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 3ej0_1_A DATA FIRST_RESID 3 DATA SEQUENCE FSNVPAGKDL PQDFNVIIEI PAQSEPVKYE ADKALGLLVV DRFIGTGMRY DATA SEQUENCE PVNYGFIPQT LSGDGDPVDV LVITPFPLLA GSVVRARALG MLKMTDESGV DATA SEQUENCE DAKLVAVPHD KVCPMTANLK SIDDVPAYLK DQIKHFFEQY KALEKGKWVK DATA SEQUENCE VEGWDGIDAA HKEITDGVAN FKK 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.860 175.800 0.100 0.000 0.967 3 F CA 0.000 58.067 58.000 0.111 0.000 1.383 3 F CB 0.000 39.136 39.000 0.227 0.000 1.145 4 S N 0.140 115.994 115.700 0.256 0.000 2.595 4 S HA -0.026 4.449 4.470 0.007 0.000 0.235 4 S C 0.779 175.460 174.600 0.135 0.000 0.974 4 S CA 1.371 59.692 58.200 0.201 0.000 0.942 4 S CB -0.796 62.522 63.200 0.195 0.000 0.766 4 S HN 0.582 nan 8.310 nan 0.000 0.536 5 N N 0.214 118.974 118.700 0.101 0.000 2.184 5 N HA 0.217 4.962 4.740 0.007 0.000 0.206 5 N C -0.864 174.673 175.510 0.046 0.000 1.151 5 N CA -0.125 52.964 53.050 0.065 0.000 0.878 5 N CB 0.863 39.376 38.487 0.044 0.000 1.014 5 N HN 0.138 nan 8.380 nan 0.000 0.512 6 V N 3.116 123.065 119.914 0.057 0.000 2.521 6 V HA 0.165 4.290 4.120 0.007 0.000 0.286 6 V C -2.000 174.091 176.094 -0.005 0.000 1.034 6 V CA -1.475 60.841 62.300 0.027 0.000 1.045 6 V CB 0.521 32.364 31.823 0.034 0.000 0.974 6 V HN -0.019 nan 8.190 nan 0.000 0.480 7 P HA 0.073 nan 4.420 nan 0.000 0.266 7 P C 0.635 177.915 177.300 -0.033 0.000 1.195 7 P CA 0.151 63.239 63.100 -0.020 0.000 0.768 7 P CB 0.735 32.429 31.700 -0.010 0.000 0.838 8 A N 2.964 125.756 122.820 -0.047 0.000 1.978 8 A HA 0.214 4.539 4.320 0.007 0.000 0.220 8 A C 1.086 178.692 177.584 0.036 0.000 1.170 8 A CA 1.961 53.976 52.037 -0.036 0.000 0.636 8 A CB -1.035 17.929 19.000 -0.059 0.000 0.810 8 A HN 0.693 nan 8.150 nan 0.000 0.448 9 G N -3.028 105.791 108.800 0.032 0.000 2.442 9 G HA2 0.396 4.360 3.960 0.007 0.000 0.296 9 G HA3 0.396 4.360 3.960 0.007 0.000 0.296 9 G C -0.123 174.791 174.900 0.024 0.000 1.564 9 G CA -0.066 45.069 45.100 0.058 0.000 0.828 9 G HN -0.033 nan 8.290 nan 0.000 0.571 10 K N -0.760 119.646 120.400 0.010 0.000 2.211 10 K HA 0.088 4.412 4.320 0.007 0.000 0.203 10 K C 0.186 176.789 176.600 0.005 0.000 1.050 10 K CA 1.443 57.727 56.287 -0.004 0.000 0.945 10 K CB 0.276 32.761 32.500 -0.025 0.000 0.732 10 K HN 0.373 nan 8.250 nan 0.000 0.451 11 D N -0.304 120.107 120.400 0.018 0.000 2.752 11 D HA 0.119 4.763 4.640 0.007 0.000 0.242 11 D C -1.274 175.037 176.300 0.018 0.000 1.295 11 D CA -0.236 53.771 54.000 0.013 0.000 0.846 11 D CB 0.046 40.850 40.800 0.008 0.000 1.454 11 D HN -0.122 nan 8.370 nan 0.000 0.535 12 L N 2.366 123.600 121.223 0.019 0.000 2.439 12 L HA 0.355 4.699 4.340 0.007 0.000 0.269 12 L C -0.913 175.931 176.870 -0.043 0.000 1.179 12 L CA -0.898 53.950 54.840 0.015 0.000 0.828 12 L CB 0.632 42.700 42.059 0.015 0.000 1.106 12 L HN 0.239 nan 8.230 nan 0.000 0.467 13 P HA -0.012 nan 4.420 nan 0.000 0.261 13 P C 0.343 177.602 177.300 -0.070 0.000 1.268 13 P CA 0.189 63.235 63.100 -0.091 0.000 0.833 13 P CB 0.517 32.131 31.700 -0.144 0.000 1.231 14 Q N -0.173 119.527 119.800 -0.166 0.000 2.354 14 Q HA 0.035 4.380 4.340 0.007 0.000 0.203 14 Q C 0.058 176.160 176.000 0.170 0.000 0.933 14 Q CA 0.904 56.692 55.803 -0.026 0.000 0.901 14 Q CB -0.469 28.201 28.738 -0.112 0.000 1.007 14 Q HN 0.171 nan 8.270 nan 0.000 0.495 15 D N 0.518 120.990 120.400 0.121 0.000 2.454 15 D HA 0.368 5.013 4.640 0.007 0.000 0.247 15 D C -1.209 175.144 176.300 0.088 0.000 1.129 15 D CA -0.763 53.255 54.000 0.030 0.000 0.877 15 D CB 0.152 40.971 40.800 0.031 0.000 1.082 15 D HN 0.042 nan 8.370 nan 0.000 0.537 16 F N 0.901 120.858 119.950 0.011 0.000 2.664 16 F HA 0.637 5.170 4.527 0.011 0.000 0.329 16 F C -0.511 175.268 175.800 -0.036 0.000 1.090 16 F CA -1.181 56.808 58.000 -0.017 0.000 0.978 16 F CB 1.005 39.998 39.000 -0.013 0.000 1.378 16 F HN -0.087 nan 8.300 nan 0.000 0.495 17 N N 0.369 119.173 118.700 0.173 0.000 2.405 17 N HA 0.637 5.382 4.740 0.007 0.000 0.299 17 N C -1.571 173.968 175.510 0.048 0.000 1.075 17 N CA -0.498 52.565 53.050 0.021 0.000 0.884 17 N CB 2.421 40.889 38.487 -0.032 0.000 1.194 17 N HN 0.511 nan 8.380 nan 0.000 0.491 18 V N 2.500 122.375 119.914 -0.065 0.000 2.577 18 V HA 0.452 4.576 4.120 0.007 0.000 0.303 18 V C 0.122 176.032 176.094 -0.306 0.000 1.042 18 V CA -0.715 61.487 62.300 -0.163 0.000 0.872 18 V CB 1.808 33.593 31.823 -0.063 0.000 0.998 18 V HN 0.509 nan 8.190 nan 0.000 0.423 19 I N 5.478 125.687 120.570 -0.601 0.000 2.342 19 I HA 0.326 4.501 4.170 0.007 0.000 0.291 19 I C -0.313 175.513 176.117 -0.485 0.000 1.010 19 I CA -0.416 60.516 61.300 -0.614 0.000 1.308 19 I CB 1.165 38.554 38.000 -1.017 0.000 1.400 19 I HN 0.361 nan 8.210 nan 0.000 0.488 20 I N 6.668 127.078 120.570 -0.266 0.000 2.441 20 I HA 0.129 4.304 4.170 0.007 0.000 0.287 20 I C 1.028 177.067 176.117 -0.130 0.000 1.049 20 I CA 0.336 61.533 61.300 -0.172 0.000 1.381 20 I CB 1.026 38.961 38.000 -0.108 0.000 1.409 20 I HN 0.728 nan 8.210 nan 0.000 0.523 21 E N 4.980 125.137 120.200 -0.072 0.000 2.290 21 E HA 0.317 4.672 4.350 0.007 0.000 0.199 21 E C -0.168 176.428 176.600 -0.007 0.000 0.912 21 E CA 0.461 56.861 56.400 -0.001 0.000 0.924 21 E CB 0.850 30.613 29.700 0.104 0.000 0.901 21 E HN 0.463 nan 8.360 nan 0.000 0.487 22 I N 2.475 123.030 120.570 -0.026 0.000 2.468 22 I HA 0.285 4.460 4.170 0.007 0.000 0.284 22 I C -2.652 173.417 176.117 -0.080 0.000 1.038 22 I CA -2.565 58.684 61.300 -0.084 0.000 1.083 22 I CB 1.990 39.805 38.000 -0.308 0.000 1.223 22 I HN -0.236 nan 8.210 nan 0.000 0.443 23 P HA 0.086 nan 4.420 nan 0.000 0.269 23 P C -0.181 177.125 177.300 0.010 0.000 1.215 23 P CA -0.248 62.844 63.100 -0.014 0.000 0.780 23 P CB 0.628 32.324 31.700 -0.007 0.000 0.898 24 A N 3.131 125.965 122.820 0.024 0.000 2.565 24 A HA -0.018 4.306 4.320 0.007 0.000 0.237 24 A C 0.847 178.452 177.584 0.035 0.000 1.053 24 A CA 0.378 52.433 52.037 0.030 0.000 0.755 24 A CB -0.617 18.398 19.000 0.024 0.000 0.980 24 A HN 0.655 nan 8.150 nan 0.000 0.506 25 Q N -0.491 119.328 119.800 0.031 0.000 2.406 25 Q HA -0.191 4.154 4.340 0.007 0.000 0.236 25 Q C 0.614 176.650 176.000 0.059 0.000 0.799 25 Q CA 1.363 57.190 55.803 0.040 0.000 1.286 25 Q CB -2.887 25.875 28.738 0.039 0.000 1.615 25 Q HN 1.330 nan 8.270 nan 0.000 0.621 26 S N -0.245 115.495 115.700 0.067 0.000 2.584 26 S HA 0.314 4.788 4.470 0.007 0.000 0.270 26 S C 0.431 175.092 174.600 0.101 0.000 1.346 26 S CA -0.623 57.622 58.200 0.075 0.000 1.018 26 S CB 1.302 64.541 63.200 0.065 0.000 0.899 26 S HN 0.197 nan 8.310 nan 0.000 0.542 27 E N 2.065 122.326 120.200 0.102 0.000 2.459 27 E HA 0.051 4.405 4.350 0.007 0.000 0.264 27 E C -1.982 174.696 176.600 0.129 0.000 1.055 27 E CA -1.150 55.319 56.400 0.115 0.000 0.957 27 E CB 0.037 29.807 29.700 0.118 0.000 0.952 27 E HN 0.495 nan 8.360 nan 0.000 0.448 28 P HA 0.056 nan 4.420 nan 0.000 0.230 28 P C -1.018 176.317 177.300 0.058 0.000 1.791 28 P CA 0.228 63.416 63.100 0.146 0.000 1.020 28 P CB -0.090 31.704 31.700 0.157 0.000 1.977 29 V N 2.460 122.367 119.914 -0.011 0.000 2.483 29 V HA 0.285 4.410 4.120 0.007 0.000 0.297 29 V C 0.412 176.421 176.094 -0.142 0.000 1.027 29 V CA -0.881 61.235 62.300 -0.306 0.000 0.855 29 V CB 2.545 34.066 31.823 -0.503 0.000 0.995 29 V HN 0.148 nan 8.190 nan 0.000 0.424 30 K N 4.049 124.334 120.400 -0.191 0.000 2.276 30 K HA 0.472 4.797 4.320 0.007 0.000 0.285 30 K C -1.395 175.074 176.600 -0.217 0.000 1.062 30 K CA -0.260 55.999 56.287 -0.048 0.000 0.918 30 K CB 0.480 33.014 32.500 0.057 0.000 1.055 30 K HN 0.613 nan 8.250 nan 0.000 0.477 31 Y N 1.913 122.200 120.300 -0.022 0.000 2.457 31 Y HA 0.300 4.854 4.550 0.007 0.000 0.333 31 Y C -0.082 175.837 175.900 0.031 0.000 1.119 31 Y CA -0.658 57.440 58.100 -0.003 0.000 1.143 31 Y CB 1.906 40.363 38.460 -0.005 0.000 1.230 31 Y HN 0.557 nan 8.280 nan 0.000 0.469 32 E N 0.960 121.264 120.200 0.172 0.000 2.246 32 E HA 0.647 5.002 4.350 0.007 0.000 0.266 32 E C -1.357 175.284 176.600 0.068 0.000 0.880 32 E CA -0.860 55.594 56.400 0.090 0.000 0.762 32 E CB 1.324 31.051 29.700 0.045 0.000 1.180 32 E HN 0.746 nan 8.360 nan 0.000 0.416 33 A N 3.824 126.627 122.820 -0.028 0.000 2.488 33 A HA 0.081 4.405 4.320 0.007 0.000 0.249 33 A C -0.116 177.491 177.584 0.040 0.000 1.083 33 A CA 0.016 52.034 52.037 -0.032 0.000 0.768 33 A CB 0.315 19.100 19.000 -0.359 0.000 1.017 33 A HN 0.649 nan 8.150 nan 0.000 0.496 34 D N 2.905 123.453 120.400 0.246 0.000 2.456 34 D HA 0.118 4.762 4.640 0.007 0.000 0.219 34 D C 0.744 177.237 176.300 0.322 0.000 1.126 34 D CA -0.395 53.722 54.000 0.196 0.000 0.890 34 D CB 0.632 41.523 40.800 0.150 0.000 1.025 34 D HN 0.508 nan 8.370 nan 0.000 0.511 35 K N 2.378 122.944 120.400 0.277 0.000 2.103 35 K HA -0.157 4.168 4.320 0.007 0.000 0.207 35 K C 1.700 178.405 176.600 0.175 0.000 1.048 35 K CA 0.773 57.259 56.287 0.333 0.000 0.930 35 K CB -0.397 32.242 32.500 0.233 0.000 0.716 35 K HN 0.361 nan 8.250 nan 0.000 0.444 36 A N 1.446 124.337 122.820 0.119 0.000 2.019 36 A HA -0.051 4.273 4.320 0.007 0.000 0.219 36 A C 2.175 179.785 177.584 0.043 0.000 1.164 36 A CA 1.110 53.190 52.037 0.071 0.000 0.644 36 A CB -0.371 18.662 19.000 0.055 0.000 0.805 36 A HN 0.236 nan 8.150 nan 0.000 0.449 37 L N -2.356 118.896 121.223 0.049 0.000 2.609 37 L HA 0.271 4.616 4.340 0.007 0.000 0.230 37 L C 1.573 178.396 176.870 -0.079 0.000 1.087 37 L CA 0.482 55.326 54.840 0.007 0.000 0.874 37 L CB 0.001 42.083 42.059 0.039 0.000 1.114 37 L HN 0.518 nan 8.230 nan 0.000 0.488 38 G N 1.502 110.197 108.800 -0.173 0.000 2.176 38 G HA2 -0.259 3.706 3.960 0.007 0.000 0.252 38 G HA3 -0.259 3.706 3.960 0.007 0.000 0.252 38 G C -0.179 174.442 174.900 -0.465 0.000 1.024 38 G CA 0.219 44.929 45.100 -0.651 0.000 0.755 38 G HN 0.228 nan 8.290 nan 0.000 0.507 39 L N -1.020 120.231 121.223 0.047 0.000 2.393 39 L HA 0.618 4.963 4.340 0.007 0.000 0.260 39 L C 0.535 177.647 176.870 0.403 0.000 1.002 39 L CA -1.291 53.680 54.840 0.218 0.000 0.818 39 L CB 1.924 44.051 42.059 0.114 0.000 1.369 39 L HN -0.025 nan 8.230 nan 0.000 0.412 40 L N 2.279 123.698 121.223 0.326 0.000 2.331 40 L HA 0.404 4.748 4.340 0.007 0.000 0.278 40 L C -0.523 176.514 176.870 0.278 0.000 1.106 40 L CA -0.537 54.468 54.840 0.276 0.000 0.824 40 L CB 1.382 43.550 42.059 0.182 0.000 1.142 40 L HN 0.251 nan 8.230 nan 0.000 0.443 41 V N 3.906 123.971 119.914 0.250 0.000 2.459 41 V HA 0.226 4.351 4.120 0.007 0.000 0.295 41 V C 0.201 176.351 176.094 0.094 0.000 1.029 41 V CA -0.823 61.577 62.300 0.167 0.000 0.874 41 V CB 1.971 33.854 31.823 0.100 0.000 0.985 41 V HN 0.397 nan 8.190 nan 0.000 0.438 42 V N 3.886 123.785 119.914 -0.025 0.000 2.425 42 V HA 0.023 4.148 4.120 0.007 0.000 0.276 42 V C 0.991 176.974 176.094 -0.185 0.000 1.017 42 V CA 0.470 62.578 62.300 -0.319 0.000 1.062 42 V CB 0.526 32.205 31.823 -0.241 0.000 0.997 42 V HN 1.066 nan 8.190 nan 0.000 0.476 43 D N 3.738 124.004 120.400 -0.224 0.000 2.290 43 D HA 0.081 4.726 4.640 0.007 0.000 0.224 43 D C 0.941 177.198 176.300 -0.072 0.000 0.967 43 D CA 0.555 54.499 54.000 -0.093 0.000 0.893 43 D CB 0.483 41.255 40.800 -0.046 0.000 1.037 43 D HN 0.483 nan 8.370 nan 0.000 0.477 44 R N -0.957 119.465 120.500 -0.130 0.000 2.561 44 R HA 0.315 4.660 4.340 0.007 0.000 0.266 44 R C -1.937 174.293 176.300 -0.116 0.000 1.091 44 R CA -0.478 55.600 56.100 -0.037 0.000 0.927 44 R CB 0.365 30.660 30.300 -0.009 0.000 1.240 44 R HN -0.096 nan 8.270 nan 0.000 0.449 45 F N 5.204 125.131 119.950 -0.039 0.000 2.413 45 F HA 0.410 4.941 4.527 0.008 0.000 0.359 45 F C 0.747 176.547 175.800 -0.001 0.000 1.122 45 F CA -0.497 57.495 58.000 -0.013 0.000 1.160 45 F CB 0.692 39.686 39.000 -0.011 0.000 1.146 45 F HN 0.293 nan 8.300 nan 0.000 0.514 46 I N 4.045 124.693 120.570 0.129 0.000 2.845 46 I HA -0.096 4.078 4.170 0.007 0.000 0.290 46 I C 1.664 177.827 176.117 0.077 0.000 1.202 46 I CA 0.396 61.747 61.300 0.084 0.000 1.406 46 I CB 0.130 38.200 38.000 0.118 0.000 1.383 46 I HN 0.880 nan 8.210 nan 0.000 0.549 47 G N 4.521 113.335 108.800 0.024 0.000 2.469 47 G HA2 -0.294 3.671 3.960 0.007 0.000 0.220 47 G HA3 -0.294 3.671 3.960 0.007 0.000 0.220 47 G C 1.541 176.450 174.900 0.014 0.000 1.136 47 G CA 1.327 46.436 45.100 0.015 0.000 0.759 47 G HN 0.708 nan 8.290 nan 0.000 0.562 48 T N -2.081 112.471 114.554 -0.004 0.000 3.085 48 T HA 0.310 4.665 4.350 0.007 0.000 0.263 48 T C 1.996 176.724 174.700 0.047 0.000 1.127 48 T CA 0.974 63.078 62.100 0.007 0.000 1.103 48 T CB -0.205 68.649 68.868 -0.025 0.000 0.921 48 T HN 1.379 nan 8.240 nan 0.000 0.510 49 G N 1.684 110.527 108.800 0.073 0.000 2.203 49 G HA2 -0.281 3.683 3.960 0.007 0.000 0.263 49 G HA3 -0.281 3.683 3.960 0.007 0.000 0.263 49 G C 0.003 174.976 174.900 0.121 0.000 1.012 49 G CA 0.495 45.658 45.100 0.105 0.000 0.749 49 G HN 0.606 nan 8.290 nan 0.000 0.512 50 M N -0.359 119.322 119.600 0.135 0.000 2.250 50 M HA 0.453 4.937 4.480 0.007 0.000 0.344 50 M C 1.004 177.469 176.300 0.275 0.000 1.150 50 M CA -0.043 55.375 55.300 0.197 0.000 1.147 50 M CB 0.916 33.630 32.600 0.191 0.000 1.498 50 M HN 0.151 nan 8.290 nan 0.000 0.461 51 R N 1.044 121.663 120.500 0.197 0.000 2.604 51 R HA 0.397 4.741 4.340 0.007 0.000 0.287 51 R C -1.373 174.758 176.300 -0.283 0.000 0.970 51 R CA -0.837 55.316 56.100 0.089 0.000 0.946 51 R CB 1.137 31.477 30.300 0.067 0.000 1.127 51 R HN 0.531 nan 8.270 nan 0.000 0.473 52 Y N 2.486 122.506 120.300 -0.467 0.000 2.632 52 Y HA -0.008 4.546 4.550 0.007 0.000 0.329 52 Y C -1.135 174.449 175.900 -0.527 0.000 1.174 52 Y CA -1.158 56.418 58.100 -0.874 0.000 1.469 52 Y CB 0.407 38.590 38.460 -0.462 0.000 1.242 52 Y HN 0.480 nan 8.280 nan 0.000 0.540 53 P HA -0.072 nan 4.420 nan 0.000 0.233 53 P C -0.445 176.814 177.300 -0.069 0.000 1.167 53 P CA 0.904 63.888 63.100 -0.193 0.000 0.770 53 P CB 0.198 31.797 31.700 -0.168 0.000 0.837 54 V N -5.006 114.890 119.914 -0.031 0.000 3.181 54 V HA 0.504 4.629 4.120 0.007 0.000 0.308 54 V C -0.581 175.561 176.094 0.081 0.000 1.214 54 V CA -1.459 60.864 62.300 0.040 0.000 1.053 54 V CB 1.507 33.376 31.823 0.076 0.000 1.069 54 V HN -0.239 nan 8.190 nan 0.000 0.441 55 N N 0.941 119.681 118.700 0.067 0.000 2.479 55 N HA 0.282 5.026 4.740 0.007 0.000 0.257 55 N C -1.398 174.182 175.510 0.116 0.000 1.232 55 N CA 0.205 53.289 53.050 0.056 0.000 0.920 55 N CB 1.083 39.583 38.487 0.021 0.000 1.105 55 N HN 0.906 nan 8.380 nan 0.000 0.444 56 Y N -0.246 119.998 120.300 -0.092 0.000 2.391 56 Y HA 0.585 5.139 4.550 0.007 0.000 0.341 56 Y C 0.039 175.905 175.900 -0.058 0.000 0.965 56 Y CA -0.413 57.643 58.100 -0.073 0.000 1.067 56 Y CB 1.223 39.529 38.460 -0.257 0.000 1.199 56 Y HN 0.622 nan 8.280 nan 0.000 0.450 57 G N 3.777 112.210 108.800 -0.613 0.000 2.664 57 G HA2 0.519 4.484 3.960 0.007 0.000 0.303 57 G HA3 0.519 4.484 3.960 0.007 0.000 0.303 57 G C -1.953 172.746 174.900 -0.334 0.000 1.243 57 G CA -0.513 44.342 45.100 -0.408 0.000 0.826 57 G HN 0.836 nan 8.290 nan 0.000 0.498 58 F N -1.356 118.408 119.950 -0.310 0.000 2.626 58 F HA 0.793 5.324 4.527 0.006 0.000 0.311 58 F C -0.870 174.841 175.800 -0.149 0.000 1.088 58 F CA -1.610 56.251 58.000 -0.233 0.000 0.949 58 F CB 1.334 40.209 39.000 -0.208 0.000 1.322 58 F HN 0.392 nan 8.300 nan 0.000 0.461 59 I N 4.205 124.760 120.570 -0.024 0.000 2.337 59 I HA 0.282 4.456 4.170 0.007 0.000 0.291 59 I C -2.102 174.038 176.117 0.039 0.000 1.046 59 I CA -1.917 59.335 61.300 -0.080 0.000 1.324 59 I CB 0.884 38.831 38.000 -0.088 0.000 1.409 59 I HN 0.354 nan 8.210 nan 0.000 0.494 60 P HA 0.007 nan 4.420 nan 0.000 0.272 60 P C -0.619 176.568 177.300 -0.189 0.000 1.230 60 P CA 0.001 63.131 63.100 0.049 0.000 0.788 60 P CB 0.564 32.263 31.700 -0.003 0.000 0.949 61 Q N -2.577 116.926 119.800 -0.495 0.000 2.494 61 Q HA -0.147 4.197 4.340 0.007 0.000 0.272 61 Q C -0.071 175.358 176.000 -0.951 0.000 1.145 61 Q CA 1.088 56.085 55.803 -1.344 0.000 0.943 61 Q CB -2.678 25.604 28.738 -0.760 0.000 1.338 61 Q HN 0.798 nan 8.270 nan 0.000 0.492 62 T N -2.297 111.990 114.554 -0.444 0.000 2.907 62 T HA 0.757 5.111 4.350 0.007 0.000 0.292 62 T C -0.831 173.945 174.700 0.127 0.000 1.043 62 T CA -1.080 60.975 62.100 -0.076 0.000 1.003 62 T CB 2.406 71.248 68.868 -0.044 0.000 1.084 62 T HN 0.154 nan 8.240 nan 0.000 0.483 63 L N 1.883 123.214 121.223 0.179 0.000 2.446 63 L HA 0.665 5.009 4.340 0.007 0.000 0.268 63 L C -0.030 176.887 176.870 0.079 0.000 0.975 63 L CA -0.241 54.696 54.840 0.160 0.000 0.848 63 L CB 1.615 43.794 42.059 0.200 0.000 1.225 63 L HN 0.961 nan 8.230 nan 0.000 0.410 64 S N 2.282 118.009 115.700 0.046 0.000 2.655 64 S HA 0.502 4.976 4.470 0.007 0.000 0.265 64 S C 1.437 176.047 174.600 0.018 0.000 1.240 64 S CA 0.226 58.439 58.200 0.022 0.000 0.986 64 S CB 1.184 64.389 63.200 0.009 0.000 0.985 64 S HN 0.907 nan 8.310 nan 0.000 0.562 65 G N 0.760 109.564 108.800 0.007 0.000 2.448 65 G HA2 -0.206 3.758 3.960 0.007 0.000 0.219 65 G HA3 -0.206 3.758 3.960 0.007 0.000 0.219 65 G C 0.765 175.663 174.900 -0.002 0.000 1.127 65 G CA 1.192 46.294 45.100 0.002 0.000 0.766 65 G HN 0.879 nan 8.290 nan 0.000 0.552 66 D N -1.125 119.273 120.400 -0.004 0.000 2.363 66 D HA 0.250 4.894 4.640 0.007 0.000 0.226 66 D C 1.760 178.056 176.300 -0.005 0.000 1.020 66 D CA 0.855 54.849 54.000 -0.010 0.000 0.892 66 D CB -0.382 40.410 40.800 -0.013 0.000 0.900 66 D HN 0.454 nan 8.370 nan 0.000 0.531 67 G N -0.684 108.118 108.800 0.003 0.000 2.195 67 G HA2 -0.227 3.738 3.960 0.007 0.000 0.246 67 G HA3 -0.227 3.738 3.960 0.007 0.000 0.246 67 G C -0.177 174.729 174.900 0.009 0.000 0.984 67 G CA 0.213 45.316 45.100 0.006 0.000 0.633 67 G HN 0.427 nan 8.290 nan 0.000 0.525 68 D N 0.932 121.335 120.400 0.005 0.000 2.384 68 D HA 0.555 5.200 4.640 0.007 0.000 0.250 68 D C -2.399 173.902 176.300 0.002 0.000 1.029 68 D CA -1.426 52.568 54.000 -0.010 0.000 0.990 68 D CB 1.451 42.240 40.800 -0.019 0.000 1.175 68 D HN 0.027 nan 8.370 nan 0.000 0.532 69 P HA 0.021 nan 4.420 nan 0.000 0.270 69 P C -0.299 177.016 177.300 0.024 0.000 1.223 69 P CA -0.373 62.734 63.100 0.012 0.000 0.785 69 P CB 0.518 32.215 31.700 -0.004 0.000 0.923 70 V N 2.489 122.417 119.914 0.023 0.000 2.493 70 V HA 0.002 4.127 4.120 0.007 0.000 0.292 70 V C 0.516 176.611 176.094 0.001 0.000 1.016 70 V CA 0.534 62.828 62.300 -0.010 0.000 1.097 70 V CB -0.725 31.059 31.823 -0.065 0.000 0.947 70 V HN 0.622 nan 8.190 nan 0.000 0.479 71 D N 4.774 125.171 120.400 -0.005 0.000 2.217 71 D HA 0.657 5.301 4.640 0.007 0.000 0.248 71 D C -0.615 175.650 176.300 -0.059 0.000 1.008 71 D CA -0.655 53.313 54.000 -0.054 0.000 0.914 71 D CB 1.997 42.790 40.800 -0.012 0.000 1.182 71 D HN 0.235 nan 8.370 nan 0.000 0.451 72 V N 0.310 120.141 119.914 -0.140 0.000 2.808 72 V HA 0.288 4.412 4.120 0.007 0.000 0.308 72 V C -0.354 175.754 176.094 0.025 0.000 1.099 72 V CA -0.928 61.358 62.300 -0.023 0.000 0.920 72 V CB 1.716 33.544 31.823 0.009 0.000 1.014 72 V HN 0.495 nan 8.190 nan 0.000 0.425 73 L N 4.193 125.513 121.223 0.161 0.000 2.276 73 L HA 0.628 4.972 4.340 0.007 0.000 0.286 73 L C -0.583 176.367 176.870 0.134 0.000 1.061 73 L CA -0.616 54.353 54.840 0.215 0.000 0.807 73 L CB 1.505 43.736 42.059 0.287 0.000 1.177 73 L HN 0.405 nan 8.230 nan 0.000 0.429 74 V N 5.157 125.128 119.914 0.095 0.000 2.350 74 V HA 0.358 4.482 4.120 0.007 0.000 0.285 74 V C 0.255 176.373 176.094 0.041 0.000 1.014 74 V CA -0.439 61.895 62.300 0.056 0.000 0.831 74 V CB 1.566 33.402 31.823 0.022 0.000 1.000 74 V HN 0.524 nan 8.190 nan 0.000 0.433 75 I N 5.551 126.138 120.570 0.030 0.000 2.452 75 I HA 0.411 4.586 4.170 0.007 0.000 0.287 75 I C 0.688 176.800 176.117 -0.008 0.000 1.079 75 I CA 0.596 61.900 61.300 0.007 0.000 1.387 75 I CB 1.065 39.059 38.000 -0.011 0.000 1.404 75 I HN 0.799 nan 8.210 nan 0.000 0.522 76 T N 2.924 117.471 114.554 -0.012 0.000 2.883 76 T HA 0.450 4.805 4.350 0.007 0.000 0.301 76 T C -1.963 172.699 174.700 -0.063 0.000 1.158 76 T CA -1.404 60.685 62.100 -0.018 0.000 1.007 76 T CB 1.889 70.766 68.868 0.016 0.000 1.186 76 T HN 0.315 nan 8.240 nan 0.000 0.499 77 P HA 0.238 nan 4.420 nan 0.000 0.229 77 P C -0.548 176.398 177.300 -0.591 0.000 1.160 77 P CA 0.477 63.387 63.100 -0.317 0.000 0.777 77 P CB -0.056 31.447 31.700 -0.328 0.000 0.814 78 F N -0.634 119.318 119.950 0.003 0.000 2.588 78 F HA 0.450 4.981 4.527 0.007 0.000 0.310 78 F C -2.389 173.410 175.800 -0.001 0.000 1.082 78 F CA -2.915 55.086 58.000 0.002 0.000 0.929 78 F CB 1.064 40.063 39.000 -0.001 0.000 1.254 78 F HN -0.391 nan 8.300 nan 0.000 0.455 79 P HA 0.174 nan 4.420 nan 0.000 0.269 79 P C -0.637 176.712 177.300 0.082 0.000 1.209 79 P CA 0.023 63.180 63.100 0.096 0.000 0.776 79 P CB 0.529 32.276 31.700 0.077 0.000 0.876 80 L N 2.098 123.345 121.223 0.040 0.000 2.421 80 L HA 0.316 4.661 4.340 0.007 0.000 0.263 80 L C 0.558 177.424 176.870 -0.007 0.000 1.122 80 L CA -1.106 53.743 54.840 0.016 0.000 0.804 80 L CB 0.373 42.430 42.059 -0.003 0.000 1.150 80 L HN 0.247 nan 8.230 nan 0.000 0.457 81 L N 2.246 123.459 121.223 -0.017 0.000 2.410 81 L HA 0.280 4.624 4.340 0.007 0.000 0.273 81 L C 0.424 177.264 176.870 -0.049 0.000 1.144 81 L CA 0.256 55.078 54.840 -0.031 0.000 0.863 81 L CB 0.769 42.812 42.059 -0.026 0.000 1.140 81 L HN 0.675 nan 8.230 nan 0.000 0.463 82 A N 4.031 126.807 122.820 -0.073 0.000 2.540 82 A HA 0.450 4.775 4.320 0.007 0.000 0.239 82 A C 1.370 178.916 177.584 -0.063 0.000 1.061 82 A CA 0.427 52.404 52.037 -0.100 0.000 0.758 82 A CB -0.546 18.341 19.000 -0.189 0.000 0.991 82 A HN 1.831 nan 8.150 nan 0.000 0.502 83 G N 1.204 109.974 108.800 -0.049 0.000 2.199 83 G HA2 -0.204 3.760 3.960 0.007 0.000 0.254 83 G HA3 -0.204 3.760 3.960 0.007 0.000 0.254 83 G C 0.668 175.589 174.900 0.035 0.000 0.982 83 G CA 1.039 46.158 45.100 0.032 0.000 0.632 83 G HN 2.154 nan 8.290 nan 0.000 0.529 84 S N -1.065 114.622 115.700 -0.021 0.000 2.645 84 S HA 0.750 5.224 4.470 0.007 0.000 0.266 84 S C 0.187 174.750 174.600 -0.061 0.000 1.258 84 S CA 0.013 58.199 58.200 -0.023 0.000 0.990 84 S CB 2.419 65.601 63.200 -0.029 0.000 0.967 84 S HN 1.639 nan 8.310 nan 0.000 0.556 85 V N 0.839 120.719 119.914 -0.056 0.000 2.628 85 V HA 0.801 4.926 4.120 0.007 0.000 0.306 85 V C -0.860 175.186 176.094 -0.080 0.000 1.045 85 V CA -0.657 61.589 62.300 -0.090 0.000 0.905 85 V CB 1.645 33.423 31.823 -0.076 0.000 0.997 85 V HN 0.957 nan 8.190 nan 0.000 0.436 86 V N 7.364 127.221 119.914 -0.095 0.000 2.656 86 V HA 0.616 4.741 4.120 0.007 0.000 0.307 86 V C -0.134 175.898 176.094 -0.105 0.000 1.051 86 V CA -0.900 61.350 62.300 -0.083 0.000 0.893 86 V CB 1.892 33.674 31.823 -0.069 0.000 0.999 86 V HN 1.038 nan 8.190 nan 0.000 0.426 87 R N 4.459 124.895 120.500 -0.107 0.000 2.316 87 R HA 0.688 5.032 4.340 0.007 0.000 0.314 87 R C -0.286 175.909 176.300 -0.176 0.000 1.069 87 R CA 0.546 56.561 56.100 -0.142 0.000 0.959 87 R CB 0.929 31.150 30.300 -0.132 0.000 0.987 87 R HN 0.951 nan 8.270 nan 0.000 0.446 88 A N 4.512 127.102 122.820 -0.385 0.000 2.485 88 A HA 0.717 5.041 4.320 0.007 0.000 0.292 88 A C -1.187 175.904 177.584 -0.821 0.000 1.147 88 A CA -1.021 50.705 52.037 -0.520 0.000 0.750 88 A CB 1.452 20.149 19.000 -0.505 0.000 1.331 88 A HN 0.893 nan 8.150 nan 0.000 0.419 89 R N -0.142 120.057 120.500 -0.502 0.000 2.725 89 R HA 0.800 5.145 4.340 0.007 0.000 0.277 89 R C -0.505 175.826 176.300 0.053 0.000 0.987 89 R CA -0.383 55.565 56.100 -0.253 0.000 0.901 89 R CB 1.883 32.116 30.300 -0.111 0.000 1.207 89 R HN 1.042 nan 8.270 nan 0.000 0.463 90 A N 2.483 125.486 122.820 0.307 0.000 2.316 90 A HA 0.477 4.802 4.320 0.007 0.000 0.284 90 A C 0.441 178.065 177.584 0.066 0.000 1.115 90 A CA -0.876 51.310 52.037 0.250 0.000 0.812 90 A CB 0.453 19.567 19.000 0.191 0.000 1.064 90 A HN 0.840 nan 8.150 nan 0.000 0.489 91 L N 1.057 122.305 121.223 0.041 0.000 2.642 91 L HA 0.432 4.777 4.340 0.007 0.000 0.233 91 L C 1.172 178.036 176.870 -0.011 0.000 1.077 91 L CA 0.695 55.533 54.840 -0.003 0.000 0.879 91 L CB 0.151 42.203 42.059 -0.011 0.000 1.151 91 L HN 0.994 nan 8.230 nan 0.000 0.495 92 G N -0.189 108.619 108.800 0.014 0.000 2.398 92 G HA2 0.275 4.239 3.960 0.007 0.000 0.251 92 G HA3 0.275 4.239 3.960 0.007 0.000 0.251 92 G C -1.538 173.413 174.900 0.084 0.000 1.277 92 G CA -0.651 44.469 45.100 0.034 0.000 0.927 92 G HN -0.140 nan 8.290 nan 0.000 0.477 93 M N -0.436 119.252 119.600 0.148 0.000 2.578 93 M HA 0.579 5.064 4.480 0.007 0.000 0.276 93 M C -1.790 174.591 176.300 0.135 0.000 1.245 93 M CA -0.686 54.680 55.300 0.110 0.000 0.871 93 M CB 2.890 35.501 32.600 0.019 0.000 1.722 93 M HN 0.599 nan 8.290 nan 0.000 0.473 94 L N 2.438 123.617 121.223 -0.074 0.000 2.280 94 L HA 0.515 4.860 4.340 0.007 0.000 0.287 94 L C -1.083 175.593 176.870 -0.323 0.000 1.023 94 L CA -0.050 54.535 54.840 -0.424 0.000 0.819 94 L CB 0.859 42.523 42.059 -0.658 0.000 1.212 94 L HN 0.491 nan 8.230 nan 0.000 0.420 95 K N 6.343 126.569 120.400 -0.290 0.000 2.201 95 K HA 0.650 4.975 4.320 0.007 0.000 0.278 95 K C -0.805 175.677 176.600 -0.196 0.000 1.027 95 K CA -0.162 56.013 56.287 -0.187 0.000 0.909 95 K CB 1.378 33.811 32.500 -0.112 0.000 1.062 95 K HN 0.619 nan 8.250 nan 0.000 0.465 96 M N 0.836 120.348 119.600 -0.146 0.000 2.622 96 M HA 0.283 4.767 4.480 0.007 0.000 0.276 96 M C -1.006 175.264 176.300 -0.051 0.000 1.265 96 M CA -0.755 54.481 55.300 -0.106 0.000 0.850 96 M CB 2.894 35.407 32.600 -0.146 0.000 1.720 96 M HN 0.736 nan 8.290 nan 0.000 0.465 97 T N -1.797 112.763 114.554 0.010 0.000 2.893 97 T HA 0.802 5.156 4.350 0.007 0.000 0.293 97 T C -1.370 173.296 174.700 -0.056 0.000 1.027 97 T CA -0.848 61.258 62.100 0.010 0.000 0.988 97 T CB 1.733 70.659 68.868 0.097 0.000 1.043 97 T HN 0.687 nan 8.240 nan 0.000 0.461 98 D N 0.583 120.780 120.400 -0.339 0.000 2.689 98 D HA 0.300 4.944 4.640 0.007 0.000 0.255 98 D C 1.280 176.762 176.300 -1.365 0.000 1.113 98 D CA -0.772 52.730 54.000 -0.829 0.000 1.115 98 D CB 0.430 40.948 40.800 -0.470 0.000 1.334 98 D HN 0.513 nan 8.370 nan 0.000 0.621 99 E N -0.089 119.135 120.200 -1.626 0.000 2.333 99 E HA -0.126 4.229 4.350 0.007 0.000 0.198 99 E C 0.671 176.996 176.600 -0.457 0.000 1.007 99 E CA 1.074 56.774 56.400 -1.167 0.000 0.845 99 E CB -0.456 28.739 29.700 -0.841 0.000 0.766 99 E HN 0.276 nan 8.360 nan 0.000 0.507 100 S N -0.180 115.293 115.700 -0.378 0.000 2.535 100 S HA 0.444 4.918 4.470 0.007 0.000 0.214 100 S C 0.760 175.277 174.600 -0.138 0.000 0.980 100 S CA 0.224 58.307 58.200 -0.194 0.000 0.907 100 S CB 0.785 63.892 63.200 -0.155 0.000 0.790 100 S HN 0.748 nan 8.310 nan 0.000 0.510 101 G N 0.695 109.396 108.800 -0.164 0.000 2.270 101 G HA2 0.041 4.006 3.960 0.007 0.000 0.268 101 G HA3 0.041 4.006 3.960 0.007 0.000 0.268 101 G C -0.936 173.915 174.900 -0.082 0.000 1.312 101 G CA -0.740 44.308 45.100 -0.087 0.000 1.050 101 G HN 0.075 nan 8.290 nan 0.000 0.474 102 V N 1.040 120.926 119.914 -0.047 0.000 2.963 102 V HA 0.496 4.620 4.120 0.007 0.000 0.306 102 V C 0.224 176.284 176.094 -0.056 0.000 1.077 102 V CA 1.323 63.597 62.300 -0.043 0.000 1.124 102 V CB 1.487 33.292 31.823 -0.029 0.000 0.987 102 V HN 0.935 nan 8.190 nan 0.000 0.487 103 D N 1.966 122.327 120.400 -0.064 0.000 2.859 103 D HA 0.716 5.360 4.640 0.007 0.000 0.223 103 D C -0.996 175.250 176.300 -0.091 0.000 1.218 103 D CA -0.037 53.922 54.000 -0.068 0.000 0.850 103 D CB 1.916 42.671 40.800 -0.075 0.000 1.656 103 D HN 0.846 nan 8.370 nan 0.000 0.484 104 A N 2.676 125.447 122.820 -0.083 0.000 2.455 104 A HA 0.731 5.056 4.320 0.007 0.000 0.300 104 A C -1.295 176.232 177.584 -0.095 0.000 1.040 104 A CA -0.883 51.091 52.037 -0.105 0.000 0.697 104 A CB 1.606 20.564 19.000 -0.071 0.000 1.265 104 A HN 0.293 nan 8.150 nan 0.000 0.407 105 K N 2.147 122.465 120.400 -0.136 0.000 2.323 105 K HA 0.525 4.849 4.320 0.007 0.000 0.259 105 K C -1.139 175.446 176.600 -0.024 0.000 0.947 105 K CA -0.649 55.597 56.287 -0.069 0.000 0.819 105 K CB 1.970 34.384 32.500 -0.145 0.000 1.109 105 K HN 0.513 nan 8.250 nan 0.000 0.429 106 L N 1.779 123.006 121.223 0.007 0.000 2.436 106 L HA 0.224 4.568 4.340 0.007 0.000 0.265 106 L C -0.132 176.798 176.870 0.100 0.000 1.168 106 L CA -0.202 54.656 54.840 0.030 0.000 0.815 106 L CB 0.945 42.993 42.059 -0.018 0.000 1.109 106 L HN 0.278 nan 8.230 nan 0.000 0.462 107 V N 2.290 122.284 119.914 0.132 0.000 2.417 107 V HA 0.879 5.004 4.120 0.007 0.000 0.291 107 V C 0.001 176.175 176.094 0.134 0.000 1.024 107 V CA -0.470 61.924 62.300 0.157 0.000 0.861 107 V CB 1.155 33.095 31.823 0.196 0.000 0.985 107 V HN 0.924 nan 8.190 nan 0.000 0.436 108 A N 4.230 127.128 122.820 0.131 0.000 2.569 108 A HA 1.023 5.348 4.320 0.007 0.000 0.290 108 A C -0.810 176.806 177.584 0.052 0.000 1.136 108 A CA -0.444 51.671 52.037 0.130 0.000 0.710 108 A CB 2.310 21.455 19.000 0.242 0.000 1.303 108 A HN 1.535 nan 8.150 nan 0.000 0.413 109 V N -3.485 116.432 119.914 0.005 0.000 3.160 109 V HA 0.820 4.945 4.120 0.007 0.000 0.310 109 V C -3.196 172.860 176.094 -0.062 0.000 1.181 109 V CA -2.679 59.606 62.300 -0.025 0.000 1.047 109 V CB 1.435 33.238 31.823 -0.033 0.000 1.068 109 V HN 0.642 nan 8.190 nan 0.000 0.441 110 P HA 0.227 nan 4.420 nan 0.000 0.272 110 P C -0.586 176.691 177.300 -0.038 0.000 1.240 110 P CA 0.110 63.182 63.100 -0.047 0.000 0.791 110 P CB 0.051 31.742 31.700 -0.014 0.000 0.978 111 H N 1.073 120.069 119.070 -0.123 0.000 3.038 111 H HA -0.083 4.477 4.556 0.007 0.000 0.338 111 H C 0.920 176.208 175.328 -0.066 0.000 1.041 111 H CA 0.898 56.884 56.048 -0.103 0.000 1.394 111 H CB 0.272 29.972 29.762 -0.103 0.000 1.357 111 H HN 0.372 nan 8.280 nan 0.000 0.600 112 D N 3.851 124.037 120.400 -0.356 0.000 2.182 112 D HA -0.173 4.472 4.640 0.007 0.000 0.201 112 D C 2.033 178.349 176.300 0.027 0.000 0.986 112 D CA 1.960 55.868 54.000 -0.153 0.000 0.847 112 D CB -0.170 40.506 40.800 -0.207 0.000 0.942 112 D HN 0.747 nan 8.370 nan 0.000 0.467 113 K N 0.562 121.127 120.400 0.274 0.000 2.217 113 K HA 0.016 4.340 4.320 0.007 0.000 0.202 113 K C 2.225 178.898 176.600 0.121 0.000 1.051 113 K CA 0.745 57.164 56.287 0.220 0.000 0.952 113 K CB -0.823 31.825 32.500 0.247 0.000 0.736 113 K HN 0.113 nan 8.250 nan 0.000 0.453 114 V N -0.961 119.033 119.914 0.133 0.000 2.302 114 V HA 0.004 4.128 4.120 0.007 0.000 0.243 114 V C 1.413 177.531 176.094 0.040 0.000 1.036 114 V CA 0.983 63.315 62.300 0.053 0.000 1.020 114 V CB 0.346 32.191 31.823 0.036 0.000 0.657 114 V HN 0.686 nan 8.190 nan 0.000 0.453 115 C N 1.682 121.003 119.300 0.035 0.000 2.521 115 C HA 0.502 4.966 4.460 0.007 0.000 0.291 115 C C -1.331 173.662 174.990 0.005 0.000 1.074 115 C CA -1.389 57.641 59.018 0.020 0.000 1.495 115 C CB 0.406 28.152 27.740 0.010 0.000 1.862 115 C HN 0.322 nan 8.230 nan 0.000 0.418 116 P HA -0.088 nan 4.420 nan 0.000 0.218 116 P C 1.510 178.804 177.300 -0.010 0.000 1.149 116 P CA 1.467 64.566 63.100 -0.002 0.000 0.817 116 P CB 0.030 31.733 31.700 0.006 0.000 0.785 117 M N -1.101 118.496 119.600 -0.004 0.000 2.267 117 M HA -0.101 4.383 4.480 0.007 0.000 0.263 117 M C 1.480 177.764 176.300 -0.026 0.000 1.063 117 M CA 1.947 57.238 55.300 -0.015 0.000 1.090 117 M CB -1.721 30.869 32.600 -0.017 0.000 1.392 117 M HN -0.005 nan 8.290 nan 0.000 0.422 118 T N -3.313 111.224 114.554 -0.028 0.000 3.105 118 T HA 0.495 4.850 4.350 0.007 0.000 0.253 118 T C 1.672 176.345 174.700 -0.044 0.000 1.047 118 T CA 0.266 62.344 62.100 -0.037 0.000 0.944 118 T CB -0.172 68.674 68.868 -0.037 0.000 1.016 118 T HN 0.275 nan 8.240 nan 0.000 0.544 119 A N 3.413 126.207 122.820 -0.043 0.000 2.067 119 A HA -0.091 4.233 4.320 0.007 0.000 0.219 119 A C 2.357 179.912 177.584 -0.048 0.000 1.158 119 A CA 1.235 53.239 52.037 -0.054 0.000 0.661 119 A CB -0.612 18.357 19.000 -0.052 0.000 0.801 119 A HN 0.697 nan 8.150 nan 0.000 0.452 120 N N 0.564 119.240 118.700 -0.040 0.000 2.459 120 N HA -0.053 4.692 4.740 0.007 0.000 0.181 120 N C 0.292 175.777 175.510 -0.042 0.000 1.046 120 N CA 0.392 53.420 53.050 -0.037 0.000 0.904 120 N CB -0.515 37.953 38.487 -0.032 0.000 0.964 120 N HN 0.454 nan 8.380 nan 0.000 0.444 121 L N 1.379 122.574 121.223 -0.047 0.000 2.342 121 L HA 0.218 4.562 4.340 0.007 0.000 0.285 121 L C 1.040 177.881 176.870 -0.049 0.000 1.095 121 L CA -0.387 54.422 54.840 -0.052 0.000 0.843 121 L CB 0.783 42.808 42.059 -0.056 0.000 1.201 121 L HN -0.122 nan 8.230 nan 0.000 0.445 122 K N 1.121 121.494 120.400 -0.046 0.000 2.308 122 K HA 0.171 4.495 4.320 0.007 0.000 0.197 122 K C 0.651 177.229 176.600 -0.037 0.000 1.049 122 K CA 0.329 56.593 56.287 -0.038 0.000 0.991 122 K CB 0.544 33.025 32.500 -0.032 0.000 0.836 122 K HN 0.686 nan 8.250 nan 0.000 0.500 123 S N -1.052 114.619 115.700 -0.049 0.000 2.672 123 S HA 0.292 4.766 4.470 0.007 0.000 0.271 123 S C 0.706 175.257 174.600 -0.081 0.000 1.171 123 S CA -0.787 57.382 58.200 -0.053 0.000 0.817 123 S CB 0.552 63.725 63.200 -0.046 0.000 1.150 123 S HN -0.111 nan 8.310 nan 0.000 0.478 124 I N 1.609 122.125 120.570 -0.089 0.000 2.286 124 I HA -0.122 4.053 4.170 0.007 0.000 0.248 124 I C 1.579 177.553 176.117 -0.238 0.000 1.115 124 I CA 1.792 62.994 61.300 -0.163 0.000 1.392 124 I CB -0.593 37.332 38.000 -0.125 0.000 1.065 124 I HN 0.719 nan 8.210 nan 0.000 0.418 125 D N 0.262 120.559 120.400 -0.172 0.000 2.263 125 D HA -0.175 4.469 4.640 0.007 0.000 0.208 125 D C 1.193 177.406 176.300 -0.145 0.000 0.971 125 D CA 1.041 54.941 54.000 -0.167 0.000 0.867 125 D CB -0.228 40.510 40.800 -0.103 0.000 0.929 125 D HN 0.467 nan 8.370 nan 0.000 0.492 126 D N 0.590 120.915 120.400 -0.124 0.000 2.347 126 D HA -0.013 4.631 4.640 0.007 0.000 0.215 126 D C 0.600 176.826 176.300 -0.123 0.000 0.976 126 D CA 0.111 54.050 54.000 -0.102 0.000 0.884 126 D CB 0.499 41.253 40.800 -0.077 0.000 0.915 126 D HN 0.023 nan 8.370 nan 0.000 0.526 127 V N 3.195 123.003 119.914 -0.176 0.000 2.529 127 V HA 0.052 4.176 4.120 0.007 0.000 0.292 127 V C -1.952 174.009 176.094 -0.222 0.000 1.028 127 V CA -1.223 60.953 62.300 -0.207 0.000 1.074 127 V CB 0.608 32.264 31.823 -0.278 0.000 0.958 127 V HN -0.054 nan 8.190 nan 0.000 0.481 128 P HA -0.018 nan 4.420 nan 0.000 0.263 128 P C 0.695 177.865 177.300 -0.217 0.000 1.175 128 P CA 0.492 63.500 63.100 -0.154 0.000 0.761 128 P CB 0.585 32.213 31.700 -0.119 0.000 0.794 129 A N 4.160 126.924 122.820 -0.093 0.000 1.917 129 A HA -0.263 4.061 4.320 0.007 0.000 0.219 129 A C 1.988 179.547 177.584 -0.041 0.000 1.182 129 A CA 2.272 54.270 52.037 -0.065 0.000 0.633 129 A CB -1.954 17.050 19.000 0.007 0.000 0.819 129 A HN 0.762 nan 8.150 nan 0.000 0.448 130 Y N -1.043 119.248 120.300 -0.014 0.000 2.274 130 Y HA -0.015 4.540 4.550 0.009 0.000 0.290 130 Y C 1.806 177.719 175.900 0.022 0.000 1.145 130 Y CA 1.234 59.336 58.100 0.004 0.000 1.203 130 Y CB -0.676 37.780 38.460 -0.007 0.000 0.984 130 Y HN 0.169 nan 8.280 nan 0.000 0.533 131 L N 1.069 121.708 121.223 -0.973 0.000 2.068 131 L HA 0.000 4.345 4.340 0.007 0.000 0.204 131 L C 2.199 178.945 176.870 -0.207 0.000 1.076 131 L CA 1.548 55.966 54.840 -0.704 0.000 0.753 131 L CB -0.747 40.814 42.059 -0.830 0.000 0.910 131 L HN 0.143 nan 8.230 nan 0.000 0.439 132 K N -0.332 119.951 120.400 -0.194 0.000 2.063 132 K HA -0.190 4.134 4.320 0.007 0.000 0.208 132 K C 1.745 178.512 176.600 0.278 0.000 1.048 132 K CA 1.682 57.972 56.287 0.006 0.000 0.928 132 K CB -0.308 31.975 32.500 -0.362 0.000 0.713 132 K HN 0.368 nan 8.250 nan 0.000 0.442 133 D N 0.604 121.095 120.400 0.153 0.000 2.117 133 D HA -0.176 4.468 4.640 0.007 0.000 0.197 133 D C 1.941 178.373 176.300 0.221 0.000 0.987 133 D CA 1.082 55.204 54.000 0.203 0.000 0.829 133 D CB -0.117 40.769 40.800 0.143 0.000 0.961 133 D HN 0.244 nan 8.370 nan 0.000 0.460 134 Q N -0.063 119.837 119.800 0.166 0.000 2.084 134 Q HA -0.102 4.242 4.340 0.007 0.000 0.202 134 Q C 2.340 178.479 176.000 0.233 0.000 0.978 134 Q CA 0.851 56.760 55.803 0.176 0.000 0.844 134 Q CB -0.009 28.804 28.738 0.125 0.000 0.898 134 Q HN 0.300 nan 8.270 nan 0.000 0.426 135 I N 0.322 121.040 120.570 0.246 0.000 2.202 135 I HA -0.280 3.895 4.170 0.007 0.000 0.242 135 I C 2.486 178.848 176.117 0.409 0.000 1.091 135 I CA 1.116 62.611 61.300 0.325 0.000 1.368 135 I CB -0.262 37.992 38.000 0.423 0.000 1.058 135 I HN 0.170 nan 8.210 nan 0.000 0.410 136 K N 0.334 120.952 120.400 0.363 0.000 2.032 136 K HA -0.301 4.023 4.320 0.007 0.000 0.209 136 K C 2.438 179.178 176.600 0.232 0.000 1.048 136 K CA 1.721 58.156 56.287 0.246 0.000 0.927 136 K CB -0.336 32.298 32.500 0.224 0.000 0.712 136 K HN 0.387 nan 8.250 nan 0.000 0.441 137 H N -0.384 118.783 119.070 0.162 0.000 2.353 137 H HA -0.180 4.380 4.556 0.007 0.000 0.300 137 H C 2.018 177.392 175.328 0.076 0.000 1.090 137 H CA 1.965 58.080 56.048 0.111 0.000 1.327 137 H CB -0.232 29.594 29.762 0.106 0.000 1.383 137 H HN 0.311 nan 8.280 nan 0.000 0.508 138 F N 0.913 120.847 119.950 -0.026 0.000 2.069 138 F HA -0.239 4.292 4.527 0.006 0.000 0.298 138 F C 2.067 177.621 175.800 -0.411 0.000 1.113 138 F CA 1.701 59.530 58.000 -0.285 0.000 1.214 138 F CB -0.978 37.735 39.000 -0.478 0.000 0.978 138 F HN 0.033 nan 8.300 nan 0.000 0.474 139 F N 1.040 120.849 119.950 -0.236 0.000 2.171 139 F HA -0.129 4.405 4.527 0.011 0.000 0.300 139 F C 2.419 178.187 175.800 -0.053 0.000 1.090 139 F CA 1.762 59.623 58.000 -0.233 0.000 1.293 139 F CB -0.910 38.030 39.000 -0.100 0.000 1.013 139 F HN 0.072 nan 8.300 nan 0.000 0.486 140 E N -0.705 119.518 120.200 0.037 0.000 2.204 140 E HA -0.176 4.179 4.350 0.007 0.000 0.194 140 E C 1.806 178.340 176.600 -0.110 0.000 0.989 140 E CA 0.904 57.294 56.400 -0.016 0.000 0.824 140 E CB -0.011 29.662 29.700 -0.046 0.000 0.756 140 E HN 0.401 nan 8.360 nan 0.000 0.477 141 Q N -1.371 118.284 119.800 -0.240 0.000 2.322 141 Q HA 0.004 4.348 4.340 0.007 0.000 0.250 141 Q C 1.786 177.643 176.000 -0.238 0.000 0.853 141 Q CA 0.152 55.798 55.803 -0.263 0.000 0.951 141 Q CB 0.137 28.626 28.738 -0.415 0.000 1.114 141 Q HN 0.554 nan 8.270 nan 0.000 0.523 142 Y N 0.817 120.749 120.300 -0.613 0.000 2.274 142 Y HA 0.024 4.578 4.550 0.007 0.000 0.290 142 Y C 1.317 176.995 175.900 -0.369 0.000 1.145 142 Y CA 0.895 58.605 58.100 -0.650 0.000 1.203 142 Y CB -0.050 37.598 38.460 -1.354 0.000 0.984 142 Y HN -0.167 nan 8.280 nan 0.000 0.533 143 K N 0.923 120.857 120.400 -0.776 0.000 2.446 143 K HA 0.350 4.675 4.320 0.007 0.000 0.203 143 K C 1.743 178.169 176.600 -0.291 0.000 1.027 143 K CA 0.320 56.236 56.287 -0.619 0.000 1.166 143 K CB 0.420 32.487 32.500 -0.721 0.000 0.869 143 K HN 0.452 nan 8.250 nan 0.000 0.504 144 A N 0.960 123.653 122.820 -0.211 0.000 2.024 144 A HA -0.094 4.230 4.320 0.007 0.000 0.220 144 A C 1.659 179.193 177.584 -0.082 0.000 1.164 144 A CA 1.146 53.115 52.037 -0.112 0.000 0.643 144 A CB -0.221 18.725 19.000 -0.090 0.000 0.806 144 A HN 0.285 nan 8.150 nan 0.000 0.451 145 L N 0.081 121.248 121.223 -0.093 0.000 2.741 145 L HA 0.158 4.502 4.340 0.007 0.000 0.237 145 L C -0.420 176.410 176.870 -0.066 0.000 1.178 145 L CA -0.317 54.487 54.840 -0.061 0.000 0.973 145 L CB 0.153 42.187 42.059 -0.042 0.000 1.255 145 L HN 0.156 nan 8.230 nan 0.000 0.498 146 E N 1.918 122.060 120.200 -0.097 0.000 2.046 146 E HA 0.231 4.585 4.350 0.007 0.000 0.279 146 E C 0.364 176.927 176.600 -0.062 0.000 0.989 146 E CA -0.136 56.211 56.400 -0.090 0.000 0.798 146 E CB 0.834 30.450 29.700 -0.139 0.000 1.086 146 E HN 0.129 nan 8.360 nan 0.000 0.399 147 K N 0.641 121.018 120.400 -0.039 0.000 2.448 147 K HA 0.333 4.657 4.320 0.007 0.000 0.278 147 K C 1.204 177.794 176.600 -0.017 0.000 1.009 147 K CA 0.260 56.535 56.287 -0.020 0.000 0.995 147 K CB -0.188 32.303 32.500 -0.014 0.000 0.917 147 K HN 0.725 nan 8.250 nan 0.000 0.481 148 G N 0.375 109.180 108.800 0.008 0.000 2.199 148 G HA2 -0.203 3.762 3.960 0.007 0.000 0.254 148 G HA3 -0.203 3.762 3.960 0.007 0.000 0.254 148 G C 0.270 175.174 174.900 0.007 0.000 0.982 148 G CA 0.693 45.804 45.100 0.017 0.000 0.632 148 G HN 0.795 nan 8.290 nan 0.000 0.529 149 K N 0.153 120.543 120.400 -0.016 0.000 2.208 149 K HA 0.807 5.131 4.320 0.007 0.000 0.247 149 K C -0.072 176.546 176.600 0.031 0.000 0.953 149 K CA -0.467 55.763 56.287 -0.096 0.000 0.837 149 K CB 1.199 33.603 32.500 -0.161 0.000 1.131 149 K HN 0.544 nan 8.250 nan 0.000 0.431 150 W N -0.040 121.210 121.300 -0.083 0.000 3.248 150 W HA 0.646 5.309 4.660 0.006 0.000 0.311 150 W C -1.895 174.589 176.519 -0.060 0.000 1.258 150 W CA -0.945 56.354 57.345 -0.077 0.000 1.191 150 W CB 0.362 29.788 29.460 -0.058 0.000 1.389 150 W HN 0.169 nan 8.180 nan 0.000 0.561 151 V N 3.057 123.163 119.914 0.320 0.000 2.686 151 V HA 0.433 4.558 4.120 0.007 0.000 0.306 151 V C -0.441 175.843 176.094 0.317 0.000 1.065 151 V CA -0.915 61.522 62.300 0.228 0.000 0.894 151 V CB 1.954 33.858 31.823 0.135 0.000 1.004 151 V HN 0.405 nan 8.190 nan 0.000 0.424 152 K N 3.374 123.971 120.400 0.328 0.000 2.376 152 K HA 0.613 4.938 4.320 0.007 0.000 0.257 152 K C -1.004 175.649 176.600 0.088 0.000 0.939 152 K CA -0.644 55.760 56.287 0.195 0.000 0.809 152 K CB 2.543 35.166 32.500 0.205 0.000 1.121 152 K HN 0.412 nan 8.250 nan 0.000 0.425 153 V N 3.376 123.307 119.914 0.028 0.000 2.432 153 V HA 0.105 4.230 4.120 0.007 0.000 0.275 153 V C 1.374 177.430 176.094 -0.064 0.000 1.043 153 V CA -0.047 62.220 62.300 -0.054 0.000 0.925 153 V CB 1.155 32.931 31.823 -0.078 0.000 0.985 153 V HN 0.752 nan 8.190 nan 0.000 0.466 154 E N 2.933 123.075 120.200 -0.096 0.000 2.166 154 E HA 0.358 4.713 4.350 0.007 0.000 0.192 154 E C 0.931 177.480 176.600 -0.085 0.000 0.967 154 E CA 0.794 57.154 56.400 -0.066 0.000 0.840 154 E CB 0.662 30.332 29.700 -0.049 0.000 0.795 154 E HN 0.946 nan 8.360 nan 0.000 0.470 155 G N -0.278 108.410 108.800 -0.186 0.000 2.352 155 G HA2 0.104 4.068 3.960 0.007 0.000 0.283 155 G HA3 0.104 4.068 3.960 0.007 0.000 0.283 155 G C -2.007 172.702 174.900 -0.319 0.000 1.308 155 G CA -0.987 43.999 45.100 -0.190 0.000 0.892 155 G HN 0.061 nan 8.290 nan 0.000 0.504 156 W N 0.140 121.441 121.300 0.002 0.000 2.509 156 W HA 0.739 5.402 4.660 0.006 0.000 0.351 156 W C -0.108 176.404 176.519 -0.012 0.000 1.107 156 W CA -0.147 57.194 57.345 -0.007 0.000 1.264 156 W CB 1.779 31.236 29.460 -0.005 0.000 1.312 156 W HN 0.545 nan 8.180 nan 0.000 0.608 157 D N -0.787 119.754 120.400 0.236 0.000 2.559 157 D HA 0.486 5.130 4.640 0.007 0.000 0.250 157 D C -0.017 176.343 176.300 0.100 0.000 1.135 157 D CA -0.491 53.583 54.000 0.122 0.000 0.955 157 D CB 2.247 43.082 40.800 0.058 0.000 1.442 157 D HN 0.473 nan 8.370 nan 0.000 0.471 158 G N -0.011 108.816 108.800 0.045 0.000 2.531 158 G HA2 0.334 4.298 3.960 0.007 0.000 0.281 158 G HA3 0.334 4.298 3.960 0.007 0.000 0.281 158 G C 1.410 176.286 174.900 -0.041 0.000 1.382 158 G CA -0.395 44.709 45.100 0.008 0.000 1.045 158 G HN 0.525 nan 8.290 nan 0.000 0.533 159 I N -0.432 120.089 120.570 -0.082 0.000 2.286 159 I HA -0.131 4.043 4.170 0.007 0.000 0.248 159 I C 2.211 178.170 176.117 -0.262 0.000 1.115 159 I CA 0.992 62.162 61.300 -0.216 0.000 1.392 159 I CB -0.107 37.775 38.000 -0.196 0.000 1.065 159 I HN 0.319 nan 8.210 nan 0.000 0.418 160 D N 1.156 121.507 120.400 -0.083 0.000 2.092 160 D HA -0.187 4.458 4.640 0.007 0.000 0.193 160 D C 2.263 178.562 176.300 -0.003 0.000 0.994 160 D CA 1.785 55.786 54.000 0.001 0.000 0.828 160 D CB -0.114 40.701 40.800 0.024 0.000 0.963 160 D HN 0.321 nan 8.370 nan 0.000 0.450 161 A N 0.649 123.458 122.820 -0.018 0.000 1.902 161 A HA -0.072 4.253 4.320 0.007 0.000 0.217 161 A C 2.309 179.877 177.584 -0.028 0.000 1.181 161 A CA 2.484 54.515 52.037 -0.010 0.000 0.623 161 A CB -0.859 18.139 19.000 -0.003 0.000 0.818 161 A HN 0.260 nan 8.150 nan 0.000 0.443 162 A N -0.735 122.039 122.820 -0.076 0.000 1.908 162 A HA -0.213 4.112 4.320 0.007 0.000 0.218 162 A C 1.939 179.489 177.584 -0.057 0.000 1.181 162 A CA 1.807 53.784 52.037 -0.099 0.000 0.627 162 A CB -1.022 17.888 19.000 -0.151 0.000 0.818 162 A HN 0.766 nan 8.150 nan 0.000 0.445 163 H N -0.974 118.085 119.070 -0.018 0.000 2.389 163 H HA -0.085 4.473 4.556 0.004 0.000 0.299 163 H C 2.185 177.494 175.328 -0.031 0.000 1.081 163 H CA 1.333 57.366 56.048 -0.024 0.000 1.345 163 H CB 0.077 29.846 29.762 0.012 0.000 1.393 163 H HN 0.550 nan 8.280 nan 0.000 0.520 164 K N 1.214 121.673 120.400 0.099 0.000 2.032 164 K HA -0.241 4.084 4.320 0.007 0.000 0.209 164 K C 2.161 178.771 176.600 0.018 0.000 1.048 164 K CA 1.886 58.201 56.287 0.048 0.000 0.927 164 K CB 0.092 32.611 32.500 0.032 0.000 0.712 164 K HN 0.136 nan 8.250 nan 0.000 0.441 165 E N 0.886 121.085 120.200 -0.002 0.000 2.085 165 E HA -0.176 4.178 4.350 0.007 0.000 0.194 165 E C 1.810 178.385 176.600 -0.043 0.000 0.994 165 E CA 1.651 58.035 56.400 -0.026 0.000 0.801 165 E CB -0.166 29.508 29.700 -0.044 0.000 0.743 165 E HN 0.452 nan 8.360 nan 0.000 0.453 166 I N 0.067 120.600 120.570 -0.061 0.000 2.179 166 I HA -0.273 3.901 4.170 0.007 0.000 0.242 166 I C 2.304 178.395 176.117 -0.043 0.000 1.088 166 I CA 1.552 62.793 61.300 -0.099 0.000 1.357 166 I CB -0.586 37.318 38.000 -0.160 0.000 1.051 166 I HN 0.161 nan 8.210 nan 0.000 0.409 167 T N 0.474 115.022 114.554 -0.011 0.000 2.607 167 T HA -0.219 4.136 4.350 0.007 0.000 0.267 167 T C 1.525 176.230 174.700 0.008 0.000 1.049 167 T CA 1.934 64.034 62.100 0.002 0.000 1.162 167 T CB -0.410 68.466 68.868 0.013 0.000 0.863 167 T HN 0.334 nan 8.240 nan 0.000 0.424 168 D N 0.773 121.179 120.400 0.009 0.000 2.117 168 D HA -0.036 4.609 4.640 0.007 0.000 0.197 168 D C 2.382 178.697 176.300 0.026 0.000 0.987 168 D CA 1.285 55.295 54.000 0.016 0.000 0.829 168 D CB -0.907 39.901 40.800 0.012 0.000 0.961 168 D HN 0.500 nan 8.370 nan 0.000 0.460 169 G N 0.802 109.612 108.800 0.016 0.000 2.418 169 G HA2 -0.201 3.764 3.960 0.007 0.000 0.217 169 G HA3 -0.201 3.764 3.960 0.007 0.000 0.217 169 G C 1.890 176.830 174.900 0.067 0.000 1.158 169 G CA 0.622 45.742 45.100 0.034 0.000 0.771 169 G HN 0.230 nan 8.290 nan 0.000 0.545 170 V N 1.491 121.426 119.914 0.035 0.000 2.295 170 V HA -0.153 3.972 4.120 0.007 0.000 0.246 170 V C 3.325 179.482 176.094 0.106 0.000 1.049 170 V CA 2.114 64.446 62.300 0.054 0.000 1.024 170 V CB -0.818 31.014 31.823 0.015 0.000 0.648 170 V HN 0.491 nan 8.190 nan 0.000 0.447 171 A N 0.675 123.538 122.820 0.072 0.000 1.851 171 A HA -0.253 4.072 4.320 0.007 0.000 0.216 171 A C 2.030 179.664 177.584 0.084 0.000 1.195 171 A CA 2.171 54.248 52.037 0.068 0.000 0.622 171 A CB -0.820 18.204 19.000 0.041 0.000 0.831 171 A HN 0.611 nan 8.150 nan 0.000 0.444 172 N N -0.710 118.039 118.700 0.081 0.000 2.094 172 N HA -0.184 4.560 4.740 0.007 0.000 0.191 172 N C 1.377 176.943 175.510 0.092 0.000 1.023 172 N CA 1.630 54.722 53.050 0.070 0.000 0.857 172 N CB -0.776 37.749 38.487 0.063 0.000 1.013 172 N HN 0.563 nan 8.380 nan 0.000 0.426 173 F N 1.556 121.511 119.950 0.007 0.000 2.250 173 F HA -0.084 4.445 4.527 0.004 0.000 0.301 173 F C 1.467 177.275 175.800 0.013 0.000 1.077 173 F CA 1.222 59.229 58.000 0.012 0.000 1.348 173 F CB 0.124 39.137 39.000 0.021 0.000 1.040 173 F HN -0.056 nan 8.300 nan 0.000 0.509 174 K N 0.655 121.119 120.400 0.108 0.000 2.417 174 K HA 0.095 4.420 4.320 0.007 0.000 0.196 174 K C -0.068 176.510 176.600 -0.037 0.000 1.023 174 K CA 0.048 56.355 56.287 0.033 0.000 1.122 174 K CB 0.106 32.670 32.500 0.106 0.000 0.850 174 K HN 0.146 nan 8.250 nan 0.000 0.521 175 K N 0.000 120.365 120.400 -0.059 0.000 2.780 175 K HA 0.000 4.324 4.320 0.007 0.000 0.191 175 K CA 0.000 56.258 56.287 -0.048 0.000 0.838 175 K CB 0.000 32.467 32.500 -0.055 0.000 1.064 175 K HN 0.000 nan 8.250 nan 0.000 0.543