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 2a5w_1_B DATA FIRST_RESID 2 DATA SEQUENCE PELEVKGKKL RLDEDGFLQD WEEWDEEVAE ALAKDTRFSP QPIELTEEHW DATA SEQUENCE KIIRYLRDYF IKYGVAPPVR MLVKHcKKEV RPDcNLQYIY KLFPQGPAKD DATA SEQUENCE ACRIAGLPKP TGCV 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.354 177.300 0.091 0.000 1.155 2 P CA 0.000 63.172 63.100 0.120 0.000 0.800 2 P CB 0.000 31.828 31.700 0.214 0.000 0.726 3 E N 0.170 120.420 120.200 0.084 0.000 2.235 3 E HA 0.677 5.027 4.350 -0.000 0.000 0.265 3 E C -1.351 175.291 176.600 0.069 0.000 0.940 3 E CA -1.061 55.376 56.400 0.062 0.000 0.819 3 E CB 2.041 31.767 29.700 0.044 0.000 1.206 3 E HN 0.307 nan 8.360 nan 0.000 0.409 4 L N 1.739 122.992 121.223 0.051 0.000 2.376 4 L HA 0.307 4.646 4.340 -0.000 0.000 0.275 4 L C -1.244 175.644 176.870 0.029 0.000 0.987 4 L CA -0.433 54.435 54.840 0.047 0.000 0.828 4 L CB 1.756 43.841 42.059 0.043 0.000 1.249 4 L HN 0.754 nan 8.230 nan 0.000 0.409 5 E N 4.629 124.843 120.200 0.024 0.000 2.146 5 E HA 0.548 4.898 4.350 -0.000 0.000 0.282 5 E C -1.349 175.254 176.600 0.006 0.000 0.989 5 E CA -0.634 55.774 56.400 0.013 0.000 0.799 5 E CB 1.851 31.558 29.700 0.012 0.000 1.088 5 E HN 0.436 nan 8.360 nan 0.000 0.397 6 V N 3.511 123.424 119.914 -0.001 0.000 2.612 6 V HA 0.385 4.505 4.120 -0.000 0.000 0.301 6 V C -0.782 175.303 176.094 -0.016 0.000 1.059 6 V CA -0.757 61.536 62.300 -0.011 0.000 0.886 6 V CB 1.073 32.884 31.823 -0.020 0.000 1.007 6 V HN 0.916 nan 8.190 nan 0.000 0.426 7 K N 4.984 125.374 120.400 -0.016 0.000 3.278 7 K HA -0.201 4.119 4.320 -0.000 0.000 0.270 7 K C 1.152 177.745 176.600 -0.012 0.000 0.955 7 K CA 0.876 57.152 56.287 -0.017 0.000 0.723 7 K CB -1.472 31.014 32.500 -0.024 0.000 1.382 7 K HN 2.111 nan 8.250 nan 0.000 0.461 8 G N -0.130 108.666 108.800 -0.008 0.000 2.205 8 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.269 8 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.269 8 G C 0.136 175.034 174.900 -0.004 0.000 0.977 8 G CA 1.187 46.284 45.100 -0.005 0.000 0.652 8 G HN 0.420 nan 8.290 nan 0.000 0.539 9 K N 0.207 120.604 120.400 -0.006 0.000 2.144 9 K HA 0.461 4.781 4.320 -0.000 0.000 0.270 9 K C 0.024 176.625 176.600 0.001 0.000 1.005 9 K CA -0.355 55.929 56.287 -0.004 0.000 0.932 9 K CB 0.815 33.311 32.500 -0.008 0.000 1.021 9 K HN 0.098 nan 8.250 nan 0.000 0.462 10 K N 3.530 123.933 120.400 0.005 0.000 2.449 10 K HA 0.318 4.638 4.320 -0.000 0.000 0.257 10 K C -0.582 176.027 176.600 0.014 0.000 0.989 10 K CA -0.292 56.002 56.287 0.011 0.000 0.916 10 K CB 0.825 33.333 32.500 0.013 0.000 1.136 10 K HN 0.313 nan 8.250 nan 0.000 0.439 11 L N 2.578 123.812 121.223 0.018 0.000 2.399 11 L HA 0.459 4.798 4.340 -0.000 0.000 0.265 11 L C 0.475 177.362 176.870 0.028 0.000 1.089 11 L CA -1.110 53.743 54.840 0.022 0.000 0.802 11 L CB 0.653 42.728 42.059 0.027 0.000 1.180 11 L HN 0.329 nan 8.230 nan 0.000 0.454 12 R N 2.485 123.002 120.500 0.028 0.000 2.254 12 R HA 0.554 4.894 4.340 -0.000 0.000 0.318 12 R C -0.658 175.659 176.300 0.029 0.000 1.031 12 R CA -0.446 55.673 56.100 0.031 0.000 0.905 12 R CB 0.826 31.142 30.300 0.028 0.000 1.050 12 R HN 0.488 nan 8.270 nan 0.000 0.456 13 L N 2.535 123.771 121.223 0.022 0.000 2.331 13 L HA 0.311 4.651 4.340 -0.000 0.000 0.275 13 L C 0.683 177.545 176.870 -0.014 0.000 1.022 13 L CA -1.144 53.687 54.840 -0.016 0.000 0.812 13 L CB 1.410 43.422 42.059 -0.078 0.000 1.257 13 L HN 0.580 nan 8.230 nan 0.000 0.435 14 D N -0.108 120.279 120.400 -0.021 0.000 2.414 14 D HA -0.042 4.598 4.640 -0.000 0.000 0.259 14 D C 0.770 177.047 176.300 -0.038 0.000 1.269 14 D CA -0.467 53.530 54.000 -0.004 0.000 1.028 14 D CB 0.402 41.210 40.800 0.014 0.000 1.093 14 D HN 0.695 nan 8.370 nan 0.000 0.545 15 E N -1.291 118.925 120.200 0.028 0.000 2.472 15 E HA -0.153 4.196 4.350 -0.000 0.000 0.200 15 E C -0.002 176.673 176.600 0.126 0.000 1.046 15 E CA 0.721 57.184 56.400 0.105 0.000 0.871 15 E CB -0.275 29.490 29.700 0.107 0.000 0.806 15 E HN 0.348 nan 8.360 nan 0.000 0.533 16 D N -0.098 120.288 120.400 -0.023 0.000 2.431 16 D HA 0.110 4.750 4.640 -0.000 0.000 0.213 16 D C 0.954 176.974 176.300 -0.467 0.000 1.130 16 D CA 0.576 54.585 54.000 0.016 0.000 0.834 16 D CB 1.140 42.071 40.800 0.218 0.000 0.985 16 D HN 0.387 nan 8.370 nan 0.000 0.504 17 G N 1.021 109.118 108.800 -1.171 0.000 2.157 17 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.248 17 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.248 17 G C 0.055 174.570 174.900 -0.641 0.000 0.979 17 G CA -0.379 43.813 45.100 -1.513 0.000 0.650 17 G HN 0.202 nan 8.290 nan 0.000 0.529 18 F N 0.058 119.799 119.950 -0.348 0.000 2.375 18 F HA 0.663 5.190 4.527 -0.000 0.000 0.333 18 F C 0.950 176.680 175.800 -0.118 0.000 1.104 18 F CA -1.334 56.558 58.000 -0.179 0.000 1.149 18 F CB 0.850 39.763 39.000 -0.144 0.000 1.190 18 F HN -0.055 nan 8.300 nan 0.000 0.533 19 L N 2.525 123.816 121.223 0.113 0.000 2.578 19 L HA -0.111 4.229 4.340 -0.000 0.000 0.279 19 L C 1.414 178.350 176.870 0.111 0.000 1.227 19 L CA 0.578 55.482 54.840 0.107 0.000 0.900 19 L CB 0.050 42.198 42.059 0.149 0.000 1.144 19 L HN 0.696 nan 8.230 nan 0.000 0.496 20 Q N 1.677 121.523 119.800 0.076 0.000 2.119 20 Q HA -0.091 4.249 4.340 -0.000 0.000 0.201 20 Q C 0.012 176.065 176.000 0.088 0.000 0.972 20 Q CA 1.420 57.264 55.803 0.069 0.000 0.847 20 Q CB 0.165 28.930 28.738 0.045 0.000 0.903 20 Q HN 0.641 nan 8.270 nan 0.000 0.433 21 D N -0.537 119.906 120.400 0.071 0.000 2.461 21 D HA 0.018 4.657 4.640 -0.000 0.000 0.240 21 D C 0.591 176.916 176.300 0.042 0.000 1.094 21 D CA -0.590 53.424 54.000 0.024 0.000 0.868 21 D CB 0.100 40.872 40.800 -0.046 0.000 1.062 21 D HN 0.369 nan 8.370 nan 0.000 0.530 22 W N 3.707 125.045 121.300 0.063 0.000 2.364 22 W HA -0.104 4.556 4.660 -0.001 0.000 0.281 22 W C 0.443 177.035 176.519 0.122 0.000 1.219 22 W CA 0.445 57.820 57.345 0.050 0.000 1.220 22 W CB -0.537 28.923 29.460 0.000 0.000 1.127 22 W HN 0.400 nan 8.180 nan 0.000 0.556 23 E N 0.892 120.732 120.200 -0.601 0.000 2.418 23 E HA -0.113 4.237 4.350 -0.000 0.000 0.197 23 E C 1.511 178.025 176.600 -0.144 0.000 1.026 23 E CA 0.755 56.798 56.400 -0.595 0.000 0.862 23 E CB -0.167 29.008 29.700 -0.874 0.000 0.799 23 E HN 0.512 nan 8.360 nan 0.000 0.518 24 E N 0.010 120.188 120.200 -0.036 0.000 2.481 24 E HA -0.069 4.281 4.350 -0.000 0.000 0.195 24 E C 0.092 176.778 176.600 0.142 0.000 1.047 24 E CA -0.220 56.201 56.400 0.036 0.000 0.867 24 E CB 0.092 29.803 29.700 0.020 0.000 0.858 24 E HN 0.186 nan 8.360 nan 0.000 0.513 25 W N 3.042 124.360 121.300 0.029 0.000 2.181 25 W HA 0.025 4.684 4.660 -0.000 0.000 0.335 25 W C 0.050 176.615 176.519 0.076 0.000 1.310 25 W CA 0.326 57.715 57.345 0.073 0.000 1.226 25 W CB 0.542 30.076 29.460 0.123 0.000 1.155 25 W HN 0.017 nan 8.180 nan 0.000 0.565 26 D N 1.154 121.233 120.400 -0.535 0.000 2.825 26 D HA 0.123 4.763 4.640 -0.000 0.000 0.327 26 D C 0.276 175.805 176.300 -1.284 0.000 1.277 26 D CA -0.538 53.012 54.000 -0.749 0.000 0.950 26 D CB 0.501 41.136 40.800 -0.276 0.000 1.438 26 D HN 0.475 nan 8.370 nan 0.000 0.526 27 E N -0.720 119.015 120.200 -0.774 0.000 2.153 27 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 27 E C 1.007 177.504 176.600 -0.173 0.000 0.988 27 E CA 1.163 57.310 56.400 -0.422 0.000 0.811 27 E CB 0.059 29.574 29.700 -0.309 0.000 0.746 27 E HN 0.398 nan 8.360 nan 0.000 0.466 28 E N 0.119 120.196 120.200 -0.205 0.000 2.106 28 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 28 E C 2.087 178.615 176.600 -0.120 0.000 0.984 28 E CA 0.590 56.926 56.400 -0.108 0.000 0.806 28 E CB -0.106 29.539 29.700 -0.092 0.000 0.750 28 E HN 0.039 nan 8.360 nan 0.000 0.458 29 V N 1.146 120.927 119.914 -0.223 0.000 2.343 29 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 29 V C 2.259 178.280 176.094 -0.122 0.000 1.051 29 V CA 1.837 64.032 62.300 -0.175 0.000 1.036 29 V CB -0.979 30.727 31.823 -0.194 0.000 0.654 29 V HN 0.344 nan 8.190 nan 0.000 0.451 30 A N -0.361 122.318 122.820 -0.234 0.000 1.908 30 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 30 A C 2.223 179.825 177.584 0.030 0.000 1.181 30 A CA 1.880 53.955 52.037 0.063 0.000 0.627 30 A CB -0.456 18.682 19.000 0.230 0.000 0.818 30 A HN 0.559 nan 8.150 nan 0.000 0.445 31 E N -0.270 119.954 120.200 0.040 0.000 2.110 31 E HA -0.129 4.220 4.350 -0.000 0.000 0.193 31 E C 2.348 178.949 176.600 0.001 0.000 0.988 31 E CA 1.147 57.565 56.400 0.031 0.000 0.804 31 E CB -0.460 29.288 29.700 0.079 0.000 0.745 31 E HN 0.604 nan 8.360 nan 0.000 0.458 32 A N 1.112 123.932 122.820 0.000 0.000 1.930 32 A HA -0.112 4.207 4.320 -0.000 0.000 0.217 32 A C 2.334 179.924 177.584 0.010 0.000 1.175 32 A CA 0.914 52.952 52.037 0.003 0.000 0.627 32 A CB -0.584 18.417 19.000 0.001 0.000 0.815 32 A HN 0.139 nan 8.150 nan 0.000 0.443 33 L N -0.816 120.416 121.223 0.015 0.000 2.056 33 L HA -0.131 4.208 4.340 -0.000 0.000 0.207 33 L C 3.051 179.920 176.870 -0.002 0.000 1.078 33 L CA 0.947 55.794 54.840 0.013 0.000 0.749 33 L CB -0.448 41.627 42.059 0.025 0.000 0.901 33 L HN 0.408 nan 8.230 nan 0.000 0.433 34 A N -0.467 122.344 122.820 -0.015 0.000 1.978 34 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 34 A C 2.131 179.690 177.584 -0.042 0.000 1.170 34 A CA 1.470 53.480 52.037 -0.045 0.000 0.636 34 A CB -0.219 18.718 19.000 -0.105 0.000 0.810 34 A HN 0.195 nan 8.150 nan 0.000 0.448 35 K N 0.251 120.636 120.400 -0.026 0.000 2.404 35 K HA 0.026 4.346 4.320 -0.000 0.000 0.194 35 K C -0.284 176.315 176.600 -0.001 0.000 1.023 35 K CA -0.007 56.268 56.287 -0.020 0.000 1.094 35 K CB -0.083 32.407 32.500 -0.017 0.000 0.841 35 K HN 0.373 nan 8.250 nan 0.000 0.523 36 D N 2.156 122.567 120.400 0.019 0.000 2.359 36 D HA -0.018 4.622 4.640 -0.000 0.000 0.250 36 D C 0.507 176.835 176.300 0.045 0.000 1.264 36 D CA 0.247 54.279 54.000 0.053 0.000 0.911 36 D CB 0.801 41.667 40.800 0.111 0.000 1.056 36 D HN 0.120 nan 8.370 nan 0.000 0.499 37 T N 0.664 115.219 114.554 0.002 0.000 3.163 37 T HA 0.164 4.514 4.350 -0.000 0.000 0.252 37 T C 1.484 176.127 174.700 -0.096 0.000 1.056 37 T CA -0.278 61.806 62.100 -0.028 0.000 0.947 37 T CB 0.065 68.914 68.868 -0.031 0.000 1.016 37 T HN 0.241 nan 8.240 nan 0.000 0.554 38 R N 0.041 120.444 120.500 -0.161 0.000 2.148 38 R HA 0.168 4.507 4.340 -0.000 0.000 0.227 38 R C 0.368 176.224 176.300 -0.740 0.000 1.103 38 R CA 1.138 56.950 56.100 -0.480 0.000 0.983 38 R CB -0.173 29.739 30.300 -0.647 0.000 0.874 38 R HN 0.479 nan 8.270 nan 0.000 0.451 39 F N -1.404 118.532 119.950 -0.023 0.000 2.825 39 F HA 0.310 4.837 4.527 -0.000 0.000 0.322 39 F C 0.041 175.818 175.800 -0.038 0.000 1.127 39 F CA -0.477 57.506 58.000 -0.029 0.000 1.164 39 F CB 1.162 40.130 39.000 -0.053 0.000 1.101 39 F HN -0.244 nan 8.300 nan 0.000 0.529 40 S N 0.071 115.816 115.700 0.076 0.000 2.540 40 S HA 0.438 4.907 4.470 -0.000 0.000 0.275 40 S C -2.264 172.342 174.600 0.010 0.000 1.123 40 S CA -1.296 56.930 58.200 0.043 0.000 0.907 40 S CB 1.696 64.915 63.200 0.032 0.000 1.081 40 S HN -0.177 nan 8.310 nan 0.000 0.476 41 P HA 0.072 nan 4.420 nan 0.000 0.219 41 P C -0.245 177.049 177.300 -0.010 0.000 1.150 41 P CA 1.105 64.204 63.100 -0.001 0.000 0.814 41 P CB 0.195 31.900 31.700 0.009 0.000 0.787 42 Q N -2.038 117.756 119.800 -0.010 0.000 2.501 42 Q HA 0.420 4.760 4.340 -0.000 0.000 0.288 42 Q C -2.821 173.164 176.000 -0.026 0.000 1.051 42 Q CA -2.412 53.379 55.803 -0.019 0.000 0.788 42 Q CB 0.815 29.541 28.738 -0.020 0.000 1.469 42 Q HN -0.115 nan 8.270 nan 0.000 0.416 43 P HA 0.257 nan 4.420 nan 0.000 0.271 43 P C -0.496 176.757 177.300 -0.078 0.000 1.218 43 P CA 0.080 63.151 63.100 -0.048 0.000 0.780 43 P CB 0.476 32.148 31.700 -0.046 0.000 0.901 44 I N 1.375 121.879 120.570 -0.109 0.000 2.339 44 I HA 0.225 4.395 4.170 -0.000 0.000 0.290 44 I C 0.836 176.789 176.117 -0.273 0.000 0.994 44 I CA -0.707 60.472 61.300 -0.200 0.000 1.191 44 I CB 1.195 39.064 38.000 -0.218 0.000 1.343 44 I HN 0.333 nan 8.210 nan 0.000 0.458 45 E N 7.688 127.703 120.200 -0.309 0.000 2.180 45 E HA 0.246 4.595 4.350 -0.000 0.000 0.283 45 E C -0.987 175.283 176.600 -0.551 0.000 1.061 45 E CA -0.595 55.627 56.400 -0.295 0.000 0.861 45 E CB 0.796 30.393 29.700 -0.172 0.000 1.056 45 E HN 0.560 nan 8.360 nan 0.000 0.407 46 L N 5.969 126.915 121.223 -0.462 0.000 2.363 46 L HA 0.136 4.476 4.340 -0.000 0.000 0.286 46 L C 0.929 177.697 176.870 -0.170 0.000 1.106 46 L CA -0.407 54.072 54.840 -0.601 0.000 0.859 46 L CB 0.045 41.680 42.059 -0.707 0.000 1.223 46 L HN 0.624 nan 8.230 nan 0.000 0.446 47 T N -2.033 112.517 114.554 -0.006 0.000 2.824 47 T HA 0.099 4.448 4.350 -0.000 0.000 0.277 47 T C 1.056 175.984 174.700 0.380 0.000 0.975 47 T CA -0.543 61.702 62.100 0.241 0.000 0.966 47 T CB 1.493 70.516 68.868 0.258 0.000 1.054 47 T HN 0.580 nan 8.240 nan 0.000 0.533 48 E N 0.309 120.718 120.200 0.348 0.000 2.130 48 E HA -0.217 4.133 4.350 -0.000 0.000 0.196 48 E C 1.896 178.692 176.600 0.326 0.000 0.998 48 E CA 1.960 58.577 56.400 0.363 0.000 0.806 48 E CB -0.369 29.463 29.700 0.221 0.000 0.738 48 E HN 0.794 nan 8.360 nan 0.000 0.459 49 E N -0.994 119.344 120.200 0.230 0.000 2.077 49 E HA -0.203 4.146 4.350 -0.000 0.000 0.193 49 E C 2.088 178.772 176.600 0.140 0.000 0.989 49 E CA 1.331 57.824 56.400 0.155 0.000 0.800 49 E CB -0.260 29.495 29.700 0.093 0.000 0.746 49 E HN 0.534 nan 8.360 nan 0.000 0.452 50 H N -0.565 118.542 119.070 0.061 0.000 2.319 50 H HA -0.155 4.400 4.556 -0.000 0.000 0.299 50 H C 1.644 177.071 175.328 0.166 0.000 1.092 50 H CA 1.800 57.854 56.048 0.011 0.000 1.302 50 H CB -0.299 29.270 29.762 -0.323 0.000 1.373 50 H HN 0.265 nan 8.280 nan 0.000 0.497 51 W N 1.375 122.876 121.300 0.335 0.000 2.381 51 W HA -0.103 4.557 4.660 -0.000 0.000 0.301 51 W C 2.357 179.038 176.519 0.270 0.000 1.205 51 W CA 0.735 58.252 57.345 0.286 0.000 1.285 51 W CB 0.026 29.615 29.460 0.215 0.000 1.133 51 W HN 0.077 nan 8.180 nan 0.000 0.521 52 K N -0.235 120.447 120.400 0.470 0.000 2.044 52 K HA -0.235 4.084 4.320 -0.000 0.000 0.210 52 K C 1.693 178.525 176.600 0.387 0.000 1.049 52 K CA 1.578 58.092 56.287 0.377 0.000 0.927 52 K CB -0.546 32.120 32.500 0.277 0.000 0.713 52 K HN 0.107 nan 8.250 nan 0.000 0.443 53 I N 1.155 121.936 120.570 0.351 0.000 2.202 53 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 53 I C 2.332 178.590 176.117 0.235 0.000 1.091 53 I CA 1.409 62.888 61.300 0.298 0.000 1.368 53 I CB -0.889 37.297 38.000 0.311 0.000 1.058 53 I HN 0.165 nan 8.210 nan 0.000 0.410 54 I N 0.460 121.186 120.570 0.260 0.000 2.179 54 I HA -0.300 3.869 4.170 -0.000 0.000 0.242 54 I C 2.802 179.035 176.117 0.194 0.000 1.088 54 I CA 1.299 62.711 61.300 0.187 0.000 1.357 54 I CB -0.363 37.801 38.000 0.273 0.000 1.051 54 I HN 0.148 nan 8.210 nan 0.000 0.409 55 R N -0.348 120.353 120.500 0.334 0.000 2.083 55 R HA -0.250 4.090 4.340 -0.000 0.000 0.237 55 R C 2.404 178.804 176.300 0.168 0.000 1.137 55 R CA 2.061 58.325 56.100 0.273 0.000 0.951 55 R CB -0.641 29.857 30.300 0.330 0.000 0.851 55 R HN 0.353 nan 8.270 nan 0.000 0.434 56 Y N 1.373 121.707 120.300 0.057 0.000 2.128 56 Y HA -0.223 4.326 4.550 -0.000 0.000 0.284 56 Y C 1.861 177.727 175.900 -0.056 0.000 1.154 56 Y CA 1.622 59.662 58.100 -0.100 0.000 1.149 56 Y CB -0.305 37.940 38.460 -0.360 0.000 0.976 56 Y HN -0.037 nan 8.280 nan 0.000 0.505 57 L N -0.136 121.032 121.223 -0.092 0.000 2.046 57 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 57 L C 2.709 179.478 176.870 -0.168 0.000 1.077 57 L CA 1.894 56.618 54.840 -0.193 0.000 0.747 57 L CB -0.551 41.424 42.059 -0.140 0.000 0.896 57 L HN 0.156 nan 8.230 nan 0.000 0.432 58 R N 0.179 120.573 120.500 -0.176 0.000 2.075 58 R HA -0.157 4.183 4.340 -0.000 0.000 0.232 58 R C 1.887 178.132 176.300 -0.091 0.000 1.126 58 R CA 1.651 57.624 56.100 -0.212 0.000 0.963 58 R CB -0.112 29.938 30.300 -0.418 0.000 0.858 58 R HN 0.256 nan 8.270 nan 0.000 0.435 59 D N -0.648 119.704 120.400 -0.080 0.000 2.144 59 D HA -0.182 4.457 4.640 -0.000 0.000 0.200 59 D C 1.502 177.736 176.300 -0.111 0.000 0.978 59 D CA 1.078 55.036 54.000 -0.070 0.000 0.833 59 D CB -0.308 40.469 40.800 -0.039 0.000 0.961 59 D HN 0.294 nan 8.370 nan 0.000 0.470 60 Y N 0.133 120.272 120.300 -0.269 0.000 2.145 60 Y HA -0.250 4.300 4.550 -0.000 0.000 0.286 60 Y C 2.207 178.058 175.900 -0.081 0.000 1.145 60 Y CA 1.366 59.357 58.100 -0.181 0.000 1.148 60 Y CB -0.362 37.859 38.460 -0.399 0.000 0.981 60 Y HN -0.100 nan 8.280 nan 0.000 0.507 61 F N 0.415 120.331 119.950 -0.057 0.000 2.095 61 F HA -0.278 4.249 4.527 -0.000 0.000 0.298 61 F C 2.081 177.660 175.800 -0.368 0.000 1.104 61 F CA 1.932 59.812 58.000 -0.200 0.000 1.232 61 F CB -0.657 38.166 39.000 -0.295 0.000 0.987 61 F HN 0.034 nan 8.300 nan 0.000 0.475 62 I N 0.139 120.530 120.570 -0.298 0.000 2.264 62 I HA -0.332 3.837 4.170 -0.000 0.000 0.248 62 I C 2.488 178.355 176.117 -0.416 0.000 1.111 62 I CA 1.729 62.809 61.300 -0.368 0.000 1.382 62 I CB -0.452 37.496 38.000 -0.085 0.000 1.060 62 I HN 0.178 nan 8.210 nan 0.000 0.418 63 K N -0.008 120.107 120.400 -0.476 0.000 2.166 63 K HA -0.080 4.240 4.320 -0.000 0.000 0.201 63 K C 1.556 177.656 176.600 -0.833 0.000 1.052 63 K CA 1.152 57.031 56.287 -0.679 0.000 0.969 63 K CB 0.153 32.118 32.500 -0.891 0.000 0.761 63 K HN 0.267 nan 8.250 nan 0.000 0.459 64 Y N -1.354 118.629 120.300 -0.529 0.000 2.430 64 Y HA 0.247 4.796 4.550 -0.000 0.000 0.248 64 Y C 1.164 176.796 175.900 -0.446 0.000 1.108 64 Y CA 0.072 57.877 58.100 -0.491 0.000 1.264 64 Y CB 1.560 39.613 38.460 -0.678 0.000 1.172 64 Y HN 0.281 nan 8.280 nan 0.000 0.520 65 G N 0.918 109.375 108.800 -0.571 0.000 2.162 65 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.260 65 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.260 65 G C -0.298 174.281 174.900 -0.535 0.000 0.976 65 G CA 0.425 45.035 45.100 -0.817 0.000 0.655 65 G HN 0.292 nan 8.290 nan 0.000 0.533 66 V N -0.721 119.097 119.914 -0.160 0.000 3.178 66 V HA 0.836 4.956 4.120 -0.000 0.000 0.302 66 V C 0.191 176.484 176.094 0.331 0.000 1.262 66 V CA -0.031 62.365 62.300 0.160 0.000 1.030 66 V CB 1.984 33.855 31.823 0.080 0.000 1.074 66 V HN 1.646 nan 8.190 nan 0.000 0.438 67 A N 5.717 128.663 122.820 0.211 0.000 2.407 67 A HA 0.716 5.036 4.320 -0.000 0.000 0.248 67 A C -2.409 175.108 177.584 -0.112 0.000 1.082 67 A CA -1.010 51.061 52.037 0.056 0.000 0.785 67 A CB -0.032 18.942 19.000 -0.043 0.000 1.020 67 A HN 0.660 nan 8.150 nan 0.000 0.489 68 P HA 0.267 nan 4.420 nan 0.000 0.272 68 P C -2.627 174.486 177.300 -0.312 0.000 1.223 68 P CA -1.109 61.505 63.100 -0.810 0.000 0.784 68 P CB -0.551 30.451 31.700 -1.163 0.000 0.923 69 P HA -0.017 nan 4.420 nan 0.000 0.267 69 P C 1.216 178.466 177.300 -0.084 0.000 1.200 69 P CA 0.001 63.038 63.100 -0.106 0.000 0.772 69 P CB 0.246 31.902 31.700 -0.073 0.000 0.855 70 V N 2.263 122.151 119.914 -0.044 0.000 2.490 70 V HA -0.223 3.897 4.120 -0.000 0.000 0.250 70 V C 2.426 178.517 176.094 -0.006 0.000 1.061 70 V CA 1.801 64.090 62.300 -0.019 0.000 1.064 70 V CB -0.899 30.931 31.823 0.012 0.000 0.670 70 V HN 0.518 nan 8.190 nan 0.000 0.461 71 R N -0.029 120.465 120.500 -0.010 0.000 2.075 71 R HA -0.032 4.308 4.340 -0.000 0.000 0.232 71 R C 2.174 178.468 176.300 -0.010 0.000 1.126 71 R CA 1.705 57.803 56.100 -0.004 0.000 0.963 71 R CB -0.546 29.752 30.300 -0.004 0.000 0.858 71 R HN 0.397 nan 8.270 nan 0.000 0.435 72 M N -0.294 119.294 119.600 -0.019 0.000 2.080 72 M HA -0.196 4.283 4.480 -0.000 0.000 0.260 72 M C 1.946 178.238 176.300 -0.013 0.000 1.068 72 M CA 1.573 56.870 55.300 -0.004 0.000 1.109 72 M CB -0.475 32.109 32.600 -0.026 0.000 1.342 72 M HN 0.244 nan 8.290 nan 0.000 0.405 73 L N 0.284 121.503 121.223 -0.006 0.000 2.013 73 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 73 L C 2.150 178.978 176.870 -0.070 0.000 1.073 73 L CA 1.782 56.601 54.840 -0.034 0.000 0.753 73 L CB -0.825 41.248 42.059 0.024 0.000 0.890 73 L HN 0.060 nan 8.230 nan 0.000 0.432 74 V N -0.392 119.510 119.914 -0.020 0.000 2.427 74 V HA -0.275 3.844 4.120 -0.000 0.000 0.248 74 V C 2.574 178.648 176.094 -0.032 0.000 1.051 74 V CA 2.017 64.315 62.300 -0.004 0.000 1.048 74 V CB -0.699 31.137 31.823 0.022 0.000 0.666 74 V HN 0.476 nan 8.190 nan 0.000 0.456 75 K N -0.626 119.753 120.400 -0.036 0.000 2.211 75 K HA -0.196 4.124 4.320 -0.000 0.000 0.203 75 K C 2.141 178.698 176.600 -0.071 0.000 1.050 75 K CA 1.551 57.815 56.287 -0.039 0.000 0.945 75 K CB -0.241 32.251 32.500 -0.014 0.000 0.732 75 K HN 0.609 nan 8.250 nan 0.000 0.451 76 H N -0.027 118.900 119.070 -0.238 0.000 2.428 76 H HA -0.068 4.488 4.556 -0.000 0.000 0.296 76 H C 2.142 177.332 175.328 -0.230 0.000 1.062 76 H CA 1.404 57.249 56.048 -0.337 0.000 1.350 76 H CB -0.224 29.007 29.762 -0.884 0.000 1.403 76 H HN 0.227 nan 8.280 nan 0.000 0.533 77 c N 0.884 119.378 118.600 -0.176 0.000 2.432 77 c HA -0.073 4.497 4.570 -0.000 0.000 0.277 77 c C 2.530 176.534 174.090 -0.143 0.000 1.249 77 c CA 1.316 57.574 56.329 -0.119 0.000 1.725 77 c CB -0.880 41.628 42.510 -0.003 0.000 2.028 77 c HN 0.615 nan 8.230 nan 0.000 0.477 78 K N 0.406 120.734 120.400 -0.120 0.000 2.063 78 K HA -0.220 4.100 4.320 -0.000 0.000 0.208 78 K C 2.124 178.647 176.600 -0.129 0.000 1.048 78 K CA 1.961 58.182 56.287 -0.111 0.000 0.928 78 K CB -0.216 32.237 32.500 -0.078 0.000 0.713 78 K HN 0.466 nan 8.250 nan 0.000 0.442 79 K N 0.956 121.256 120.400 -0.168 0.000 2.062 79 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 79 K C 1.459 177.943 176.600 -0.193 0.000 1.051 79 K CA 1.368 57.554 56.287 -0.168 0.000 0.941 79 K CB 0.363 32.757 32.500 -0.176 0.000 0.719 79 K HN 0.002 nan 8.250 nan 0.000 0.440 80 E N -0.911 119.114 120.200 -0.292 0.000 2.514 80 E HA 0.078 4.428 4.350 -0.000 0.000 0.215 80 E C 1.417 177.941 176.600 -0.126 0.000 0.946 80 E CA 0.251 56.511 56.400 -0.232 0.000 1.038 80 E CB 1.037 30.511 29.700 -0.377 0.000 1.069 80 E HN 0.117 nan 8.360 nan 0.000 0.503 81 V N 1.204 121.044 119.914 -0.123 0.000 2.784 81 V HA 0.178 4.297 4.120 -0.000 0.000 0.231 81 V C 0.658 176.700 176.094 -0.087 0.000 1.128 81 V CA 0.594 62.861 62.300 -0.056 0.000 1.178 81 V CB 0.285 32.102 31.823 -0.010 0.000 0.943 81 V HN 0.143 nan 8.190 nan 0.000 0.500 82 R N 0.481 120.895 120.500 -0.143 0.000 2.566 82 R HA 0.371 4.711 4.340 -0.000 0.000 0.271 82 R C -2.745 173.458 176.300 -0.163 0.000 1.071 82 R CA -1.451 54.546 56.100 -0.172 0.000 0.915 82 R CB 1.416 31.554 30.300 -0.271 0.000 1.228 82 R HN 0.002 nan 8.270 nan 0.000 0.449 83 P HA -0.161 nan 4.420 nan 0.000 0.222 83 P C 0.013 177.254 177.300 -0.098 0.000 1.147 83 P CA 1.242 64.283 63.100 -0.098 0.000 0.790 83 P CB 0.121 31.777 31.700 -0.074 0.000 0.780 84 D N -1.400 118.925 120.400 -0.125 0.000 2.342 84 D HA -0.016 4.624 4.640 -0.000 0.000 0.221 84 D C 0.278 176.498 176.300 -0.134 0.000 1.101 84 D CA -0.695 53.239 54.000 -0.110 0.000 0.837 84 D CB -1.597 39.142 40.800 -0.101 0.000 0.938 84 D HN -0.003 nan 8.370 nan 0.000 0.508 85 c N 2.380 120.879 118.600 -0.168 0.000 2.611 85 c HA 0.301 4.870 4.570 -0.000 0.000 0.416 85 c C 0.312 174.394 174.090 -0.014 0.000 1.366 85 c CA -0.235 56.013 56.329 -0.134 0.000 1.761 85 c CB -1.328 41.123 42.510 -0.098 0.000 2.619 85 c HN 0.642 nan 8.230 nan 0.000 0.606 86 N N 3.489 122.233 118.700 0.074 0.000 3.102 86 N HA 0.346 5.086 4.740 -0.000 0.000 0.299 86 N C 0.079 175.675 175.510 0.143 0.000 1.482 86 N CA -0.963 52.137 53.050 0.084 0.000 0.785 86 N CB 0.103 38.627 38.487 0.061 0.000 1.680 86 N HN 0.356 nan 8.380 nan 0.000 0.594 87 L N -0.585 120.712 121.223 0.124 0.000 2.079 87 L HA -0.063 4.277 4.340 -0.000 0.000 0.210 87 L C 2.110 179.134 176.870 0.256 0.000 1.081 87 L CA 2.021 56.969 54.840 0.180 0.000 0.752 87 L CB -1.064 41.083 42.059 0.147 0.000 0.896 87 L HN 0.825 nan 8.230 nan 0.000 0.433 88 Q N -1.637 118.263 119.800 0.168 0.000 2.124 88 Q HA -0.272 4.067 4.340 -0.000 0.000 0.202 88 Q C 2.129 178.243 176.000 0.189 0.000 0.977 88 Q CA 1.813 57.705 55.803 0.149 0.000 0.850 88 Q CB -0.691 28.086 28.738 0.065 0.000 0.901 88 Q HN 0.629 nan 8.270 nan 0.000 0.429 89 Y N 0.083 120.435 120.300 0.085 0.000 2.145 89 Y HA -0.182 4.367 4.550 -0.000 0.000 0.286 89 Y C 1.830 177.775 175.900 0.075 0.000 1.145 89 Y CA 1.817 59.951 58.100 0.057 0.000 1.148 89 Y CB -0.189 38.285 38.460 0.022 0.000 0.981 89 Y HN 0.150 nan 8.280 nan 0.000 0.507 90 I N -1.178 119.504 120.570 0.186 0.000 2.248 90 I HA -0.402 3.768 4.170 -0.000 0.000 0.248 90 I C 1.761 177.924 176.117 0.077 0.000 1.107 90 I CA 1.594 62.979 61.300 0.141 0.000 1.373 90 I CB -0.517 37.572 38.000 0.148 0.000 1.055 90 I HN 0.217 nan 8.210 nan 0.000 0.418 91 Y N 0.646 120.964 120.300 0.031 0.000 2.293 91 Y HA -0.225 4.325 4.550 -0.001 0.000 0.291 91 Y C 2.562 178.426 175.900 -0.061 0.000 1.137 91 Y CA 1.417 59.529 58.100 0.020 0.000 1.202 91 Y CB -0.328 38.143 38.460 0.018 0.000 0.990 91 Y HN 0.075 nan 8.280 nan 0.000 0.537 92 K N 0.386 120.763 120.400 -0.038 0.000 2.097 92 K HA -0.165 4.155 4.320 -0.000 0.000 0.206 92 K C 1.734 178.157 176.600 -0.296 0.000 1.049 92 K CA 1.340 57.510 56.287 -0.195 0.000 0.933 92 K CB -0.291 31.997 32.500 -0.354 0.000 0.717 92 K HN 0.321 nan 8.250 nan 0.000 0.442 93 L N -0.490 120.473 121.223 -0.435 0.000 2.131 93 L HA 0.009 4.349 4.340 -0.000 0.000 0.206 93 L C 0.259 176.735 176.870 -0.656 0.000 1.087 93 L CA 0.578 55.008 54.840 -0.682 0.000 0.767 93 L CB 0.142 41.627 42.059 -0.957 0.000 0.917 93 L HN 0.039 nan 8.230 nan 0.000 0.441 94 F N -1.139 118.739 119.950 -0.120 0.000 2.676 94 F HA 0.312 4.839 4.527 -0.000 0.000 0.371 94 F C -1.847 173.861 175.800 -0.153 0.000 1.141 94 F CA -1.660 56.273 58.000 -0.110 0.000 1.133 94 F CB 0.890 39.792 39.000 -0.165 0.000 1.376 94 F HN -0.263 nan 8.300 nan 0.000 0.491 95 P HA -0.173 nan 4.420 nan 0.000 0.219 95 P C 0.919 178.292 177.300 0.122 0.000 1.146 95 P CA 1.534 64.685 63.100 0.085 0.000 0.808 95 P CB 0.209 31.941 31.700 0.054 0.000 0.779 96 Q N -1.356 118.476 119.800 0.053 0.000 2.360 96 Q HA 0.315 4.655 4.340 -0.000 0.000 0.202 96 Q C 0.818 176.775 176.000 -0.071 0.000 0.915 96 Q CA 0.276 56.117 55.803 0.062 0.000 0.943 96 Q CB 0.288 29.059 28.738 0.055 0.000 1.064 96 Q HN 0.164 nan 8.270 nan 0.000 0.511 97 G N 1.416 109.964 108.800 -0.419 0.000 2.592 97 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.684 97 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.684 97 G C -2.531 172.095 174.900 -0.456 0.000 1.291 97 G CA -0.586 43.966 45.100 -0.913 0.000 0.891 97 G HN -0.075 nan 8.290 nan 0.000 0.544 98 P HA 0.097 nan 4.420 nan 0.000 0.225 98 P C 1.615 178.782 177.300 -0.222 0.000 1.156 98 P CA 2.381 65.292 63.100 -0.315 0.000 0.787 98 P CB 0.122 31.703 31.700 -0.198 0.000 0.802 99 A N 0.316 123.067 122.820 -0.115 0.000 1.887 99 A HA 0.003 4.323 4.320 -0.000 0.000 0.210 99 A C 2.299 179.944 177.584 0.101 0.000 1.221 99 A CA 1.300 53.333 52.037 -0.005 0.000 0.635 99 A CB -0.803 18.209 19.000 0.020 0.000 0.881 99 A HN 0.009 nan 8.150 nan 0.000 0.456 100 K N -0.112 120.330 120.400 0.071 0.000 2.217 100 K HA -0.054 4.266 4.320 -0.000 0.000 0.202 100 K C 0.850 177.397 176.600 -0.089 0.000 1.051 100 K CA 1.767 58.109 56.287 0.091 0.000 0.952 100 K CB -0.057 32.498 32.500 0.092 0.000 0.736 100 K HN 0.402 nan 8.250 nan 0.000 0.453 101 D N -1.205 119.134 120.400 -0.101 0.000 2.943 101 D HA 0.197 4.836 4.640 -0.000 0.000 0.282 101 D C 1.616 177.794 176.300 -0.203 0.000 1.148 101 D CA 1.238 55.191 54.000 -0.079 0.000 1.006 101 D CB -0.305 40.559 40.800 0.106 0.000 1.168 101 D HN 0.116 nan 8.370 nan 0.000 0.450 102 A N 0.558 123.070 122.820 -0.512 0.000 1.855 102 A HA -0.158 4.162 4.320 -0.000 0.000 0.215 102 A C 2.480 179.805 177.584 -0.432 0.000 1.191 102 A CA 1.541 53.018 52.037 -0.932 0.000 0.613 102 A CB -1.082 17.076 19.000 -1.404 0.000 0.829 102 A HN 0.378 nan 8.150 nan 0.000 0.442 103 C N -1.210 117.922 119.300 -0.279 0.000 2.429 103 C HA -0.066 4.394 4.460 -0.000 0.000 0.277 103 C C 2.792 177.727 174.990 -0.092 0.000 1.262 103 C CA 1.137 60.065 59.018 -0.152 0.000 1.733 103 C CB -1.365 26.346 27.740 -0.050 0.000 2.010 103 C HN 0.707 nan 8.230 nan 0.000 0.483 104 R N 0.782 121.192 120.500 -0.150 0.000 2.094 104 R HA -0.163 4.177 4.340 -0.000 0.000 0.239 104 R C 1.945 178.128 176.300 -0.196 0.000 1.137 104 R CA 1.950 57.778 56.100 -0.455 0.000 0.943 104 R CB -0.377 29.391 30.300 -0.887 0.000 0.850 104 R HN 0.510 nan 8.270 nan 0.000 0.433 105 I N 0.429 120.927 120.570 -0.121 0.000 2.394 105 I HA -0.167 4.002 4.170 -0.000 0.000 0.251 105 I C 2.220 178.466 176.117 0.214 0.000 1.136 105 I CA 1.054 62.379 61.300 0.042 0.000 1.425 105 I CB -0.209 37.826 38.000 0.058 0.000 1.079 105 I HN 0.285 nan 8.210 nan 0.000 0.425 106 A N 0.424 123.231 122.820 -0.021 0.000 2.239 106 A HA 0.208 4.527 4.320 -0.000 0.000 0.209 106 A C 1.892 179.041 177.584 -0.726 0.000 1.171 106 A CA 0.857 52.704 52.037 -0.316 0.000 0.768 106 A CB -0.816 17.977 19.000 -0.344 0.000 0.790 106 A HN 0.582 nan 8.150 nan 0.000 0.478 107 G N -1.869 106.794 108.800 -0.229 0.000 2.143 107 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.248 107 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.248 107 G C -0.091 174.724 174.900 -0.141 0.000 0.991 107 G CA 0.277 45.333 45.100 -0.073 0.000 0.689 107 G HN 0.341 nan 8.290 nan 0.000 0.522 108 L N 1.712 122.776 121.223 -0.265 0.000 2.453 108 L HA 0.509 4.849 4.340 -0.000 0.000 0.261 108 L C -1.060 175.701 176.870 -0.182 0.000 1.179 108 L CA -1.858 52.683 54.840 -0.497 0.000 0.813 108 L CB 0.223 41.936 42.059 -0.577 0.000 1.110 108 L HN -0.008 nan 8.230 nan 0.000 0.466 109 P HA 0.099 nan 4.420 nan 0.000 0.272 109 P C -1.302 175.723 177.300 -0.458 0.000 1.240 109 P CA -0.701 62.286 63.100 -0.188 0.000 0.791 109 P CB 0.225 31.857 31.700 -0.114 0.000 0.978 110 K N 2.041 121.979 120.400 -0.770 0.000 2.401 110 K HA 0.271 4.591 4.320 -0.000 0.000 0.278 110 K C -1.990 174.230 176.600 -0.633 0.000 1.018 110 K CA -1.463 53.989 56.287 -1.392 0.000 0.981 110 K CB -0.947 30.782 32.500 -1.285 0.000 0.933 110 K HN 0.314 nan 8.250 nan 0.000 0.477 111 P HA -0.030 nan 4.420 nan 0.000 0.268 111 P C -0.344 176.846 177.300 -0.183 0.000 1.205 111 P CA -0.220 62.732 63.100 -0.246 0.000 0.771 111 P CB 1.230 32.830 31.700 -0.167 0.000 0.858 112 T N 0.882 115.367 114.554 -0.115 0.000 3.023 112 T HA 0.209 4.559 4.350 -0.000 0.000 0.253 112 T C 1.028 175.696 174.700 -0.054 0.000 1.038 112 T CA 0.162 62.213 62.100 -0.082 0.000 0.962 112 T CB -0.251 68.580 68.868 -0.062 0.000 1.018 112 T HN 0.583 nan 8.240 nan 0.000 0.521 113 G N 0.454 109.224 108.800 -0.049 0.000 2.716 113 G HA2 0.210 4.170 3.960 -0.000 0.000 0.251 113 G HA3 0.210 4.170 3.960 -0.000 0.000 0.251 113 G C 0.256 175.140 174.900 -0.026 0.000 1.224 113 G CA -0.485 44.596 45.100 -0.032 0.000 0.891 113 G HN 0.471 nan 8.290 nan 0.000 0.561 114 C N -0.701 118.589 119.300 -0.017 0.000 2.676 114 C HA 0.461 4.920 4.460 -0.000 0.000 0.416 114 C C 0.977 175.962 174.990 -0.008 0.000 1.299 114 C CA -0.547 58.464 59.018 -0.011 0.000 2.048 114 C CB -0.053 27.683 27.740 -0.008 0.000 2.713 114 C HN 0.450 nan 8.230 nan 0.000 0.624 115 V N 0.000 119.912 119.914 -0.004 0.000 2.409 115 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 115 V CA 0.000 62.301 62.300 0.002 0.000 1.235 115 V CB 0.000 31.826 31.823 0.005 0.000 1.184 115 V HN 0.000 nan 8.190 nan 0.000 0.556