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 3kni_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 0.000 176.254 176.300 -0.076 0.000 1.140 1 M CA 0.000 55.273 55.300 -0.045 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.030 0.000 1.302 2 E N 1.687 121.807 120.200 -0.132 0.000 2.416 2 E HA 0.839 5.189 4.350 0.000 0.000 0.280 2 E C -1.988 174.478 176.600 -0.223 0.000 1.055 2 E CA -1.188 55.121 56.400 -0.152 0.000 0.825 2 E CB 1.638 31.270 29.700 -0.114 0.000 1.312 2 E HN 1.070 nan 8.360 nan 0.000 0.452 3 A N 1.775 124.485 122.820 -0.183 0.000 2.442 3 A HA 0.483 4.803 4.320 0.000 0.000 0.284 3 A C -0.749 176.777 177.584 -0.097 0.000 1.058 3 A CA -0.912 51.013 52.037 -0.187 0.000 0.738 3 A CB 0.990 19.902 19.000 -0.147 0.000 1.242 3 A HN 0.525 nan 8.150 nan 0.000 0.421 4 K N 0.836 121.194 120.400 -0.070 0.000 2.440 4 K HA 0.786 5.107 4.320 0.000 0.000 0.252 4 K C 0.780 177.363 176.600 -0.029 0.000 1.044 4 K CA 0.046 56.311 56.287 -0.037 0.000 0.962 4 K CB 0.735 33.227 32.500 -0.014 0.000 1.269 4 K HN 0.860 nan 8.250 nan 0.000 0.505 5 A N -0.299 122.498 122.820 -0.038 0.000 1.691 5 A HA 0.304 4.624 4.320 0.000 0.000 0.137 5 A C -0.853 176.697 177.584 -0.056 0.000 1.444 5 A CA -0.191 51.822 52.037 -0.040 0.000 1.955 5 A CB -0.202 18.771 19.000 -0.044 0.000 1.909 5 A HN 0.734 nan 8.150 nan 0.000 1.201 6 I N -0.781 119.741 120.570 -0.081 0.000 8.587 6 I HA -0.017 4.153 4.170 0.000 0.000 0.126 6 I C -0.181 175.891 176.117 -0.076 0.000 1.857 6 I CA 0.367 61.611 61.300 -0.093 0.000 2.041 6 I CB -1.236 36.713 38.000 -0.084 0.000 3.855 6 I HN 1.057 nan 8.210 nan 0.000 0.170 7 A N 7.327 130.111 122.820 -0.061 0.000 2.258 7 A HA 0.797 5.117 4.320 0.000 0.000 0.316 7 A C 0.239 177.780 177.584 -0.073 0.000 1.279 7 A CA -0.716 51.291 52.037 -0.049 0.000 0.876 7 A CB 0.869 19.872 19.000 0.004 0.000 1.170 7 A HN 0.599 nan 8.150 nan 0.000 0.520 8 R N 1.143 121.543 120.500 -0.167 0.000 2.553 8 R HA 0.313 4.653 4.340 0.000 0.000 0.263 8 R C -0.332 175.904 176.300 -0.105 0.000 1.066 8 R CA -0.616 55.286 56.100 -0.329 0.000 1.135 8 R CB 0.167 30.143 30.300 -0.540 0.000 1.148 8 R HN 0.831 nan 8.270 nan 0.000 0.558 9 Y N -0.624 119.505 120.300 -0.285 0.000 3.220 9 Y HA -0.230 4.320 4.550 0.000 0.000 0.214 9 Y C 1.295 177.200 175.900 0.008 0.000 1.166 9 Y CA -0.456 57.640 58.100 -0.008 0.000 1.264 9 Y CB -1.580 36.858 38.460 -0.037 0.000 1.324 9 Y HN 0.270 nan 8.280 nan 0.000 0.586 10 V N -0.600 119.406 119.914 0.153 0.000 3.330 10 V HA -0.196 3.924 4.120 0.000 0.000 0.273 10 V C 1.614 177.650 176.094 -0.097 0.000 1.179 10 V CA 1.152 63.456 62.300 0.007 0.000 1.174 10 V CB -0.553 31.228 31.823 -0.069 0.000 0.794 10 V HN 0.545 nan 8.190 nan 0.000 0.527 11 R N 0.665 121.147 120.500 -0.031 0.000 2.965 11 R HA -0.186 4.154 4.340 0.000 0.000 0.245 11 R C -0.634 175.571 176.300 -0.158 0.000 0.861 11 R CA 0.913 56.974 56.100 -0.066 0.000 0.614 11 R CB -1.125 29.165 30.300 -0.016 0.000 1.229 11 R HN 0.710 nan 8.270 nan 0.000 0.503 12 I N -0.828 119.634 120.570 -0.179 0.000 2.763 12 I HA 0.078 4.248 4.170 0.000 0.000 0.292 12 I C -0.682 175.358 176.117 -0.129 0.000 1.610 12 I CA -0.476 60.704 61.300 -0.199 0.000 1.002 12 I CB 2.173 39.921 38.000 -0.419 0.000 1.416 12 I HN 0.117 nan 8.210 nan 0.000 0.479 13 S N 7.394 123.047 115.700 -0.079 0.000 2.506 13 S HA 0.212 4.682 4.470 0.000 0.000 0.291 13 S C -1.732 172.839 174.600 -0.048 0.000 1.230 13 S CA -0.821 57.347 58.200 -0.053 0.000 1.107 13 S CB 0.589 63.771 63.200 -0.030 0.000 0.942 13 S HN 0.480 nan 8.310 nan 0.000 0.502 14 P HA -0.264 nan 4.420 nan 0.000 0.211 14 P C 1.623 178.914 177.300 -0.015 0.000 0.906 14 P CA 1.160 64.239 63.100 -0.036 0.000 1.017 14 P CB -0.038 31.639 31.700 -0.037 0.000 0.717 15 R N -0.285 120.210 120.500 -0.008 0.000 2.270 15 R HA -0.319 4.021 4.340 0.000 0.000 0.260 15 R C 2.091 178.397 176.300 0.010 0.000 1.127 15 R CA 2.407 58.509 56.100 0.003 0.000 0.969 15 R CB -0.474 29.826 30.300 0.000 0.000 0.918 15 R HN 0.124 nan 8.270 nan 0.000 0.455 16 K N -0.076 120.327 120.400 0.006 0.000 1.969 16 K HA -0.162 4.159 4.320 0.000 0.000 0.216 16 K C 2.080 178.700 176.600 0.033 0.000 1.048 16 K CA 1.723 58.021 56.287 0.019 0.000 0.948 16 K CB -1.110 31.399 32.500 0.015 0.000 0.726 16 K HN 0.346 nan 8.250 nan 0.000 0.442 17 V N 1.325 121.255 119.914 0.027 0.000 2.568 17 V HA -0.236 3.884 4.120 0.000 0.000 0.253 17 V C 2.259 178.379 176.094 0.045 0.000 1.072 17 V CA 1.519 63.850 62.300 0.051 0.000 1.084 17 V CB -0.442 31.401 31.823 0.033 0.000 0.676 17 V HN 0.262 nan 8.190 nan 0.000 0.469 18 R N -0.651 119.867 120.500 0.029 0.000 2.119 18 R HA -0.155 4.185 4.340 0.000 0.000 0.246 18 R C 2.262 178.586 176.300 0.040 0.000 1.146 18 R CA 2.035 58.155 56.100 0.034 0.000 0.962 18 R CB -0.554 29.763 30.300 0.028 0.000 0.863 18 R HN 0.433 nan 8.270 nan 0.000 0.442 19 L N 0.115 121.362 121.223 0.040 0.000 2.013 19 L HA -0.191 4.149 4.340 0.000 0.000 0.212 19 L C 2.420 179.319 176.870 0.048 0.000 1.073 19 L CA 1.601 56.465 54.840 0.041 0.000 0.753 19 L CB -1.277 40.806 42.059 0.040 0.000 0.890 19 L HN 0.045 nan 8.230 nan 0.000 0.432 20 V N -0.706 119.242 119.914 0.056 0.000 2.295 20 V HA -0.260 3.860 4.120 0.000 0.000 0.246 20 V C 2.630 178.757 176.094 0.055 0.000 1.049 20 V CA 1.421 63.757 62.300 0.060 0.000 1.024 20 V CB -0.446 31.424 31.823 0.077 0.000 0.648 20 V HN 0.233 nan 8.190 nan 0.000 0.447 21 V N 0.091 120.038 119.914 0.054 0.000 2.287 21 V HA -0.309 3.811 4.120 0.000 0.000 0.248 21 V C 2.272 178.398 176.094 0.053 0.000 1.053 21 V CA 2.266 64.596 62.300 0.050 0.000 1.027 21 V CB -0.899 30.952 31.823 0.047 0.000 0.646 21 V HN 0.510 nan 8.190 nan 0.000 0.447 22 D N -0.199 120.232 120.400 0.051 0.000 2.239 22 D HA -0.170 4.470 4.640 0.000 0.000 0.202 22 D C 1.790 178.119 176.300 0.047 0.000 0.993 22 D CA 1.042 55.071 54.000 0.049 0.000 0.874 22 D CB -0.245 40.580 40.800 0.043 0.000 0.922 22 D HN 0.325 nan 8.370 nan 0.000 0.464 23 L N 0.259 121.511 121.223 0.048 0.000 2.376 23 L HA 0.043 4.383 4.340 0.000 0.000 0.219 23 L C 1.731 178.630 176.870 0.049 0.000 1.133 23 L CA 0.937 55.805 54.840 0.047 0.000 0.816 23 L CB -0.025 42.062 42.059 0.048 0.000 0.933 23 L HN 0.167 nan 8.230 nan 0.000 0.449 24 I N -4.223 116.378 120.570 0.052 0.000 4.102 24 I HA 0.247 4.417 4.170 0.000 0.000 0.325 24 I C 0.733 176.890 176.117 0.066 0.000 1.471 24 I CA -0.592 60.742 61.300 0.056 0.000 1.133 24 I CB -0.064 37.966 38.000 0.049 0.000 1.184 24 I HN -0.106 nan 8.210 nan 0.000 0.451 25 R N 1.941 122.481 120.500 0.067 0.000 2.522 25 R HA 0.279 4.619 4.340 0.000 0.000 0.284 25 R C 1.407 177.763 176.300 0.094 0.000 1.032 25 R CA 1.563 57.711 56.100 0.080 0.000 1.049 25 R CB 0.432 30.776 30.300 0.074 0.000 0.956 25 R HN 0.570 nan 8.270 nan 0.000 0.422 26 G N 3.220 112.102 108.800 0.136 0.000 2.322 26 G HA2 -0.374 3.586 3.960 0.000 0.000 0.264 26 G HA3 -0.374 3.586 3.960 0.000 0.000 0.264 26 G C -0.081 174.914 174.900 0.160 0.000 0.992 26 G CA 0.899 46.105 45.100 0.177 0.000 0.624 26 G HN 0.610 nan 8.290 nan 0.000 0.543 27 K N 1.057 121.529 120.400 0.119 0.000 2.187 27 K HA 0.481 4.801 4.320 0.000 0.000 0.247 27 K C 1.067 177.748 176.600 0.136 0.000 1.019 27 K CA 0.269 56.610 56.287 0.091 0.000 0.893 27 K CB 0.523 33.064 32.500 0.068 0.000 1.025 27 K HN 0.535 nan 8.250 nan 0.000 0.500 28 S N 0.410 116.169 115.700 0.098 0.000 2.603 28 S HA 0.027 4.497 4.470 0.000 0.000 0.268 28 S C 1.084 175.745 174.600 0.103 0.000 1.317 28 S CA -0.760 57.515 58.200 0.125 0.000 1.012 28 S CB 0.759 64.001 63.200 0.069 0.000 0.926 28 S HN 0.630 nan 8.310 nan 0.000 0.539 29 L N 1.934 123.220 121.223 0.105 0.000 1.944 29 L HA -0.094 4.246 4.340 0.000 0.000 0.218 29 L C 2.545 179.440 176.870 0.043 0.000 1.075 29 L CA 2.601 57.476 54.840 0.058 0.000 0.767 29 L CB -1.408 40.675 42.059 0.041 0.000 0.890 29 L HN 1.036 nan 8.230 nan 0.000 0.434 30 E N -0.694 119.530 120.200 0.040 0.000 2.065 30 E HA -0.341 4.009 4.350 0.000 0.000 0.201 30 E C 2.203 178.826 176.600 0.037 0.000 1.016 30 E CA 1.952 58.372 56.400 0.032 0.000 0.818 30 E CB -0.289 29.429 29.700 0.029 0.000 0.749 30 E HN 0.665 nan 8.360 nan 0.000 0.453 31 E N -0.577 119.648 120.200 0.042 0.000 2.070 31 E HA -0.258 4.092 4.350 0.000 0.000 0.197 31 E C 1.899 178.527 176.600 0.047 0.000 1.004 31 E CA 1.140 57.566 56.400 0.043 0.000 0.805 31 E CB -0.134 29.591 29.700 0.043 0.000 0.744 31 E HN 0.345 nan 8.360 nan 0.000 0.451 32 A N 0.994 123.843 122.820 0.047 0.000 1.968 32 A HA -0.127 4.193 4.320 0.000 0.000 0.217 32 A C 2.050 179.653 177.584 0.033 0.000 1.169 32 A CA 0.803 52.866 52.037 0.043 0.000 0.638 32 A CB -0.284 18.743 19.000 0.044 0.000 0.812 32 A HN 0.118 nan 8.150 nan 0.000 0.446 33 R N -0.174 120.341 120.500 0.026 0.000 2.082 33 R HA -0.183 4.157 4.340 0.000 0.000 0.234 33 R C 2.044 178.358 176.300 0.024 0.000 1.136 33 R CA 1.854 57.961 56.100 0.012 0.000 0.935 33 R CB -0.883 29.422 30.300 0.008 0.000 0.842 33 R HN 0.700 nan 8.270 nan 0.000 0.430 34 N N 0.312 119.041 118.700 0.048 0.000 2.037 34 N HA -0.199 4.541 4.740 0.000 0.000 0.196 34 N C 2.006 177.584 175.510 0.113 0.000 1.034 34 N CA 1.577 54.681 53.050 0.092 0.000 0.861 34 N CB -0.179 38.361 38.487 0.088 0.000 1.039 34 N HN 0.158 nan 8.380 nan 0.000 0.427 35 I N 1.047 121.666 120.570 0.082 0.000 2.099 35 I HA -0.311 3.859 4.170 0.000 0.000 0.239 35 I C 2.196 178.355 176.117 0.070 0.000 1.066 35 I CA 1.046 62.395 61.300 0.083 0.000 1.324 35 I CB -0.476 37.561 38.000 0.061 0.000 1.037 35 I HN 0.230 nan 8.210 nan 0.000 0.401 36 L N 0.229 121.475 121.223 0.037 0.000 1.997 36 L HA -0.298 4.042 4.340 0.000 0.000 0.216 36 L C 2.784 179.640 176.870 -0.022 0.000 1.074 36 L CA 1.715 56.562 54.840 0.012 0.000 0.763 36 L CB -0.802 41.254 42.059 -0.006 0.000 0.890 36 L HN 0.303 nan 8.230 nan 0.000 0.434 37 R N 0.277 120.741 120.500 -0.059 0.000 2.196 37 R HA -0.267 4.073 4.340 0.000 0.000 0.227 37 R C 2.101 178.231 176.300 -0.284 0.000 1.108 37 R CA 2.248 58.227 56.100 -0.202 0.000 0.884 37 R CB -1.179 28.968 30.300 -0.254 0.000 0.839 37 R HN 0.233 nan 8.270 nan 0.000 0.431 38 Y N 0.255 120.561 120.300 0.009 0.000 2.680 38 Y HA 0.061 4.611 4.550 0.000 0.000 0.303 38 Y C 0.508 176.417 175.900 0.015 0.000 1.166 38 Y CA 0.829 58.935 58.100 0.011 0.000 1.344 38 Y CB -0.324 38.142 38.460 0.010 0.000 1.002 38 Y HN 0.062 nan 8.280 nan 0.000 0.537 39 T N 1.410 116.017 114.554 0.088 0.000 2.799 39 T HA -0.046 4.304 4.350 0.000 0.000 0.296 39 T C 0.333 175.063 174.700 0.051 0.000 0.947 39 T CA -0.297 61.846 62.100 0.072 0.000 1.141 39 T CB -0.071 68.830 68.868 0.056 0.000 0.891 39 T HN 0.157 nan 8.240 nan 0.000 0.533 40 N N 4.675 123.410 118.700 0.058 0.000 3.188 40 N HA 0.118 4.858 4.740 0.000 0.000 0.279 40 N C -0.898 174.638 175.510 0.044 0.000 1.213 40 N CA -0.260 52.818 53.050 0.046 0.000 1.138 40 N CB -0.088 38.428 38.487 0.050 0.000 1.417 40 N HN 0.371 nan 8.380 nan 0.000 0.526 41 K N 0.937 121.365 120.400 0.047 0.000 2.525 41 K HA 0.138 4.458 4.320 0.000 0.000 0.254 41 K C 0.460 177.107 176.600 0.079 0.000 0.934 41 K CA -0.632 55.692 56.287 0.062 0.000 0.802 41 K CB 1.794 34.336 32.500 0.071 0.000 1.295 41 K HN 0.215 nan 8.250 nan 0.000 0.433 42 R N 1.541 122.095 120.500 0.091 0.000 2.185 42 R HA -0.181 4.159 4.340 0.000 0.000 0.247 42 R C 1.550 177.996 176.300 0.245 0.000 1.159 42 R CA 2.377 58.550 56.100 0.121 0.000 0.988 42 R CB -0.480 29.915 30.300 0.158 0.000 0.871 42 R HN 0.879 nan 8.270 nan 0.000 0.458 43 G N 0.216 109.168 108.800 0.253 0.000 2.639 43 G HA2 -0.373 3.587 3.960 0.000 0.000 0.216 43 G HA3 -0.373 3.587 3.960 0.000 0.000 0.216 43 G C 1.544 176.619 174.900 0.292 0.000 1.267 43 G CA 1.551 46.853 45.100 0.337 0.000 0.801 43 G HN 0.541 nan 8.290 nan 0.000 0.592 44 A N 0.178 123.084 122.820 0.144 0.000 1.888 44 A HA -0.373 3.947 4.320 0.000 0.000 0.249 44 A C 2.079 179.679 177.584 0.027 0.000 2.120 44 A CA 2.790 54.870 52.037 0.072 0.000 0.772 44 A CB -1.378 17.643 19.000 0.035 0.000 0.844 44 A HN 0.776 nan 8.150 nan 0.000 0.525 45 Y N -0.437 119.752 120.300 -0.184 0.000 1.930 45 Y HA -0.295 4.255 4.550 0.000 0.000 0.241 45 Y C 2.120 177.858 175.900 -0.269 0.000 1.104 45 Y CA 2.574 60.462 58.100 -0.353 0.000 1.060 45 Y CB -1.125 36.898 38.460 -0.730 0.000 0.932 45 Y HN 0.345 nan 8.280 nan 0.000 0.496 46 F N -0.349 119.705 119.950 0.173 0.000 2.039 46 F HA -0.393 4.134 4.527 -0.000 0.000 0.296 46 F C 2.494 178.275 175.800 -0.032 0.000 1.119 46 F CA 1.959 59.997 58.000 0.063 0.000 1.211 46 F CB -1.806 37.267 39.000 0.121 0.000 0.956 46 F HN -0.011 nan 8.300 nan 0.000 0.496 47 V N 0.167 120.210 119.914 0.215 0.000 2.370 47 V HA -0.373 3.747 4.120 0.000 0.000 0.252 47 V C 2.565 178.665 176.094 0.010 0.000 1.068 47 V CA 1.809 64.164 62.300 0.091 0.000 1.061 47 V CB -1.555 30.317 31.823 0.083 0.000 0.656 47 V HN 0.486 nan 8.190 nan 0.000 0.455 48 A N -0.438 122.357 122.820 -0.041 0.000 1.841 48 A HA -0.234 4.086 4.320 0.000 0.000 0.216 48 A C 2.318 179.830 177.584 -0.119 0.000 1.199 48 A CA 1.965 53.944 52.037 -0.098 0.000 0.621 48 A CB -0.579 18.323 19.000 -0.164 0.000 0.835 48 A HN 0.405 nan 8.150 nan 0.000 0.445 49 K N -0.590 119.699 120.400 -0.184 0.000 2.032 49 K HA -0.188 4.132 4.320 0.000 0.000 0.218 49 K C 1.986 178.537 176.600 -0.080 0.000 1.054 49 K CA 1.714 57.906 56.287 -0.158 0.000 0.941 49 K CB -1.229 31.168 32.500 -0.172 0.000 0.720 49 K HN 0.349 nan 8.250 nan 0.000 0.449 50 V N 2.140 122.028 119.914 -0.045 0.000 2.568 50 V HA -0.192 3.928 4.120 0.000 0.000 0.253 50 V C 2.226 178.297 176.094 -0.039 0.000 1.072 50 V CA 1.247 63.527 62.300 -0.033 0.000 1.084 50 V CB -0.306 31.507 31.823 -0.016 0.000 0.676 50 V HN 0.250 nan 8.190 nan 0.000 0.469 51 L N 0.043 121.242 121.223 -0.040 0.000 2.005 51 L HA -0.094 4.246 4.340 0.000 0.000 0.207 51 L C 2.494 179.340 176.870 -0.039 0.000 1.072 51 L CA 2.398 57.216 54.840 -0.036 0.000 0.744 51 L CB -1.262 40.779 42.059 -0.031 0.000 0.895 51 L HN 0.372 nan 8.230 nan 0.000 0.433 52 E N -0.485 119.686 120.200 -0.048 0.000 2.118 52 E HA -0.200 4.150 4.350 0.000 0.000 0.195 52 E C 2.407 178.985 176.600 -0.037 0.000 0.992 52 E CA 1.508 57.881 56.400 -0.045 0.000 0.804 52 E CB -0.219 29.446 29.700 -0.059 0.000 0.741 52 E HN 0.404 nan 8.360 nan 0.000 0.458 53 S N -0.760 114.916 115.700 -0.040 0.000 2.423 53 S HA -0.088 4.382 4.470 0.000 0.000 0.231 53 S C 1.908 176.496 174.600 -0.019 0.000 1.014 53 S CA 0.992 59.174 58.200 -0.030 0.000 0.965 53 S CB -0.177 63.003 63.200 -0.032 0.000 0.785 53 S HN 0.345 nan 8.310 nan 0.000 0.495 54 A N 1.494 124.299 122.820 -0.025 0.000 1.873 54 A HA 0.246 4.566 4.320 0.000 0.000 0.215 54 A C 2.500 180.078 177.584 -0.010 0.000 1.186 54 A CA 1.705 53.730 52.037 -0.021 0.000 0.616 54 A CB -1.529 17.448 19.000 -0.038 0.000 0.823 54 A HN 0.733 nan 8.150 nan 0.000 0.442 55 A N 0.175 122.984 122.820 -0.018 0.000 1.884 55 A HA -0.015 4.305 4.320 0.000 0.000 0.219 55 A C 2.564 180.148 177.584 -0.000 0.000 1.197 55 A CA 2.944 54.973 52.037 -0.012 0.000 0.637 55 A CB -1.384 17.606 19.000 -0.016 0.000 0.827 55 A HN 1.259 nan 8.150 nan 0.000 0.450 56 A N 0.297 123.113 122.820 -0.006 0.000 1.859 56 A HA -0.340 3.980 4.320 0.000 0.000 0.218 56 A C 1.889 179.479 177.584 0.010 0.000 1.209 56 A CA 2.204 54.237 52.037 -0.006 0.000 0.639 56 A CB -1.353 17.639 19.000 -0.014 0.000 0.835 56 A HN 0.779 nan 8.150 nan 0.000 0.450 57 N N 0.105 118.823 118.700 0.030 0.000 2.094 57 N HA -0.167 4.573 4.740 0.000 0.000 0.191 57 N C 1.940 177.562 175.510 0.185 0.000 1.023 57 N CA 1.155 54.259 53.050 0.090 0.000 0.857 57 N CB -0.319 38.249 38.487 0.134 0.000 1.013 57 N HN 0.558 nan 8.380 nan 0.000 0.426 58 A N 0.680 123.570 122.820 0.117 0.000 1.972 58 A HA -0.070 4.250 4.320 0.000 0.000 0.219 58 A C 2.352 179.981 177.584 0.075 0.000 1.169 58 A CA 1.260 53.355 52.037 0.098 0.000 0.635 58 A CB -0.343 18.668 19.000 0.018 0.000 0.810 58 A HN 0.140 nan 8.150 nan 0.000 0.446 59 V N -0.275 119.662 119.914 0.038 0.000 2.672 59 V HA -0.101 4.019 4.120 0.000 0.000 0.242 59 V C 2.054 178.145 176.094 -0.005 0.000 1.059 59 V CA 1.543 63.852 62.300 0.015 0.000 1.081 59 V CB -0.625 31.201 31.823 0.004 0.000 0.752 59 V HN 0.591 nan 8.190 nan 0.000 0.472 60 N N 0.637 119.324 118.700 -0.021 0.000 2.197 60 N HA -0.071 4.669 4.740 0.000 0.000 0.184 60 N C 1.461 176.908 175.510 -0.105 0.000 1.030 60 N CA 1.499 54.519 53.050 -0.051 0.000 0.851 60 N CB -0.059 38.399 38.487 -0.049 0.000 1.003 60 N HN 0.548 nan 8.380 nan 0.000 0.430 61 N N -0.203 118.389 118.700 -0.181 0.000 2.333 61 N HA -0.045 4.695 4.740 0.000 0.000 0.178 61 N C -0.087 175.050 175.510 -0.621 0.000 1.018 61 N CA 0.686 53.479 53.050 -0.428 0.000 0.882 61 N CB 0.184 38.323 38.487 -0.581 0.000 0.984 61 N HN 0.328 nan 8.380 nan 0.000 0.434 62 H N 0.324 119.385 119.070 -0.015 0.000 2.674 62 H HA 0.076 4.632 4.556 0.000 0.000 0.235 62 H C -1.045 174.276 175.328 -0.012 0.000 1.330 62 H CA -0.969 55.072 56.048 -0.013 0.000 1.052 62 H CB -0.366 29.387 29.762 -0.015 0.000 1.954 62 H HN 0.163 nan 8.280 nan 0.000 0.566 63 D N 1.177 121.603 120.400 0.044 0.000 7.447 63 D HA -0.248 4.392 4.640 0.000 0.000 0.144 63 D C 0.374 176.700 176.300 0.043 0.000 1.224 63 D CA 0.868 54.886 54.000 0.031 0.000 0.817 63 D CB 0.433 41.240 40.800 0.011 0.000 1.592 63 D HN 0.559 nan 8.370 nan 0.000 0.920 64 M N 1.719 121.342 119.600 0.038 0.000 2.627 64 M HA 0.262 4.742 4.480 0.000 0.000 0.236 64 M C 0.297 176.606 176.300 0.016 0.000 1.483 64 M CA -0.238 55.079 55.300 0.028 0.000 1.139 64 M CB 0.816 33.431 32.600 0.024 0.000 1.399 64 M HN 0.418 nan 8.290 nan 0.000 0.549 65 L N 0.790 122.021 121.223 0.013 0.000 5.632 65 L HA -0.131 4.209 4.340 0.000 0.000 0.253 65 L C 0.640 177.514 176.870 0.006 0.000 1.161 65 L CA -0.239 54.606 54.840 0.008 0.000 0.680 65 L CB 0.230 42.292 42.059 0.006 0.000 1.385 65 L HN 0.359 nan 8.230 nan 0.000 0.256 66 E N 2.391 122.594 120.200 0.005 0.000 2.013 66 E HA -0.242 4.108 4.350 0.000 0.000 0.202 66 E C 0.748 177.353 176.600 0.008 0.000 1.018 66 E CA 2.613 59.016 56.400 0.005 0.000 0.834 66 E CB 0.040 29.742 29.700 0.004 0.000 0.770 66 E HN 0.794 nan 8.360 nan 0.000 0.459 67 D N -0.492 119.912 120.400 0.007 0.000 2.390 67 D HA -0.058 4.582 4.640 0.000 0.000 0.235 67 D C 0.945 177.247 176.300 0.002 0.000 1.040 67 D CA 0.336 54.341 54.000 0.008 0.000 0.923 67 D CB 0.088 40.891 40.800 0.006 0.000 0.886 67 D HN 0.087 nan 8.370 nan 0.000 0.532 68 R N 0.058 120.558 120.500 0.000 0.000 2.468 68 R HA 0.266 4.606 4.340 0.000 0.000 0.280 68 R C -0.052 176.284 176.300 0.061 0.000 0.963 68 R CA -0.195 55.898 56.100 -0.012 0.000 1.083 68 R CB 0.527 30.804 30.300 -0.037 0.000 1.200 68 R HN 0.253 nan 8.270 nan 0.000 0.541 69 L N 1.017 122.279 121.223 0.066 0.000 2.360 69 L HA 0.421 4.761 4.340 0.000 0.000 0.271 69 L C -0.428 176.542 176.870 0.166 0.000 1.057 69 L CA -0.932 53.948 54.840 0.067 0.000 0.803 69 L CB 0.959 43.019 42.059 0.002 0.000 1.207 69 L HN 0.070 nan 8.230 nan 0.000 0.445 70 Y N -0.854 119.437 120.300 -0.014 0.000 2.702 70 Y HA 0.444 4.994 4.550 0.000 0.000 0.336 70 Y C -1.218 174.683 175.900 0.002 0.000 1.203 70 Y CA -1.429 56.668 58.100 -0.005 0.000 1.072 70 Y CB 0.733 39.190 38.460 -0.006 0.000 1.327 70 Y HN 0.051 nan 8.280 nan 0.000 0.456 71 V N 3.493 123.441 119.914 0.057 0.000 2.364 71 V HA 0.112 4.232 4.120 0.000 0.000 0.252 71 V C 1.088 177.185 176.094 0.004 0.000 1.075 71 V CA 0.244 62.533 62.300 -0.018 0.000 1.033 71 V CB 0.251 32.111 31.823 0.063 0.000 1.116 71 V HN 0.910 nan 8.190 nan 0.000 0.488 72 K N 3.612 123.843 120.400 -0.281 0.000 2.116 72 K HA 0.259 4.579 4.320 0.000 0.000 0.203 72 K C 0.722 177.345 176.600 0.037 0.000 1.052 72 K CA 1.114 57.336 56.287 -0.108 0.000 0.952 72 K CB 0.246 32.558 32.500 -0.314 0.000 0.729 72 K HN 0.745 nan 8.250 nan 0.000 0.446 73 A N -0.221 122.607 122.820 0.013 0.000 2.515 73 A HA 0.771 5.091 4.320 0.000 0.000 0.298 73 A C -1.699 175.957 177.584 0.120 0.000 1.059 73 A CA -0.462 51.625 52.037 0.083 0.000 0.698 73 A CB 2.111 21.163 19.000 0.087 0.000 1.289 73 A HN 0.163 nan 8.150 nan 0.000 0.404 74 A N 1.077 124.013 122.820 0.194 0.000 2.511 74 A HA 0.660 4.980 4.320 0.000 0.000 0.292 74 A C -1.343 176.391 177.584 0.251 0.000 1.045 74 A CA -0.364 51.772 52.037 0.165 0.000 0.870 74 A CB 0.256 19.301 19.000 0.075 0.000 1.361 74 A HN 2.126 nan 8.150 nan 0.000 0.396 75 Y N -0.256 120.054 120.300 0.016 0.000 2.544 75 Y HA 0.785 5.335 4.550 0.000 0.000 0.342 75 Y C -1.021 174.893 175.900 0.023 0.000 1.062 75 Y CA -1.790 56.320 58.100 0.018 0.000 1.023 75 Y CB 1.355 39.823 38.460 0.014 0.000 1.308 75 Y HN 1.001 nan 8.280 nan 0.000 0.457 76 V N 3.175 123.114 119.914 0.042 0.000 2.448 76 V HA 0.598 4.718 4.120 0.000 0.000 0.295 76 V C -1.455 174.661 176.094 0.037 0.000 1.025 76 V CA -0.214 62.068 62.300 -0.029 0.000 0.859 76 V CB 1.387 33.203 31.823 -0.011 0.000 0.988 76 V HN 0.896 nan 8.190 nan 0.000 0.431 77 D N 4.231 124.641 120.400 0.017 0.000 2.256 77 D HA 0.313 4.953 4.640 0.000 0.000 0.246 77 D C -0.337 175.876 176.300 -0.145 0.000 1.042 77 D CA -0.162 53.837 54.000 -0.002 0.000 0.841 77 D CB 2.135 42.971 40.800 0.059 0.000 1.223 77 D HN 0.804 nan 8.370 nan 0.000 0.470 78 E N 0.756 120.871 120.200 -0.142 0.000 2.417 78 E HA 0.387 4.737 4.350 0.000 0.000 0.261 78 E C 0.015 176.401 176.600 -0.356 0.000 1.000 78 E CA -0.177 56.108 56.400 -0.192 0.000 0.919 78 E CB 0.541 30.174 29.700 -0.111 0.000 0.955 78 E HN 0.493 nan 8.360 nan 0.000 0.455 79 G N 4.238 112.788 108.800 -0.416 0.000 2.667 79 G HA2 0.405 4.365 3.960 0.000 0.000 0.310 79 G HA3 0.405 4.365 3.960 0.000 0.000 0.310 79 G C -2.454 172.336 174.900 -0.183 0.000 1.259 79 G CA -1.448 43.380 45.100 -0.452 0.000 1.019 79 G HN 0.561 nan 8.290 nan 0.000 0.496 80 P HA 0.114 nan 4.420 nan 0.000 0.259 80 P C 0.231 177.463 177.300 -0.113 0.000 1.163 80 P CA 0.331 63.354 63.100 -0.128 0.000 0.760 80 P CB 0.415 32.012 31.700 -0.173 0.000 0.762 81 A N 4.742 127.511 122.820 -0.085 0.000 2.346 81 A HA 0.368 4.688 4.320 0.000 0.000 0.252 81 A C 0.411 177.958 177.584 -0.063 0.000 1.089 81 A CA -0.401 51.595 52.037 -0.067 0.000 0.797 81 A CB 0.135 19.103 19.000 -0.053 0.000 1.047 81 A HN 0.642 nan 8.150 nan 0.000 0.494 82 L N 1.591 122.784 121.223 -0.050 0.000 2.495 82 L HA 0.193 4.533 4.340 0.000 0.000 0.248 82 L C -0.505 176.347 176.870 -0.030 0.000 1.229 82 L CA -0.499 54.316 54.840 -0.042 0.000 0.942 82 L CB 0.578 42.614 42.059 -0.039 0.000 1.242 82 L HN 0.758 nan 8.230 nan 0.000 0.484 83 K N 2.259 122.642 120.400 -0.029 0.000 2.561 83 K HA 0.163 4.483 4.320 0.000 0.000 0.280 83 K C -0.222 176.368 176.600 -0.017 0.000 0.975 83 K CA 0.361 56.635 56.287 -0.022 0.000 1.024 83 K CB 0.433 32.921 32.500 -0.021 0.000 0.883 83 K HN 0.264 nan 8.250 nan 0.000 0.496 84 R N 1.064 121.556 120.500 -0.014 0.000 2.707 84 R HA 0.374 4.714 4.340 0.000 0.000 0.272 84 R C -0.818 175.477 176.300 -0.009 0.000 1.011 84 R CA -0.950 55.144 56.100 -0.011 0.000 0.893 84 R CB 1.242 31.536 30.300 -0.010 0.000 1.233 84 R HN 0.331 nan 8.270 nan 0.000 0.464 85 V N 1.618 121.527 119.914 -0.007 0.000 3.264 85 V HA 0.391 4.511 4.120 0.000 0.000 0.304 85 V C -0.128 175.962 176.094 -0.006 0.000 1.086 85 V CA -0.524 61.772 62.300 -0.006 0.000 1.090 85 V CB 0.969 32.788 31.823 -0.005 0.000 1.112 85 V HN 0.580 nan 8.190 nan 0.000 0.472 86 L N 4.200 125.420 121.223 -0.005 0.000 2.673 86 L HA 0.464 4.804 4.340 0.000 0.000 0.255 86 L C -2.719 174.149 176.870 -0.004 0.000 1.015 86 L CA -1.275 53.562 54.840 -0.004 0.000 0.930 86 L CB 1.778 43.835 42.059 -0.005 0.000 1.185 86 L HN 0.450 nan 8.230 nan 0.000 0.457 87 P HA 0.235 nan 4.420 nan 0.000 0.268 87 P C -0.815 176.483 177.300 -0.002 0.000 1.204 87 P CA -0.055 63.043 63.100 -0.003 0.000 0.768 87 P CB 0.944 32.643 31.700 -0.002 0.000 0.842 88 R N 1.610 122.108 120.500 -0.002 0.000 2.923 88 R HA 0.681 5.021 4.340 0.000 0.000 0.252 88 R C 0.187 176.486 176.300 -0.002 0.000 1.130 88 R CA -1.167 54.931 56.100 -0.002 0.000 1.043 88 R CB 0.670 30.968 30.300 -0.002 0.000 1.205 88 R HN 0.545 nan 8.270 nan 0.000 0.495 89 A N 0.719 123.538 122.820 -0.001 0.000 2.475 89 A HA 0.110 4.430 4.320 0.000 0.000 0.239 89 A C 0.224 177.807 177.584 -0.001 0.000 1.087 89 A CA 0.055 52.091 52.037 -0.001 0.000 0.779 89 A CB -0.043 18.957 19.000 -0.001 0.000 1.036 89 A HN 0.681 nan 8.150 nan 0.000 0.506 90 R N -0.434 120.065 120.500 -0.001 0.000 3.158 90 R HA -0.204 4.136 4.340 0.000 0.000 0.244 90 R C 0.982 177.282 176.300 -0.001 0.000 0.900 90 R CA 0.748 56.847 56.100 -0.001 0.000 0.618 90 R CB -2.155 28.145 30.300 -0.001 0.000 1.061 90 R HN 2.255 nan 8.270 nan 0.000 0.471 91 G N 0.501 109.301 108.800 -0.002 0.000 2.441 91 G HA2 -0.371 3.589 3.960 0.000 0.000 0.298 91 G HA3 -0.371 3.589 3.960 0.000 0.000 0.298 91 G C 1.012 175.911 174.900 -0.002 0.000 0.949 91 G CA 0.931 46.030 45.100 -0.002 0.000 1.072 91 G HN 0.586 nan 8.290 nan 0.000 0.512 92 R N 0.840 121.339 120.500 -0.002 0.000 2.082 92 R HA 0.416 4.756 4.340 0.000 0.000 0.218 92 R C 1.471 177.770 176.300 -0.003 0.000 1.171 92 R CA 1.035 57.134 56.100 -0.002 0.000 0.914 92 R CB -0.285 30.014 30.300 -0.002 0.000 0.806 92 R HN 1.742 nan 8.270 nan 0.000 0.453 93 A N 2.135 124.953 122.820 -0.003 0.000 2.341 93 A HA -0.074 4.246 4.320 0.000 0.000 0.636 93 A C -1.419 176.162 177.584 -0.004 0.000 0.342 93 A CA 0.021 52.056 52.037 -0.004 0.000 0.246 93 A CB -1.100 17.898 19.000 -0.003 0.000 3.675 93 A HN 0.433 nan 8.150 nan 0.000 0.511 94 D N 1.616 122.013 120.400 -0.005 0.000 2.342 94 D HA 0.657 5.297 4.640 0.000 0.000 0.243 94 D C 0.798 177.094 176.300 -0.007 0.000 1.019 94 D CA 0.157 54.154 54.000 -0.005 0.000 0.864 94 D CB 1.749 42.546 40.800 -0.005 0.000 1.315 94 D HN 1.036 nan 8.370 nan 0.000 0.468 95 I N -1.120 119.445 120.570 -0.008 0.000 2.395 95 I HA 0.520 4.690 4.170 0.000 0.000 0.289 95 I C -0.517 175.594 176.117 -0.010 0.000 1.023 95 I CA -0.680 60.614 61.300 -0.009 0.000 1.350 95 I CB 1.024 39.018 38.000 -0.011 0.000 1.409 95 I HN 0.162 nan 8.210 nan 0.000 0.507 96 I N 6.318 126.882 120.570 -0.011 0.000 2.404 96 I HA 0.387 4.557 4.170 0.000 0.000 0.293 96 I C -0.511 175.597 176.117 -0.015 0.000 0.992 96 I CA -0.370 60.923 61.300 -0.012 0.000 1.149 96 I CB 1.236 39.230 38.000 -0.010 0.000 1.315 96 I HN 0.586 nan 8.210 nan 0.000 0.446 97 K N 7.455 127.844 120.400 -0.018 0.000 2.183 97 K HA 0.402 4.722 4.320 0.000 0.000 0.274 97 K C -0.868 175.718 176.600 -0.024 0.000 1.009 97 K CA -0.922 55.352 56.287 -0.023 0.000 0.888 97 K CB 1.121 33.605 32.500 -0.026 0.000 1.078 97 K HN 0.361 nan 8.250 nan 0.000 0.459 98 K N 4.250 124.634 120.400 -0.026 0.000 2.292 98 K HA 0.243 4.564 4.320 0.000 0.000 0.270 98 K C 0.087 176.665 176.600 -0.037 0.000 1.062 98 K CA -0.370 55.900 56.287 -0.027 0.000 0.916 98 K CB 1.165 33.651 32.500 -0.023 0.000 1.166 98 K HN 0.435 nan 8.250 nan 0.000 0.458 99 R N 0.461 120.937 120.500 -0.041 0.000 2.637 99 R HA 0.249 4.589 4.340 0.000 0.000 0.269 99 R C 0.542 176.807 176.300 -0.057 0.000 1.089 99 R CA -0.012 56.057 56.100 -0.051 0.000 1.177 99 R CB 0.743 31.013 30.300 -0.051 0.000 1.091 99 R HN 0.355 nan 8.270 nan 0.000 0.540 100 T N -0.255 114.261 114.554 -0.063 0.000 2.930 100 T HA 0.513 4.863 4.350 0.000 0.000 0.290 100 T C -0.970 173.703 174.700 -0.044 0.000 1.052 100 T CA -0.518 61.557 62.100 -0.043 0.000 1.017 100 T CB 1.340 70.200 68.868 -0.015 0.000 1.137 100 T HN 0.535 nan 8.240 nan 0.000 0.511 101 S N 0.931 116.636 115.700 0.009 0.000 2.570 101 S HA 0.557 5.027 4.470 0.000 0.000 0.286 101 S C -1.503 173.242 174.600 0.242 0.000 1.099 101 S CA -0.776 57.435 58.200 0.019 0.000 0.913 101 S CB 1.136 64.304 63.200 -0.054 0.000 1.085 101 S HN 0.765 nan 8.310 nan 0.000 0.480 102 H N 0.934 119.991 119.070 -0.023 0.000 2.906 102 H HA 0.447 5.003 4.556 0.000 0.000 0.324 102 H C -1.021 174.256 175.328 -0.085 0.000 0.973 102 H CA -0.631 55.405 56.048 -0.021 0.000 1.321 102 H CB 0.924 30.695 29.762 0.015 0.000 1.535 102 H HN 0.383 nan 8.280 nan 0.000 0.518 103 I N 3.399 123.972 120.570 0.004 0.000 2.339 103 I HA 0.237 4.407 4.170 0.000 0.000 0.290 103 I C 0.234 176.237 176.117 -0.191 0.000 0.994 103 I CA -0.518 60.721 61.300 -0.102 0.000 1.191 103 I CB 1.539 39.508 38.000 -0.051 0.000 1.343 103 I HN 0.451 nan 8.210 nan 0.000 0.458 104 T N 4.760 119.059 114.554 -0.426 0.000 2.912 104 T HA 0.696 5.046 4.350 0.000 0.000 0.280 104 T C -0.238 174.267 174.700 -0.324 0.000 0.989 104 T CA -0.699 61.123 62.100 -0.462 0.000 0.995 104 T CB 2.378 70.674 68.868 -0.954 0.000 1.077 104 T HN 0.340 nan 8.240 nan 0.000 0.531 105 V N 2.068 121.880 119.914 -0.171 0.000 2.812 105 V HA 0.319 4.439 4.120 0.000 0.000 0.280 105 V C -0.978 175.088 176.094 -0.047 0.000 1.324 105 V CA -0.859 61.396 62.300 -0.075 0.000 0.933 105 V CB 1.370 33.156 31.823 -0.061 0.000 1.091 105 V HN 0.900 nan 8.190 nan 0.000 0.455 106 I N 4.162 124.719 120.570 -0.022 0.000 2.433 106 I HA 0.802 4.972 4.170 0.000 0.000 0.292 106 I C -1.635 174.401 176.117 -0.134 0.000 1.001 106 I CA -0.698 60.568 61.300 -0.057 0.000 1.119 106 I CB 1.726 39.714 38.000 -0.020 0.000 1.289 106 I HN 0.354 nan 8.210 nan 0.000 0.438 107 L N 6.078 127.196 121.223 -0.175 0.000 2.334 107 L HA 0.915 5.255 4.340 0.000 0.000 0.272 107 L C 0.585 177.252 176.870 -0.339 0.000 1.020 107 L CA -0.376 54.287 54.840 -0.295 0.000 0.812 107 L CB 1.441 43.380 42.059 -0.200 0.000 1.264 107 L HN 0.886 nan 8.230 nan 0.000 0.439 108 G N -0.059 108.394 108.800 -0.579 0.000 2.733 108 G HA2 0.590 4.550 3.960 0.000 0.000 0.288 108 G HA3 0.590 4.550 3.960 0.000 0.000 0.288 108 G C -0.945 173.876 174.900 -0.132 0.000 1.373 108 G CA -0.467 44.426 45.100 -0.346 0.000 0.895 108 G HN 0.381 nan 8.290 nan 0.000 0.479 109 E N -0.033 120.195 120.200 0.046 0.000 2.374 109 E HA 0.165 4.515 4.350 0.000 0.000 0.260 109 E C 0.604 177.329 176.600 0.208 0.000 1.101 109 E CA -0.460 55.996 56.400 0.094 0.000 0.907 109 E CB 2.095 31.820 29.700 0.042 0.000 1.014 109 E HN 0.438 nan 8.360 nan 0.000 0.427 110 K N 1.137 121.561 120.400 0.041 0.000 1.978 110 K HA -0.124 4.196 4.320 0.000 0.000 0.221 110 K C 1.525 178.046 176.600 -0.131 0.000 1.036 110 K CA 1.785 57.989 56.287 -0.138 0.000 0.996 110 K CB -0.015 32.213 32.500 -0.453 0.000 0.755 110 K HN 0.702 nan 8.250 nan 0.000 0.445 111 H N -5.214 113.873 119.070 0.028 0.000 4.959 111 H HA 0.468 5.024 4.556 0.000 0.000 0.286 111 H C -0.367 174.972 175.328 0.019 0.000 1.272 111 H CA -0.374 55.683 56.048 0.014 0.000 0.338 111 H CB 0.826 30.582 29.762 -0.010 0.000 1.461 111 H HN 0.295 nan 8.280 nan 0.000 0.496 112 G N 0.081 109.139 108.800 0.429 0.000 4.377 112 G HA2 0.459 4.419 3.960 0.000 0.000 0.251 112 G HA3 0.459 4.419 3.960 0.000 0.000 0.251 112 G C -0.743 174.225 174.900 0.114 0.000 2.912 112 G CA 0.300 45.532 45.100 0.221 0.000 0.606 112 G HN 0.698 nan 8.290 nan 0.000 0.282 113 K N 0.000 120.478 120.400 0.129 0.000 2.780 113 K HA 0.000 4.320 4.320 0.000 0.000 0.191 113 K CA 0.000 56.277 56.287 -0.016 0.000 0.838 113 K CB 0.000 32.376 32.500 -0.206 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543