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 1u6l_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLQIVPYLIF NGNCREAFSC YHQHLGGTLE AXLPFGDSPE XXXXPADWKD DATA SEQUENCE KIXHARLVVG SFALXASDNH PAYPYEGIKG CSISLNVDSK AEAERLFNAL DATA SEQUENCE AEGGSVQXPL GPTFWAASFG XFTDRFGVAW XVNCEQD 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.586 174.600 -0.023 0.000 1.055 2 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 2 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 3 L N 2.547 123.760 121.223 -0.016 0.000 3.386 3 L HA -0.167 4.172 4.340 -0.001 0.000 0.594 3 L C -0.838 176.020 176.870 -0.021 0.000 1.013 3 L CA 0.677 55.508 54.840 -0.014 0.000 1.191 3 L CB -0.239 41.813 42.059 -0.012 0.000 1.210 3 L HN 0.696 nan 8.230 nan 0.000 0.684 4 Q N 5.816 125.607 119.800 -0.016 0.000 2.325 4 Q HA 0.496 4.836 4.340 -0.001 0.000 0.262 4 Q C -0.003 175.997 176.000 -0.001 0.000 0.968 4 Q CA -0.588 55.200 55.803 -0.024 0.000 0.877 4 Q CB 2.623 31.352 28.738 -0.016 0.000 1.253 4 Q HN 0.559 nan 8.270 nan 0.000 0.448 5 I N 1.000 121.572 120.570 0.003 0.000 2.354 5 I HA 0.539 4.708 4.170 -0.001 0.000 0.292 5 I C -1.274 174.880 176.117 0.061 0.000 0.989 5 I CA -0.643 60.677 61.300 0.034 0.000 1.188 5 I CB 1.277 39.298 38.000 0.036 0.000 1.342 5 I HN 0.238 nan 8.210 nan 0.000 0.457 6 V N 7.881 127.844 119.914 0.081 0.000 2.638 6 V HA 0.472 4.592 4.120 -0.001 0.000 0.306 6 V C -2.090 174.078 176.094 0.123 0.000 1.052 6 V CA -1.068 61.301 62.300 0.115 0.000 0.885 6 V CB 1.930 33.827 31.823 0.124 0.000 0.999 6 V HN 0.770 nan 8.190 nan 0.000 0.424 7 P HA 0.235 nan 4.420 nan 0.000 0.276 7 P C -1.386 176.004 177.300 0.150 0.000 1.235 7 P CA -0.089 63.068 63.100 0.095 0.000 0.772 7 P CB 0.299 32.012 31.700 0.022 0.000 0.871 8 Y N 3.077 123.402 120.300 0.043 0.000 2.331 8 Y HA 0.434 4.984 4.550 -0.001 0.000 0.338 8 Y C -0.410 175.518 175.900 0.046 0.000 0.976 8 Y CA -0.548 57.591 58.100 0.065 0.000 1.137 8 Y CB 0.798 39.287 38.460 0.049 0.000 1.172 8 Y HN 0.220 nan 8.280 nan 0.000 0.478 9 L N 6.390 127.549 121.223 -0.106 0.000 2.332 9 L HA 0.591 4.931 4.340 -0.001 0.000 0.269 9 L C -0.780 176.092 176.870 0.003 0.000 1.016 9 L CA -1.011 53.809 54.840 -0.033 0.000 0.809 9 L CB 1.943 43.969 42.059 -0.056 0.000 1.280 9 L HN 0.526 nan 8.230 nan 0.000 0.447 10 I N 1.173 121.716 120.570 -0.045 0.000 2.439 10 I HA 0.338 4.507 4.170 -0.001 0.000 0.285 10 I C -1.000 175.115 176.117 -0.002 0.000 1.021 10 I CA -0.268 61.097 61.300 0.109 0.000 1.091 10 I CB 1.424 39.553 38.000 0.214 0.000 1.242 10 I HN 0.297 nan 8.210 nan 0.000 0.439 11 F N 3.665 123.657 119.950 0.071 0.000 2.403 11 F HA 0.295 4.821 4.527 -0.001 0.000 0.326 11 F C 1.162 176.699 175.800 -0.438 0.000 1.081 11 F CA -0.847 57.122 58.000 -0.052 0.000 1.041 11 F CB 0.582 39.586 39.000 0.006 0.000 1.234 11 F HN 0.394 nan 8.300 nan 0.000 0.503 12 N N 0.386 118.760 118.700 -0.544 0.000 2.994 12 N HA 0.324 5.063 4.740 -0.001 0.000 0.306 12 N C 0.571 175.985 175.510 -0.161 0.000 1.348 12 N CA 0.496 53.145 53.050 -0.667 0.000 1.109 12 N CB -0.202 37.695 38.487 -0.983 0.000 1.415 12 N HN 0.966 nan 8.380 nan 0.000 0.529 13 G N 1.519 110.305 108.800 -0.024 0.000 2.255 13 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.196 13 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.196 13 G C 0.284 175.196 174.900 0.020 0.000 0.998 13 G CA -0.049 45.064 45.100 0.021 0.000 0.656 13 G HN 0.592 nan 8.290 nan 0.000 0.490 14 N N 0.424 119.146 118.700 0.038 0.000 2.235 14 N HA 0.201 4.940 4.740 -0.001 0.000 0.231 14 N C 1.519 176.830 175.510 -0.331 0.000 1.177 14 N CA 0.705 53.744 53.050 -0.019 0.000 0.874 14 N CB -0.604 37.995 38.487 0.187 0.000 1.097 14 N HN 0.488 nan 8.380 nan 0.000 0.518 15 C N 1.158 120.184 119.300 -0.456 0.000 2.393 15 C HA -0.098 4.362 4.460 -0.001 0.000 0.276 15 C C 2.708 177.303 174.990 -0.659 0.000 1.215 15 C CA 1.552 60.022 59.018 -0.913 0.000 1.743 15 C CB -0.815 26.591 27.740 -0.555 0.000 2.044 15 C HN 0.638 nan 8.230 nan 0.000 0.464 16 R N 0.518 120.777 120.500 -0.402 0.000 2.080 16 R HA -0.193 4.146 4.340 -0.001 0.000 0.236 16 R C 2.431 178.534 176.300 -0.328 0.000 1.137 16 R CA 2.285 58.202 56.100 -0.304 0.000 0.943 16 R CB -0.815 29.370 30.300 -0.192 0.000 0.846 16 R HN 0.730 nan 8.270 nan 0.000 0.431 17 E N -0.506 119.500 120.200 -0.323 0.000 2.130 17 E HA -0.227 4.123 4.350 -0.001 0.000 0.196 17 E C 1.738 177.872 176.600 -0.777 0.000 0.998 17 E CA 1.333 57.526 56.400 -0.346 0.000 0.806 17 E CB -0.068 29.561 29.700 -0.118 0.000 0.738 17 E HN 0.552 nan 8.360 nan 0.000 0.459 18 A N 0.057 122.144 122.820 -1.223 0.000 1.897 18 A HA -0.108 4.212 4.320 -0.001 0.000 0.215 18 A C 1.797 178.521 177.584 -1.433 0.000 1.181 18 A CA 0.805 51.680 52.037 -1.937 0.000 0.620 18 A CB -0.588 17.429 19.000 -1.639 0.000 0.821 18 A HN 0.242 nan 8.150 nan 0.000 0.443 19 F N 1.065 120.433 119.950 -0.970 0.000 2.325 19 F HA -0.109 4.418 4.527 -0.001 0.000 0.299 19 F C 2.928 178.518 175.800 -0.351 0.000 1.090 19 F CA 1.232 58.909 58.000 -0.537 0.000 1.392 19 F CB -0.315 38.488 39.000 -0.328 0.000 1.053 19 F HN 0.359 nan 8.300 nan 0.000 0.521 20 S N -1.407 114.158 115.700 -0.224 0.000 2.402 20 S HA -0.233 4.237 4.470 -0.001 0.000 0.229 20 S C 2.308 176.847 174.600 -0.101 0.000 1.021 20 S CA 1.225 59.361 58.200 -0.108 0.000 0.974 20 S CB -1.262 61.868 63.200 -0.117 0.000 0.800 20 S HN 0.507 nan 8.310 nan 0.000 0.484 21 C N 0.599 119.768 119.300 -0.218 0.000 2.500 21 C HA 0.155 4.614 4.460 -0.001 0.000 0.279 21 C C 2.305 177.367 174.990 0.120 0.000 1.288 21 C CA 0.554 59.549 59.018 -0.039 0.000 1.710 21 C CB -1.649 26.132 27.740 0.069 0.000 2.052 21 C HN 0.702 nan 8.230 nan 0.000 0.488 22 Y N -0.071 120.236 120.300 0.011 0.000 2.062 22 Y HA -0.342 4.207 4.550 -0.001 0.000 0.276 22 Y C 2.749 178.643 175.900 -0.010 0.000 1.189 22 Y CA 1.956 60.022 58.100 -0.057 0.000 1.130 22 Y CB -0.912 37.392 38.460 -0.261 0.000 0.959 22 Y HN 0.513 nan 8.280 nan 0.000 0.499 23 H N 0.599 119.676 119.070 0.011 0.000 2.265 23 H HA -0.242 4.314 4.556 -0.001 0.000 0.295 23 H C 2.295 177.583 175.328 -0.065 0.000 1.084 23 H CA 2.279 58.318 56.048 -0.016 0.000 1.261 23 H CB -0.595 29.147 29.762 -0.034 0.000 1.360 23 H HN 0.388 nan 8.280 nan 0.000 0.487 24 Q N -1.085 118.595 119.800 -0.199 0.000 2.197 24 Q HA -0.217 4.123 4.340 -0.001 0.000 0.207 24 Q C 1.217 176.955 176.000 -0.437 0.000 0.984 24 Q CA 1.886 57.432 55.803 -0.428 0.000 0.869 24 Q CB -0.013 28.401 28.738 -0.540 0.000 0.906 24 Q HN 0.677 nan 8.270 nan 0.000 0.426 25 H N -1.732 117.294 119.070 -0.074 0.000 2.729 25 H HA 0.108 4.663 4.556 -0.001 0.000 0.263 25 H C 1.124 176.403 175.328 -0.083 0.000 0.961 25 H CA 0.215 56.218 56.048 -0.075 0.000 1.217 25 H CB 0.823 30.544 29.762 -0.068 0.000 1.447 25 H HN 0.200 nan 8.280 nan 0.000 0.496 26 L N -0.356 120.889 121.223 0.037 0.000 2.515 26 L HA 0.254 4.594 4.340 -0.001 0.000 0.223 26 L C 1.294 178.161 176.870 -0.005 0.000 1.079 26 L CA 0.991 55.838 54.840 0.010 0.000 0.857 26 L CB 0.311 42.386 42.059 0.028 0.000 1.050 26 L HN 0.417 nan 8.230 nan 0.000 0.476 27 G N -0.853 107.906 108.800 -0.067 0.000 2.542 27 G HA2 0.238 4.198 3.960 -0.001 0.000 0.235 27 G HA3 0.238 4.198 3.960 -0.001 0.000 0.235 27 G C 0.477 175.395 174.900 0.030 0.000 1.286 27 G CA -0.510 44.538 45.100 -0.088 0.000 0.904 27 G HN 1.076 nan 8.290 nan 0.000 0.577 28 G N -2.938 105.909 108.800 0.078 0.000 2.741 28 G HA2 0.383 4.343 3.960 -0.001 0.000 0.222 28 G HA3 0.383 4.343 3.960 -0.001 0.000 0.222 28 G C -0.095 174.966 174.900 0.270 0.000 1.364 28 G CA 0.608 45.802 45.100 0.157 0.000 0.866 28 G HN 2.166 nan 8.290 nan 0.000 0.555 29 T N 0.235 114.909 114.554 0.200 0.000 2.824 29 T HA 0.556 4.905 4.350 -0.001 0.000 0.282 29 T C 0.215 174.913 174.700 -0.003 0.000 0.993 29 T CA -0.370 61.804 62.100 0.124 0.000 0.967 29 T CB 1.651 70.562 68.868 0.072 0.000 0.960 29 T HN 0.794 nan 8.240 nan 0.000 0.441 30 L N 4.146 125.236 121.223 -0.221 0.000 2.358 30 L HA 0.288 4.627 4.340 -0.001 0.000 0.274 30 L C 1.411 178.211 176.870 -0.116 0.000 1.136 30 L CA -0.163 54.535 54.840 -0.236 0.000 0.970 30 L CB -0.051 41.685 42.059 -0.539 0.000 1.314 30 L HN 0.750 nan 8.230 nan 0.000 0.427 31 E N 2.961 123.136 120.200 -0.042 0.000 2.409 31 E HA -0.004 4.345 4.350 -0.001 0.000 0.198 31 E C 0.442 177.026 176.600 -0.026 0.000 1.024 31 E CA 0.554 56.944 56.400 -0.016 0.000 0.861 31 E CB 0.220 29.933 29.700 0.021 0.000 0.788 31 E HN 0.696 nan 8.360 nan 0.000 0.521 35 P HA 0.422 nan 4.420 nan 0.000 0.277 35 P C 0.352 177.603 177.300 -0.082 0.000 1.240 35 P CA -0.203 62.827 63.100 -0.117 0.000 0.798 35 P CB 0.493 32.182 31.700 -0.019 0.000 0.979 36 F N 1.043 121.004 119.950 0.019 0.000 2.091 36 F HA -0.193 4.334 4.527 -0.000 0.000 0.299 36 F C 2.641 178.446 175.800 0.009 0.000 1.103 36 F CA 2.163 60.177 58.000 0.023 0.000 1.228 36 F CB -1.541 37.476 39.000 0.027 0.000 0.984 36 F HN 0.433 nan 8.300 nan 0.000 0.477 37 G N -0.086 108.839 108.800 0.209 0.000 2.624 37 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.221 37 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.221 37 G C 0.791 175.730 174.900 0.065 0.000 1.169 37 G CA 1.597 46.760 45.100 0.106 0.000 0.771 37 G HN 0.284 nan 8.290 nan 0.000 0.598 38 D N 0.245 120.670 120.400 0.042 0.000 2.519 38 D HA 0.276 4.916 4.640 -0.001 0.000 0.238 38 D C 1.037 177.348 176.300 0.017 0.000 1.192 38 D CA 0.429 54.441 54.000 0.020 0.000 0.835 38 D CB 0.219 41.020 40.800 0.003 0.000 0.975 38 D HN 0.417 nan 8.370 nan 0.000 0.490 39 S N -0.649 115.073 115.700 0.037 0.000 2.841 39 S HA 0.653 5.122 4.470 -0.001 0.000 0.318 39 S C -2.409 172.214 174.600 0.039 0.000 1.127 39 S CA -0.965 57.254 58.200 0.032 0.000 0.883 39 S CB 1.544 64.763 63.200 0.031 0.000 1.271 39 S HN -0.136 nan 8.310 nan 0.000 0.567 40 P HA 0.368 nan 4.420 nan 0.000 0.228 40 P C -0.472 176.857 177.300 0.048 0.000 1.764 40 P CA 0.067 63.185 63.100 0.031 0.000 0.929 40 P CB -1.073 30.638 31.700 0.018 0.000 1.675 47 A N 0.367 123.119 122.820 -0.113 0.000 6.604 47 A HA 0.261 4.580 4.320 -0.001 0.000 0.340 47 A C 0.256 177.797 177.584 -0.072 0.000 1.906 47 A CA 1.659 53.638 52.037 -0.096 0.000 0.916 47 A CB -1.944 16.986 19.000 -0.118 0.000 1.625 47 A HN 1.046 nan 8.150 nan 0.000 0.443 48 D N -0.211 120.158 120.400 -0.052 0.000 2.560 48 D HA 0.601 5.241 4.640 -0.001 0.000 0.277 48 D C 1.432 177.716 176.300 -0.027 0.000 1.194 48 D CA 0.751 54.733 54.000 -0.031 0.000 1.092 48 D CB -0.287 40.500 40.800 -0.022 0.000 1.169 48 D HN 2.500 nan 8.370 nan 0.000 0.607 49 W N 0.140 121.432 121.300 -0.012 0.000 4.381 49 W HA 0.237 4.897 4.660 -0.001 0.000 0.427 49 W C 0.651 177.167 176.519 -0.006 0.000 0.736 49 W CA 0.919 58.262 57.345 -0.003 0.000 0.921 49 W CB -1.248 28.211 29.460 -0.001 0.000 1.424 49 W HN 0.523 nan 8.180 nan 0.000 1.008 50 K N 2.077 122.477 120.400 -0.001 0.000 3.446 50 K HA 0.111 4.431 4.320 -0.001 0.000 0.168 50 K C -0.648 175.994 176.600 0.070 0.000 1.108 50 K CA -0.076 56.206 56.287 -0.007 0.000 0.738 50 K CB -0.198 32.249 32.500 -0.088 0.000 0.912 50 K HN 0.517 nan 8.250 nan 0.000 0.541 51 D N 1.603 122.069 120.400 0.110 0.000 3.071 51 D HA 0.085 4.725 4.640 -0.001 0.000 0.259 51 D C 0.568 176.965 176.300 0.162 0.000 1.331 51 D CA -0.265 53.841 54.000 0.177 0.000 0.861 51 D CB 0.546 41.409 40.800 0.106 0.000 1.059 51 D HN -0.028 nan 8.370 nan 0.000 0.486 52 K N 0.272 120.819 120.400 0.244 0.000 2.191 52 K HA 0.105 4.425 4.320 -0.001 0.000 0.244 52 K C 0.958 177.664 176.600 0.176 0.000 1.083 52 K CA -0.114 56.324 56.287 0.252 0.000 0.800 52 K CB 0.674 33.404 32.500 0.384 0.000 1.088 52 K HN 0.062 nan 8.250 nan 0.000 0.525 56 A N 4.316 126.469 122.820 -1.111 0.000 2.539 56 A HA 0.725 5.045 4.320 -0.001 0.000 0.296 56 A C -1.204 175.874 177.584 -0.845 0.000 1.073 56 A CA -0.782 50.717 52.037 -0.896 0.000 0.700 56 A CB 2.247 20.687 19.000 -0.934 0.000 1.296 56 A HN 0.705 nan 8.150 nan 0.000 0.405 57 R N 1.288 121.543 120.500 -0.408 0.000 2.510 57 R HA 0.552 4.891 4.340 -0.001 0.000 0.287 57 R C -2.406 173.931 176.300 0.062 0.000 1.084 57 R CA -0.604 55.425 56.100 -0.119 0.000 0.934 57 R CB 1.345 31.617 30.300 -0.046 0.000 1.201 57 R HN 0.666 nan 8.270 nan 0.000 0.431 58 L N 5.547 126.901 121.223 0.218 0.000 2.298 58 L HA 0.516 4.856 4.340 -0.001 0.000 0.284 58 L C -1.494 175.473 176.870 0.163 0.000 1.013 58 L CA -0.543 54.422 54.840 0.208 0.000 0.824 58 L CB 1.817 44.041 42.059 0.275 0.000 1.221 58 L HN 0.421 nan 8.230 nan 0.000 0.418 59 V N 5.684 125.677 119.914 0.131 0.000 2.555 59 V HA 0.657 4.777 4.120 -0.001 0.000 0.302 59 V C -0.707 175.472 176.094 0.141 0.000 1.038 59 V CA -0.606 61.772 62.300 0.130 0.000 0.887 59 V CB 2.186 34.068 31.823 0.097 0.000 0.991 59 V HN 0.483 nan 8.190 nan 0.000 0.434 60 V N 4.179 124.192 119.914 0.165 0.000 2.447 60 V HA 0.728 4.848 4.120 -0.001 0.000 0.292 60 V C 0.918 177.129 176.094 0.196 0.000 1.021 60 V CA 0.302 62.700 62.300 0.163 0.000 0.850 60 V CB 0.581 32.495 31.823 0.151 0.000 1.005 60 V HN 1.161 nan 8.190 nan 0.000 0.426 61 G N 5.141 114.030 108.800 0.148 0.000 2.692 61 G HA2 -0.376 3.583 3.960 -0.001 0.000 0.339 61 G HA3 -0.376 3.583 3.960 -0.001 0.000 0.339 61 G C 1.072 176.052 174.900 0.132 0.000 1.226 61 G CA 1.467 46.655 45.100 0.148 0.000 0.979 61 G HN 1.703 nan 8.290 nan 0.000 0.549 62 S N -0.268 115.528 115.700 0.160 0.000 2.603 62 S HA 0.629 5.099 4.470 -0.001 0.000 0.232 62 S C 0.400 174.861 174.600 -0.232 0.000 1.016 62 S CA -0.037 58.134 58.200 -0.048 0.000 0.976 62 S CB 0.249 63.359 63.200 -0.148 0.000 0.921 62 S HN 0.459 nan 8.310 nan 0.000 0.516 63 F N 2.135 122.115 119.950 0.050 0.000 2.411 63 F HA 0.825 5.351 4.527 -0.001 0.000 0.324 63 F C 0.555 176.395 175.800 0.067 0.000 1.086 63 F CA -0.881 57.152 58.000 0.056 0.000 1.028 63 F CB 1.246 40.279 39.000 0.055 0.000 1.284 63 F HN 0.208 nan 8.300 nan 0.000 0.501 64 A N 1.623 124.599 122.820 0.259 0.000 2.488 64 A HA 0.745 5.065 4.320 -0.001 0.000 0.298 64 A C -1.249 176.449 177.584 0.190 0.000 1.044 64 A CA -0.583 51.569 52.037 0.191 0.000 0.693 64 A CB 0.947 20.030 19.000 0.138 0.000 1.272 64 A HN 0.710 nan 8.150 nan 0.000 0.402 68 S N -0.316 115.260 115.700 -0.206 0.000 2.537 68 S HA 0.554 5.024 4.470 -0.001 0.000 0.271 68 S C -2.233 172.447 174.600 0.133 0.000 1.148 68 S CA -0.525 57.683 58.200 0.013 0.000 0.868 68 S CB 1.574 64.950 63.200 0.293 0.000 1.115 68 S HN 0.672 nan 8.310 nan 0.000 0.461 69 D N 2.830 123.308 120.400 0.130 0.000 2.312 69 D HA 0.144 4.784 4.640 -0.001 0.000 0.252 69 D C 0.317 176.797 176.300 0.301 0.000 1.150 69 D CA 0.098 54.230 54.000 0.221 0.000 0.870 69 D CB 0.629 41.575 40.800 0.243 0.000 1.153 69 D HN 0.629 nan 8.370 nan 0.000 0.457 70 N N 2.522 121.309 118.700 0.145 0.000 2.293 70 N HA -0.132 4.607 4.740 -0.001 0.000 0.253 70 N C -0.427 175.204 175.510 0.201 0.000 1.248 70 N CA 0.172 53.298 53.050 0.127 0.000 0.845 70 N CB 0.374 38.913 38.487 0.087 0.000 1.073 70 N HN 0.420 nan 8.380 nan 0.000 0.464 71 H N 3.501 122.683 119.070 0.187 0.000 2.975 71 H HA 0.050 4.606 4.556 -0.001 0.000 0.303 71 H C -1.163 174.212 175.328 0.078 0.000 1.023 71 H CA -1.597 54.504 56.048 0.088 0.000 1.473 71 H CB 0.757 30.666 29.762 0.245 0.000 1.498 71 H HN 0.571 nan 8.280 nan 0.000 0.549 72 P HA -0.106 nan 4.420 nan 0.000 0.242 72 P C 0.732 178.062 177.300 0.050 0.000 1.198 72 P CA 0.634 63.769 63.100 0.059 0.000 0.756 72 P CB 0.069 31.760 31.700 -0.015 0.000 0.911 73 A N -1.619 121.237 122.820 0.059 0.000 2.251 73 A HA 0.095 4.414 4.320 -0.001 0.000 0.209 73 A C 0.133 177.551 177.584 -0.277 0.000 1.187 73 A CA 0.219 52.172 52.037 -0.140 0.000 0.823 73 A CB -0.560 18.279 19.000 -0.269 0.000 0.846 73 A HN 0.138 nan 8.150 nan 0.000 0.486 74 Y N 0.199 120.559 120.300 0.101 0.000 2.391 74 Y HA 0.432 4.982 4.550 -0.000 0.000 0.341 74 Y C -2.221 173.741 175.900 0.105 0.000 0.965 74 Y CA -2.800 55.357 58.100 0.095 0.000 1.067 74 Y CB 1.362 39.882 38.460 0.101 0.000 1.199 74 Y HN 0.039 nan 8.280 nan 0.000 0.450 75 P HA -0.110 nan 4.420 nan 0.000 0.269 75 P C -1.230 176.206 177.300 0.226 0.000 1.211 75 P CA 0.235 63.437 63.100 0.171 0.000 0.781 75 P CB 0.869 32.635 31.700 0.109 0.000 0.877 76 Y N 0.977 121.322 120.300 0.075 0.000 2.328 76 Y HA 0.388 4.938 4.550 -0.001 0.000 0.336 76 Y C -0.160 175.767 175.900 0.045 0.000 0.960 76 Y CA -0.821 57.318 58.100 0.065 0.000 1.134 76 Y CB 1.180 39.684 38.460 0.073 0.000 1.166 76 Y HN 0.264 nan 8.280 nan 0.000 0.464 77 E N 3.542 123.321 120.200 -0.702 0.000 2.227 77 E HA 0.453 4.802 4.350 -0.001 0.000 0.268 77 E C 0.072 175.874 176.600 -1.330 0.000 0.907 77 E CA -0.349 55.609 56.400 -0.737 0.000 0.786 77 E CB 1.879 31.377 29.700 -0.337 0.000 1.191 77 E HN 0.954 nan 8.360 nan 0.000 0.411 78 G N 2.267 110.553 108.800 -0.856 0.000 2.394 78 G HA2 0.147 4.106 3.960 -0.001 0.000 0.256 78 G HA3 0.147 4.106 3.960 -0.001 0.000 0.256 78 G C 0.030 174.750 174.900 -0.300 0.000 1.504 78 G CA -0.155 44.656 45.100 -0.482 0.000 1.051 78 G HN 0.479 nan 8.290 nan 0.000 0.550 79 I N -0.684 119.795 120.570 -0.152 0.000 2.404 79 I HA 0.463 4.633 4.170 -0.001 0.000 0.293 79 I C 0.491 176.533 176.117 -0.125 0.000 0.992 79 I CA -0.294 60.917 61.300 -0.147 0.000 1.149 79 I CB 2.463 40.361 38.000 -0.170 0.000 1.315 79 I HN 0.364 nan 8.210 nan 0.000 0.446 80 K N 2.912 123.243 120.400 -0.115 0.000 2.625 80 K HA 0.288 4.608 4.320 -0.001 0.000 0.202 80 K C 1.749 178.302 176.600 -0.079 0.000 1.412 80 K CA 0.568 56.800 56.287 -0.091 0.000 0.989 80 K CB -0.409 32.041 32.500 -0.084 0.000 1.682 80 K HN 0.628 nan 8.250 nan 0.000 0.496 81 G N 0.504 109.260 108.800 -0.073 0.000 2.498 81 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.219 81 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.219 81 G C 0.663 175.526 174.900 -0.062 0.000 1.119 81 G CA 1.157 46.221 45.100 -0.059 0.000 0.766 81 G HN 0.470 nan 8.290 nan 0.000 0.552 82 C N -1.520 117.731 119.300 -0.082 0.000 3.285 82 C HA 0.911 5.370 4.460 -0.001 0.000 0.320 82 C C -0.228 174.680 174.990 -0.137 0.000 1.411 82 C CA -0.538 58.425 59.018 -0.091 0.000 1.429 82 C CB 1.715 29.408 27.740 -0.079 0.000 1.812 82 C HN 0.365 nan 8.230 nan 0.000 0.454 83 S N 0.103 115.715 115.700 -0.146 0.000 2.595 83 S HA 0.769 5.238 4.470 -0.001 0.000 0.281 83 S C -1.344 173.113 174.600 -0.239 0.000 1.117 83 S CA -0.531 57.533 58.200 -0.228 0.000 0.873 83 S CB 1.202 64.284 63.200 -0.198 0.000 1.108 83 S HN 0.680 nan 8.310 nan 0.000 0.477 84 I N 2.605 122.936 120.570 -0.399 0.000 2.291 84 I HA 0.383 4.552 4.170 -0.001 0.000 0.290 84 I C 0.667 176.733 176.117 -0.086 0.000 1.050 84 I CA -0.412 60.694 61.300 -0.324 0.000 1.245 84 I CB 0.539 38.157 38.000 -0.637 0.000 1.405 84 I HN 0.815 nan 8.210 nan 0.000 0.478 85 S N 7.581 123.267 115.700 -0.023 0.000 2.545 85 S HA 0.586 5.055 4.470 -0.001 0.000 0.275 85 S C -0.368 174.268 174.600 0.059 0.000 1.299 85 S CA -0.535 57.690 58.200 0.042 0.000 1.048 85 S CB 0.318 63.553 63.200 0.057 0.000 0.938 85 S HN 0.439 nan 8.310 nan 0.000 0.496 86 L N 5.524 126.792 121.223 0.076 0.000 2.301 86 L HA 0.422 4.761 4.340 -0.001 0.000 0.278 86 L C 0.033 176.912 176.870 0.015 0.000 1.022 86 L CA -0.498 54.359 54.840 0.027 0.000 0.854 86 L CB 0.830 42.905 42.059 0.026 0.000 1.226 86 L HN 0.681 nan 8.230 nan 0.000 0.429 87 N N 3.308 121.996 118.700 -0.021 0.000 2.401 87 N HA 0.235 4.975 4.740 -0.001 0.000 0.255 87 N C -0.765 174.729 175.510 -0.027 0.000 1.110 87 N CA -0.163 52.888 53.050 0.002 0.000 0.949 87 N CB 2.632 41.117 38.487 -0.004 0.000 1.110 87 N HN 0.211 nan 8.380 nan 0.000 0.490 88 V N 1.014 120.930 119.914 0.002 0.000 2.769 88 V HA 0.288 4.407 4.120 -0.001 0.000 0.312 88 V C 0.863 176.962 176.094 0.009 0.000 1.058 88 V CA -0.101 62.197 62.300 -0.003 0.000 0.952 88 V CB 1.667 33.491 31.823 0.001 0.000 1.019 88 V HN 0.778 nan 8.190 nan 0.000 0.445 89 D N 1.854 122.257 120.400 0.006 0.000 2.328 89 D HA 0.367 5.006 4.640 -0.001 0.000 0.226 89 D C 0.461 176.765 176.300 0.007 0.000 1.066 89 D CA 0.841 54.847 54.000 0.011 0.000 0.861 89 D CB 0.265 41.072 40.800 0.012 0.000 0.912 89 D HN 0.887 nan 8.370 nan 0.000 0.521 90 S N -2.623 113.079 115.700 0.003 0.000 2.552 90 S HA 0.363 4.833 4.470 -0.001 0.000 0.272 90 S C 0.319 174.915 174.600 -0.008 0.000 1.150 90 S CA -0.662 57.537 58.200 -0.002 0.000 0.849 90 S CB 1.757 64.955 63.200 -0.003 0.000 1.113 90 S HN 0.038 nan 8.310 nan 0.000 0.458 91 K N 0.678 121.068 120.400 -0.015 0.000 2.148 91 K HA 0.006 4.325 4.320 -0.001 0.000 0.204 91 K C 2.212 178.796 176.600 -0.027 0.000 1.050 91 K CA 1.262 57.533 56.287 -0.026 0.000 0.942 91 K CB -0.457 32.021 32.500 -0.035 0.000 0.724 91 K HN 0.714 nan 8.250 nan 0.000 0.446 92 A N 1.355 124.163 122.820 -0.021 0.000 1.930 92 A HA -0.146 4.173 4.320 -0.001 0.000 0.217 92 A C 2.102 179.676 177.584 -0.017 0.000 1.175 92 A CA 1.501 53.525 52.037 -0.021 0.000 0.627 92 A CB -0.298 18.692 19.000 -0.017 0.000 0.815 92 A HN 0.143 nan 8.150 nan 0.000 0.443 93 E N -0.883 119.309 120.200 -0.012 0.000 2.112 93 E HA 0.069 4.419 4.350 -0.001 0.000 0.190 93 E C 2.452 179.049 176.600 -0.004 0.000 0.979 93 E CA 0.846 57.241 56.400 -0.009 0.000 0.814 93 E CB -0.489 29.207 29.700 -0.007 0.000 0.762 93 E HN 0.776 nan 8.360 nan 0.000 0.460 94 A N 0.540 123.360 122.820 -0.000 0.000 1.933 94 A HA -0.209 4.110 4.320 -0.001 0.000 0.218 94 A C 2.150 179.751 177.584 0.029 0.000 1.175 94 A CA 1.888 53.936 52.037 0.018 0.000 0.628 94 A CB -0.481 18.524 19.000 0.008 0.000 0.814 94 A HN 0.446 nan 8.150 nan 0.000 0.444 95 E N -0.608 119.586 120.200 -0.010 0.000 2.072 95 E HA -0.192 4.158 4.350 -0.001 0.000 0.191 95 E C 2.311 178.918 176.600 0.012 0.000 0.985 95 E CA 0.981 57.371 56.400 -0.017 0.000 0.801 95 E CB -0.117 29.553 29.700 -0.051 0.000 0.750 95 E HN 0.585 nan 8.360 nan 0.000 0.452 96 R N 0.406 120.900 120.500 -0.010 0.000 2.081 96 R HA -0.136 4.204 4.340 -0.001 0.000 0.235 96 R C 2.336 178.600 176.300 -0.060 0.000 1.131 96 R CA 1.151 57.235 56.100 -0.027 0.000 0.960 96 R CB -0.181 30.107 30.300 -0.019 0.000 0.856 96 R HN 0.227 nan 8.270 nan 0.000 0.436 97 L N -0.320 120.874 121.223 -0.047 0.000 2.056 97 L HA -0.136 4.203 4.340 -0.001 0.000 0.207 97 L C 2.392 179.180 176.870 -0.137 0.000 1.078 97 L CA 1.090 55.865 54.840 -0.109 0.000 0.749 97 L CB -0.526 41.486 42.059 -0.077 0.000 0.901 97 L HN 0.198 nan 8.230 nan 0.000 0.433 98 F N 1.313 121.157 119.950 -0.176 0.000 2.134 98 F HA -0.235 4.291 4.527 -0.001 0.000 0.299 98 F C 2.466 177.978 175.800 -0.480 0.000 1.097 98 F CA 1.594 59.438 58.000 -0.260 0.000 1.264 98 F CB -0.154 38.764 39.000 -0.137 0.000 1.001 98 F HN 0.122 nan 8.300 nan 0.000 0.479 99 N N 0.766 119.430 118.700 -0.060 0.000 2.142 99 N HA -0.149 4.591 4.740 -0.001 0.000 0.186 99 N C 2.032 177.349 175.510 -0.322 0.000 1.023 99 N CA 1.370 54.335 53.050 -0.143 0.000 0.852 99 N CB -0.817 37.641 38.487 -0.049 0.000 0.998 99 N HN 0.420 nan 8.380 nan 0.000 0.424 100 A N 1.830 124.429 122.820 -0.367 0.000 1.841 100 A HA -0.080 4.240 4.320 -0.001 0.000 0.216 100 A C 2.343 179.578 177.584 -0.583 0.000 1.199 100 A CA 1.161 52.864 52.037 -0.558 0.000 0.621 100 A CB -0.925 17.549 19.000 -0.877 0.000 0.835 100 A HN 0.222 nan 8.150 nan 0.000 0.445 101 L N -0.993 119.872 121.223 -0.596 0.000 2.291 101 L HA -0.061 4.278 4.340 -0.001 0.000 0.214 101 L C 2.872 179.442 176.870 -0.500 0.000 1.120 101 L CA 0.769 55.355 54.840 -0.424 0.000 0.799 101 L CB -0.542 41.254 42.059 -0.438 0.000 0.925 101 L HN 0.443 nan 8.230 nan 0.000 0.446 102 A N -0.246 121.973 122.820 -1.001 0.000 1.970 102 A HA -0.073 4.247 4.320 -0.001 0.000 0.216 102 A C 0.960 178.264 177.584 -0.468 0.000 1.170 102 A CA 0.155 51.561 52.037 -1.052 0.000 0.645 102 A CB -0.329 17.729 19.000 -1.570 0.000 0.816 102 A HN 0.353 nan 8.150 nan 0.000 0.447 103 E N -0.660 119.314 120.200 -0.376 0.000 2.729 103 E HA 0.257 4.606 4.350 -0.001 0.000 0.246 103 E C 1.134 177.629 176.600 -0.174 0.000 0.984 103 E CA 0.717 56.987 56.400 -0.217 0.000 0.951 103 E CB -0.132 29.464 29.700 -0.173 0.000 0.914 103 E HN 0.663 nan 8.360 nan 0.000 0.509 104 G N 2.174 110.893 108.800 -0.135 0.000 2.213 104 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.236 104 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.236 104 G C 0.541 175.373 174.900 -0.114 0.000 0.991 104 G CA -0.144 44.880 45.100 -0.126 0.000 0.629 104 G HN 0.812 nan 8.290 nan 0.000 0.517 105 G N -0.543 108.195 108.800 -0.103 0.000 3.341 105 G HA2 0.850 4.810 3.960 -0.001 0.000 0.177 105 G HA3 0.850 4.810 3.960 -0.001 0.000 0.177 105 G C 0.097 174.987 174.900 -0.017 0.000 1.236 105 G CA 0.834 45.909 45.100 -0.041 0.000 0.888 105 G HN 1.840 nan 8.290 nan 0.000 0.644 106 S N -2.072 113.647 115.700 0.031 0.000 2.570 106 S HA 0.600 5.069 4.470 -0.001 0.000 0.270 106 S C -1.685 172.975 174.600 0.100 0.000 1.149 106 S CA -0.590 57.639 58.200 0.047 0.000 0.837 106 S CB 1.792 65.025 63.200 0.055 0.000 1.124 106 S HN 0.757 nan 8.310 nan 0.000 0.465 107 V N 2.865 122.847 119.914 0.114 0.000 2.384 107 V HA 0.516 4.635 4.120 -0.001 0.000 0.287 107 V C -0.236 175.967 176.094 0.182 0.000 1.020 107 V CA -0.435 61.982 62.300 0.195 0.000 0.850 107 V CB 1.214 33.174 31.823 0.228 0.000 0.987 107 V HN 0.932 nan 8.190 nan 0.000 0.436 111 L N 2.058 122.915 121.223 -0.610 0.000 2.667 111 L HA 0.415 4.754 4.340 -0.001 0.000 0.278 111 L C 0.567 177.247 176.870 -0.318 0.000 1.217 111 L CA 1.761 56.212 54.840 -0.648 0.000 0.935 111 L CB -0.441 40.934 42.059 -1.140 0.000 1.193 111 L HN 0.850 nan 8.230 nan 0.000 0.493 112 G N 5.552 114.236 108.800 -0.193 0.000 2.321 112 G HA2 0.269 4.228 3.960 -0.001 0.000 0.296 112 G HA3 0.269 4.228 3.960 -0.001 0.000 0.296 112 G C -3.241 171.575 174.900 -0.140 0.000 1.287 112 G CA -0.689 44.321 45.100 -0.150 0.000 0.846 112 G HN 0.407 nan 8.290 nan 0.000 0.508 113 P HA 0.465 nan 4.420 nan 0.000 0.281 113 P C -0.214 176.928 177.300 -0.264 0.000 1.249 113 P CA 0.101 63.081 63.100 -0.199 0.000 0.810 113 P CB 1.677 33.293 31.700 -0.140 0.000 1.008 114 T N -2.205 112.074 114.554 -0.459 0.000 2.804 114 T HA 0.434 4.783 4.350 -0.001 0.000 0.290 114 T C 0.825 175.242 174.700 -0.471 0.000 1.099 114 T CA -0.694 61.036 62.100 -0.616 0.000 1.011 114 T CB 0.460 68.331 68.868 -1.661 0.000 1.291 114 T HN 0.303 nan 8.240 nan 0.000 0.523 115 F N -0.834 118.971 119.950 -0.241 0.000 2.722 115 F HA 0.257 4.784 4.527 -0.001 0.000 0.298 115 F C 1.089 176.928 175.800 0.065 0.000 1.175 115 F CA -0.059 57.920 58.000 -0.034 0.000 1.462 115 F CB -0.492 38.556 39.000 0.081 0.000 1.111 115 F HN 0.725 nan 8.300 nan 0.000 0.592 116 W N 0.017 121.093 121.300 -0.373 0.000 2.340 116 W HA 0.746 5.405 4.660 -0.001 0.000 0.250 116 W C -0.305 176.099 176.519 -0.193 0.000 0.952 116 W CA -0.252 56.918 57.345 -0.293 0.000 1.219 116 W CB -0.378 28.741 29.460 -0.569 0.000 0.921 116 W HN 0.085 nan 8.180 nan 0.000 0.603 117 A N 0.675 123.054 122.820 -0.736 0.000 2.539 117 A HA 0.754 5.073 4.320 -0.001 0.000 0.296 117 A C 0.889 178.303 177.584 -0.285 0.000 1.073 117 A CA -0.185 51.621 52.037 -0.385 0.000 0.700 117 A CB 1.153 19.981 19.000 -0.287 0.000 1.296 117 A HN 0.527 nan 8.150 nan 0.000 0.405 118 A N 0.447 123.189 122.820 -0.130 0.000 1.930 118 A HA 0.380 4.699 4.320 -0.001 0.000 0.217 118 A C 0.904 178.424 177.584 -0.107 0.000 1.175 118 A CA 1.847 53.824 52.037 -0.100 0.000 0.627 118 A CB -0.247 18.723 19.000 -0.051 0.000 0.815 118 A HN 1.182 nan 8.150 nan 0.000 0.443 119 S N -1.843 113.809 115.700 -0.080 0.000 2.619 119 S HA 0.620 5.089 4.470 -0.001 0.000 0.280 119 S C -1.253 173.354 174.600 0.011 0.000 1.150 119 S CA -0.432 57.725 58.200 -0.072 0.000 0.978 119 S CB 1.404 64.560 63.200 -0.074 0.000 1.041 119 S HN 0.434 nan 8.310 nan 0.000 0.485 120 F N 1.487 121.332 119.950 -0.175 0.000 2.601 120 F HA 0.841 5.368 4.527 -0.001 0.000 0.309 120 F C -0.046 175.759 175.800 0.009 0.000 1.089 120 F CA 0.076 58.036 58.000 -0.066 0.000 0.940 120 F CB 1.589 40.494 39.000 -0.158 0.000 1.273 120 F HN 0.799 nan 8.300 nan 0.000 0.450 124 T N 1.561 116.293 114.554 0.298 0.000 2.823 124 T HA 0.507 4.857 4.350 -0.001 0.000 0.279 124 T C -0.895 174.045 174.700 0.399 0.000 0.998 124 T CA -0.469 61.785 62.100 0.257 0.000 0.994 124 T CB 1.303 70.249 68.868 0.130 0.000 0.960 124 T HN 0.769 nan 8.240 nan 0.000 0.448 125 D N 1.047 121.738 120.400 0.485 0.000 2.411 125 D HA 0.119 4.758 4.640 -0.001 0.000 0.251 125 D C 1.292 177.669 176.300 0.128 0.000 1.201 125 D CA -1.030 53.194 54.000 0.373 0.000 0.996 125 D CB 0.681 41.858 40.800 0.628 0.000 1.101 125 D HN 0.552 nan 8.370 nan 0.000 0.504 126 R N -0.343 120.054 120.500 -0.172 0.000 2.339 126 R HA 0.008 4.347 4.340 -0.001 0.000 0.199 126 R C 0.123 176.179 176.300 -0.407 0.000 1.018 126 R CA 0.571 56.470 56.100 -0.335 0.000 1.036 126 R CB -0.614 29.400 30.300 -0.476 0.000 0.899 126 R HN 0.399 nan 8.270 nan 0.000 0.473 127 F N 0.280 120.399 119.950 0.282 0.000 2.647 127 F HA 0.435 4.961 4.527 -0.001 0.000 0.300 127 F C 1.246 177.251 175.800 0.341 0.000 1.106 127 F CA 0.021 58.228 58.000 0.346 0.000 1.313 127 F CB 1.109 40.397 39.000 0.481 0.000 1.007 127 F HN 0.217 nan 8.300 nan 0.000 0.536 128 G N 0.624 109.619 108.800 0.325 0.000 2.132 128 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.234 128 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.234 128 G C -0.314 174.663 174.900 0.128 0.000 0.989 128 G CA -0.085 45.140 45.100 0.208 0.000 0.676 128 G HN 0.174 nan 8.290 nan 0.000 0.522 129 V N 1.053 121.083 119.914 0.193 0.000 2.370 129 V HA 0.741 4.860 4.120 -0.001 0.000 0.283 129 V C 0.799 176.774 176.094 -0.197 0.000 1.023 129 V CA -0.279 61.980 62.300 -0.068 0.000 0.857 129 V CB 1.501 33.286 31.823 -0.062 0.000 0.985 129 V HN 1.091 nan 8.190 nan 0.000 0.443 130 A N 5.775 128.408 122.820 -0.312 0.000 2.404 130 A HA 0.533 4.853 4.320 -0.001 0.000 0.273 130 A C -0.728 176.522 177.584 -0.557 0.000 1.144 130 A CA -0.144 51.713 52.037 -0.301 0.000 0.806 130 A CB 0.015 18.893 19.000 -0.202 0.000 1.080 130 A HN 0.807 nan 8.150 nan 0.000 0.509 134 N N 2.833 121.590 118.700 0.094 0.000 2.503 134 N HA 0.383 5.123 4.740 -0.001 0.000 0.287 134 N C -1.701 173.901 175.510 0.153 0.000 1.096 134 N CA -0.138 53.057 53.050 0.241 0.000 0.936 134 N CB 2.034 40.780 38.487 0.432 0.000 1.570 134 N HN 0.836 nan 8.380 nan 0.000 0.504 135 C N 4.583 123.952 119.300 0.115 0.000 2.344 135 C HA 0.463 4.923 4.460 -0.001 0.000 0.326 135 C C 1.365 176.383 174.990 0.047 0.000 1.201 135 C CA -0.362 58.694 59.018 0.063 0.000 1.410 135 C CB -0.091 27.665 27.740 0.027 0.000 2.070 135 C HN 0.846 nan 8.230 nan 0.000 0.445 136 E N 2.003 122.240 120.200 0.062 0.000 2.046 136 E HA -0.082 4.267 4.350 -0.001 0.000 0.190 136 E C 2.157 178.771 176.600 0.023 0.000 0.982 136 E CA 1.819 58.248 56.400 0.048 0.000 0.800 136 E CB 0.192 29.937 29.700 0.076 0.000 0.756 136 E HN 0.918 nan 8.360 nan 0.000 0.449 137 Q N 1.819 121.634 119.800 0.025 0.000 1.143 137 Q HA -0.057 4.282 4.340 -0.001 0.000 0.739 137 Q C 0.876 176.879 176.000 0.005 0.000 0.893 137 Q CA 1.625 57.438 55.803 0.017 0.000 0.896 137 Q CB -0.553 28.196 28.738 0.019 0.000 1.022 137 Q HN 0.401 nan 8.270 nan 0.000 0.286 138 D N 0.000 120.402 120.400 0.003 0.000 6.856 138 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 138 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 138 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 138 D HN 0.000 nan 8.370 nan 0.000 0.683