 M CB 0.494 33.126 32.600 0.053 0.000 1.370 64 M HN 0.335 nan 8.290 nan 0.000 0.518 65 L N 1.927 123.171 121.223 0.034 0.000 3.147 65 L HA -0.234 4.106 4.340 0.000 0.000 0.550 65 L C 0.992 177.891 176.870 0.048 0.000 1.001 65 L CA 0.978 55.838 54.840 0.034 0.000 1.283 65 L CB -0.384 41.687 42.059 0.020 0.000 1.248 65 L HN 0.631 nan 8.230 nan 0.000 0.613 66 E N 2.081 122.309 120.200 0.046 0.000 2.171 66 E HA -0.217 4.133 4.350 0.000 0.000 0.197 66 E C 0.647 177.285 176.600 0.064 0.000 0.997 66 E CA 1.666 58.095 56.400 0.049 0.000 0.810 66 E CB 0.142 29.864 29.700 0.038 0.000 0.738 66 E HN 0.832 nan 8.360 nan 0.000 0.467 67 D N -0.441 120.005 120.400 0.077 0.000 2.338 67 D HA -0.031 4.609 4.640 0.000 0.000 0.239 67 D C 0.988 177.374 176.300 0.143 0.000 1.095 67 D CA 0.465 54.525 54.000 0.099 0.000 0.888 67 D CB 0.135 41.008 40.800 0.122 0.000 0.899 67 D HN 0.220 nan 8.370 nan 0.000 0.525 68 R N -0.537 120.037 120.500 0.124 0.000 2.469 68 R HA 0.249 4.589 4.340 0.000 0.000 0.250 68 R C 0.416 176.802 176.300 0.143 0.000 0.909 68 R CA -0.208 55.973 56.100 0.135 0.000 1.050 68 R CB 0.987 31.337 30.300 0.083 0.000 1.256 68 R HN 0.019 nan 8.270 nan 0.000 0.550 69 L N 2.826 124.130 121.223 0.134 0.000 2.369 69 L HA 0.217 4.557 4.340 0.000 0.000 0.279 69 L C -0.491 176.511 176.870 0.219 0.000 1.108 69 L CA -0.319 54.615 54.840 0.157 0.000 0.852 69 L CB -0.034 42.075 42.059 0.084 0.000 1.169 69 L HN 0.141 nan 8.230 nan 0.000 0.452 70 Y N 1.028 121.339 120.300 0.018 0.000 2.477 70 Y HA 0.577 5.127 4.550 0.000 0.000 0.347 70 Y C -0.067 175.841 175.900 0.014 0.000 0.981 70 Y CA -1.735 56.375 58.100 0.017 0.000 1.033 70 Y CB 1.182 39.654 38.460 0.020 0.000 1.245 70 Y HN 0.143 nan 8.280 nan 0.000 0.455 71 V N 3.910 123.696 119.914 -0.213 0.000 2.456 71 V HA -0.080 4.040 4.120 0.000 0.000 0.247 71 V C 0.998 176.761 176.094 -0.552 0.000 1.056 71 V CA 0.216 62.344 62.300 -0.286 0.000 1.203 71 V CB -0.899 30.854 31.823 -0.116 0.000 1.185 71 V HN 0.955 nan 8.190 nan 0.000 0.477 72 K N 2.473 122.432 120.400 -0.735 0.000 2.209 72 K HA 0.180 4.500 4.320 0.000 0.000 0.204 72 K C 0.772 177.202 176.600 -0.283 0.000 1.048 72 K CA 1.356 57.239 56.287 -0.674 0.000 0.940 72 K CB 0.141 32.399 32.500 -0.404 0.000 0.729 72 K HN 0.881 nan 8.250 nan 0.000 0.451 73 A N -0.348 122.361 122.820 -0.186 0.000 2.567 73 A HA 0.699 5.019 4.320 0.000 0.000 0.291 73 A C -1.866 175.733 177.584 0.026 0.000 1.048 73 A CA -0.305 51.693 52.037 -0.064 0.000 0.661 73 A CB 1.302 20.272 19.000 -0.051 0.000 1.288 73 A HN 0.072 nan 8.150 nan 0.000 0.424 74 A N -0.119 122.785 122.820 0.140 0.000 2.586 74 A HA 0.862 5.182 4.320 0.000 0.000 0.296 74 A C -1.204 176.608 177.584 0.381 0.000 1.040 74 A CA 0.145 52.311 52.037 0.215 0.000 0.701 74 A CB 0.590 19.633 19.000 0.072 0.000 1.277 74 A HN 2.620 nan 8.150 nan 0.000 0.413 75 Y N -2.196 118.102 120.300 -0.004 0.000 2.851 75 Y HA 0.739 5.289 4.550 0.000 0.000 0.359 75 Y C -1.723 174.188 175.900 0.018 0.000 1.231 75 Y CA -1.159 56.944 58.100 0.005 0.000 1.106 75 Y CB 0.459 38.921 38.460 0.003 0.000 1.409 75 Y HN 1.492 nan 8.280 nan 0.000 0.454 76 V N 2.241 122.143 119.914 -0.020 0.000 2.638 76 V HA 0.577 4.697 4.120 0.000 0.000 0.306 76 V C -1.480 174.597 176.094 -0.028 0.000 1.052 76 V CA -0.387 61.855 62.300 -0.097 0.000 0.885 76 V CB 1.629 33.425 31.823 -0.046 0.000 0.999 76 V HN 0.867 nan 8.190 nan 0.000 0.424 77 D N 4.057 124.431 120.400 -0.043 0.000 2.272 77 D HA 0.354 4.994 4.640 0.000 0.000 0.247 77 D C -0.575 175.647 176.300 -0.130 0.000 0.990 77 D CA -0.307 53.704 54.000 0.018 0.000 0.931 77 D CB 2.326 43.211 40.800 0.142 0.000 1.195 77 D HN 0.675 nan 8.370 nan 0.000 0.477 78 E N -0.090 120.039 120.200 -0.117 0.000 2.283 78 E HA 0.463 4.813 4.350 0.000 0.000 0.278 78 E C -0.047 176.368 176.600 -0.308 0.000 1.027 78 E CA -0.535 55.743 56.400 -0.204 0.000 0.843 78 E CB 1.114 30.749 29.700 -0.109 0.000 1.062 78 E HN 0.495 nan 8.360 nan 0.000 0.401 79 G N 3.299 111.844 108.800 -0.425 0.000 2.557 79 G HA2 0.359 4.319 3.960 0.000 0.000 0.302 79 G HA3 0.359 4.319 3.960 0.000 0.000 0.302 79 G C -2.355 172.404 174.900 -0.235 0.000 1.311 79 G CA -1.150 43.710 45.100 -0.399 0.000 1.030 79 G HN 0.489 nan 8.290 nan 0.000 0.509 80 P HA 0.261 nan 4.420 nan 0.000 0.266 80 P C -0.125 177.060 177.300 -0.191 0.000 1.215 80 P CA 0.104 63.093 63.100 -0.185 0.000 0.763 80 P CB 0.819 32.395 31.700 -0.206 0.000 0.806 81 A N 5.020 127.761 122.820 -0.131 0.000 2.492 81 A HA 0.164 4.484 4.320 0.000 0.000 0.254 81 A C 0.174 177.699 177.584 -0.098 0.000 1.091 81 A CA -0.230 51.740 52.037 -0.111 0.000 0.768 81 A CB -0.478 18.474 19.000 -0.079 0.000 1.028 81 A HN 0.520 nan 8.150 nan 0.000 0.498 82 L N 3.705 124.870 121.223 -0.098 0.000 2.342 82 L HA 0.183 4.523 4.340 0.000 0.000 0.285 82 L C 0.443 177.282 176.870 -0.053 0.000 1.095 82 L CA 0.671 55.466 54.840 -0.076 0.000 0.843 82 L CB 0.486 42.500 42.059 -0.074 0.000 1.201 82 L HN 0.594 nan 8.230 nan 0.000 0.445 83 K N 5.177 125.551 120.400 -0.043 0.000 2.312 83 K HA 0.443 4.763 4.320 0.000 0.000 0.287 83 K C -0.217 176.368 176.600 -0.024 0.000 1.062 83 K CA -0.633 55.635 56.287 -0.032 0.000 0.934 83 K CB 0.961 33.445 32.500 -0.028 0.000 1.027 83 K HN 0.330 nan 8.250 nan 0.000 0.478 84 R N 1.227 121.715 120.500 -0.021 0.000 2.892 84 R HA 0.465 4.805 4.340 0.000 0.000 0.265 84 R C -0.754 175.538 176.300 -0.014 0.000 1.025 84 R CA -1.053 55.038 56.100 -0.016 0.000 0.982 84 R CB 1.672 31.962 30.300 -0.016 0.000 1.185 84 R HN 0.298 nan 8.270 nan 0.000 0.484 85 V N 2.117 122.024 119.914 -0.010 0.000 2.394 85 V HA 0.366 4.486 4.120 0.000 0.000 0.282 85 V C -0.207 175.883 176.094 -0.008 0.000 1.031 85 V CA -0.948 61.347 62.300 -0.009 0.000 0.881 85 V CB 1.324 33.143 31.823 -0.007 0.000 0.982 85 V HN 0.457 nan 8.190 nan 0.000 0.451 86 L N 8.376 129.594 121.223 -0.008 0.000 2.277 86 L HA 0.648 4.988 4.340 0.000 0.000 0.284 86 L C -2.576 174.290 176.870 -0.006 0.000 1.028 86 L CA -1.871 52.965 54.840 -0.007 0.000 0.835 86 L CB 1.277 43.331 42.059 -0.007 0.000 1.215 86 L HN 0.397 nan 8.230 nan 0.000 0.425 87 P HA 0.326 nan 4.420 nan 0.000 0.271 87 P C -1.013 176.284 177.300 -0.004 0.000 1.220 87 P CA -0.194 62.903 63.100 -0.004 0.000 0.768 87 P CB 0.797 32.495 31.700 -0.003 0.000 0.848 88 R N 2.248 122.745 120.500 -0.004 0.000 2.902 88 R HA 0.773 5.113 4.340 0.000 0.000 0.258 88 R C -0.484 175.814 176.300 -0.003 0.000 1.071 88 R CA -1.092 55.007 56.100 -0.003 0.000 1.024 88 R CB 0.848 31.146 30.300 -0.004 0.000 1.184 88 R HN 0.469 nan 8.270 nan 0.000 0.492 89 A N 1.357 124.175 122.820 -0.003 0.000 2.483 89 A HA 0.247 4.567 4.320 0.000 0.000 0.238 89 A C -0.250 177.333 177.584 -0.002 0.000 1.070 89 A CA 0.309 52.344 52.037 -0.002 0.000 0.770 89 A CB -0.025 18.974 19.000 -0.002 0.000 1.008 89 A HN 0.809 nan 8.150 nan 0.000 0.497 90 R N 0.423 120.922 120.500 -0.002 0.000 3.654 90 R HA -0.191 4.149 4.340 0.000 0.000 0.302 90 R C 1.005 177.304 176.300 -0.002 0.000 1.166 90 R CA 0.859 56.958 56.100 -0.002 0.000 0.810 90 R CB -2.324 27.975 30.300 -0.002 0.000 1.323 90 R HN 2.485 nan 8.270 nan 0.000 0.478 91 G N 0.480 109.278 108.800 -0.002 0.000 2.233 91 G HA2 -0.409 3.551 3.960 0.000 0.000 0.270 91 G HA3 -0.409 3.551 3.960 0.000 0.000 0.270 91 G C 0.718 175.616 174.900 -0.003 0.000 1.011 91 G CA 1.169 46.268 45.100 -0.002 0.000 0.762 91 G HN 0.496 nan 8.290 nan 0.000 0.511 92 R N -0.022 120.476 120.500 -0.003 0.000 2.951 92 R HA 0.552 4.892 4.340 0.000 0.000 0.141 92 R C 0.683 176.981 176.300 -0.004 0.000 0.691 92 R CA 0.779 56.877 56.100 -0.003 0.000 1.548 92 R CB 0.057 30.355 30.300 -0.003 0.000 0.559 92 R HN 1.249 nan 8.270 nan 0.000 0.572 93 A N 0.527 123.344 122.820 -0.004 0.000 2.562 93 A HA 0.318 4.638 4.320 0.000 0.000 0.305 93 A C -2.033 175.548 177.584 -0.006 0.000 1.059 93 A CA -0.865 51.169 52.037 -0.005 0.000 0.835 93 A CB 1.259 20.257 19.000 -0.005 0.000 1.299 93 A HN 0.488 nan 8.150 nan 0.000 0.392 94 D N 1.565 121.961 120.400 -0.006 0.000 2.780 94 D HA 0.550 5.190 4.640 0.000 0.000 0.242 94 D C -0.119 176.176 176.300 -0.009 0.000 1.135 94 D CA -0.041 53.955 54.000 -0.008 0.000 0.859 94 D CB 1.940 42.735 40.800 -0.007 0.000 1.530 94 D HN 0.771 nan 8.370 nan 0.000 0.493 95 I N -0.545 120.019 120.570 -0.011 0.000 2.312 95 I HA 0.472 4.642 4.170 0.000 0.000 0.291 95 I C -0.390 175.718 176.117 -0.015 0.000 1.031 95 I CA -0.494 60.798 61.300 -0.013 0.000 1.293 95 I CB 0.808 38.800 38.000 -0.014 0.000 1.403 95 I HN 0.220 nan 8.210 nan 0.000 0.484 96 I N 7.099 127.660 120.570 -0.016 0.000 2.304 96 I HA 0.249 4.419 4.170 0.000 0.000 0.291 96 I C 0.056 176.159 176.117 -0.024 0.000 1.018 96 I CA -0.552 60.737 61.300 -0.018 0.000 1.260 96 I CB 0.535 38.526 38.000 -0.015 0.000 1.390 96 I HN 0.631 nan 8.210 nan 0.000 0.475 97 K N 8.069 128.453 120.400 -0.027 0.000 2.171 97 K HA 0.164 4.484 4.320 0.000 0.000 0.274 97 K C -0.339 176.236 176.600 -0.043 0.000 1.110 97 K CA -0.311 55.954 56.287 -0.037 0.000 0.952 97 K CB 0.307 32.785 32.500 -0.038 0.000 1.309 97 K HN 0.450 nan 8.250 nan 0.000 0.414 98 K N 4.035 124.407 120.400 -0.045 0.000 2.083 98 K HA 0.050 4.370 4.320 0.000 0.000 0.246 98 K C 0.149 176.706 176.600 -0.072 0.000 1.160 98 K CA -0.192 56.065 56.287 -0.050 0.000 1.060 98 K CB 0.164 32.638 32.500 -0.043 0.000 1.417 98 K HN 0.182 nan 8.250 nan 0.000 0.329 99 R N 0.847 121.302 120.500 -0.075 0.000 2.740 99 R HA -0.020 4.320 4.340 0.000 0.000 0.263 99 R C 0.531 176.754 176.300 -0.130 0.000 0.997 99 R CA 0.518 56.558 56.100 -0.100 0.000 1.108 99 R CB 0.268 30.516 30.300 -0.087 0.000 0.969 99 R HN 0.299 nan 8.270 nan 0.000 0.431 100 T N 0.035 114.483 114.554 -0.175 0.000 2.909 100 T HA 0.527 4.877 4.350 0.000 0.000 0.299 100 T C -1.056 173.474 174.700 -0.284 0.000 1.073 100 T CA -0.438 61.529 62.100 -0.221 0.000 0.999 100 T CB 1.075 69.789 68.868 -0.256 0.000 1.098 100 T HN 0.698 nan 8.240 nan 0.000 0.477 101 S N 2.054 117.572 115.700 -0.303 0.000 2.656 101 S HA 0.755 5.225 4.470 0.000 0.000 0.273 101 S C -1.880 172.511 174.600 -0.349 0.000 1.168 101 S CA -1.063 56.881 58.200 -0.426 0.000 0.817 101 S CB 1.179 64.213 63.200 -0.277 0.000 1.146 101 S HN 0.938 nan 8.310 nan 0.000 0.475 102 H N -0.230 118.797 119.070 -0.073 0.000 2.744 102 H HA 0.695 5.251 4.556 0.000 0.000 0.339 102 H C -0.785 174.466 175.328 -0.129 0.000 1.004 102 H CA -0.917 55.088 56.048 -0.073 0.000 1.257 102 H CB 0.288 30.034 29.762 -0.027 0.000 1.552 102 H HN 0.723 nan 8.280 nan 0.000 0.522 103 I N 1.926 122.492 120.570 -0.008 0.000 2.365 103 I HA 0.455 4.625 4.170 0.000 0.000 0.291 103 I C 0.133 176.174 176.117 -0.127 0.000 1.004 103 I CA -0.729 60.517 61.300 -0.091 0.000 1.311 103 I CB 1.529 39.503 38.000 -0.044 0.000 1.401 103 I HN 0.745 nan 8.210 nan 0.000 0.491 104 T N 2.766 117.161 114.554 -0.266 0.000 2.841 104 T HA 0.738 5.088 4.350 0.000 0.000 0.283 104 T C -0.702 173.917 174.700 -0.135 0.000 1.000 104 T CA -0.694 61.271 62.100 -0.226 0.000 0.977 104 T CB 1.782 70.455 68.868 -0.326 0.000 0.979 104 T HN 0.340 nan 8.240 nan 0.000 0.446 105 V N 4.839 124.723 119.914 -0.050 0.000 2.531 105 V HA 0.555 4.675 4.120 0.000 0.000 0.301 105 V C -0.106 175.982 176.094 -0.010 0.000 1.034 105 V CA -1.010 61.285 62.300 -0.008 0.000 0.865 105 V CB 1.396 33.208 31.823 -0.019 0.000 0.995 105 V HN 1.025 nan 8.190 nan 0.000 0.424 106 I N 3.798 124.366 120.570 -0.002 0.000 2.411 106 I HA 0.710 4.880 4.170 0.000 0.000 0.284 106 I C -0.866 175.193 176.117 -0.096 0.000 1.012 106 I CA -0.636 60.641 61.300 -0.038 0.000 1.119 106 I CB 1.287 39.279 38.000 -0.013 0.000 1.261 106 I HN 0.333 nan 8.210 nan 0.000 0.448 107 L N 5.780 126.942 121.223 -0.101 0.000 2.397 107 L HA 1.070 5.410 4.340 0.000 0.000 0.266 107 L C 0.751 177.564 176.870 -0.096 0.000 1.040 107 L CA -0.234 54.524 54.840 -0.137 0.000 0.800 107 L CB 0.657 42.672 42.059 -0.073 0.000 1.324 107 L HN 0.810 nan 8.230 nan 0.000 0.469 108 G N -1.628 107.157 108.800 -0.025 0.000 2.793 108 G HA2 0.573 4.533 3.960 0.000 0.000 0.248 108 G HA3 0.573 4.533 3.960 0.000 0.000 0.248 108 G C -1.441 173.591 174.900 0.220 0.000 1.198 108 G CA -0.462 44.694 45.100 0.092 0.000 0.865 108 G HN 0.490 nan 8.290 nan 0.000 0.534 109 E N -0.677 119.662 120.200 0.232 0.000 2.281 109 E HA 0.579 4.929 4.350 0.000 0.000 0.262 109 E C 0.046 176.686 176.600 0.066 0.000 0.933 109 E CA -0.794 55.699 56.400 0.154 0.000 0.809 109 E CB 2.656 32.397 29.700 0.069 0.000 1.242 109 E HN 0.303 nan 8.360 nan 0.000 0.418 110 K N 0.213 120.607 120.400 -0.011 0.000 2.506 110 K HA 0.064 4.384 4.320 0.000 0.000 0.237 110 K C 0.237 176.831 176.600 -0.009 0.000 1.276 110 K CA 0.233 56.444 56.287 -0.126 0.000 0.753 110 K CB -0.108 32.283 32.500 -0.181 0.000 1.627 110 K HN 0.636 nan 8.250 nan 0.000 0.397 111 H N -0.713 118.311 119.070 -0.077 0.000 2.495 111 H HA 0.623 5.179 4.556 0.000 0.000 0.350 111 H C 0.145 175.457 175.328 -0.027 0.000 1.202 111 H CA 0.175 56.193 56.048 -0.050 0.000 1.322 111 H CB 1.461 31.197 29.762 -0.043 0.000 1.544 111 H HN 0.420 nan 8.280 nan 0.000 0.565 112 G N 0.414 109.059 108.800 -0.259 0.000 3.078 112 G HA2 0.421 4.381 3.960 0.000 0.000 0.131 112 G HA3 0.421 4.381 3.960 0.000 0.000 0.131 112 G C -0.416 174.408 174.900 -0.126 0.000 1.219 112 G CA 0.084 45.014 45.100 -0.283 0.000 1.319 112 G HN 0.868 nan 8.290 nan 0.000 0.653 113 K N 0.000 120.356 120.400 -0.073 0.000 2.780 113 K HA 0.000 4.320 4.320 0.000 0.000 0.191 113 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 113 K CB 0.000 32.482 32.500 -0.030 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543