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_J DATA FIRST_RESID 0 DATA SEQUENCE AXKXSELEKX LKGEHFDGAS AEIEALRSQA GRLKLEINQS LDEAERYALQ DATA SEQUENCE RELFGHLGHK SCVQPPFHCE FGKTIRIGDH TFINXNVVXL DGAPITIGDH DATA SEQUENCE VLIGPSTQFY TASHSLDYRR RQAWETICKP IVIEDDVWIG GNVVINQGVT DATA SEQUENCE IGARSVVAAN SVVNQDVPPD TLVGGTPARI LRSLK 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.586 177.584 0.003 0.000 1.274 0 A CA 0.000 52.039 52.037 0.003 0.000 0.836 0 A CB 0.000 19.003 19.000 0.005 0.000 0.831 5 E N 0.968 121.195 120.200 0.044 0.000 2.070 5 E HA -0.142 4.208 4.350 0.000 0.000 0.197 5 E C 1.766 178.372 176.600 0.010 0.000 1.004 5 E CA 1.517 57.970 56.400 0.089 0.000 0.805 5 E CB -0.369 29.409 29.700 0.131 0.000 0.744 5 E HN 0.635 nan 8.360 nan 0.000 0.451 6 L N 1.119 122.316 121.223 -0.044 0.000 2.046 6 L HA -0.200 4.140 4.340 0.000 0.000 0.208 6 L C 2.336 179.109 176.870 -0.162 0.000 1.077 6 L CA 1.377 56.133 54.840 -0.141 0.000 0.747 6 L CB -0.062 41.932 42.059 -0.109 0.000 0.896 6 L HN 0.032 nan 8.230 nan 0.000 0.432 7 E N 0.480 120.625 120.200 -0.092 0.000 2.077 7 E HA -0.132 4.218 4.350 0.000 0.000 0.193 7 E C 0.957 177.506 176.600 -0.084 0.000 0.989 7 E CA 0.759 57.110 56.400 -0.081 0.000 0.800 7 E CB -0.082 29.592 29.700 -0.043 0.000 0.746 7 E HN 0.526 nan 8.360 nan 0.000 0.452 11 K N 0.089 120.434 120.400 -0.091 0.000 2.404 11 K HA 0.549 4.869 4.320 0.000 0.000 0.194 11 K C 1.052 177.633 176.600 -0.032 0.000 1.023 11 K CA 0.717 56.975 56.287 -0.049 0.000 1.094 11 K CB 0.267 32.744 32.500 -0.037 0.000 0.841 11 K HN 0.406 nan 8.250 nan 0.000 0.523 12 G N 1.089 109.870 108.800 -0.030 0.000 2.144 12 G HA2 -0.236 3.724 3.960 0.000 0.000 0.218 12 G HA3 -0.236 3.724 3.960 0.000 0.000 0.218 12 G C -0.330 174.569 174.900 -0.002 0.000 0.988 12 G CA -0.271 44.826 45.100 -0.006 0.000 0.659 12 G HN 0.343 nan 8.290 nan 0.000 0.522 13 E N -0.479 119.738 120.200 0.029 0.000 2.232 13 E HA 0.572 4.922 4.350 0.000 0.000 0.265 13 E C 0.138 176.863 176.600 0.208 0.000 1.001 13 E CA -0.918 55.506 56.400 0.040 0.000 0.870 13 E CB 0.917 30.650 29.700 0.055 0.000 1.175 13 E HN 0.540 nan 8.360 nan 0.000 0.407 14 H N 0.349 119.533 119.070 0.190 0.000 2.790 14 H HA 0.229 4.785 4.556 0.000 0.000 0.358 14 H C -0.598 174.882 175.328 0.254 0.000 1.103 14 H CA -0.077 56.077 56.048 0.176 0.000 1.426 14 H CB 0.339 30.132 29.762 0.052 0.000 1.424 14 H HN 0.301 nan 8.280 nan 0.000 0.599 15 F N -0.647 119.411 119.950 0.181 0.000 2.668 15 F HA 0.247 4.774 4.527 0.000 0.000 0.309 15 F C -1.277 174.572 175.800 0.081 0.000 1.117 15 F CA -1.396 56.663 58.000 0.098 0.000 0.951 15 F CB 1.212 40.254 39.000 0.070 0.000 1.323 15 F HN 0.288 nan 8.300 nan 0.000 0.451 16 D N 1.475 121.977 120.400 0.169 0.000 2.380 16 D HA 0.254 4.894 4.640 0.000 0.000 0.230 16 D C 1.186 177.605 176.300 0.199 0.000 1.154 16 D CA 0.178 54.220 54.000 0.069 0.000 0.859 16 D CB 1.654 42.485 40.800 0.053 0.000 1.045 16 D HN 0.878 nan 8.370 nan 0.000 0.495 17 G N 2.959 111.855 108.800 0.160 0.000 2.462 17 G HA2 -0.213 3.747 3.960 0.000 0.000 0.220 17 G HA3 -0.213 3.747 3.960 0.000 0.000 0.220 17 G C 1.211 176.248 174.900 0.228 0.000 1.121 17 G CA 0.762 46.053 45.100 0.318 0.000 0.758 17 G HN 0.577 nan 8.290 nan 0.000 0.559 18 A N 0.206 123.105 122.820 0.133 0.000 2.238 18 A HA 0.437 4.757 4.320 0.000 0.000 0.208 18 A C 1.582 179.218 177.584 0.087 0.000 1.177 18 A CA 0.734 52.829 52.037 0.097 0.000 0.804 18 A CB -0.345 18.681 19.000 0.043 0.000 0.823 18 A HN 0.409 nan 8.150 nan 0.000 0.482 19 S N -0.392 115.371 115.700 0.105 0.000 2.558 19 S HA 0.236 4.706 4.470 0.000 0.000 0.291 19 S C 1.451 176.096 174.600 0.076 0.000 1.306 19 S CA 0.172 58.422 58.200 0.083 0.000 1.056 19 S CB 0.707 63.962 63.200 0.092 0.000 0.836 19 S HN 0.885 nan 8.310 nan 0.000 0.504 20 A N 3.938 126.790 122.820 0.054 0.000 2.015 20 A HA -0.063 4.257 4.320 0.000 0.000 0.219 20 A C 1.923 179.536 177.584 0.049 0.000 1.163 20 A CA 1.536 53.602 52.037 0.049 0.000 0.646 20 A CB -0.597 18.424 19.000 0.034 0.000 0.806 20 A HN 0.986 nan 8.150 nan 0.000 0.448 21 E N -0.051 120.173 120.200 0.040 0.000 2.122 21 E HA -0.029 4.321 4.350 0.000 0.000 0.190 21 E C 1.796 178.416 176.600 0.033 0.000 0.977 21 E CA 0.806 57.221 56.400 0.026 0.000 0.820 21 E CB -0.374 29.328 29.700 0.004 0.000 0.770 21 E HN 0.637 nan 8.360 nan 0.000 0.462 22 I N 1.725 122.322 120.570 0.045 0.000 2.142 22 I HA -0.249 3.921 4.170 0.000 0.000 0.240 22 I C 2.679 178.913 176.117 0.194 0.000 1.078 22 I CA 1.474 62.821 61.300 0.077 0.000 1.343 22 I CB -0.352 37.711 38.000 0.105 0.000 1.046 22 I HN 0.131 nan 8.210 nan 0.000 0.405 23 E N 0.955 121.251 120.200 0.160 0.000 2.130 23 E HA -0.253 4.097 4.350 0.000 0.000 0.196 23 E C 2.217 178.891 176.600 0.123 0.000 0.998 23 E CA 1.439 57.927 56.400 0.147 0.000 0.806 23 E CB -0.020 29.742 29.700 0.104 0.000 0.738 23 E HN 0.507 nan 8.360 nan 0.000 0.459 24 A N 0.305 123.184 122.820 0.098 0.000 1.930 24 A HA -0.129 4.191 4.320 0.000 0.000 0.217 24 A C 2.039 179.678 177.584 0.092 0.000 1.175 24 A CA 0.885 52.968 52.037 0.075 0.000 0.627 24 A CB -0.388 18.643 19.000 0.052 0.000 0.815 24 A HN 0.313 nan 8.150 nan 0.000 0.443 25 L N -0.634 120.668 121.223 0.131 0.000 2.156 25 L HA 0.039 4.379 4.340 0.000 0.000 0.208 25 L C 2.414 179.425 176.870 0.235 0.000 1.095 25 L CA 1.544 56.489 54.840 0.175 0.000 0.770 25 L CB -0.404 41.766 42.059 0.184 0.000 0.914 25 L HN 0.409 nan 8.230 nan 0.000 0.439 26 R N -1.457 119.201 120.500 0.264 0.000 2.092 26 R HA -0.109 4.231 4.340 0.000 0.000 0.231 26 R C 2.226 178.557 176.300 0.052 0.000 1.119 26 R CA 1.443 57.615 56.100 0.120 0.000 0.970 26 R CB -0.056 30.314 30.300 0.117 0.000 0.864 26 R HN 0.344 nan 8.270 nan 0.000 0.440 27 S N 0.645 116.386 115.700 0.067 0.000 2.345 27 S HA -0.212 4.258 4.470 0.000 0.000 0.220 27 S C 1.754 176.370 174.600 0.026 0.000 1.031 27 S CA 1.333 59.557 58.200 0.039 0.000 0.996 27 S CB -0.230 62.995 63.200 0.041 0.000 0.882 27 S HN 0.424 nan 8.310 nan 0.000 0.445 28 Q N 1.081 120.901 119.800 0.034 0.000 2.062 28 Q HA -0.221 4.119 4.340 0.000 0.000 0.209 28 Q C 2.194 178.195 176.000 0.001 0.000 0.996 28 Q CA 1.848 57.662 55.803 0.017 0.000 0.859 28 Q CB -0.436 28.316 28.738 0.024 0.000 0.920 28 Q HN 0.531 nan 8.270 nan 0.000 0.415 29 A N 0.306 123.133 122.820 0.012 0.000 1.908 29 A HA -0.146 4.174 4.320 0.000 0.000 0.218 29 A C 2.292 179.863 177.584 -0.022 0.000 1.181 29 A CA 1.809 53.839 52.037 -0.012 0.000 0.627 29 A CB -1.438 17.560 19.000 -0.002 0.000 0.818 29 A HN 0.647 nan 8.150 nan 0.000 0.445 30 G N -0.644 108.147 108.800 -0.015 0.000 2.418 30 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 30 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 30 G C 1.739 176.635 174.900 -0.007 0.000 1.158 30 G CA 1.108 46.202 45.100 -0.010 0.000 0.771 30 G HN 0.609 nan 8.290 nan 0.000 0.545 31 R N -0.013 120.482 120.500 -0.008 0.000 2.073 31 R HA 0.066 4.406 4.340 0.000 0.000 0.234 31 R C 2.523 178.810 176.300 -0.022 0.000 1.134 31 R CA 1.185 57.279 56.100 -0.010 0.000 0.952 31 R CB -0.411 29.884 30.300 -0.009 0.000 0.850 31 R HN 0.381 nan 8.270 nan 0.000 0.433 32 L N 0.722 121.922 121.223 -0.038 0.000 2.093 32 L HA -0.120 4.220 4.340 0.000 0.000 0.208 32 L C 2.577 179.407 176.870 -0.066 0.000 1.085 32 L CA 1.371 56.172 54.840 -0.065 0.000 0.755 32 L CB -0.310 41.687 42.059 -0.103 0.000 0.904 32 L HN 0.192 nan 8.230 nan 0.000 0.435 33 K N -0.127 120.246 120.400 -0.045 0.000 2.057 33 K HA -0.219 4.101 4.320 0.000 0.000 0.207 33 K C 2.067 178.661 176.600 -0.010 0.000 1.049 33 K CA 1.327 57.602 56.287 -0.020 0.000 0.931 33 K CB -0.331 32.178 32.500 0.016 0.000 0.714 33 K HN 0.095 nan 8.250 nan 0.000 0.440 34 L N 1.992 123.215 121.223 -0.001 0.000 2.083 34 L HA -0.174 4.166 4.340 0.000 0.000 0.209 34 L C 1.768 178.636 176.870 -0.004 0.000 1.083 34 L CA 1.803 56.647 54.840 0.007 0.000 0.752 34 L CB -0.258 41.806 42.059 0.009 0.000 0.899 34 L HN 0.131 nan 8.230 nan 0.000 0.433 35 E N -0.477 119.713 120.200 -0.016 0.000 2.047 35 E HA -0.196 4.154 4.350 0.000 0.000 0.191 35 E C 2.231 178.816 176.600 -0.025 0.000 0.987 35 E CA 1.651 58.039 56.400 -0.020 0.000 0.799 35 E CB -0.200 29.483 29.700 -0.028 0.000 0.752 35 E HN 0.535 nan 8.360 nan 0.000 0.449 36 I N 1.674 122.220 120.570 -0.040 0.000 2.179 36 I HA -0.275 3.895 4.170 0.000 0.000 0.242 36 I C 1.749 177.854 176.117 -0.021 0.000 1.088 36 I CA 0.879 62.152 61.300 -0.044 0.000 1.357 36 I CB -0.211 37.742 38.000 -0.079 0.000 1.051 36 I HN 0.084 nan 8.210 nan 0.000 0.409 37 N N 0.397 119.088 118.700 -0.015 0.000 2.453 37 N HA -0.139 4.601 4.740 0.000 0.000 0.183 37 N C 1.401 176.915 175.510 0.007 0.000 1.041 37 N CA 0.920 53.966 53.050 -0.005 0.000 0.900 37 N CB -0.073 38.408 38.487 -0.010 0.000 0.961 37 N HN 0.551 nan 8.380 nan 0.000 0.443 38 Q N -0.652 119.150 119.800 0.004 0.000 2.247 38 Q HA 0.169 4.509 4.340 0.000 0.000 0.211 38 Q C -0.029 175.974 176.000 0.006 0.000 0.861 38 Q CA -0.186 55.622 55.803 0.008 0.000 0.949 38 Q CB 0.720 29.463 28.738 0.008 0.000 1.115 38 Q HN 0.017 nan 8.270 nan 0.000 0.507 39 S N 0.390 116.091 115.700 0.003 0.000 2.531 39 S HA 0.172 4.642 4.470 0.000 0.000 0.279 39 S C 0.809 175.415 174.600 0.010 0.000 1.305 39 S CA -0.252 57.950 58.200 0.003 0.000 1.058 39 S CB 0.462 63.661 63.200 -0.001 0.000 0.899 39 S HN 0.338 nan 8.310 nan 0.000 0.493 40 L N 2.710 123.939 121.223 0.010 0.000 2.554 40 L HA 0.284 4.624 4.340 0.000 0.000 0.225 40 L C 0.487 177.365 176.870 0.013 0.000 1.104 40 L CA 0.123 54.970 54.840 0.012 0.000 0.866 40 L CB 0.075 42.140 42.059 0.011 0.000 1.047 40 L HN 0.557 nan 8.230 nan 0.000 0.468 41 D N 0.305 120.713 120.400 0.013 0.000 2.427 41 D HA 0.044 4.684 4.640 0.000 0.000 0.226 41 D C 0.916 177.229 176.300 0.021 0.000 1.076 41 D CA -0.139 53.869 54.000 0.014 0.000 0.849 41 D CB 1.558 42.365 40.800 0.011 0.000 1.052 41 D HN 0.025 nan 8.370 nan 0.000 0.515 42 E N 2.808 123.021 120.200 0.022 0.000 2.147 42 E HA -0.254 4.096 4.350 0.000 0.000 0.199 42 E C 1.578 178.208 176.600 0.050 0.000 1.005 42 E CA 1.671 58.090 56.400 0.031 0.000 0.810 42 E CB 0.163 29.871 29.700 0.014 0.000 0.736 42 E HN 0.583 nan 8.360 nan 0.000 0.460 43 A N 0.381 123.223 122.820 0.036 0.000 2.016 43 A HA -0.146 4.174 4.320 0.000 0.000 0.217 43 A C 2.032 179.662 177.584 0.076 0.000 1.162 43 A CA 1.251 53.320 52.037 0.053 0.000 0.662 43 A CB -0.326 18.689 19.000 0.025 0.000 0.812 43 A HN 0.376 nan 8.150 nan 0.000 0.450 44 E N 0.018 120.245 120.200 0.046 0.000 2.086 44 E HA -0.120 4.230 4.350 0.000 0.000 0.190 44 E C 2.110 178.722 176.600 0.021 0.000 0.975 44 E CA 0.339 56.756 56.400 0.028 0.000 0.813 44 E CB -0.146 29.561 29.700 0.013 0.000 0.768 44 E HN 0.548 nan 8.360 nan 0.000 0.457 45 R N -0.345 120.174 120.500 0.031 0.000 2.091 45 R HA -0.185 4.155 4.340 0.000 0.000 0.238 45 R C 2.369 178.676 176.300 0.011 0.000 1.136 45 R CA 1.691 57.798 56.100 0.011 0.000 0.959 45 R CB -0.587 29.729 30.300 0.026 0.000 0.856 45 R HN 0.318 nan 8.270 nan 0.000 0.437 46 Y N 1.098 121.372 120.300 -0.043 0.000 2.242 46 Y HA -0.137 4.413 4.550 0.000 0.000 0.291 46 Y C 2.292 178.163 175.900 -0.049 0.000 1.137 46 Y CA 1.214 59.288 58.100 -0.044 0.000 1.181 46 Y CB -0.198 38.238 38.460 -0.040 0.000 0.989 46 Y HN 0.053 nan 8.280 nan 0.000 0.527 47 A N 0.231 123.066 122.820 0.026 0.000 1.898 47 A HA -0.136 4.184 4.320 0.000 0.000 0.216 47 A C 2.245 179.753 177.584 -0.128 0.000 1.181 47 A CA 1.728 53.736 52.037 -0.048 0.000 0.620 47 A CB -1.063 17.947 19.000 0.017 0.000 0.819 47 A HN 0.540 nan 8.150 nan 0.000 0.442 48 L N -0.979 120.177 121.223 -0.112 0.000 2.046 48 L HA -0.251 4.089 4.340 0.000 0.000 0.208 48 L C 2.864 179.590 176.870 -0.240 0.000 1.077 48 L CA 1.600 56.355 54.840 -0.142 0.000 0.747 48 L CB -0.612 41.382 42.059 -0.107 0.000 0.896 48 L HN 0.464 nan 8.230 nan 0.000 0.432 49 Q N -0.293 119.331 119.800 -0.292 0.000 2.181 49 Q HA -0.213 4.127 4.340 0.000 0.000 0.205 49 Q C 2.245 178.006 176.000 -0.399 0.000 0.980 49 Q CA 1.398 56.938 55.803 -0.439 0.000 0.862 49 Q CB -0.065 28.498 28.738 -0.291 0.000 0.905 49 Q HN 0.410 nan 8.270 nan 0.000 0.429 50 R N 0.223 120.512 120.500 -0.351 0.000 2.236 50 R HA -0.064 4.276 4.340 0.000 0.000 0.208 50 R C 1.621 177.821 176.300 -0.165 0.000 1.036 50 R CA 0.774 56.718 56.100 -0.260 0.000 1.001 50 R CB 0.173 30.288 30.300 -0.309 0.000 0.896 50 R HN 0.339 nan 8.270 nan 0.000 0.464 51 E N 0.289 120.385 120.200 -0.173 0.000 2.216 51 E HA -0.137 4.213 4.350 0.000 0.000 0.192 51 E C 1.662 178.172 176.600 -0.150 0.000 0.988 51 E CA 0.564 56.889 56.400 -0.126 0.000 0.834 51 E CB 0.104 29.741 29.700 -0.106 0.000 0.772 51 E HN 0.152 nan 8.360 nan 0.000 0.479 52 L N 0.172 121.230 121.223 -0.276 0.000 2.049 52 L HA 0.064 4.404 4.340 0.000 0.000 0.203 52 L C 0.343 177.054 176.870 -0.266 0.000 1.074 52 L CA 1.111 55.740 54.840 -0.351 0.000 0.749 52 L CB 0.016 41.702 42.059 -0.621 0.000 0.907 52 L HN -0.161 nan 8.230 nan 0.000 0.439 53 F N -0.321 119.574 119.950 -0.091 0.000 2.378 53 F HA 0.394 4.921 4.527 0.000 0.000 0.319 53 F C 1.722 177.499 175.800 -0.039 0.000 1.155 53 F CA -0.335 57.621 58.000 -0.073 0.000 1.157 53 F CB 0.128 39.043 39.000 -0.141 0.000 1.252 53 F HN -0.044 nan 8.300 nan 0.000 0.550 54 G N -1.082 107.851 108.800 0.223 0.000 2.448 54 G HA2 -0.096 3.864 3.960 0.000 0.000 0.218 54 G HA3 -0.096 3.864 3.960 0.000 0.000 0.218 54 G C -0.403 174.607 174.900 0.184 0.000 1.135 54 G CA 0.883 46.069 45.100 0.144 0.000 0.784 54 G HN 0.643 nan 8.290 nan 0.000 0.543 55 H N -2.187 116.912 119.070 0.048 0.000 3.129 55 H HA 0.504 5.060 4.556 0.000 0.000 0.342 55 H C -2.030 173.275 175.328 -0.040 0.000 1.092 55 H CA -0.876 55.172 56.048 0.001 0.000 1.310 55 H CB 1.622 31.370 29.762 -0.022 0.000 1.932 55 H HN 0.065 nan 8.280 nan 0.000 0.507 56 L N 4.682 125.640 121.223 -0.442 0.000 2.372 56 L HA 0.758 5.098 4.340 0.000 0.000 0.274 56 L C -0.006 176.615 176.870 -0.416 0.000 0.988 56 L CA 0.057 54.688 54.840 -0.348 0.000 0.833 56 L CB 1.434 43.349 42.059 -0.240 0.000 1.236 56 L HN 0.782 nan 8.230 nan 0.000 0.410 57 G N 1.753 110.421 108.800 -0.221 0.000 2.621 57 G HA2 0.173 4.133 3.960 0.000 0.000 0.271 57 G HA3 0.173 4.133 3.960 0.000 0.000 0.271 57 G C -0.857 174.052 174.900 0.015 0.000 1.236 57 G CA -0.507 44.545 45.100 -0.081 0.000 0.958 57 G HN 0.871 nan 8.290 nan 0.000 0.512 58 H N 0.334 119.351 119.070 -0.089 0.000 3.070 58 H HA 0.096 4.653 4.556 0.000 0.000 0.313 58 H C 0.843 176.008 175.328 -0.272 0.000 0.997 58 H CA 0.757 56.713 56.048 -0.152 0.000 1.438 58 H CB 0.400 30.053 29.762 -0.182 0.000 1.455 58 H HN 0.470 nan 8.280 nan 0.000 0.575 59 K N 1.945 121.918 120.400 -0.712 0.000 3.209 59 K HA -0.173 4.147 4.320 0.000 0.000 0.289 59 K C -0.481 175.971 176.600 -0.247 0.000 1.191 59 K CA 0.991 56.938 56.287 -0.567 0.000 0.851 59 K CB -2.040 30.091 32.500 -0.615 0.000 1.242 59 K HN 0.558 nan 8.250 nan 0.000 0.480 60 S N 0.062 115.688 115.700 -0.124 0.000 2.541 60 S HA 0.439 4.909 4.470 0.000 0.000 0.283 60 S C 0.018 174.674 174.600 0.094 0.000 1.196 60 S CA -0.693 57.507 58.200 0.000 0.000 1.062 60 S CB 2.306 65.490 63.200 -0.026 0.000 1.009 60 S HN 0.396 nan 8.310 nan 0.000 0.502 61 C N 3.699 123.059 119.300 0.101 0.000 2.441 61 C HA 0.775 5.235 4.460 0.000 0.000 0.318 61 C C -0.921 174.042 174.990 -0.044 0.000 1.222 61 C CA -0.310 58.777 59.018 0.115 0.000 1.474 61 C CB -0.154 27.731 27.740 0.242 0.000 2.125 61 C HN 0.645 nan 8.230 nan 0.000 0.479 62 V N 7.409 127.281 119.914 -0.071 0.000 2.407 62 V HA 0.404 4.524 4.120 0.000 0.000 0.291 62 V C -0.515 175.514 176.094 -0.108 0.000 1.018 62 V CA -0.353 61.831 62.300 -0.193 0.000 0.842 62 V CB 1.431 33.093 31.823 -0.270 0.000 0.996 62 V HN 0.831 nan 8.190 nan 0.000 0.426 63 Q N 6.404 126.126 119.800 -0.131 0.000 2.288 63 Q HA 0.338 4.678 4.340 0.000 0.000 0.258 63 Q C -2.306 173.703 176.000 0.015 0.000 0.957 63 Q CA -1.761 54.027 55.803 -0.026 0.000 0.919 63 Q CB 1.635 30.370 28.738 -0.005 0.000 1.185 63 Q HN 0.454 nan 8.270 nan 0.000 0.408 64 P HA 0.198 nan 4.420 nan 0.000 0.272 64 P C -2.412 174.903 177.300 0.026 0.000 1.223 64 P CA -1.131 61.984 63.100 0.026 0.000 0.784 64 P CB -0.043 31.666 31.700 0.016 0.000 0.923 65 P HA 0.359 nan 4.420 nan 0.000 0.282 65 P C -1.344 175.859 177.300 -0.162 0.000 1.249 65 P CA -0.220 62.827 63.100 -0.088 0.000 0.806 65 P CB 0.651 32.302 31.700 -0.083 0.000 0.984 66 F N 2.779 122.482 119.950 -0.412 0.000 2.507 66 F HA 0.403 4.930 4.527 0.000 0.000 0.325 66 F C -0.502 174.998 175.800 -0.500 0.000 1.116 66 F CA -0.508 57.287 58.000 -0.342 0.000 0.930 66 F CB 1.443 40.375 39.000 -0.115 0.000 1.146 66 F HN 0.288 nan 8.300 nan 0.000 0.447 67 H N 5.262 123.921 119.070 -0.684 0.000 2.547 67 H HA 0.613 5.169 4.556 0.000 0.000 0.342 67 H C -0.612 174.338 175.328 -0.630 0.000 1.048 67 H CA -0.595 55.173 56.048 -0.466 0.000 1.204 67 H CB 1.408 31.021 29.762 -0.249 0.000 1.493 67 H HN 0.942 nan 8.280 nan 0.000 0.511 68 C N 0.827 120.002 119.300 -0.208 0.000 3.321 68 C HA 0.397 4.857 4.460 0.000 0.000 0.329 68 C C 1.085 176.006 174.990 -0.115 0.000 1.394 68 C CA -0.688 58.255 59.018 -0.124 0.000 1.291 68 C CB 1.880 29.666 27.740 0.077 0.000 1.606 68 C HN 0.873 nan 8.230 nan 0.000 0.463 69 E N -0.407 119.672 120.200 -0.203 0.000 2.132 69 E HA 0.210 4.560 4.350 0.000 0.000 0.193 69 E C 0.773 176.952 176.600 -0.701 0.000 0.951 69 E CA 1.210 57.282 56.400 -0.547 0.000 0.843 69 E CB 0.108 29.297 29.700 -0.851 0.000 0.807 69 E HN 0.767 nan 8.360 nan 0.000 0.467 70 F N -1.764 118.227 119.950 0.069 0.000 2.667 70 F HA 0.361 4.888 4.527 0.000 0.000 0.288 70 F C 1.758 177.596 175.800 0.063 0.000 1.086 70 F CA 0.432 58.465 58.000 0.055 0.000 1.297 70 F CB 0.343 39.367 39.000 0.040 0.000 1.059 70 F HN 0.147 nan 8.300 nan 0.000 0.624 71 G N 0.730 109.682 108.800 0.253 0.000 2.779 71 G HA2 -0.374 3.586 3.960 0.000 0.000 0.230 71 G HA3 -0.374 3.586 3.960 0.000 0.000 0.230 71 G C 1.603 176.653 174.900 0.250 0.000 1.243 71 G CA 0.808 46.050 45.100 0.237 0.000 0.769 71 G HN 0.172 nan 8.290 nan 0.000 0.516 72 K N 1.146 121.656 120.400 0.183 0.000 2.209 72 K HA -0.031 4.289 4.320 0.000 0.000 0.204 72 K C 2.664 179.337 176.600 0.122 0.000 1.048 72 K CA 1.961 58.328 56.287 0.133 0.000 0.940 72 K CB -0.640 31.912 32.500 0.086 0.000 0.729 72 K HN 0.784 nan 8.250 nan 0.000 0.451 73 T N -1.374 113.260 114.554 0.133 0.000 3.148 73 T HA 0.161 4.511 4.350 0.000 0.000 0.253 73 T C 1.050 175.806 174.700 0.094 0.000 1.134 73 T CA -0.007 62.146 62.100 0.089 0.000 1.051 73 T CB -0.142 68.774 68.868 0.080 0.000 0.959 73 T HN -0.049 nan 8.240 nan 0.000 0.525 74 I N 2.048 122.701 120.570 0.138 0.000 2.331 74 I HA 0.447 4.617 4.170 0.000 0.000 0.292 74 I C 0.091 176.217 176.117 0.015 0.000 0.998 74 I CA -0.893 60.450 61.300 0.073 0.000 1.267 74 I CB 1.086 39.171 38.000 0.140 0.000 1.386 74 I HN -0.008 nan 8.210 nan 0.000 0.476 75 R N 6.978 127.449 120.500 -0.050 0.000 2.575 75 R HA 0.738 5.078 4.340 0.000 0.000 0.293 75 R C -1.292 174.956 176.300 -0.087 0.000 0.983 75 R CA -0.775 55.313 56.100 -0.020 0.000 0.887 75 R CB 2.674 32.988 30.300 0.024 0.000 1.184 75 R HN 0.519 nan 8.270 nan 0.000 0.445 76 I N 1.188 121.708 120.570 -0.084 0.000 2.533 76 I HA 0.353 4.523 4.170 0.000 0.000 0.290 76 I C 0.797 176.915 176.117 0.001 0.000 1.056 76 I CA -0.677 60.546 61.300 -0.129 0.000 1.057 76 I CB 2.309 40.112 38.000 -0.329 0.000 1.240 76 I HN 0.764 nan 8.210 nan 0.000 0.423 77 G N 4.254 113.055 108.800 0.002 0.000 2.481 77 G HA2 0.162 4.122 3.960 0.000 0.000 0.251 77 G HA3 0.162 4.122 3.960 0.000 0.000 0.251 77 G C -0.480 174.414 174.900 -0.010 0.000 1.492 77 G CA -0.237 44.883 45.100 0.034 0.000 1.060 77 G HN 0.570 nan 8.290 nan 0.000 0.553 78 D N -1.057 119.312 120.400 -0.053 0.000 2.228 78 D HA 0.363 5.003 4.640 0.000 0.000 0.247 78 D C -0.316 175.842 176.300 -0.237 0.000 0.995 78 D CA -0.319 53.571 54.000 -0.183 0.000 0.903 78 D CB 1.056 41.726 40.800 -0.216 0.000 1.205 78 D HN 0.607 nan 8.370 nan 0.000 0.459 79 H N -1.071 117.907 119.070 -0.153 0.000 2.791 79 H HA -0.129 4.427 4.556 0.000 0.000 0.302 79 H C -0.489 174.775 175.328 -0.106 0.000 1.198 79 H CA 0.710 56.647 56.048 -0.185 0.000 1.145 79 H CB -1.378 28.154 29.762 -0.384 0.000 1.385 79 H HN 0.111 nan 8.280 nan 0.000 0.409 80 T N 0.707 115.271 114.554 0.018 0.000 2.797 80 T HA 0.441 4.791 4.350 0.000 0.000 0.279 80 T C -0.584 174.188 174.700 0.119 0.000 0.991 80 T CA -0.580 61.558 62.100 0.064 0.000 0.979 80 T CB 1.012 69.884 68.868 0.007 0.000 0.943 80 T HN 0.265 nan 8.240 nan 0.000 0.444 81 F N 4.556 124.506 119.950 -0.000 0.000 2.427 81 F HA 0.680 5.207 4.527 0.000 0.000 0.348 81 F C -1.185 174.629 175.800 0.023 0.000 1.125 81 F CA -1.263 56.738 58.000 0.001 0.000 0.989 81 F CB 0.554 39.554 39.000 0.001 0.000 1.165 81 F HN 0.423 nan 8.300 nan 0.000 0.442 82 I N 6.178 126.360 120.570 -0.647 0.000 2.378 82 I HA 0.263 4.433 4.170 0.000 0.000 0.291 82 I C 0.033 175.682 176.117 -0.780 0.000 0.992 82 I CA -0.685 60.303 61.300 -0.519 0.000 1.154 82 I CB 1.300 39.144 38.000 -0.260 0.000 1.315 82 I HN 0.593 nan 8.210 nan 0.000 0.448 86 V N 0.887 120.849 119.914 0.079 0.000 2.686 86 V HA 0.467 4.587 4.120 0.000 0.000 0.295 86 V C 0.652 176.685 176.094 -0.101 0.000 1.055 86 V CA -0.190 62.145 62.300 0.059 0.000 1.050 86 V CB 1.425 33.352 31.823 0.174 0.000 0.984 86 V HN -0.038 nan 8.190 nan 0.000 0.482 90 D N 0.722 121.254 120.400 0.220 0.000 2.772 90 D HA 0.135 4.775 4.640 0.000 0.000 0.272 90 D C 1.327 177.834 176.300 0.344 0.000 1.314 90 D CA 0.050 54.203 54.000 0.256 0.000 0.835 90 D CB 0.940 41.882 40.800 0.236 0.000 1.080 90 D HN 0.522 nan 8.370 nan 0.000 0.482 91 G N -0.019 108.982 108.800 0.335 0.000 2.470 91 G HA2 0.121 4.081 3.960 0.000 0.000 0.220 91 G HA3 0.121 4.081 3.960 0.000 0.000 0.220 91 G C 0.663 175.528 174.900 -0.058 0.000 1.121 91 G CA 0.660 45.830 45.100 0.117 0.000 0.766 91 G HN 0.607 nan 8.290 nan 0.000 0.553 92 A N -0.382 122.457 122.820 0.031 0.000 2.354 92 A HA 0.789 5.109 4.320 0.000 0.000 0.321 92 A C -2.747 174.860 177.584 0.039 0.000 1.125 92 A CA -1.674 50.364 52.037 0.002 0.000 0.799 92 A CB 1.391 20.404 19.000 0.021 0.000 1.293 92 A HN 0.015 nan 8.150 nan 0.000 0.452 93 P HA 0.273 nan 4.420 nan 0.000 0.267 93 P C -0.943 176.390 177.300 0.055 0.000 1.200 93 P CA 0.549 63.669 63.100 0.034 0.000 0.772 93 P CB 0.314 32.023 31.700 0.015 0.000 0.855 94 I N 2.043 122.643 120.570 0.050 0.000 2.448 94 I HA 0.187 4.357 4.170 0.000 0.000 0.281 94 I C -0.273 175.847 176.117 0.006 0.000 1.027 94 I CA -0.184 61.144 61.300 0.046 0.000 1.111 94 I CB 1.531 39.538 38.000 0.011 0.000 1.236 94 I HN 0.121 nan 8.210 nan 0.000 0.452 95 T N 7.138 121.707 114.554 0.025 0.000 2.758 95 T HA 0.618 4.968 4.350 0.000 0.000 0.285 95 T C -0.166 174.545 174.700 0.019 0.000 0.981 95 T CA -0.234 61.871 62.100 0.008 0.000 0.965 95 T CB 0.958 69.835 68.868 0.014 0.000 0.927 95 T HN 0.229 nan 8.240 nan 0.000 0.448 96 I N 2.280 122.842 120.570 -0.013 0.000 2.474 96 I HA 0.543 4.713 4.170 0.000 0.000 0.294 96 I C 1.109 177.234 176.117 0.014 0.000 1.005 96 I CA -0.649 60.657 61.300 0.009 0.000 1.113 96 I CB 1.894 39.871 38.000 -0.038 0.000 1.289 96 I HN 0.720 nan 8.210 nan 0.000 0.436 97 G N 3.672 112.498 108.800 0.045 0.000 2.546 97 G HA2 0.199 4.159 3.960 0.000 0.000 0.239 97 G HA3 0.199 4.159 3.960 0.000 0.000 0.239 97 G C -0.604 174.326 174.900 0.051 0.000 1.476 97 G CA -0.320 44.810 45.100 0.050 0.000 1.064 97 G HN 0.500 nan 8.290 nan 0.000 0.561 98 D N -0.812 119.632 120.400 0.075 0.000 2.264 98 D HA 0.378 5.018 4.640 0.000 0.000 0.249 98 D C -0.119 176.257 176.300 0.126 0.000 1.070 98 D CA 0.004 54.029 54.000 0.040 0.000 0.912 98 D CB 0.620 41.469 40.800 0.082 0.000 1.193 98 D HN 0.553 nan 8.370 nan 0.000 0.427 99 H N -1.676 117.475 119.070 0.135 0.000 2.770 99 H HA -0.125 4.431 4.556 0.000 0.000 0.309 99 H C -0.630 174.763 175.328 0.109 0.000 1.206 99 H CA -0.015 56.103 56.048 0.117 0.000 1.147 99 H CB -1.441 28.371 29.762 0.084 0.000 1.422 99 H HN -0.009 nan 8.280 nan 0.000 0.420 100 V N 1.443 121.466 119.914 0.181 0.000 2.481 100 V HA 0.362 4.482 4.120 0.000 0.000 0.286 100 V C 0.679 176.892 176.094 0.199 0.000 1.042 100 V CA -0.607 61.802 62.300 0.181 0.000 0.928 100 V CB 1.892 33.801 31.823 0.143 0.000 0.986 100 V HN 0.225 nan 8.190 nan 0.000 0.462 101 L N 5.859 127.229 121.223 0.245 0.000 2.333 101 L HA 0.641 4.981 4.340 0.000 0.000 0.280 101 L C -0.756 176.330 176.870 0.361 0.000 1.004 101 L CA -0.368 54.642 54.840 0.283 0.000 0.820 101 L CB 1.749 43.900 42.059 0.154 0.000 1.247 101 L HN 0.458 nan 8.230 nan 0.000 0.416 102 I N 2.191 122.928 120.570 0.278 0.000 2.447 102 I HA 0.406 4.576 4.170 0.000 0.000 0.287 102 I C 0.694 176.941 176.117 0.217 0.000 1.023 102 I CA -0.460 60.991 61.300 0.251 0.000 1.083 102 I CB 1.990 40.115 38.000 0.208 0.000 1.245 102 I HN 0.640 nan 8.210 nan 0.000 0.434 103 G N 6.181 115.132 108.800 0.250 0.000 2.616 103 G HA2 0.462 4.422 3.960 0.000 0.000 0.268 103 G HA3 0.462 4.422 3.960 0.000 0.000 0.268 103 G C -2.770 172.218 174.900 0.146 0.000 1.213 103 G CA -1.035 44.199 45.100 0.223 0.000 0.926 103 G HN 0.295 nan 8.290 nan 0.000 0.523 104 P HA 0.215 nan 4.420 nan 0.000 0.274 104 P C 0.225 177.578 177.300 0.090 0.000 1.231 104 P CA 0.121 63.282 63.100 0.102 0.000 0.790 104 P CB 1.113 32.874 31.700 0.102 0.000 0.951 105 S N -1.666 114.085 115.700 0.086 0.000 3.445 105 S HA -0.162 4.308 4.470 0.000 0.000 0.319 105 S C 0.493 175.131 174.600 0.063 0.000 1.209 105 S CA 1.203 59.448 58.200 0.075 0.000 0.934 105 S CB -2.761 60.477 63.200 0.062 0.000 0.999 105 S HN 0.637 nan 8.310 nan 0.000 0.582 106 T N 3.248 117.850 114.554 0.080 0.000 2.907 106 T HA 0.324 4.674 4.350 0.000 0.000 0.298 106 T C 0.261 175.006 174.700 0.073 0.000 1.017 106 T CA -0.107 62.026 62.100 0.055 0.000 1.118 106 T CB 0.539 69.460 68.868 0.088 0.000 0.948 106 T HN 0.207 nan 8.240 nan 0.000 0.531 107 Q N 2.388 122.135 119.800 -0.087 0.000 2.316 107 Q HA 0.413 4.753 4.340 0.000 0.000 0.264 107 Q C -1.205 174.589 176.000 -0.345 0.000 0.987 107 Q CA -0.302 55.394 55.803 -0.177 0.000 0.852 107 Q CB 1.939 30.406 28.738 -0.451 0.000 1.287 107 Q HN 0.623 nan 8.270 nan 0.000 0.448 108 F N 2.462 122.254 119.950 -0.263 0.000 2.403 108 F HA 0.316 4.843 4.527 0.000 0.000 0.355 108 F C -0.723 175.073 175.800 -0.006 0.000 1.119 108 F CA -0.898 57.000 58.000 -0.170 0.000 1.007 108 F CB 1.026 40.013 39.000 -0.021 0.000 1.194 108 F HN 0.370 nan 8.300 nan 0.000 0.443 109 Y N 1.527 121.901 120.300 0.122 0.000 2.593 109 Y HA 0.194 4.744 4.550 0.000 0.000 0.331 109 Y C 1.424 177.372 175.900 0.080 0.000 0.986 109 Y CA -1.892 56.259 58.100 0.084 0.000 1.262 109 Y CB 0.452 38.930 38.460 0.030 0.000 1.098 109 Y HN 0.600 nan 8.280 nan 0.000 0.506 110 T N -1.447 113.257 114.554 0.250 0.000 3.085 110 T HA 0.299 4.649 4.350 0.000 0.000 0.263 110 T C 0.843 175.617 174.700 0.124 0.000 1.127 110 T CA 0.378 62.577 62.100 0.165 0.000 1.103 110 T CB -0.000 68.954 68.868 0.145 0.000 0.921 110 T HN 0.498 nan 8.240 nan 0.000 0.510 111 A N 0.479 123.369 122.820 0.115 0.000 2.306 111 A HA 0.753 5.073 4.320 0.000 0.000 0.314 111 A C 0.111 177.653 177.584 -0.070 0.000 1.164 111 A CA -0.623 51.431 52.037 0.028 0.000 0.822 111 A CB 1.267 20.272 19.000 0.009 0.000 1.130 111 A HN 0.318 nan 8.150 nan 0.000 0.496 112 S N -0.274 115.340 115.700 -0.143 0.000 2.638 112 S HA 0.691 5.161 4.470 0.000 0.000 0.274 112 S C -1.248 173.165 174.600 -0.311 0.000 1.157 112 S CA -0.686 57.400 58.200 -0.190 0.000 0.826 112 S CB 0.961 64.145 63.200 -0.027 0.000 1.139 112 S HN 0.798 nan 8.310 nan 0.000 0.474 113 H N 0.123 119.231 119.070 0.063 0.000 2.855 113 H HA 0.493 5.049 4.556 0.000 0.000 0.363 113 H C -0.156 175.217 175.328 0.075 0.000 1.185 113 H CA -0.589 55.504 56.048 0.074 0.000 1.174 113 H CB 1.456 31.241 29.762 0.039 0.000 1.857 113 H HN 0.555 nan 8.280 nan 0.000 0.565 114 S N 0.014 115.851 115.700 0.228 0.000 2.585 114 S HA 0.095 4.565 4.470 0.000 0.000 0.273 114 S C 1.498 176.170 174.600 0.121 0.000 1.339 114 S CA -0.600 57.686 58.200 0.144 0.000 1.028 114 S CB 0.183 63.456 63.200 0.121 0.000 0.906 114 S HN 0.483 nan 8.310 nan 0.000 0.528 115 L N 1.573 122.851 121.223 0.091 0.000 2.376 115 L HA 0.077 4.417 4.340 0.000 0.000 0.219 115 L C 0.779 177.703 176.870 0.090 0.000 1.133 115 L CA 0.444 55.334 54.840 0.083 0.000 0.816 115 L CB -0.235 41.863 42.059 0.066 0.000 0.933 115 L HN 0.633 nan 8.230 nan 0.000 0.449 116 D N -0.325 120.117 120.400 0.070 0.000 2.336 116 D HA -0.059 4.581 4.640 0.000 0.000 0.249 116 D C 0.988 177.302 176.300 0.023 0.000 1.213 116 D CA -0.304 53.720 54.000 0.039 0.000 0.870 116 D CB 0.935 41.726 40.800 -0.015 0.000 1.076 116 D HN 0.219 nan 8.370 nan 0.000 0.483 117 Y N 4.025 124.332 120.300 0.011 0.000 2.333 117 Y HA -0.092 4.458 4.550 0.000 0.000 0.290 117 Y C 1.754 177.654 175.900 0.000 0.000 1.144 117 Y CA 0.971 59.071 58.100 0.000 0.000 1.228 117 Y CB -0.221 38.237 38.460 -0.004 0.000 0.985 117 Y HN 0.285 nan 8.280 nan 0.000 0.542 118 R N 0.542 120.502 120.500 -0.899 0.000 2.152 118 R HA -0.015 4.325 4.340 0.000 0.000 0.232 118 R C 1.643 177.789 176.300 -0.257 0.000 1.117 118 R CA 1.388 57.100 56.100 -0.648 0.000 0.981 118 R CB -0.213 29.737 30.300 -0.583 0.000 0.870 118 R HN 0.388 nan 8.270 nan 0.000 0.451 119 R N 0.037 120.440 120.500 -0.162 0.000 2.426 119 R HA 0.159 4.499 4.340 0.000 0.000 0.263 119 R C 1.010 177.286 176.300 -0.039 0.000 0.961 119 R CA 0.064 56.119 56.100 -0.075 0.000 1.086 119 R CB 0.467 30.758 30.300 -0.014 0.000 1.186 119 R HN 0.095 nan 8.270 nan 0.000 0.537 120 R N -0.540 119.945 120.500 -0.025 0.000 2.509 120 R HA 0.116 4.456 4.340 0.000 0.000 0.297 120 R C 1.081 177.412 176.300 0.051 0.000 0.951 120 R CA -0.032 56.066 56.100 -0.004 0.000 1.103 120 R CB 0.649 30.932 30.300 -0.028 0.000 1.283 120 R HN 0.201 nan 8.270 nan 0.000 0.534 121 Q N 0.127 119.944 119.800 0.028 0.000 2.435 121 Q HA 0.089 4.429 4.340 0.000 0.000 0.207 121 Q C 1.112 177.105 176.000 -0.012 0.000 0.956 121 Q CA 0.879 56.713 55.803 0.051 0.000 0.917 121 Q CB 0.539 29.291 28.738 0.023 0.000 0.997 121 Q HN 0.182 nan 8.270 nan 0.000 0.497 122 A N -0.846 121.945 122.820 -0.049 0.000 2.500 122 A HA 0.085 4.405 4.320 0.000 0.000 0.267 122 A C -0.654 176.907 177.584 -0.038 0.000 1.290 122 A CA -0.506 51.439 52.037 -0.153 0.000 0.928 122 A CB -0.148 18.751 19.000 -0.169 0.000 1.066 122 A HN 0.502 nan 8.150 nan 0.000 0.516 123 W N -0.097 121.120 121.300 -0.139 0.000 4.233 123 W HA -0.203 4.457 4.660 0.000 0.000 0.328 123 W C -0.152 176.308 176.519 -0.098 0.000 1.212 123 W CA 0.536 57.805 57.345 -0.126 0.000 0.752 123 W CB -2.506 26.901 29.460 -0.088 0.000 2.277 123 W HN 0.573 nan 8.180 nan 0.000 1.465 124 E N -0.035 120.179 120.200 0.024 0.000 2.608 124 E HA 0.250 4.600 4.350 0.000 0.000 0.259 124 E C 0.809 177.508 176.600 0.165 0.000 0.951 124 E CA 1.140 57.449 56.400 -0.153 0.000 0.945 124 E CB 0.301 29.679 29.700 -0.536 0.000 0.916 124 E HN -0.010 nan 8.360 nan 0.000 0.477 125 T N 2.803 117.447 114.554 0.150 0.000 2.912 125 T HA 0.580 4.930 4.350 0.000 0.000 0.299 125 T C -0.551 174.375 174.700 0.377 0.000 1.052 125 T CA -0.635 61.593 62.100 0.214 0.000 0.996 125 T CB 0.912 69.869 68.868 0.148 0.000 1.070 125 T HN 0.221 nan 8.240 nan 0.000 0.465 126 I N 1.768 122.483 120.570 0.241 0.000 2.436 126 I HA 0.426 4.596 4.170 0.000 0.000 0.289 126 I C -0.569 175.636 176.117 0.146 0.000 1.010 126 I CA -0.284 61.134 61.300 0.196 0.000 1.098 126 I CB 1.061 39.095 38.000 0.057 0.000 1.266 126 I HN 0.700 nan 8.210 nan 0.000 0.434 127 C N 6.119 125.507 119.300 0.146 0.000 2.319 127 C HA 0.578 5.038 4.460 0.000 0.000 0.335 127 C C -0.099 174.915 174.990 0.040 0.000 1.274 127 C CA -0.902 58.164 59.018 0.080 0.000 1.806 127 C CB 0.286 28.050 27.740 0.040 0.000 2.329 127 C HN 0.628 nan 8.230 nan 0.000 0.524 128 K N 3.791 124.220 120.400 0.048 0.000 2.422 128 K HA 0.520 4.840 4.320 0.000 0.000 0.251 128 K C -2.753 173.877 176.600 0.049 0.000 0.933 128 K CA -1.306 55.002 56.287 0.036 0.000 0.798 128 K CB 2.341 34.861 32.500 0.032 0.000 1.238 128 K HN 0.384 nan 8.250 nan 0.000 0.428 129 P HA 0.226 nan 4.420 nan 0.000 0.272 129 P C -0.647 176.694 177.300 0.069 0.000 1.230 129 P CA -0.155 62.977 63.100 0.054 0.000 0.788 129 P CB 0.820 32.541 31.700 0.035 0.000 0.949 130 I N 0.404 121.032 120.570 0.098 0.000 2.569 130 I HA 0.353 4.523 4.170 0.000 0.000 0.296 130 I C -0.437 175.749 176.117 0.115 0.000 1.028 130 I CA -1.066 60.304 61.300 0.118 0.000 1.082 130 I CB 2.349 40.470 38.000 0.202 0.000 1.264 130 I HN -0.022 nan 8.210 nan 0.000 0.429 131 V N 6.952 126.923 119.914 0.095 0.000 2.531 131 V HA 0.478 4.598 4.120 0.000 0.000 0.301 131 V C -0.352 175.799 176.094 0.095 0.000 1.034 131 V CA -0.435 61.914 62.300 0.082 0.000 0.865 131 V CB 1.994 33.849 31.823 0.052 0.000 0.995 131 V HN 0.452 nan 8.190 nan 0.000 0.424 132 I N 4.205 124.843 120.570 0.112 0.000 2.382 132 I HA 0.403 4.573 4.170 0.000 0.000 0.286 132 I C 0.439 176.610 176.117 0.089 0.000 1.002 132 I CA -0.319 61.050 61.300 0.115 0.000 1.135 132 I CB 1.549 39.657 38.000 0.180 0.000 1.288 132 I HN 0.625 nan 8.210 nan 0.000 0.448 133 E N 4.077 124.323 120.200 0.077 0.000 2.369 133 E HA 0.126 4.476 4.350 0.000 0.000 0.255 133 E C -0.731 175.923 176.600 0.090 0.000 1.172 133 E CA -0.811 55.631 56.400 0.071 0.000 0.932 133 E CB 0.715 30.449 29.700 0.058 0.000 1.040 133 E HN 0.400 nan 8.360 nan 0.000 0.454 134 D N 1.667 122.123 120.400 0.093 0.000 2.515 134 D HA -0.087 4.553 4.640 0.000 0.000 0.232 134 D C -0.090 176.288 176.300 0.129 0.000 1.157 134 D CA 0.972 55.047 54.000 0.126 0.000 0.871 134 D CB 0.143 41.022 40.800 0.131 0.000 1.200 134 D HN 0.406 nan 8.370 nan 0.000 0.466 135 D N -1.009 119.492 120.400 0.168 0.000 3.012 135 D HA -0.172 4.468 4.640 0.000 0.000 0.222 135 D C -0.457 175.934 176.300 0.152 0.000 1.167 135 D CA 0.322 54.409 54.000 0.146 0.000 0.854 135 D CB -1.064 39.782 40.800 0.077 0.000 1.107 135 D HN 0.083 nan 8.370 nan 0.000 0.421 136 V N 0.582 120.595 119.914 0.166 0.000 2.546 136 V HA 0.300 4.420 4.120 0.000 0.000 0.284 136 V C 0.203 176.464 176.094 0.278 0.000 1.050 136 V CA -0.389 62.020 62.300 0.181 0.000 0.981 136 V CB 1.515 33.422 31.823 0.140 0.000 0.990 136 V HN 0.229 nan 8.190 nan 0.000 0.474 137 W N 7.106 128.443 121.300 0.062 0.000 2.417 137 W HA 0.670 5.330 4.660 0.000 0.000 0.315 137 W C -1.034 175.517 176.519 0.052 0.000 1.045 137 W CA -1.798 55.588 57.345 0.068 0.000 1.221 137 W CB 0.853 30.348 29.460 0.059 0.000 1.309 137 W HN 0.365 nan 8.180 nan 0.000 0.453 138 I N 6.713 127.457 120.570 0.290 0.000 2.362 138 I HA 0.419 4.589 4.170 0.000 0.000 0.289 138 I C 1.205 177.315 176.117 -0.011 0.000 0.994 138 I CA -0.772 60.528 61.300 0.000 0.000 1.158 138 I CB 1.201 39.237 38.000 0.060 0.000 1.315 138 I HN 0.601 nan 8.210 nan 0.000 0.451 139 G N 3.890 112.527 108.800 -0.271 0.000 2.683 139 G HA2 0.414 4.374 3.960 0.000 0.000 0.260 139 G HA3 0.414 4.374 3.960 0.000 0.000 0.260 139 G C 0.243 175.159 174.900 0.026 0.000 1.238 139 G CA -0.334 44.692 45.100 -0.122 0.000 0.934 139 G HN 0.729 nan 8.290 nan 0.000 0.534 140 G N -1.695 107.148 108.800 0.071 0.000 2.476 140 G HA2 0.348 4.308 3.960 0.000 0.000 0.269 140 G HA3 0.348 4.308 3.960 0.000 0.000 0.269 140 G C 0.462 175.374 174.900 0.020 0.000 1.195 140 G CA 0.319 45.462 45.100 0.072 0.000 0.843 140 G HN 1.125 nan 8.290 nan 0.000 0.545 141 N N -1.219 117.493 118.700 0.020 0.000 2.747 141 N HA -0.204 4.536 4.740 0.000 0.000 0.249 141 N C -0.145 175.340 175.510 -0.042 0.000 1.107 141 N CA 0.774 53.823 53.050 -0.001 0.000 0.707 141 N CB -1.036 37.455 38.487 0.008 0.000 1.054 141 N HN 0.374 nan 8.380 nan 0.000 0.555 142 V N 0.398 120.269 119.914 -0.072 0.000 2.567 142 V HA 0.426 4.546 4.120 0.000 0.000 0.289 142 V C 0.644 176.613 176.094 -0.209 0.000 1.049 142 V CA -0.656 61.563 62.300 -0.134 0.000 0.969 142 V CB 1.827 33.555 31.823 -0.158 0.000 0.995 142 V HN 0.029 nan 8.190 nan 0.000 0.471 143 V N 5.841 125.616 119.914 -0.232 0.000 2.370 143 V HA 0.416 4.536 4.120 0.000 0.000 0.279 143 V C -0.155 175.717 176.094 -0.371 0.000 1.029 143 V CA -0.497 61.592 62.300 -0.353 0.000 0.870 143 V CB 1.443 33.124 31.823 -0.237 0.000 0.984 143 V HN 0.534 nan 8.190 nan 0.000 0.451 144 I N 4.970 125.223 120.570 -0.528 0.000 2.339 144 I HA 0.408 4.578 4.170 0.000 0.000 0.290 144 I C 0.394 176.330 176.117 -0.302 0.000 0.994 144 I CA -0.316 60.719 61.300 -0.441 0.000 1.191 144 I CB 1.188 38.778 38.000 -0.683 0.000 1.343 144 I HN 0.574 nan 8.210 nan 0.000 0.458 145 N N 4.724 123.339 118.700 -0.141 0.000 2.405 145 N HA 0.189 4.929 4.740 0.000 0.000 0.269 145 N C 0.049 175.574 175.510 0.025 0.000 1.249 145 N CA -0.490 52.554 53.050 -0.011 0.000 0.974 145 N CB 0.910 39.413 38.487 0.028 0.000 1.204 145 N HN 0.534 nan 8.380 nan 0.000 0.565 146 Q N -0.953 118.888 119.800 0.069 0.000 2.392 146 Q HA 0.279 4.619 4.340 0.000 0.000 0.262 146 Q C 0.659 176.684 176.000 0.042 0.000 1.003 146 Q CA 0.183 56.027 55.803 0.068 0.000 0.888 146 Q CB 0.286 29.067 28.738 0.071 0.000 1.260 146 Q HN 0.800 nan 8.270 nan 0.000 0.435 147 G N 0.885 109.711 108.800 0.043 0.000 2.184 147 G HA2 -0.261 3.699 3.960 0.000 0.000 0.264 147 G HA3 -0.261 3.699 3.960 0.000 0.000 0.264 147 G C 0.036 174.950 174.900 0.023 0.000 0.975 147 G CA 0.099 45.218 45.100 0.031 0.000 0.642 147 G HN 0.581 nan 8.290 nan 0.000 0.536 148 V N 1.041 120.967 119.914 0.019 0.000 2.649 148 V HA 0.591 4.711 4.120 0.000 0.000 0.292 148 V C 0.671 176.775 176.094 0.018 0.000 1.055 148 V CA 0.417 62.720 62.300 0.006 0.000 1.023 148 V CB 1.664 33.474 31.823 -0.022 0.000 0.992 148 V HN 0.266 nan 8.190 nan 0.000 0.480 149 T N 5.880 120.442 114.554 0.013 0.000 2.791 149 T HA 0.483 4.833 4.350 0.000 0.000 0.288 149 T C -0.303 174.405 174.700 0.014 0.000 0.999 149 T CA -0.297 61.816 62.100 0.022 0.000 0.952 149 T CB 0.628 69.510 68.868 0.022 0.000 0.938 149 T HN 0.288 nan 8.240 nan 0.000 0.444 150 I N 3.603 124.186 120.570 0.020 0.000 2.322 150 I HA 0.282 4.452 4.170 0.000 0.000 0.292 150 I C 1.311 177.445 176.117 0.028 0.000 1.060 150 I CA -0.467 60.840 61.300 0.012 0.000 1.309 150 I CB 0.155 38.163 38.000 0.013 0.000 1.415 150 I HN 0.666 nan 8.210 nan 0.000 0.492 151 G N 4.925 113.737 108.800 0.020 0.000 2.491 151 G HA2 0.384 4.344 3.960 0.000 0.000 0.242 151 G HA3 0.384 4.344 3.960 0.000 0.000 0.242 151 G C 0.348 175.270 174.900 0.037 0.000 1.266 151 G CA -0.367 44.748 45.100 0.026 0.000 0.844 151 G HN 0.849 nan 8.290 nan 0.000 0.571 152 A N 1.699 124.544 122.820 0.042 0.000 2.561 152 A HA 0.375 4.695 4.320 0.000 0.000 0.234 152 A C 1.448 179.062 177.584 0.051 0.000 1.055 152 A CA 0.864 52.933 52.037 0.052 0.000 0.756 152 A CB -0.147 18.882 19.000 0.048 0.000 0.986 152 A HN 1.185 nan 8.150 nan 0.000 0.505 153 R N -0.342 120.198 120.500 0.066 0.000 3.840 153 R HA -0.134 4.206 4.340 0.000 0.000 0.464 153 R C 0.204 176.545 176.300 0.068 0.000 0.986 153 R CA 0.991 57.130 56.100 0.064 0.000 1.305 153 R CB -2.350 27.976 30.300 0.043 0.000 1.950 153 R HN 0.671 nan 8.270 nan 0.000 0.526 154 S N 0.045 115.782 115.700 0.062 0.000 2.632 154 S HA 0.580 5.050 4.470 0.000 0.000 0.271 154 S C 0.172 174.803 174.600 0.051 0.000 1.260 154 S CA -0.623 57.603 58.200 0.043 0.000 1.010 154 S CB 2.386 65.597 63.200 0.018 0.000 0.965 154 S HN 0.090 nan 8.310 nan 0.000 0.534 155 V N 2.211 122.122 119.914 -0.004 0.000 2.540 155 V HA 0.463 4.583 4.120 0.000 0.000 0.302 155 V C -0.691 175.285 176.094 -0.197 0.000 1.035 155 V CA -0.651 61.590 62.300 -0.097 0.000 0.873 155 V CB 1.900 33.666 31.823 -0.095 0.000 0.992 155 V HN 0.657 nan 8.190 nan 0.000 0.428 156 V N 3.918 123.659 119.914 -0.289 0.000 2.384 156 V HA 0.691 4.812 4.120 0.000 0.000 0.287 156 V C 0.598 176.489 176.094 -0.338 0.000 1.020 156 V CA -0.642 61.508 62.300 -0.250 0.000 0.850 156 V CB 1.552 33.262 31.823 -0.187 0.000 0.987 156 V HN 1.020 nan 8.190 nan 0.000 0.436 157 A N 4.098 126.761 122.820 -0.263 0.000 2.425 157 A HA 0.695 5.015 4.320 0.000 0.000 0.242 157 A C 0.883 178.352 177.584 -0.193 0.000 1.077 157 A CA 0.324 52.209 52.037 -0.253 0.000 0.781 157 A CB 0.257 19.155 19.000 -0.170 0.000 1.020 157 A HN 1.482 nan 8.150 nan 0.000 0.494 158 A N 1.202 123.926 122.820 -0.161 0.000 2.561 158 A HA 0.345 4.665 4.320 0.000 0.000 0.234 158 A C 1.093 178.635 177.584 -0.071 0.000 1.055 158 A CA 0.880 52.862 52.037 -0.091 0.000 0.756 158 A CB -0.537 18.438 19.000 -0.042 0.000 0.986 158 A HN 1.957 nan 8.150 nan 0.000 0.505 159 N N -0.927 117.739 118.700 -0.057 0.000 2.863 159 N HA -0.191 4.549 4.740 0.000 0.000 0.245 159 N C 0.326 175.799 175.510 -0.061 0.000 1.001 159 N CA 1.517 54.539 53.050 -0.047 0.000 0.901 159 N CB -1.659 36.809 38.487 -0.030 0.000 1.124 159 N HN 1.274 nan 8.380 nan 0.000 0.582 160 S N -1.055 114.595 115.700 -0.083 0.000 2.600 160 S HA 0.517 4.987 4.470 0.000 0.000 0.265 160 S C 0.102 174.647 174.600 -0.092 0.000 1.325 160 S CA 0.019 58.168 58.200 -0.086 0.000 1.002 160 S CB 1.308 64.446 63.200 -0.104 0.000 0.921 160 S HN 0.207 nan 8.310 nan 0.000 0.554 161 V N 3.400 123.266 119.914 -0.079 0.000 2.443 161 V HA 0.433 4.553 4.120 0.000 0.000 0.293 161 V C -0.602 175.443 176.094 -0.081 0.000 1.021 161 V CA -0.769 61.480 62.300 -0.084 0.000 0.848 161 V CB 1.558 33.350 31.823 -0.050 0.000 0.998 161 V HN 0.782 nan 8.190 nan 0.000 0.424 162 V N 5.140 124.991 119.914 -0.106 0.000 2.350 162 V HA 0.408 4.528 4.120 0.000 0.000 0.276 162 V C 0.500 176.553 176.094 -0.069 0.000 1.028 162 V CA -0.302 61.944 62.300 -0.090 0.000 0.860 162 V CB 1.520 33.273 31.823 -0.116 0.000 0.990 162 V HN 0.890 nan 8.190 nan 0.000 0.453 163 N N 3.081 121.757 118.700 -0.041 0.000 2.227 163 N HA 0.113 4.853 4.740 0.000 0.000 0.196 163 N C 0.305 175.807 175.510 -0.015 0.000 1.142 163 N CA 0.078 53.116 53.050 -0.020 0.000 0.887 163 N CB 0.772 39.254 38.487 -0.008 0.000 1.022 163 N HN 0.892 nan 8.380 nan 0.000 0.500 164 Q N -0.845 118.942 119.800 -0.021 0.000 2.626 164 Q HA 0.393 4.734 4.340 0.000 0.000 0.300 164 Q C -1.583 174.407 176.000 -0.017 0.000 0.988 164 Q CA -0.872 54.923 55.803 -0.013 0.000 0.761 164 Q CB 0.947 29.680 28.738 -0.009 0.000 1.494 164 Q HN -0.219 nan 8.270 nan 0.000 0.439 165 D N 0.594 120.988 120.400 -0.010 0.000 2.474 165 D HA 0.139 4.779 4.640 0.000 0.000 0.232 165 D C -0.572 175.720 176.300 -0.014 0.000 1.177 165 D CA 0.312 54.307 54.000 -0.009 0.000 0.876 165 D CB 0.777 41.576 40.800 -0.001 0.000 1.208 165 D HN 0.293 nan 8.370 nan 0.000 0.464 166 V N 4.164 124.070 119.914 -0.014 0.000 2.384 166 V HA 0.279 4.399 4.120 0.000 0.000 0.287 166 V C -1.969 174.122 176.094 -0.006 0.000 1.020 166 V CA -1.521 60.769 62.300 -0.016 0.000 0.850 166 V CB 1.647 33.455 31.823 -0.025 0.000 0.987 166 V HN 0.470 nan 8.190 nan 0.000 0.436 167 P HA 0.274 nan 4.420 nan 0.000 0.272 167 P C -2.752 174.551 177.300 0.005 0.000 1.223 167 P CA -1.654 61.447 63.100 0.001 0.000 0.784 167 P CB 0.049 31.749 31.700 -0.001 0.000 0.923 168 P HA -0.042 nan 4.420 nan 0.000 0.270 168 P C -0.175 177.134 177.300 0.015 0.000 1.227 168 P CA 0.596 63.706 63.100 0.017 0.000 0.788 168 P CB -0.061 31.650 31.700 0.018 0.000 0.926 169 D N -1.398 119.014 120.400 0.020 0.000 2.686 169 D HA -0.131 4.509 4.640 0.000 0.000 0.235 169 D C -0.682 175.625 176.300 0.012 0.000 1.160 169 D CA 1.292 55.304 54.000 0.019 0.000 0.645 169 D CB -1.760 39.049 40.800 0.016 0.000 1.039 169 D HN 0.332 nan 8.370 nan 0.000 0.423 170 T N 0.354 114.914 114.554 0.009 0.000 2.993 170 T HA 0.460 4.810 4.350 0.000 0.000 0.312 170 T C -0.474 174.218 174.700 -0.013 0.000 1.115 170 T CA -0.768 61.330 62.100 -0.003 0.000 1.027 170 T CB 2.355 71.219 68.868 -0.007 0.000 1.116 170 T HN 0.112 nan 8.240 nan 0.000 0.464 171 L N 5.020 126.229 121.223 -0.023 0.000 2.265 171 L HA 0.795 5.135 4.340 0.000 0.000 0.289 171 L C -0.349 176.487 176.870 -0.058 0.000 1.033 171 L CA -0.477 54.334 54.840 -0.048 0.000 0.814 171 L CB 0.572 42.604 42.059 -0.045 0.000 1.203 171 L HN 0.584 nan 8.230 nan 0.000 0.423 172 V N 2.408 122.276 119.914 -0.077 0.000 2.919 172 V HA 1.126 5.246 4.120 0.000 0.000 0.316 172 V C -0.086 175.951 176.094 -0.095 0.000 1.077 172 V CA 0.134 62.390 62.300 -0.073 0.000 0.977 172 V CB 1.355 33.140 31.823 -0.063 0.000 1.039 172 V HN 1.026 nan 8.190 nan 0.000 0.441 173 G N -0.459 108.294 108.800 -0.079 0.000 2.601 173 G HA2 0.852 4.812 3.960 0.000 0.000 0.291 173 G HA3 0.852 4.812 3.960 0.000 0.000 0.291 173 G C -0.231 174.633 174.900 -0.061 0.000 1.456 173 G CA 0.136 45.187 45.100 -0.081 0.000 0.804 173 G HN 2.417 nan 8.290 nan 0.000 0.499 174 G N -1.373 107.392 108.800 -0.059 0.000 2.603 174 G HA2 0.407 4.367 3.960 0.000 0.000 0.686 174 G HA3 0.407 4.367 3.960 0.000 0.000 0.686 174 G C -0.535 174.339 174.900 -0.044 0.000 1.286 174 G CA 0.017 45.090 45.100 -0.045 0.000 0.871 174 G HN 1.422 nan 8.290 nan 0.000 0.568 175 T N 3.130 117.664 114.554 -0.033 0.000 2.963 175 T HA 0.615 4.965 4.350 0.000 0.000 0.328 175 T C -1.863 172.826 174.700 -0.019 0.000 1.048 175 T CA -0.425 61.658 62.100 -0.028 0.000 1.033 175 T CB 1.552 70.406 68.868 -0.023 0.000 1.010 175 T HN 0.754 nan 8.240 nan 0.000 0.469 176 P HA 0.538 nan 4.420 nan 0.000 0.275 176 P C -0.198 177.083 177.300 -0.032 0.000 1.227 176 P CA -0.572 62.513 63.100 -0.026 0.000 0.781 176 P CB 0.691 32.380 31.700 -0.018 0.000 0.906 177 A N 3.798 126.591 122.820 -0.044 0.000 2.507 177 A HA 0.288 4.608 4.320 0.000 0.000 0.235 177 A C 0.780 178.341 177.584 -0.038 0.000 1.070 177 A CA 0.076 52.084 52.037 -0.048 0.000 0.768 177 A CB -0.090 18.872 19.000 -0.063 0.000 1.011 177 A HN 0.775 nan 8.150 nan 0.000 0.502 178 R N 0.634 121.111 120.500 -0.037 0.000 2.905 178 R HA 0.750 5.090 4.340 0.000 0.000 0.260 178 R C -1.285 174.995 176.300 -0.032 0.000 1.086 178 R CA -0.987 55.096 56.100 -0.029 0.000 0.978 178 R CB 0.759 31.045 30.300 -0.024 0.000 1.215 178 R HN 0.396 nan 8.270 nan 0.000 0.480 179 I N 1.899 122.453 120.570 -0.026 0.000 2.618 179 I HA -0.032 4.138 4.170 0.000 0.000 0.284 179 I C 0.848 176.950 176.117 -0.025 0.000 1.146 179 I CA 0.135 61.420 61.300 -0.025 0.000 1.425 179 I CB 0.669 38.659 38.000 -0.018 0.000 1.383 179 I HN 0.552 nan 8.210 nan 0.000 0.562 180 L N 5.308 126.513 121.223 -0.029 0.000 2.445 180 L HA 0.350 4.690 4.340 0.000 0.000 0.207 180 L C 0.809 177.667 176.870 -0.020 0.000 1.053 180 L CA 0.043 54.867 54.840 -0.027 0.000 0.841 180 L CB 0.172 42.209 42.059 -0.037 0.000 1.074 180 L HN 0.559 nan 8.230 nan 0.000 0.479 181 R N -0.279 120.210 120.500 -0.019 0.000 2.561 181 R HA 0.247 4.587 4.340 0.000 0.000 0.266 181 R C -1.043 175.252 176.300 -0.008 0.000 1.091 181 R CA -0.327 55.766 56.100 -0.012 0.000 0.927 181 R CB 1.949 32.243 30.300 -0.010 0.000 1.240 181 R HN -0.060 nan 8.270 nan 0.000 0.449 182 S N 3.104 118.802 115.700 -0.003 0.000 2.562 182 S HA 0.219 4.689 4.470 0.000 0.000 0.281 182 S C 0.607 175.211 174.600 0.006 0.000 1.333 182 S CA -0.324 57.877 58.200 0.001 0.000 1.052 182 S CB 0.528 63.729 63.200 0.002 0.000 0.884 182 S HN 0.578 nan 8.310 nan 0.000 0.506 183 L N 3.161 124.390 121.223 0.010 0.000 2.808 183 L HA 0.352 4.692 4.340 0.000 0.000 0.246 183 L C 1.234 178.114 176.870 0.016 0.000 1.153 183 L CA -0.209 54.641 54.840 0.017 0.000 0.956 183 L CB -0.119 41.956 42.059 0.027 0.000 1.270 183 L HN 0.617 nan 8.230 nan 0.000 0.528 184 K N 0.000 120.407 120.400 0.012 0.000 2.780 184 K HA 0.000 4.320 4.320 0.000 0.000 0.191 184 K CA 0.000 56.293 56.287 0.010 0.000 0.838 184 K CB 0.000 32.505 32.500 0.008 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543