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 3nz2_1_A DATA FIRST_RESID 4 DATA SEQUENCE SELEKXLKGE HFDGASAEIE ALRSQAGRLK LEINQSLDEA ERYALQRELF DATA SEQUENCE GHLGHKSCVQ PPFHCEFGKT IRIGDHTFIN XNVVXLDGAP ITIGDHVLIG DATA SEQUENCE PSTQFYTASH SLDYRRRQAW ETICKPIVIE DDVWIGGNVV INQGVTIGAR DATA SEQUENCE SVVAANSVVN QDVPPDTLVG GTPARILRSL K 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.610 174.600 0.017 0.000 1.055 4 S CA 0.000 58.205 58.200 0.008 0.000 1.107 4 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 5 E N 0.269 120.488 120.200 0.032 0.000 2.072 5 E HA -0.048 4.303 4.350 0.001 0.000 0.191 5 E C 1.868 178.460 176.600 -0.014 0.000 0.985 5 E CA 1.299 57.738 56.400 0.065 0.000 0.801 5 E CB -0.505 29.260 29.700 0.107 0.000 0.750 5 E HN 0.572 nan 8.360 nan 0.000 0.452 6 L N 1.612 122.795 121.223 -0.065 0.000 2.046 6 L HA -0.172 4.169 4.340 0.001 0.000 0.208 6 L C 2.142 178.915 176.870 -0.162 0.000 1.077 6 L CA 1.868 56.612 54.840 -0.161 0.000 0.747 6 L CB -0.437 41.543 42.059 -0.130 0.000 0.896 6 L HN -0.073 nan 8.230 nan 0.000 0.432 7 E N 0.121 120.268 120.200 -0.089 0.000 2.072 7 E HA -0.110 4.241 4.350 0.001 0.000 0.191 7 E C 1.055 177.616 176.600 -0.065 0.000 0.985 7 E CA 0.962 57.319 56.400 -0.071 0.000 0.801 7 E CB -0.048 29.629 29.700 -0.037 0.000 0.750 7 E HN 0.469 nan 8.360 nan 0.000 0.452 11 K N 0.824 121.180 120.400 -0.073 0.000 2.438 11 K HA 0.437 4.758 4.320 0.001 0.000 0.205 11 K C 0.896 177.481 176.600 -0.025 0.000 1.033 11 K CA 0.570 56.833 56.287 -0.040 0.000 1.089 11 K CB 1.355 33.836 32.500 -0.032 0.000 0.857 11 K HN 0.270 nan 8.250 nan 0.000 0.522 12 G N 1.872 110.659 108.800 -0.021 0.000 2.142 12 G HA2 -0.188 3.773 3.960 0.001 0.000 0.225 12 G HA3 -0.188 3.773 3.960 0.001 0.000 0.225 12 G C -0.378 174.510 174.900 -0.020 0.000 1.015 12 G CA -0.139 44.955 45.100 -0.010 0.000 0.716 12 G HN 0.185 nan 8.290 nan 0.000 0.508 13 E N -0.056 120.152 120.200 0.013 0.000 2.249 13 E HA 0.458 4.809 4.350 0.001 0.000 0.263 13 E C 0.315 176.975 176.600 0.099 0.000 0.950 13 E CA -0.930 55.470 56.400 0.000 0.000 0.827 13 E CB 0.696 30.421 29.700 0.041 0.000 1.220 13 E HN 0.381 nan 8.360 nan 0.000 0.411 14 H N 0.639 119.800 119.070 0.152 0.000 2.822 14 H HA 0.210 4.766 4.556 0.002 0.000 0.373 14 H C 0.065 175.520 175.328 0.212 0.000 1.223 14 H CA 0.542 56.660 56.048 0.117 0.000 1.436 14 H CB 0.126 29.894 29.762 0.010 0.000 1.439 14 H HN 0.391 nan 8.280 nan 0.000 0.618 15 F N -1.371 118.692 119.950 0.189 0.000 2.719 15 F HA 0.221 4.749 4.527 0.002 0.000 0.309 15 F C -1.041 174.817 175.800 0.096 0.000 1.138 15 F CA -1.319 56.744 58.000 0.105 0.000 0.943 15 F CB 1.048 40.089 39.000 0.069 0.000 1.304 15 F HN 0.188 nan 8.300 nan 0.000 0.445 16 D N 1.204 121.736 120.400 0.220 0.000 2.380 16 D HA 0.314 4.955 4.640 0.001 0.000 0.230 16 D C 1.029 177.507 176.300 0.296 0.000 1.154 16 D CA 0.163 54.242 54.000 0.133 0.000 0.859 16 D CB 1.540 42.395 40.800 0.092 0.000 1.045 16 D HN 0.880 nan 8.370 nan 0.000 0.495 17 G N 2.609 111.576 108.800 0.278 0.000 2.598 17 G HA2 -0.044 3.917 3.960 0.001 0.000 0.215 17 G HA3 -0.044 3.917 3.960 0.001 0.000 0.215 17 G C 1.131 176.200 174.900 0.281 0.000 1.131 17 G CA 0.529 45.896 45.100 0.444 0.000 0.785 17 G HN 0.551 nan 8.290 nan 0.000 0.539 18 A N 0.004 122.928 122.820 0.174 0.000 2.251 18 A HA 0.486 4.807 4.320 0.001 0.000 0.209 18 A C 1.409 179.059 177.584 0.110 0.000 1.187 18 A CA 0.179 52.291 52.037 0.125 0.000 0.823 18 A CB -0.118 18.923 19.000 0.069 0.000 0.846 18 A HN 0.243 nan 8.150 nan 0.000 0.486 19 S N -0.338 115.439 115.700 0.130 0.000 2.549 19 S HA 0.383 4.854 4.470 0.001 0.000 0.283 19 S C 1.578 176.228 174.600 0.083 0.000 1.320 19 S CA 0.107 58.365 58.200 0.096 0.000 1.058 19 S CB 0.853 64.112 63.200 0.100 0.000 0.882 19 S HN 0.732 nan 8.310 nan 0.000 0.498 20 A N 4.309 127.164 122.820 0.060 0.000 1.948 20 A HA -0.153 4.168 4.320 0.001 0.000 0.220 20 A C 1.983 179.597 177.584 0.050 0.000 1.177 20 A CA 1.960 54.029 52.037 0.052 0.000 0.636 20 A CB -0.743 18.279 19.000 0.037 0.000 0.815 20 A HN 0.957 nan 8.150 nan 0.000 0.449 21 E N -0.530 119.692 120.200 0.036 0.000 2.051 21 E HA -0.173 4.178 4.350 0.001 0.000 0.192 21 E C 1.948 178.566 176.600 0.030 0.000 0.991 21 E CA 1.394 57.806 56.400 0.020 0.000 0.799 21 E CB -0.262 29.435 29.700 -0.006 0.000 0.748 21 E HN 0.730 nan 8.360 nan 0.000 0.449 22 I N 0.988 121.580 120.570 0.038 0.000 2.202 22 I HA -0.251 3.920 4.170 0.001 0.000 0.242 22 I C 2.267 178.508 176.117 0.207 0.000 1.091 22 I CA 1.172 62.511 61.300 0.065 0.000 1.368 22 I CB -0.293 37.749 38.000 0.069 0.000 1.058 22 I HN 0.097 nan 8.210 nan 0.000 0.410 23 E N 0.926 121.227 120.200 0.168 0.000 2.160 23 E HA -0.228 4.123 4.350 0.001 0.000 0.195 23 E C 2.306 178.980 176.600 0.123 0.000 0.991 23 E CA 1.192 57.684 56.400 0.153 0.000 0.810 23 E CB -0.128 29.639 29.700 0.110 0.000 0.742 23 E HN 0.528 nan 8.360 nan 0.000 0.466 24 A N 1.069 123.949 122.820 0.099 0.000 1.877 24 A HA -0.174 4.147 4.320 0.001 0.000 0.216 24 A C 2.112 179.755 177.584 0.099 0.000 1.186 24 A CA 1.020 53.103 52.037 0.077 0.000 0.620 24 A CB -0.496 18.535 19.000 0.053 0.000 0.822 24 A HN 0.198 nan 8.150 nan 0.000 0.443 25 L N -0.339 120.968 121.223 0.140 0.000 2.141 25 L HA -0.033 4.308 4.340 0.001 0.000 0.209 25 L C 2.426 179.440 176.870 0.239 0.000 1.094 25 L CA 2.121 57.073 54.840 0.188 0.000 0.763 25 L CB -0.642 41.538 42.059 0.200 0.000 0.908 25 L HN 0.514 nan 8.230 nan 0.000 0.437 26 R N -1.728 118.926 120.500 0.256 0.000 2.090 26 R HA -0.103 4.238 4.340 0.001 0.000 0.228 26 R C 2.460 178.780 176.300 0.033 0.000 1.110 26 R CA 1.419 57.571 56.100 0.086 0.000 0.973 26 R CB -0.310 30.029 30.300 0.066 0.000 0.869 26 R HN 0.333 nan 8.270 nan 0.000 0.440 27 S N -0.117 115.619 115.700 0.059 0.000 2.406 27 S HA -0.164 4.307 4.470 0.001 0.000 0.228 27 S C 1.881 176.496 174.600 0.025 0.000 1.020 27 S CA 1.217 59.438 58.200 0.035 0.000 0.965 27 S CB -0.111 63.113 63.200 0.040 0.000 0.798 27 S HN 0.559 nan 8.310 nan 0.000 0.488 28 Q N 0.375 120.196 119.800 0.034 0.000 2.079 28 Q HA -0.034 4.306 4.340 0.001 0.000 0.200 28 Q C 2.124 178.128 176.000 0.006 0.000 0.974 28 Q CA 1.476 57.291 55.803 0.019 0.000 0.840 28 Q CB -0.486 28.268 28.738 0.026 0.000 0.898 28 Q HN 0.616 nan 8.270 nan 0.000 0.430 29 A N 0.493 123.325 122.820 0.020 0.000 1.933 29 A HA -0.079 4.242 4.320 0.001 0.000 0.218 29 A C 2.270 179.851 177.584 -0.005 0.000 1.175 29 A CA 1.532 53.573 52.037 0.007 0.000 0.628 29 A CB -1.267 17.744 19.000 0.018 0.000 0.814 29 A HN 0.608 nan 8.150 nan 0.000 0.444 30 G N -0.290 108.505 108.800 -0.008 0.000 2.418 30 G HA2 -0.256 3.705 3.960 0.001 0.000 0.217 30 G HA3 -0.256 3.705 3.960 0.001 0.000 0.217 30 G C 1.742 176.642 174.900 -0.000 0.000 1.158 30 G CA 1.076 46.172 45.100 -0.005 0.000 0.771 30 G HN 0.628 nan 8.290 nan 0.000 0.545 31 R N 0.095 120.593 120.500 -0.004 0.000 2.075 31 R HA 0.096 4.437 4.340 0.001 0.000 0.232 31 R C 2.439 178.729 176.300 -0.017 0.000 1.126 31 R CA 1.068 57.164 56.100 -0.007 0.000 0.963 31 R CB -0.443 29.853 30.300 -0.007 0.000 0.858 31 R HN 0.379 nan 8.270 nan 0.000 0.435 32 L N 0.733 121.937 121.223 -0.031 0.000 2.056 32 L HA -0.113 4.228 4.340 0.001 0.000 0.207 32 L C 2.609 179.448 176.870 -0.053 0.000 1.078 32 L CA 1.524 56.329 54.840 -0.059 0.000 0.749 32 L CB -0.293 41.707 42.059 -0.098 0.000 0.901 32 L HN 0.194 nan 8.230 nan 0.000 0.433 33 K N -0.318 120.070 120.400 -0.020 0.000 2.057 33 K HA -0.209 4.112 4.320 0.001 0.000 0.207 33 K C 1.994 178.608 176.600 0.024 0.000 1.049 33 K CA 1.193 57.492 56.287 0.020 0.000 0.931 33 K CB -0.239 32.300 32.500 0.064 0.000 0.714 33 K HN 0.036 nan 8.250 nan 0.000 0.440 34 L N 1.717 122.953 121.223 0.021 0.000 2.046 34 L HA -0.162 4.179 4.340 0.001 0.000 0.208 34 L C 2.037 178.912 176.870 0.009 0.000 1.077 34 L CA 1.812 56.666 54.840 0.023 0.000 0.747 34 L CB -0.390 41.679 42.059 0.017 0.000 0.896 34 L HN 0.176 nan 8.230 nan 0.000 0.432 35 E N -0.671 119.525 120.200 -0.007 0.000 2.072 35 E HA -0.203 4.148 4.350 0.001 0.000 0.191 35 E C 2.252 178.840 176.600 -0.020 0.000 0.985 35 E CA 1.432 57.823 56.400 -0.015 0.000 0.801 35 E CB -0.129 29.556 29.700 -0.026 0.000 0.750 35 E HN 0.568 nan 8.360 nan 0.000 0.452 36 I N 1.473 122.023 120.570 -0.033 0.000 2.127 36 I HA -0.307 3.864 4.170 0.001 0.000 0.241 36 I C 1.893 178.003 176.117 -0.012 0.000 1.075 36 I CA 1.001 62.278 61.300 -0.039 0.000 1.334 36 I CB -0.350 37.608 38.000 -0.071 0.000 1.040 36 I HN 0.122 nan 8.210 nan 0.000 0.405 37 N N 0.577 119.280 118.700 0.004 0.000 2.364 37 N HA -0.170 4.571 4.740 0.001 0.000 0.183 37 N C 1.388 176.910 175.510 0.020 0.000 1.022 37 N CA 1.034 54.095 53.050 0.017 0.000 0.883 37 N CB -0.187 38.321 38.487 0.035 0.000 0.965 37 N HN 0.555 nan 8.380 nan 0.000 0.438 38 Q N -0.661 119.147 119.800 0.014 0.000 2.247 38 Q HA 0.181 4.522 4.340 0.001 0.000 0.211 38 Q C -0.148 175.857 176.000 0.009 0.000 0.861 38 Q CA -0.180 55.632 55.803 0.015 0.000 0.949 38 Q CB 0.739 29.486 28.738 0.015 0.000 1.115 38 Q HN 0.021 nan 8.270 nan 0.000 0.507 39 S N 0.317 116.020 115.700 0.005 0.000 2.537 39 S HA 0.299 4.770 4.470 0.001 0.000 0.275 39 S C 0.621 175.226 174.600 0.008 0.000 1.272 39 S CA -0.451 57.751 58.200 0.003 0.000 1.050 39 S CB 0.573 63.771 63.200 -0.003 0.000 0.961 39 S HN 0.343 nan 8.310 nan 0.000 0.496 40 L N 2.684 123.912 121.223 0.009 0.000 2.640 40 L HA 0.326 4.667 4.340 0.001 0.000 0.230 40 L C 0.351 177.227 176.870 0.011 0.000 1.123 40 L CA 0.005 54.852 54.840 0.012 0.000 0.900 40 L CB 0.104 42.170 42.059 0.012 0.000 1.146 40 L HN 0.558 nan 8.230 nan 0.000 0.484 41 D N 0.740 121.146 120.400 0.010 0.000 2.412 41 D HA 0.023 4.663 4.640 0.001 0.000 0.224 41 D C 0.948 177.257 176.300 0.016 0.000 1.093 41 D CA -0.100 53.907 54.000 0.010 0.000 0.850 41 D CB 1.632 42.436 40.800 0.008 0.000 1.046 41 D HN 0.092 nan 8.370 nan 0.000 0.507 42 E N 3.107 123.317 120.200 0.017 0.000 2.118 42 E HA -0.211 4.140 4.350 0.001 0.000 0.195 42 E C 1.590 178.215 176.600 0.041 0.000 0.992 42 E CA 1.538 57.953 56.400 0.024 0.000 0.804 42 E CB 0.135 29.843 29.700 0.013 0.000 0.741 42 E HN 0.531 nan 8.360 nan 0.000 0.458 43 A N 0.532 123.368 122.820 0.028 0.000 2.014 43 A HA -0.165 4.156 4.320 0.001 0.000 0.218 43 A C 2.079 179.711 177.584 0.080 0.000 1.163 43 A CA 1.371 53.437 52.037 0.047 0.000 0.652 43 A CB -0.446 18.563 19.000 0.015 0.000 0.808 43 A HN 0.427 nan 8.150 nan 0.000 0.449 44 E N -0.004 120.222 120.200 0.042 0.000 2.046 44 E HA -0.171 4.180 4.350 0.001 0.000 0.190 44 E C 2.224 178.831 176.600 0.012 0.000 0.982 44 E CA 0.735 57.148 56.400 0.022 0.000 0.800 44 E CB -0.116 29.587 29.700 0.006 0.000 0.756 44 E HN 0.573 nan 8.360 nan 0.000 0.449 45 R N -0.455 120.056 120.500 0.018 0.000 2.083 45 R HA -0.197 4.144 4.340 0.001 0.000 0.237 45 R C 2.417 178.708 176.300 -0.015 0.000 1.137 45 R CA 1.687 57.782 56.100 -0.010 0.000 0.951 45 R CB -0.639 29.663 30.300 0.002 0.000 0.851 45 R HN 0.333 nan 8.270 nan 0.000 0.434 46 Y N 1.353 121.611 120.300 -0.069 0.000 2.145 46 Y HA -0.246 4.304 4.550 0.001 0.000 0.286 46 Y C 2.363 178.215 175.900 -0.081 0.000 1.145 46 Y CA 1.437 59.494 58.100 -0.072 0.000 1.148 46 Y CB -0.359 38.069 38.460 -0.053 0.000 0.981 46 Y HN 0.076 nan 8.280 nan 0.000 0.507 47 A N 0.446 123.268 122.820 0.004 0.000 1.865 47 A HA -0.199 4.122 4.320 0.001 0.000 0.217 47 A C 2.302 179.787 177.584 -0.165 0.000 1.191 47 A CA 1.969 53.962 52.037 -0.073 0.000 0.623 47 A CB -1.275 17.726 19.000 0.001 0.000 0.826 47 A HN 0.555 nan 8.150 nan 0.000 0.444 48 L N -0.921 120.218 121.223 -0.141 0.000 2.043 48 L HA -0.317 4.023 4.340 0.001 0.000 0.212 48 L C 2.905 179.602 176.870 -0.288 0.000 1.075 48 L CA 1.920 56.656 54.840 -0.172 0.000 0.752 48 L CB -0.643 41.337 42.059 -0.131 0.000 0.891 48 L HN 0.512 nan 8.230 nan 0.000 0.432 49 Q N -0.491 119.087 119.800 -0.370 0.000 2.170 49 Q HA -0.175 4.166 4.340 0.001 0.000 0.203 49 Q C 2.314 177.999 176.000 -0.524 0.000 0.976 49 Q CA 1.173 56.629 55.803 -0.577 0.000 0.858 49 Q CB -0.029 28.426 28.738 -0.470 0.000 0.907 49 Q HN 0.461 nan 8.270 nan 0.000 0.433 50 R N 0.247 120.484 120.500 -0.438 0.000 2.148 50 R HA -0.149 4.192 4.340 0.001 0.000 0.227 50 R C 1.948 178.122 176.300 -0.210 0.000 1.103 50 R CA 1.141 57.050 56.100 -0.319 0.000 0.983 50 R CB -0.058 30.055 30.300 -0.311 0.000 0.874 50 R HN 0.327 nan 8.270 nan 0.000 0.451 51 E N 0.832 120.902 120.200 -0.217 0.000 2.072 51 E HA -0.161 4.190 4.350 0.001 0.000 0.190 51 E C 1.856 178.354 176.600 -0.171 0.000 0.982 51 E CA 0.633 56.939 56.400 -0.158 0.000 0.803 51 E CB 0.083 29.702 29.700 -0.135 0.000 0.755 51 E HN 0.117 nan 8.360 nan 0.000 0.453 52 L N 0.075 121.118 121.223 -0.299 0.000 2.027 52 L HA 0.038 4.378 4.340 0.001 0.000 0.206 52 L C 0.123 176.849 176.870 -0.239 0.000 1.074 52 L CA 1.228 55.862 54.840 -0.342 0.000 0.745 52 L CB -0.201 41.498 42.059 -0.601 0.000 0.898 52 L HN -0.047 nan 8.230 nan 0.000 0.433 53 F N -0.407 119.489 119.950 -0.089 0.000 2.371 53 F HA 0.418 4.946 4.527 0.001 0.000 0.329 53 F C 1.755 177.525 175.800 -0.050 0.000 1.107 53 F CA -0.796 57.159 58.000 -0.075 0.000 1.137 53 F CB -0.045 38.872 39.000 -0.139 0.000 1.214 53 F HN -0.033 nan 8.300 nan 0.000 0.536 54 G N -0.340 108.585 108.800 0.209 0.000 2.469 54 G HA2 -0.206 3.754 3.960 0.001 0.000 0.219 54 G HA3 -0.206 3.754 3.960 0.001 0.000 0.219 54 G C -0.139 174.859 174.900 0.164 0.000 1.150 54 G CA 1.403 46.581 45.100 0.131 0.000 0.763 54 G HN 0.694 nan 8.290 nan 0.000 0.561 55 H N -2.656 116.439 119.070 0.042 0.000 3.079 55 H HA 0.573 5.130 4.556 0.002 0.000 0.356 55 H C -2.050 173.271 175.328 -0.011 0.000 1.221 55 H CA -0.941 55.104 56.048 -0.006 0.000 1.185 55 H CB 1.858 31.596 29.762 -0.039 0.000 1.882 55 H HN 0.124 nan 8.280 nan 0.000 0.543 56 L N 3.952 124.788 121.223 -0.645 0.000 2.541 56 L HA 0.639 4.980 4.340 0.001 0.000 0.266 56 L C -0.094 176.497 176.870 -0.464 0.000 0.966 56 L CA 0.157 54.766 54.840 -0.385 0.000 0.871 56 L CB 1.401 43.326 42.059 -0.223 0.000 1.232 56 L HN 0.853 nan 8.230 nan 0.000 0.408 57 G N 2.276 110.914 108.800 -0.270 0.000 2.684 57 G HA2 0.123 4.084 3.960 0.001 0.000 0.255 57 G HA3 0.123 4.084 3.960 0.001 0.000 0.255 57 G C -0.392 174.500 174.900 -0.014 0.000 1.219 57 G CA -0.377 44.628 45.100 -0.158 0.000 0.901 57 G HN 0.789 nan 8.290 nan 0.000 0.548 58 H N 0.169 119.206 119.070 -0.056 0.000 3.001 58 H HA 0.077 4.634 4.556 0.001 0.000 0.334 58 H C 0.432 175.583 175.328 -0.295 0.000 1.034 58 H CA 0.325 56.296 56.048 -0.129 0.000 1.420 58 H CB 0.414 30.098 29.762 -0.130 0.000 1.405 58 H HN 0.557 nan 8.280 nan 0.000 0.593 59 K N 0.961 121.261 120.400 -0.166 0.000 3.035 59 K HA -0.178 4.143 4.320 0.001 0.000 0.262 59 K C -0.660 175.834 176.600 -0.177 0.000 1.024 59 K CA 0.298 56.429 56.287 -0.261 0.000 0.748 59 K CB -1.275 30.997 32.500 -0.380 0.000 1.247 59 K HN 0.421 nan 8.250 nan 0.000 0.482 60 S N -0.060 115.604 115.700 -0.059 0.000 2.593 60 S HA 0.529 5.000 4.470 0.001 0.000 0.297 60 S C -0.135 174.510 174.600 0.077 0.000 1.112 60 S CA -0.726 57.490 58.200 0.027 0.000 1.043 60 S CB 1.982 65.196 63.200 0.023 0.000 1.054 60 S HN 0.343 nan 8.310 nan 0.000 0.516 61 C N 2.615 121.941 119.300 0.045 0.000 2.396 61 C HA 0.669 5.130 4.460 0.001 0.000 0.321 61 C C -0.445 174.420 174.990 -0.209 0.000 1.233 61 C CA -0.627 58.381 59.018 -0.018 0.000 1.440 61 C CB 0.606 28.387 27.740 0.069 0.000 2.110 61 C HN 0.635 nan 8.230 nan 0.000 0.473 62 V N 5.257 125.074 119.914 -0.161 0.000 2.376 62 V HA 0.327 4.448 4.120 0.001 0.000 0.287 62 V C -0.505 175.478 176.094 -0.184 0.000 1.015 62 V CA -0.391 61.763 62.300 -0.244 0.000 0.834 62 V CB 1.380 33.060 31.823 -0.239 0.000 1.001 62 V HN 0.781 nan 8.190 nan 0.000 0.428 63 Q N 6.418 126.081 119.800 -0.229 0.000 2.288 63 Q HA 0.390 4.731 4.340 0.001 0.000 0.254 63 Q C -2.371 173.615 176.000 -0.023 0.000 0.932 63 Q CA -1.909 53.825 55.803 -0.115 0.000 0.902 63 Q CB 1.456 30.116 28.738 -0.129 0.000 1.203 63 Q HN 0.423 nan 8.270 nan 0.000 0.415 64 P HA 0.308 nan 4.420 nan 0.000 0.281 64 P C -2.373 174.936 177.300 0.016 0.000 1.249 64 P CA -1.448 61.659 63.100 0.012 0.000 0.810 64 P CB 0.041 31.748 31.700 0.011 0.000 1.008 65 P HA 0.331 nan 4.420 nan 0.000 0.278 65 P C -1.317 175.861 177.300 -0.202 0.000 1.238 65 P CA -0.097 62.949 63.100 -0.091 0.000 0.794 65 P CB 0.546 32.202 31.700 -0.073 0.000 0.955 66 F N 2.651 122.347 119.950 -0.423 0.000 2.518 66 F HA 0.367 4.895 4.527 0.002 0.000 0.323 66 F C -0.528 174.988 175.800 -0.474 0.000 1.129 66 F CA -0.567 57.206 58.000 -0.378 0.000 0.920 66 F CB 1.375 40.309 39.000 -0.110 0.000 1.160 66 F HN 0.281 nan 8.300 nan 0.000 0.440 67 H N 5.512 124.215 119.070 -0.611 0.000 2.489 67 H HA 0.608 5.165 4.556 0.001 0.000 0.343 67 H C -0.465 174.518 175.328 -0.573 0.000 1.086 67 H CA -0.691 55.104 56.048 -0.422 0.000 1.198 67 H CB 1.336 30.966 29.762 -0.220 0.000 1.490 67 H HN 0.929 nan 8.280 nan 0.000 0.504 68 C N 0.669 119.876 119.300 -0.155 0.000 3.291 68 C HA 0.413 4.873 4.460 0.001 0.000 0.316 68 C C 1.275 176.230 174.990 -0.058 0.000 1.391 68 C CA -0.698 58.280 59.018 -0.066 0.000 1.394 68 C CB 1.981 29.804 27.740 0.138 0.000 1.744 68 C HN 0.902 nan 8.230 nan 0.000 0.461 69 E N -0.656 119.473 120.200 -0.118 0.000 2.099 69 E HA 0.241 4.592 4.350 0.001 0.000 0.191 69 E C 0.835 177.078 176.600 -0.596 0.000 0.962 69 E CA 1.205 57.356 56.400 -0.416 0.000 0.826 69 E CB 0.113 29.459 29.700 -0.590 0.000 0.788 69 E HN 0.750 nan 8.360 nan 0.000 0.461 70 F N -2.010 117.986 119.950 0.077 0.000 2.699 70 F HA 0.362 4.890 4.527 0.001 0.000 0.295 70 F C 1.690 177.538 175.800 0.081 0.000 1.052 70 F CA 0.477 58.515 58.000 0.062 0.000 1.239 70 F CB 0.602 39.623 39.000 0.036 0.000 1.018 70 F HN 0.185 nan 8.300 nan 0.000 0.627 71 G N 0.635 109.614 108.800 0.299 0.000 3.078 71 G HA2 -0.373 3.588 3.960 0.001 0.000 0.227 71 G HA3 -0.373 3.588 3.960 0.001 0.000 0.227 71 G C 1.522 176.589 174.900 0.278 0.000 1.306 71 G CA 0.791 46.073 45.100 0.302 0.000 0.841 71 G HN 0.135 nan 8.290 nan 0.000 0.530 72 K N 1.530 122.043 120.400 0.188 0.000 2.362 72 K HA 0.038 4.359 4.320 0.001 0.000 0.200 72 K C 2.554 179.217 176.600 0.106 0.000 1.046 72 K CA 1.781 58.143 56.287 0.126 0.000 0.952 72 K CB -0.753 31.789 32.500 0.070 0.000 0.753 72 K HN 0.792 nan 8.250 nan 0.000 0.466 73 T N -1.444 113.179 114.554 0.115 0.000 3.113 73 T HA 0.157 4.508 4.350 0.001 0.000 0.256 73 T C 1.009 175.744 174.700 0.058 0.000 1.131 73 T CA 0.026 62.164 62.100 0.064 0.000 1.074 73 T CB -0.139 68.764 68.868 0.058 0.000 0.944 73 T HN -0.034 nan 8.240 nan 0.000 0.516 74 I N 2.152 122.775 120.570 0.088 0.000 2.315 74 I HA 0.382 4.552 4.170 0.001 0.000 0.291 74 I C 0.081 176.172 176.117 -0.044 0.000 1.006 74 I CA -0.803 60.487 61.300 -0.017 0.000 1.265 74 I CB 1.015 38.960 38.000 -0.092 0.000 1.387 74 I HN -0.071 nan 8.210 nan 0.000 0.475 75 R N 7.101 127.559 120.500 -0.070 0.000 2.439 75 R HA 0.688 5.029 4.340 0.001 0.000 0.310 75 R C -1.128 175.128 176.300 -0.075 0.000 0.955 75 R CA -0.704 55.387 56.100 -0.015 0.000 0.853 75 R CB 2.165 32.474 30.300 0.015 0.000 1.171 75 R HN 0.525 nan 8.270 nan 0.000 0.449 76 I N 1.622 122.148 120.570 -0.074 0.000 2.436 76 I HA 0.337 4.508 4.170 0.001 0.000 0.289 76 I C 0.903 177.030 176.117 0.017 0.000 1.010 76 I CA -0.504 60.732 61.300 -0.107 0.000 1.098 76 I CB 2.162 40.005 38.000 -0.262 0.000 1.266 76 I HN 0.685 nan 8.210 nan 0.000 0.434 77 G N 3.969 112.779 108.800 0.016 0.000 2.489 77 G HA2 0.157 4.118 3.960 0.001 0.000 0.271 77 G HA3 0.157 4.118 3.960 0.001 0.000 0.271 77 G C -0.480 174.409 174.900 -0.019 0.000 1.427 77 G CA -0.425 44.696 45.100 0.034 0.000 1.057 77 G HN 0.528 nan 8.290 nan 0.000 0.532 78 D N -0.776 119.598 120.400 -0.044 0.000 2.341 78 D HA 0.288 4.929 4.640 0.001 0.000 0.245 78 D C 0.102 176.330 176.300 -0.120 0.000 1.106 78 D CA 0.205 54.144 54.000 -0.101 0.000 0.905 78 D CB 0.430 41.203 40.800 -0.044 0.000 1.202 78 D HN 0.553 nan 8.370 nan 0.000 0.426 79 H N -1.272 117.748 119.070 -0.082 0.000 2.770 79 H HA -0.140 4.417 4.556 0.001 0.000 0.309 79 H C -0.552 174.768 175.328 -0.014 0.000 1.206 79 H CA 0.935 56.938 56.048 -0.076 0.000 1.147 79 H CB -1.517 28.120 29.762 -0.208 0.000 1.422 79 H HN 0.131 nan 8.280 nan 0.000 0.420 80 T N 0.577 115.177 114.554 0.076 0.000 2.829 80 T HA 0.512 4.863 4.350 0.001 0.000 0.280 80 T C -0.656 174.135 174.700 0.151 0.000 0.999 80 T CA -0.627 61.539 62.100 0.109 0.000 0.983 80 T CB 1.371 70.261 68.868 0.036 0.000 0.968 80 T HN 0.268 nan 8.240 nan 0.000 0.446 81 F N 3.779 123.751 119.950 0.038 0.000 2.518 81 F HA 0.739 5.267 4.527 0.001 0.000 0.323 81 F C -1.393 174.437 175.800 0.050 0.000 1.129 81 F CA -1.029 56.992 58.000 0.037 0.000 0.920 81 F CB 0.853 39.878 39.000 0.041 0.000 1.160 81 F HN 0.428 nan 8.300 nan 0.000 0.440 82 I N 5.887 126.166 120.570 -0.485 0.000 2.466 82 I HA 0.256 4.427 4.170 0.001 0.000 0.289 82 I C -0.357 175.435 176.117 -0.542 0.000 1.026 82 I CA -0.815 60.322 61.300 -0.272 0.000 1.078 82 I CB 1.597 39.494 38.000 -0.172 0.000 1.249 82 I HN 0.602 nan 8.210 nan 0.000 0.429 86 V N 0.748 120.701 119.914 0.065 0.000 2.649 86 V HA 0.520 4.640 4.120 0.001 0.000 0.292 86 V C 0.581 176.623 176.094 -0.086 0.000 1.055 86 V CA -0.249 62.102 62.300 0.085 0.000 1.023 86 V CB 1.577 33.522 31.823 0.204 0.000 0.992 86 V HN -0.033 nan 8.190 nan 0.000 0.480 90 D N 0.894 121.416 120.400 0.204 0.000 3.035 90 D HA 0.177 4.818 4.640 0.001 0.000 0.290 90 D C 1.279 177.743 176.300 0.274 0.000 1.360 90 D CA -0.041 54.094 54.000 0.224 0.000 0.862 90 D CB 1.017 41.945 40.800 0.212 0.000 1.078 90 D HN 0.524 nan 8.370 nan 0.000 0.487 91 G N 0.097 109.041 108.800 0.240 0.000 2.422 91 G HA2 0.070 4.031 3.960 0.001 0.000 0.218 91 G HA3 0.070 4.031 3.960 0.001 0.000 0.218 91 G C 0.705 175.560 174.900 -0.076 0.000 1.146 91 G CA 0.684 45.827 45.100 0.072 0.000 0.769 91 G HN 0.611 nan 8.290 nan 0.000 0.547 92 A N -0.183 122.638 122.820 0.002 0.000 2.299 92 A HA 0.757 5.078 4.320 0.001 0.000 0.332 92 A C -2.664 174.927 177.584 0.012 0.000 1.131 92 A CA -1.583 50.443 52.037 -0.018 0.000 0.844 92 A CB 1.117 20.118 19.000 0.002 0.000 1.251 92 A HN 0.061 nan 8.150 nan 0.000 0.486 93 P HA 0.249 nan 4.420 nan 0.000 0.268 93 P C -0.978 176.334 177.300 0.020 0.000 1.204 93 P CA 0.671 63.774 63.100 0.005 0.000 0.768 93 P CB 0.265 31.960 31.700 -0.009 0.000 0.842 94 I N 2.544 123.121 120.570 0.012 0.000 2.382 94 I HA 0.260 4.430 4.170 0.001 0.000 0.286 94 I C -0.085 176.012 176.117 -0.034 0.000 1.002 94 I CA -0.274 61.026 61.300 -0.000 0.000 1.135 94 I CB 1.653 39.634 38.000 -0.032 0.000 1.288 94 I HN 0.116 nan 8.210 nan 0.000 0.448 95 T N 7.185 121.731 114.554 -0.014 0.000 2.791 95 T HA 0.608 4.958 4.350 0.001 0.000 0.288 95 T C -0.200 174.492 174.700 -0.015 0.000 0.999 95 T CA -0.303 61.784 62.100 -0.022 0.000 0.952 95 T CB 0.946 69.807 68.868 -0.012 0.000 0.938 95 T HN 0.277 nan 8.240 nan 0.000 0.444 96 I N 2.461 123.007 120.570 -0.039 0.000 2.406 96 I HA 0.515 4.686 4.170 0.001 0.000 0.290 96 I C 1.114 177.227 176.117 -0.007 0.000 0.999 96 I CA -0.891 60.396 61.300 -0.022 0.000 1.124 96 I CB 1.790 39.748 38.000 -0.070 0.000 1.289 96 I HN 0.697 nan 8.210 nan 0.000 0.441 97 G N 4.086 112.899 108.800 0.023 0.000 2.516 97 G HA2 0.164 4.125 3.960 0.001 0.000 0.276 97 G HA3 0.164 4.125 3.960 0.001 0.000 0.276 97 G C -0.446 174.470 174.900 0.028 0.000 1.390 97 G CA -0.370 44.746 45.100 0.028 0.000 1.050 97 G HN 0.514 nan 8.290 nan 0.000 0.519 98 D N -0.556 119.859 120.400 0.025 0.000 2.339 98 D HA 0.262 4.903 4.640 0.001 0.000 0.245 98 D C 0.401 176.729 176.300 0.048 0.000 1.115 98 D CA 0.091 54.069 54.000 -0.037 0.000 0.917 98 D CB 0.332 41.085 40.800 -0.078 0.000 1.192 98 D HN 0.459 nan 8.370 nan 0.000 0.428 99 H N -1.543 117.603 119.070 0.127 0.000 2.791 99 H HA -0.141 4.416 4.556 0.001 0.000 0.302 99 H C -0.524 174.865 175.328 0.101 0.000 1.198 99 H CA 0.169 56.282 56.048 0.107 0.000 1.145 99 H CB -1.853 27.948 29.762 0.065 0.000 1.385 99 H HN 0.009 nan 8.280 nan 0.000 0.409 100 V N 1.168 121.196 119.914 0.189 0.000 2.617 100 V HA 0.426 4.546 4.120 0.001 0.000 0.298 100 V C 0.860 177.081 176.094 0.211 0.000 1.048 100 V CA -0.565 61.847 62.300 0.186 0.000 0.964 100 V CB 2.435 34.346 31.823 0.147 0.000 1.004 100 V HN 0.176 nan 8.190 nan 0.000 0.466 101 L N 5.438 126.811 121.223 0.251 0.000 2.376 101 L HA 0.611 4.952 4.340 0.001 0.000 0.275 101 L C -0.888 176.218 176.870 0.392 0.000 0.987 101 L CA -0.187 54.833 54.840 0.300 0.000 0.828 101 L CB 1.807 43.961 42.059 0.158 0.000 1.249 101 L HN 0.457 nan 8.230 nan 0.000 0.409 102 I N 2.236 123.026 120.570 0.367 0.000 2.436 102 I HA 0.505 4.676 4.170 0.001 0.000 0.289 102 I C 0.648 176.969 176.117 0.339 0.000 1.010 102 I CA -0.383 61.122 61.300 0.341 0.000 1.098 102 I CB 2.021 40.203 38.000 0.303 0.000 1.266 102 I HN 0.621 nan 8.210 nan 0.000 0.434 103 G N 5.762 114.749 108.800 0.312 0.000 2.535 103 G HA2 0.550 4.510 3.960 0.001 0.000 0.303 103 G HA3 0.550 4.510 3.960 0.001 0.000 0.303 103 G C -2.823 172.202 174.900 0.209 0.000 1.237 103 G CA -1.519 43.750 45.100 0.282 0.000 0.986 103 G HN 0.260 nan 8.290 nan 0.000 0.494 104 P HA 0.134 nan 4.420 nan 0.000 0.266 104 P C 0.356 177.727 177.300 0.119 0.000 1.195 104 P CA 0.599 63.785 63.100 0.144 0.000 0.768 104 P CB 0.967 32.744 31.700 0.129 0.000 0.838 105 S N -1.061 114.709 115.700 0.116 0.000 3.270 105 S HA -0.161 4.310 4.470 0.001 0.000 0.293 105 S C 0.507 175.159 174.600 0.086 0.000 1.278 105 S CA 1.367 59.627 58.200 0.100 0.000 1.038 105 S CB -2.516 60.732 63.200 0.080 0.000 1.218 105 S HN 0.634 nan 8.310 nan 0.000 0.659 106 T N 3.490 118.108 114.554 0.106 0.000 2.932 106 T HA 0.283 4.634 4.350 0.001 0.000 0.312 106 T C 0.259 175.019 174.700 0.100 0.000 1.071 106 T CA 0.099 62.234 62.100 0.059 0.000 1.128 106 T CB 0.414 69.347 68.868 0.107 0.000 0.984 106 T HN 0.226 nan 8.240 nan 0.000 0.549 107 Q N 2.005 121.739 119.800 -0.110 0.000 2.340 107 Q HA 0.443 4.783 4.340 0.001 0.000 0.268 107 Q C -1.255 174.515 176.000 -0.384 0.000 1.031 107 Q CA -0.381 55.355 55.803 -0.111 0.000 0.804 107 Q CB 2.094 30.661 28.738 -0.286 0.000 1.286 107 Q HN 0.634 nan 8.270 nan 0.000 0.448 108 F N 2.162 122.001 119.950 -0.186 0.000 2.427 108 F HA 0.361 4.888 4.527 0.001 0.000 0.348 108 F C -0.678 175.168 175.800 0.077 0.000 1.125 108 F CA -0.979 56.942 58.000 -0.131 0.000 0.989 108 F CB 1.159 40.152 39.000 -0.012 0.000 1.165 108 F HN 0.356 nan 8.300 nan 0.000 0.442 109 Y N 1.715 122.087 120.300 0.120 0.000 2.587 109 Y HA 0.192 4.743 4.550 0.001 0.000 0.328 109 Y C 1.429 177.369 175.900 0.066 0.000 0.980 109 Y CA -1.909 56.236 58.100 0.075 0.000 1.272 109 Y CB 0.504 38.979 38.460 0.025 0.000 1.094 109 Y HN 0.653 nan 8.280 nan 0.000 0.503 110 T N -1.285 113.406 114.554 0.229 0.000 2.995 110 T HA 0.203 4.554 4.350 0.001 0.000 0.269 110 T C 0.966 175.729 174.700 0.105 0.000 1.091 110 T CA 0.535 62.721 62.100 0.144 0.000 1.128 110 T CB 0.023 68.964 68.868 0.122 0.000 0.891 110 T HN 0.476 nan 8.240 nan 0.000 0.492 111 A N 0.573 123.454 122.820 0.101 0.000 2.322 111 A HA 0.721 5.042 4.320 0.001 0.000 0.269 111 A C 0.288 177.828 177.584 -0.074 0.000 1.094 111 A CA -0.477 51.574 52.037 0.023 0.000 0.807 111 A CB 0.937 19.951 19.000 0.023 0.000 1.047 111 A HN 0.441 nan 8.150 nan 0.000 0.487 112 S N -0.626 114.964 115.700 -0.184 0.000 2.688 112 S HA 0.698 5.169 4.470 0.001 0.000 0.275 112 S C -1.336 172.995 174.600 -0.449 0.000 1.175 112 S CA -0.734 57.303 58.200 -0.272 0.000 0.818 112 S CB 0.930 64.094 63.200 -0.061 0.000 1.157 112 S HN 0.817 nan 8.310 nan 0.000 0.482 113 H N 0.058 119.166 119.070 0.064 0.000 2.907 113 H HA 0.516 5.073 4.556 0.002 0.000 0.361 113 H C -0.447 174.922 175.328 0.069 0.000 1.194 113 H CA -0.564 55.527 56.048 0.071 0.000 1.152 113 H CB 1.379 31.169 29.762 0.047 0.000 1.867 113 H HN 0.543 nan 8.280 nan 0.000 0.561 114 S N 0.064 115.895 115.700 0.218 0.000 2.580 114 S HA 0.151 4.622 4.470 0.001 0.000 0.274 114 S C 1.391 176.061 174.600 0.117 0.000 1.329 114 S CA -0.587 57.695 58.200 0.136 0.000 1.036 114 S CB 0.219 63.486 63.200 0.110 0.000 0.919 114 S HN 0.484 nan 8.310 nan 0.000 0.515 115 L N 1.789 123.066 121.223 0.089 0.000 2.418 115 L HA 0.128 4.469 4.340 0.001 0.000 0.218 115 L C 0.703 177.627 176.870 0.091 0.000 1.125 115 L CA 0.319 55.210 54.840 0.085 0.000 0.835 115 L CB -0.139 41.961 42.059 0.068 0.000 0.953 115 L HN 0.606 nan 8.230 nan 0.000 0.454 116 D N -0.256 120.183 120.400 0.065 0.000 2.344 116 D HA -0.060 4.581 4.640 0.001 0.000 0.253 116 D C 1.030 177.334 176.300 0.007 0.000 1.255 116 D CA -0.231 53.786 54.000 0.028 0.000 0.894 116 D CB 0.819 41.603 40.800 -0.028 0.000 1.067 116 D HN 0.228 nan 8.370 nan 0.000 0.492 117 Y N 3.725 124.035 120.300 0.017 0.000 2.256 117 Y HA -0.128 4.423 4.550 0.001 0.000 0.288 117 Y C 1.863 177.768 175.900 0.008 0.000 1.155 117 Y CA 0.939 59.045 58.100 0.010 0.000 1.203 117 Y CB -0.325 38.137 38.460 0.004 0.000 0.980 117 Y HN 0.259 nan 8.280 nan 0.000 0.530 118 R N 0.397 120.349 120.500 -0.915 0.000 2.159 118 R HA -0.058 4.283 4.340 0.001 0.000 0.237 118 R C 1.263 177.421 176.300 -0.238 0.000 1.131 118 R CA 1.336 57.062 56.100 -0.623 0.000 0.982 118 R CB -0.161 29.781 30.300 -0.597 0.000 0.868 118 R HN 0.308 nan 8.270 nan 0.000 0.453 119 R N 0.285 120.694 120.500 -0.152 0.000 2.515 119 R HA 0.153 4.494 4.340 0.001 0.000 0.294 119 R C 0.717 177.010 176.300 -0.011 0.000 1.021 119 R CA 0.156 56.214 56.100 -0.071 0.000 1.081 119 R CB 0.504 30.783 30.300 -0.034 0.000 1.263 119 R HN 0.230 nan 8.270 nan 0.000 0.557 120 R N -0.486 120.020 120.500 0.009 0.000 2.509 120 R HA 0.183 4.524 4.340 0.001 0.000 0.297 120 R C 1.271 177.623 176.300 0.087 0.000 0.951 120 R CA -0.132 55.996 56.100 0.046 0.000 1.103 120 R CB 0.561 30.873 30.300 0.019 0.000 1.283 120 R HN 0.146 nan 8.270 nan 0.000 0.534 121 Q N 0.497 120.328 119.800 0.051 0.000 2.364 121 Q HA 0.010 4.351 4.340 0.001 0.000 0.207 121 Q C 1.167 177.167 176.000 -0.001 0.000 0.970 121 Q CA 1.276 57.116 55.803 0.061 0.000 0.888 121 Q CB 0.296 29.054 28.738 0.034 0.000 0.951 121 Q HN 0.228 nan 8.270 nan 0.000 0.469 122 A N -0.990 121.809 122.820 -0.035 0.000 2.545 122 A HA 0.084 4.405 4.320 0.001 0.000 0.277 122 A C -0.749 176.818 177.584 -0.029 0.000 1.301 122 A CA -0.500 51.450 52.037 -0.145 0.000 0.935 122 A CB -0.118 18.787 19.000 -0.158 0.000 1.093 122 A HN 0.499 nan 8.150 nan 0.000 0.519 123 W N -0.243 121.003 121.300 -0.090 0.000 4.435 123 W HA -0.175 4.485 4.660 0.001 0.000 0.351 123 W C -0.255 176.242 176.519 -0.036 0.000 1.319 123 W CA 0.336 57.633 57.345 -0.080 0.000 0.791 123 W CB -2.537 26.891 29.460 -0.053 0.000 2.419 123 W HN 0.523 nan 8.180 nan 0.000 1.406 124 E N -0.081 120.198 120.200 0.131 0.000 2.481 124 E HA 0.329 4.680 4.350 0.001 0.000 0.263 124 E C 0.801 177.561 176.600 0.268 0.000 0.992 124 E CA 0.993 57.430 56.400 0.061 0.000 0.938 124 E CB 0.356 29.988 29.700 -0.113 0.000 0.933 124 E HN -0.011 nan 8.360 nan 0.000 0.453 125 T N 2.842 117.524 114.554 0.214 0.000 2.952 125 T HA 0.516 4.867 4.350 0.001 0.000 0.305 125 T C -0.483 174.367 174.700 0.251 0.000 1.064 125 T CA -0.634 61.596 62.100 0.217 0.000 1.008 125 T CB 0.654 69.654 68.868 0.219 0.000 1.078 125 T HN 0.251 nan 8.240 nan 0.000 0.459 126 I N 2.028 122.679 120.570 0.136 0.000 2.406 126 I HA 0.449 4.620 4.170 0.001 0.000 0.290 126 I C -0.459 175.710 176.117 0.087 0.000 0.999 126 I CA -0.731 60.627 61.300 0.096 0.000 1.124 126 I CB 1.619 39.603 38.000 -0.027 0.000 1.289 126 I HN 0.573 nan 8.210 nan 0.000 0.441 127 C N 5.868 125.228 119.300 0.100 0.000 2.298 127 C HA 0.466 4.926 4.460 0.001 0.000 0.323 127 C C 0.234 175.241 174.990 0.027 0.000 1.284 127 C CA -0.796 58.259 59.018 0.062 0.000 1.577 127 C CB 0.809 28.576 27.740 0.044 0.000 2.249 127 C HN 0.659 nan 8.230 nan 0.000 0.497 128 K N 3.890 124.309 120.400 0.032 0.000 2.316 128 K HA 0.555 4.876 4.320 0.001 0.000 0.251 128 K C -2.504 174.117 176.600 0.034 0.000 0.934 128 K CA -1.317 54.983 56.287 0.023 0.000 0.802 128 K CB 2.299 34.812 32.500 0.021 0.000 1.171 128 K HN 0.367 nan 8.250 nan 0.000 0.426 129 P HA 0.246 nan 4.420 nan 0.000 0.274 129 P C -0.628 176.702 177.300 0.050 0.000 1.256 129 P CA -0.170 62.950 63.100 0.034 0.000 0.795 129 P CB 0.866 32.577 31.700 0.018 0.000 1.038 130 I N -0.317 120.293 120.570 0.067 0.000 2.533 130 I HA 0.309 4.480 4.170 0.001 0.000 0.290 130 I C -0.702 175.463 176.117 0.080 0.000 1.056 130 I CA -1.033 60.321 61.300 0.090 0.000 1.057 130 I CB 2.452 40.549 38.000 0.162 0.000 1.240 130 I HN -0.059 nan 8.210 nan 0.000 0.423 131 V N 6.697 126.652 119.914 0.069 0.000 2.444 131 V HA 0.462 4.583 4.120 0.001 0.000 0.294 131 V C -0.362 175.775 176.094 0.072 0.000 1.022 131 V CA -0.538 61.795 62.300 0.055 0.000 0.850 131 V CB 2.028 33.871 31.823 0.033 0.000 0.992 131 V HN 0.381 nan 8.190 nan 0.000 0.426 132 I N 4.257 124.877 120.570 0.083 0.000 2.355 132 I HA 0.478 4.649 4.170 0.001 0.000 0.288 132 I C 0.577 176.738 176.117 0.072 0.000 0.999 132 I CA -0.474 60.884 61.300 0.097 0.000 1.163 132 I CB 1.388 39.475 38.000 0.146 0.000 1.316 132 I HN 0.653 nan 8.210 nan 0.000 0.454 133 E N 3.770 124.010 120.200 0.066 0.000 2.351 133 E HA 0.158 4.509 4.350 0.001 0.000 0.255 133 E C -0.638 176.008 176.600 0.076 0.000 1.188 133 E CA -0.822 55.613 56.400 0.058 0.000 0.940 133 E CB 0.889 30.618 29.700 0.049 0.000 1.094 133 E HN 0.395 nan 8.360 nan 0.000 0.474 134 D N 1.633 122.078 120.400 0.075 0.000 2.506 134 D HA -0.061 4.579 4.640 0.001 0.000 0.234 134 D C -0.065 176.305 176.300 0.118 0.000 1.143 134 D CA 0.875 54.937 54.000 0.103 0.000 0.871 134 D CB 0.197 41.059 40.800 0.104 0.000 1.190 134 D HN 0.395 nan 8.370 nan 0.000 0.459 135 D N -0.565 119.929 120.400 0.158 0.000 2.981 135 D HA -0.159 4.481 4.640 0.001 0.000 0.223 135 D C -0.393 175.995 176.300 0.147 0.000 1.151 135 D CA 0.356 54.443 54.000 0.145 0.000 0.827 135 D CB -1.126 39.728 40.800 0.090 0.000 1.101 135 D HN 0.089 nan 8.370 nan 0.000 0.426 136 V N 0.470 120.480 119.914 0.161 0.000 2.607 136 V HA 0.296 4.417 4.120 0.001 0.000 0.289 136 V C 0.291 176.551 176.094 0.277 0.000 1.053 136 V CA -0.402 62.005 62.300 0.179 0.000 0.996 136 V CB 1.541 33.450 31.823 0.143 0.000 0.995 136 V HN 0.238 nan 8.190 nan 0.000 0.476 137 W N 6.865 128.198 121.300 0.056 0.000 2.296 137 W HA 0.575 5.236 4.660 0.001 0.000 0.316 137 W C -0.989 175.562 176.519 0.052 0.000 1.022 137 W CA -1.601 55.780 57.345 0.060 0.000 1.324 137 W CB 0.691 30.176 29.460 0.043 0.000 1.227 137 W HN 0.301 nan 8.180 nan 0.000 0.409 138 I N 6.676 127.397 120.570 0.253 0.000 2.331 138 I HA 0.340 4.511 4.170 0.001 0.000 0.292 138 I C 1.174 177.284 176.117 -0.011 0.000 0.998 138 I CA -0.363 60.943 61.300 0.010 0.000 1.267 138 I CB 0.451 38.509 38.000 0.097 0.000 1.386 138 I HN 0.572 nan 8.210 nan 0.000 0.476 139 G N 4.162 112.818 108.800 -0.240 0.000 2.563 139 G HA2 0.470 4.430 3.960 0.001 0.000 0.283 139 G HA3 0.470 4.430 3.960 0.001 0.000 0.283 139 G C 0.290 175.198 174.900 0.015 0.000 1.309 139 G CA -0.434 44.596 45.100 -0.117 0.000 1.022 139 G HN 0.729 nan 8.290 nan 0.000 0.501 140 G N -1.749 107.084 108.800 0.056 0.000 2.606 140 G HA2 0.315 4.276 3.960 0.001 0.000 0.252 140 G HA3 0.315 4.276 3.960 0.001 0.000 0.252 140 G C 0.541 175.447 174.900 0.009 0.000 1.206 140 G CA 0.349 45.486 45.100 0.062 0.000 0.861 140 G HN 0.908 nan 8.290 nan 0.000 0.561 141 N N -1.933 116.777 118.700 0.016 0.000 2.708 141 N HA -0.198 4.543 4.740 0.001 0.000 0.251 141 N C 0.170 175.648 175.510 -0.053 0.000 1.123 141 N CA 0.890 53.936 53.050 -0.006 0.000 0.739 141 N CB -0.971 37.516 38.487 0.001 0.000 1.113 141 N HN 0.359 nan 8.380 nan 0.000 0.561 142 V N 0.243 120.103 119.914 -0.090 0.000 2.607 142 V HA 0.354 4.475 4.120 0.001 0.000 0.289 142 V C 0.760 176.701 176.094 -0.255 0.000 1.053 142 V CA -0.595 61.607 62.300 -0.163 0.000 0.996 142 V CB 1.804 33.512 31.823 -0.192 0.000 0.995 142 V HN -0.024 nan 8.190 nan 0.000 0.476 143 V N 6.137 125.884 119.914 -0.279 0.000 2.394 143 V HA 0.466 4.587 4.120 0.001 0.000 0.282 143 V C -0.140 175.695 176.094 -0.432 0.000 1.031 143 V CA -0.312 61.736 62.300 -0.420 0.000 0.881 143 V CB 1.534 33.166 31.823 -0.318 0.000 0.982 143 V HN 0.637 nan 8.190 nan 0.000 0.451 144 I N 5.219 125.442 120.570 -0.579 0.000 2.382 144 I HA 0.399 4.570 4.170 0.001 0.000 0.286 144 I C 0.079 176.014 176.117 -0.303 0.000 1.002 144 I CA -0.392 60.649 61.300 -0.433 0.000 1.135 144 I CB 1.426 39.075 38.000 -0.586 0.000 1.288 144 I HN 0.540 nan 8.210 nan 0.000 0.448 145 N N 4.763 123.368 118.700 -0.158 0.000 2.379 145 N HA 0.185 4.926 4.740 0.001 0.000 0.260 145 N C -0.375 175.140 175.510 0.009 0.000 1.254 145 N CA -0.480 52.548 53.050 -0.036 0.000 0.958 145 N CB 0.650 39.137 38.487 -0.000 0.000 1.208 145 N HN 0.560 nan 8.380 nan 0.000 0.532 146 Q N -0.987 118.844 119.800 0.052 0.000 2.394 146 Q HA 0.344 4.685 4.340 0.001 0.000 0.248 146 Q C 0.554 176.574 176.000 0.033 0.000 0.992 146 Q CA -0.031 55.806 55.803 0.056 0.000 0.888 146 Q CB 0.267 29.041 28.738 0.059 0.000 1.257 146 Q HN 0.756 nan 8.270 nan 0.000 0.462 147 G N 0.523 109.344 108.800 0.035 0.000 2.155 147 G HA2 -0.237 3.723 3.960 0.001 0.000 0.257 147 G HA3 -0.237 3.723 3.960 0.001 0.000 0.257 147 G C -0.161 174.750 174.900 0.018 0.000 0.983 147 G CA 0.118 45.232 45.100 0.023 0.000 0.676 147 G HN 0.535 nan 8.290 nan 0.000 0.528 148 V N 0.859 120.785 119.914 0.020 0.000 2.472 148 V HA 0.673 4.794 4.120 0.001 0.000 0.290 148 V C 0.576 176.683 176.094 0.020 0.000 1.037 148 V CA -0.020 62.286 62.300 0.010 0.000 0.908 148 V CB 1.835 33.653 31.823 -0.010 0.000 0.985 148 V HN 0.276 nan 8.190 nan 0.000 0.454 149 T N 5.961 120.524 114.554 0.015 0.000 2.797 149 T HA 0.579 4.929 4.350 0.001 0.000 0.279 149 T C -0.212 174.497 174.700 0.016 0.000 0.991 149 T CA -0.228 61.886 62.100 0.022 0.000 0.979 149 T CB 0.949 69.828 68.868 0.019 0.000 0.943 149 T HN 0.364 nan 8.240 nan 0.000 0.444 150 I N 3.113 123.699 120.570 0.027 0.000 2.307 150 I HA 0.326 4.497 4.170 0.001 0.000 0.289 150 I C 1.282 177.419 176.117 0.032 0.000 1.021 150 I CA -0.708 60.606 61.300 0.024 0.000 1.224 150 I CB 0.843 38.861 38.000 0.030 0.000 1.376 150 I HN 0.698 nan 8.210 nan 0.000 0.470 151 G N 4.620 113.434 108.800 0.024 0.000 2.559 151 G HA2 0.323 4.284 3.960 0.001 0.000 0.235 151 G HA3 0.323 4.284 3.960 0.001 0.000 0.235 151 G C 0.417 175.340 174.900 0.038 0.000 1.266 151 G CA -0.330 44.786 45.100 0.027 0.000 0.847 151 G HN 0.810 nan 8.290 nan 0.000 0.583 152 A N 1.230 124.075 122.820 0.041 0.000 2.520 152 A HA 0.418 4.739 4.320 0.001 0.000 0.235 152 A C 1.391 179.006 177.584 0.052 0.000 1.065 152 A CA 0.676 52.744 52.037 0.052 0.000 0.764 152 A CB -0.131 18.897 19.000 0.047 0.000 1.002 152 A HN 1.176 nan 8.150 nan 0.000 0.502 153 R N -0.231 120.309 120.500 0.068 0.000 3.951 153 R HA -0.137 4.203 4.340 0.001 0.000 0.352 153 R C 0.205 176.548 176.300 0.073 0.000 1.178 153 R CA 0.896 57.038 56.100 0.069 0.000 0.949 153 R CB -2.503 27.825 30.300 0.047 0.000 1.452 153 R HN 0.617 nan 8.270 nan 0.000 0.540 154 S N -0.303 115.438 115.700 0.069 0.000 2.652 154 S HA 0.628 5.098 4.470 0.001 0.000 0.270 154 S C 0.221 174.863 174.600 0.070 0.000 1.243 154 S CA -0.614 57.618 58.200 0.053 0.000 0.999 154 S CB 2.173 65.388 63.200 0.026 0.000 0.973 154 S HN 0.097 nan 8.310 nan 0.000 0.544 155 V N 1.806 121.730 119.914 0.016 0.000 2.656 155 V HA 0.484 4.605 4.120 0.001 0.000 0.307 155 V C -0.813 175.178 176.094 -0.171 0.000 1.051 155 V CA -0.696 61.568 62.300 -0.059 0.000 0.893 155 V CB 1.915 33.707 31.823 -0.050 0.000 0.999 155 V HN 0.633 nan 8.190 nan 0.000 0.426 156 V N 3.410 123.164 119.914 -0.268 0.000 2.384 156 V HA 0.722 4.842 4.120 0.001 0.000 0.287 156 V C 0.614 176.494 176.094 -0.356 0.000 1.020 156 V CA -0.626 61.524 62.300 -0.250 0.000 0.850 156 V CB 1.545 33.257 31.823 -0.186 0.000 0.987 156 V HN 1.042 nan 8.190 nan 0.000 0.436 157 A N 3.990 126.642 122.820 -0.279 0.000 2.425 157 A HA 0.692 5.012 4.320 0.001 0.000 0.242 157 A C 0.848 178.306 177.584 -0.210 0.000 1.077 157 A CA 0.333 52.210 52.037 -0.267 0.000 0.781 157 A CB 0.260 19.152 19.000 -0.178 0.000 1.020 157 A HN 1.468 nan 8.150 nan 0.000 0.494 158 A N 1.140 123.853 122.820 -0.178 0.000 2.498 158 A HA 0.393 4.714 4.320 0.001 0.000 0.239 158 A C 0.991 178.523 177.584 -0.087 0.000 1.068 158 A CA 0.760 52.731 52.037 -0.111 0.000 0.766 158 A CB -0.528 18.433 19.000 -0.065 0.000 1.003 158 A HN 1.905 nan 8.150 nan 0.000 0.497 159 N N -0.346 118.310 118.700 -0.073 0.000 2.800 159 N HA -0.160 4.580 4.740 0.001 0.000 0.250 159 N C -0.136 175.330 175.510 -0.074 0.000 1.078 159 N CA 1.220 54.233 53.050 -0.061 0.000 0.804 159 N CB -1.505 36.958 38.487 -0.040 0.000 1.135 159 N HN 0.651 nan 8.380 nan 0.000 0.565 160 S N -0.678 114.963 115.700 -0.098 0.000 2.601 160 S HA 0.543 5.014 4.470 0.001 0.000 0.271 160 S C 0.104 174.637 174.600 -0.113 0.000 1.305 160 S CA -0.507 57.633 58.200 -0.100 0.000 1.022 160 S CB 1.923 65.053 63.200 -0.117 0.000 0.940 160 S HN 0.149 nan 8.310 nan 0.000 0.525 161 V N 2.870 122.727 119.914 -0.095 0.000 2.384 161 V HA 0.368 4.488 4.120 0.001 0.000 0.287 161 V C -0.430 175.604 176.094 -0.100 0.000 1.020 161 V CA -0.683 61.554 62.300 -0.106 0.000 0.850 161 V CB 1.564 33.346 31.823 -0.069 0.000 0.987 161 V HN 0.648 nan 8.190 nan 0.000 0.436 162 V N 5.108 124.947 119.914 -0.126 0.000 2.350 162 V HA 0.371 4.492 4.120 0.001 0.000 0.276 162 V C 0.636 176.683 176.094 -0.078 0.000 1.028 162 V CA -0.402 61.838 62.300 -0.101 0.000 0.860 162 V CB 1.347 33.099 31.823 -0.120 0.000 0.990 162 V HN 0.874 nan 8.190 nan 0.000 0.453 163 N N 2.966 121.636 118.700 -0.049 0.000 2.322 163 N HA 0.140 4.881 4.740 0.001 0.000 0.181 163 N C 0.289 175.787 175.510 -0.021 0.000 1.088 163 N CA 0.289 53.323 53.050 -0.028 0.000 0.885 163 N CB 0.759 39.237 38.487 -0.015 0.000 1.013 163 N HN 0.718 nan 8.380 nan 0.000 0.472 164 Q N -0.150 119.634 119.800 -0.025 0.000 2.456 164 Q HA 0.266 4.607 4.340 0.001 0.000 0.284 164 Q C -1.467 174.522 176.000 -0.018 0.000 1.061 164 Q CA -0.894 54.900 55.803 -0.016 0.000 0.799 164 Q CB 1.794 30.524 28.738 -0.013 0.000 1.445 164 Q HN -0.019 nan 8.270 nan 0.000 0.411 165 D N 0.706 121.100 120.400 -0.010 0.000 2.515 165 D HA 0.048 4.689 4.640 0.001 0.000 0.232 165 D C -0.799 175.494 176.300 -0.011 0.000 1.157 165 D CA 0.606 54.602 54.000 -0.007 0.000 0.871 165 D CB 0.598 41.398 40.800 -0.001 0.000 1.200 165 D HN 0.057 nan 8.370 nan 0.000 0.466 166 V N 3.984 123.893 119.914 -0.010 0.000 2.448 166 V HA 0.288 4.409 4.120 0.001 0.000 0.295 166 V C -2.101 173.991 176.094 -0.003 0.000 1.025 166 V CA -1.653 60.639 62.300 -0.012 0.000 0.859 166 V CB 1.900 33.711 31.823 -0.020 0.000 0.988 166 V HN 0.439 nan 8.190 nan 0.000 0.431 167 P HA 0.243 nan 4.420 nan 0.000 0.269 167 P C -2.686 174.619 177.300 0.007 0.000 1.215 167 P CA -1.421 61.681 63.100 0.003 0.000 0.780 167 P CB -0.202 31.498 31.700 0.000 0.000 0.898 168 P HA -0.064 nan 4.420 nan 0.000 0.267 168 P C -0.231 177.079 177.300 0.017 0.000 1.201 168 P CA 0.718 63.829 63.100 0.018 0.000 0.775 168 P CB -0.014 31.697 31.700 0.018 0.000 0.854 169 D N -1.037 119.377 120.400 0.023 0.000 2.723 169 D HA -0.117 4.523 4.640 0.001 0.000 0.236 169 D C -0.605 175.705 176.300 0.016 0.000 1.138 169 D CA 1.181 55.195 54.000 0.023 0.000 0.676 169 D CB -1.650 39.161 40.800 0.018 0.000 1.069 169 D HN 0.347 nan 8.370 nan 0.000 0.430 170 T N 0.370 114.932 114.554 0.013 0.000 2.903 170 T HA 0.540 4.891 4.350 0.001 0.000 0.299 170 T C -0.550 174.145 174.700 -0.009 0.000 1.093 170 T CA -0.769 61.331 62.100 0.001 0.000 1.002 170 T CB 2.514 71.379 68.868 -0.006 0.000 1.127 170 T HN 0.109 nan 8.240 nan 0.000 0.488 171 L N 4.148 125.359 121.223 -0.020 0.000 2.305 171 L HA 0.801 5.141 4.340 0.001 0.000 0.284 171 L C -0.634 176.203 176.870 -0.055 0.000 1.013 171 L CA -0.714 54.099 54.840 -0.045 0.000 0.819 171 L CB 0.702 42.737 42.059 -0.039 0.000 1.227 171 L HN 0.568 nan 8.230 nan 0.000 0.417 172 V N 2.080 121.949 119.914 -0.075 0.000 2.864 172 V HA 1.122 5.243 4.120 0.001 0.000 0.314 172 V C -0.024 176.014 176.094 -0.093 0.000 1.073 172 V CA 0.024 62.281 62.300 -0.071 0.000 0.956 172 V CB 1.252 33.036 31.823 -0.064 0.000 1.023 172 V HN 1.035 nan 8.190 nan 0.000 0.435 173 G N -0.411 108.342 108.800 -0.079 0.000 2.646 173 G HA2 0.893 4.854 3.960 0.001 0.000 0.291 173 G HA3 0.893 4.854 3.960 0.001 0.000 0.291 173 G C -0.273 174.587 174.900 -0.066 0.000 1.445 173 G CA 0.135 45.184 45.100 -0.084 0.000 0.814 173 G HN 2.318 nan 8.290 nan 0.000 0.495 174 G N -1.390 107.371 108.800 -0.065 0.000 2.541 174 G HA2 0.423 4.384 3.960 0.001 0.000 0.686 174 G HA3 0.423 4.384 3.960 0.001 0.000 0.686 174 G C -0.600 174.270 174.900 -0.050 0.000 1.286 174 G CA -0.037 45.033 45.100 -0.050 0.000 0.894 174 G HN 1.337 nan 8.290 nan 0.000 0.575 175 T N 3.324 117.855 114.554 -0.038 0.000 2.991 175 T HA 0.616 4.967 4.350 0.001 0.000 0.347 175 T C -1.568 173.117 174.700 -0.024 0.000 1.122 175 T CA -0.414 61.665 62.100 -0.034 0.000 1.062 175 T CB 1.487 70.337 68.868 -0.029 0.000 1.043 175 T HN 0.751 nan 8.240 nan 0.000 0.491 176 P HA 0.534 nan 4.420 nan 0.000 0.274 176 P C -0.440 176.838 177.300 -0.038 0.000 1.246 176 P CA -0.662 62.419 63.100 -0.031 0.000 0.795 176 P CB 0.627 32.313 31.700 -0.023 0.000 1.006 177 A N 2.531 125.321 122.820 -0.049 0.000 2.520 177 A HA 0.276 4.597 4.320 0.001 0.000 0.245 177 A C 0.460 178.018 177.584 -0.042 0.000 1.072 177 A CA -0.021 51.984 52.037 -0.054 0.000 0.761 177 A CB -0.199 18.760 19.000 -0.068 0.000 1.004 177 A HN 0.393 nan 8.150 nan 0.000 0.499 178 R N 1.207 121.683 120.500 -0.041 0.000 2.832 178 R HA 0.516 4.857 4.340 0.001 0.000 0.271 178 R C -0.633 175.646 176.300 -0.035 0.000 0.996 178 R CA -1.062 55.019 56.100 -0.032 0.000 0.977 178 R CB 1.110 31.393 30.300 -0.028 0.000 1.168 178 R HN 0.720 nan 8.270 nan 0.000 0.482 179 I N 3.127 123.680 120.570 -0.027 0.000 2.452 179 I HA -0.003 4.168 4.170 0.001 0.000 0.287 179 I C 1.413 177.514 176.117 -0.025 0.000 1.079 179 I CA 0.190 61.474 61.300 -0.026 0.000 1.387 179 I CB 0.573 38.562 38.000 -0.019 0.000 1.404 179 I HN 0.372 nan 8.210 nan 0.000 0.522 180 L N 6.451 127.656 121.223 -0.030 0.000 2.269 180 L HA 0.230 4.570 4.340 0.001 0.000 0.200 180 L C 0.644 177.502 176.870 -0.019 0.000 1.069 180 L CA 0.405 55.228 54.840 -0.027 0.000 0.804 180 L CB -0.073 41.963 42.059 -0.037 0.000 0.987 180 L HN 0.646 nan 8.230 nan 0.000 0.468 181 R N -1.682 118.808 120.500 -0.017 0.000 2.690 181 R HA 0.409 4.750 4.340 0.001 0.000 0.269 181 R C -1.093 175.204 176.300 -0.005 0.000 1.037 181 R CA -0.565 55.530 56.100 -0.009 0.000 0.877 181 R CB 1.414 31.711 30.300 -0.005 0.000 1.255 181 R HN -0.248 nan 8.270 nan 0.000 0.467 182 S N 0.694 116.394 115.700 -0.001 0.000 2.565 182 S HA 0.369 4.840 4.470 0.001 0.000 0.274 182 S C 0.464 175.069 174.600 0.008 0.000 1.309 182 S CA -0.782 57.420 58.200 0.003 0.000 1.043 182 S CB 0.495 63.697 63.200 0.003 0.000 0.939 182 S HN 0.572 nan 8.310 nan 0.000 0.504 183 L N 2.938 124.169 121.223 0.013 0.000 2.808 183 L HA 0.351 4.692 4.340 0.001 0.000 0.246 183 L C 1.152 178.033 176.870 0.018 0.000 1.153 183 L CA -0.078 54.775 54.840 0.021 0.000 0.956 183 L CB -0.069 42.010 42.059 0.032 0.000 1.270 183 L HN 0.528 nan 8.230 nan 0.000 0.528 184 K N 0.000 120.408 120.400 0.013 0.000 2.780 184 K HA 0.000 4.321 4.320 0.001 0.000 0.191 184 K CA 0.000 56.294 56.287 0.011 0.000 0.838 184 K CB 0.000 32.505 32.500 0.009 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543