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 2qah_1_A DATA FIRST_RESID 3 DATA SEQUENCE LTNDERILSW NETPSKPRYT PPPGAIDAHC HVFGPMAQFP FSPKAKYLPR DATA SEQUENCE DAGPDMLFAL RDHLGFARNV IVQASCHGTD NAATLDAIAR AQGKARGIAV DATA SEQUENCE VDPAIDEAEL AALHEGGMRG IRFNFLKRLV DDAPKDKFLE VAGRLPAGWH DATA SEQUENCE VVIYFEADIL EELRPFMDAI PVPIVIDHMG RPDVRQGPDG ADMKAFRRLL DATA SEQUENCE DSREDIWFKA TCPDRLDPAG PPWDDFARSV APLVADYADR VIWGTDWPHP DATA SEQUENCE NMQDAIPDDG LVVDMIPRIA PTPELQHKML VTNPMRLYWS EEME 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 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.901 176.870 0.051 0.000 1.165 3 L CA 0.000 54.862 54.840 0.038 0.000 0.813 3 L CB 0.000 42.074 42.059 0.024 0.000 0.961 4 T N -1.548 113.030 114.554 0.041 0.000 2.908 4 T HA -0.007 4.342 4.350 -0.001 0.000 0.325 4 T C 0.873 175.610 174.700 0.062 0.000 1.092 4 T CA 0.773 62.901 62.100 0.048 0.000 1.125 4 T CB 0.568 69.456 68.868 0.034 0.000 1.016 4 T HN 0.821 nan 8.240 nan 0.000 0.550 5 N N 1.308 120.054 118.700 0.078 0.000 2.037 5 N HA -0.204 4.535 4.740 -0.001 0.000 0.196 5 N C 1.557 177.105 175.510 0.063 0.000 1.034 5 N CA 2.119 55.228 53.050 0.099 0.000 0.861 5 N CB -0.676 37.879 38.487 0.112 0.000 1.039 5 N HN 0.947 nan 8.380 nan 0.000 0.427 6 D N -0.339 120.085 120.400 0.041 0.000 2.182 6 D HA -0.151 4.488 4.640 -0.001 0.000 0.201 6 D C 1.270 177.570 176.300 0.000 0.000 0.986 6 D CA 1.251 55.260 54.000 0.015 0.000 0.847 6 D CB -0.066 40.743 40.800 0.015 0.000 0.942 6 D HN 0.488 nan 8.370 nan 0.000 0.467 7 E N -0.663 119.543 120.200 0.009 0.000 2.435 7 E HA 0.049 4.398 4.350 -0.001 0.000 0.195 7 E C 0.634 177.230 176.600 -0.005 0.000 1.029 7 E CA 0.040 56.440 56.400 0.001 0.000 0.865 7 E CB 0.356 30.061 29.700 0.009 0.000 0.833 7 E HN 0.304 nan 8.360 nan 0.000 0.510 8 R N 0.709 121.210 120.500 0.001 0.000 2.541 8 R HA 0.277 4.616 4.340 -0.001 0.000 0.263 8 R C 0.059 176.331 176.300 -0.047 0.000 1.112 8 R CA -0.785 55.306 56.100 -0.014 0.000 1.170 8 R CB 0.748 31.060 30.300 0.020 0.000 1.167 8 R HN -0.045 nan 8.270 nan 0.000 0.582 9 I N 2.318 122.843 120.570 -0.075 0.000 2.371 9 I HA 0.124 4.293 4.170 -0.001 0.000 0.290 9 I C 0.093 176.127 176.117 -0.138 0.000 1.028 9 I CA -0.851 60.384 61.300 -0.108 0.000 1.345 9 I CB 0.210 38.137 38.000 -0.121 0.000 1.407 9 I HN 0.321 nan 8.210 nan 0.000 0.501 10 L N 6.887 127.964 121.223 -0.244 0.000 2.275 10 L HA 0.403 4.742 4.340 -0.001 0.000 0.288 10 L C 0.810 177.464 176.870 -0.360 0.000 1.046 10 L CA 0.588 55.110 54.840 -0.531 0.000 0.805 10 L CB 1.343 43.050 42.059 -0.587 0.000 1.193 10 L HN 0.709 nan 8.230 nan 0.000 0.426 11 S N 2.236 117.788 115.700 -0.245 0.000 2.819 11 S HA 0.264 4.734 4.470 -0.001 0.000 0.249 11 S C -0.523 174.209 174.600 0.219 0.000 1.030 11 S CA -0.640 57.592 58.200 0.054 0.000 1.052 11 S CB -0.561 62.750 63.200 0.186 0.000 1.017 11 S HN 0.685 nan 8.310 nan 0.000 0.576 12 W N 0.857 122.194 121.300 0.062 0.000 2.902 12 W HA 0.717 5.377 4.660 -0.001 0.000 0.346 12 W C -0.891 175.724 176.519 0.160 0.000 1.139 12 W CA -1.151 56.287 57.345 0.155 0.000 1.139 12 W CB 0.363 29.856 29.460 0.055 0.000 1.439 12 W HN -0.116 nan 8.180 nan 0.000 0.558 13 N N 1.268 120.207 118.700 0.398 0.000 2.422 13 N HA 0.080 4.819 4.740 -0.001 0.000 0.264 13 N C 0.228 175.933 175.510 0.326 0.000 1.063 13 N CA 0.058 53.249 53.050 0.236 0.000 0.959 13 N CB 1.167 39.792 38.487 0.231 0.000 1.087 13 N HN 0.751 nan 8.380 nan 0.000 0.483 14 E N 0.879 121.180 120.200 0.169 0.000 2.481 14 E HA 0.007 4.356 4.350 -0.001 0.000 0.195 14 E C -0.190 176.501 176.600 0.152 0.000 1.047 14 E CA 0.561 57.093 56.400 0.220 0.000 0.867 14 E CB 0.197 29.965 29.700 0.112 0.000 0.858 14 E HN 0.630 nan 8.360 nan 0.000 0.513 15 T N 0.561 115.183 114.554 0.114 0.000 3.305 15 T HA 0.255 4.605 4.350 -0.001 0.000 0.348 15 T C -2.672 172.080 174.700 0.087 0.000 1.394 15 T CA -1.866 60.271 62.100 0.061 0.000 1.549 15 T CB 0.961 69.853 68.868 0.040 0.000 0.962 15 T HN -0.155 nan 8.240 nan 0.000 0.609 16 P HA 0.300 nan 4.420 nan 0.000 0.272 16 P C -0.039 177.403 177.300 0.235 0.000 1.223 16 P CA -0.164 63.053 63.100 0.194 0.000 0.784 16 P CB 0.797 32.654 31.700 0.261 0.000 0.923 17 S N 0.882 116.723 115.700 0.234 0.000 2.593 17 S HA 0.138 4.607 4.470 -0.001 0.000 0.269 17 S C 0.381 175.171 174.600 0.316 0.000 1.334 17 S CA -0.398 57.935 58.200 0.221 0.000 1.015 17 S CB 0.144 63.434 63.200 0.149 0.000 0.912 17 S HN 0.359 nan 8.310 nan 0.000 0.541 18 K N 2.197 122.728 120.400 0.219 0.000 2.401 18 K HA 0.211 4.531 4.320 -0.001 0.000 0.278 18 K C -2.655 173.957 176.600 0.021 0.000 1.018 18 K CA -1.476 54.813 56.287 0.003 0.000 0.981 18 K CB -0.115 32.381 32.500 -0.007 0.000 0.933 18 K HN 0.180 nan 8.250 nan 0.000 0.477 19 P HA 0.076 nan 4.420 nan 0.000 0.266 19 P C -0.272 177.047 177.300 0.032 0.000 1.195 19 P CA -0.153 62.982 63.100 0.058 0.000 0.768 19 P CB 0.857 32.597 31.700 0.066 0.000 0.838 20 R N 2.548 123.090 120.500 0.070 0.000 2.092 20 R HA -0.076 4.263 4.340 -0.001 0.000 0.231 20 R C 0.541 176.882 176.300 0.067 0.000 1.119 20 R CA 0.877 57.010 56.100 0.056 0.000 0.970 20 R CB -0.832 29.509 30.300 0.068 0.000 0.864 20 R HN 0.463 nan 8.270 nan 0.000 0.440 21 Y N 0.741 121.021 120.300 -0.033 0.000 2.526 21 Y HA 0.085 4.635 4.550 -0.001 0.000 0.330 21 Y C -0.372 175.460 175.900 -0.113 0.000 1.156 21 Y CA -0.125 57.933 58.100 -0.070 0.000 1.419 21 Y CB 0.586 38.996 38.460 -0.082 0.000 1.250 21 Y HN -0.053 nan 8.280 nan 0.000 0.540 22 T N 8.582 122.675 114.554 -0.768 0.000 2.772 22 T HA 0.550 4.899 4.350 -0.001 0.000 0.288 22 T C -2.777 171.205 174.700 -1.196 0.000 0.994 22 T CA -2.313 59.307 62.100 -0.801 0.000 0.951 22 T CB 0.713 69.341 68.868 -0.400 0.000 0.933 22 T HN 0.469 nan 8.240 nan 0.000 0.447 23 P HA 0.341 nan 4.420 nan 0.000 0.272 23 P C -2.505 174.513 177.300 -0.471 0.000 1.223 23 P CA -1.252 61.366 63.100 -0.803 0.000 0.784 23 P CB -0.525 30.657 31.700 -0.865 0.000 0.923 24 P HA -0.039 nan 4.420 nan 0.000 0.266 24 P C -1.724 175.453 177.300 -0.205 0.000 1.186 24 P CA -0.465 62.524 63.100 -0.185 0.000 0.767 24 P CB -0.740 30.870 31.700 -0.149 0.000 0.820 25 P HA -0.176 nan 4.420 nan 0.000 0.218 25 P C 1.028 178.247 177.300 -0.134 0.000 1.154 25 P CA 2.101 65.124 63.100 -0.128 0.000 0.872 25 P CB -0.167 31.484 31.700 -0.081 0.000 0.790 26 G N -2.033 106.685 108.800 -0.137 0.000 3.936 26 G HA2 0.452 4.412 3.960 -0.001 0.000 0.296 26 G HA3 0.452 4.412 3.960 -0.001 0.000 0.296 26 G C 0.181 174.999 174.900 -0.136 0.000 1.121 26 G CA 0.111 45.128 45.100 -0.138 0.000 0.899 26 G HN 0.390 nan 8.290 nan 0.000 0.542 27 A N 0.417 123.157 122.820 -0.133 0.000 2.466 27 A HA 0.602 4.921 4.320 -0.001 0.000 0.238 27 A C -0.042 177.666 177.584 0.206 0.000 1.074 27 A CA 0.301 52.323 52.037 -0.026 0.000 0.774 27 A CB 0.307 19.174 19.000 -0.222 0.000 1.015 27 A HN 0.383 nan 8.150 nan 0.000 0.498 28 I N 1.185 121.952 120.570 0.328 0.000 2.498 28 I HA 0.219 4.388 4.170 -0.001 0.000 0.290 28 I C -0.962 175.349 176.117 0.324 0.000 1.032 28 I CA -0.670 60.796 61.300 0.276 0.000 1.073 28 I CB 2.099 40.202 38.000 0.172 0.000 1.251 28 I HN 0.671 nan 8.210 nan 0.000 0.426 29 D N 5.710 126.145 120.400 0.057 0.000 2.396 29 D HA 0.385 5.024 4.640 -0.001 0.000 0.225 29 D C 0.366 176.609 176.300 -0.095 0.000 1.121 29 D CA -0.284 53.620 54.000 -0.159 0.000 0.853 29 D CB 1.674 42.127 40.800 -0.578 0.000 1.043 29 D HN 0.633 nan 8.370 nan 0.000 0.500 30 A N 3.888 126.695 122.820 -0.021 0.000 2.415 30 A HA 0.138 4.458 4.320 -0.001 0.000 0.248 30 A C 0.190 177.717 177.584 -0.094 0.000 1.299 30 A CA -0.194 51.806 52.037 -0.061 0.000 0.899 30 A CB -0.380 18.674 19.000 0.089 0.000 0.997 30 A HN 0.663 nan 8.150 nan 0.000 0.506 31 H N -0.717 118.191 119.070 -0.269 0.000 2.941 31 H HA 0.421 4.976 4.556 -0.001 0.000 0.291 31 H C -0.706 174.366 175.328 -0.427 0.000 1.361 31 H CA -0.601 55.254 56.048 -0.322 0.000 1.606 31 H CB 0.429 30.069 29.762 -0.203 0.000 1.848 31 H HN 0.469 nan 8.280 nan 0.000 0.601 32 C N 2.403 121.263 119.300 -0.734 0.000 3.318 32 C HA 0.816 5.276 4.460 -0.001 0.000 0.329 32 C C -1.073 173.326 174.990 -0.984 0.000 1.449 32 C CA -0.567 58.055 59.018 -0.661 0.000 1.397 32 C CB 2.022 29.593 27.740 -0.282 0.000 1.810 32 C HN 0.852 nan 8.230 nan 0.000 0.449 33 H N -1.396 117.503 119.070 -0.286 0.000 2.990 33 H HA 0.772 5.327 4.556 -0.001 0.000 0.336 33 H C -1.582 173.510 175.328 -0.393 0.000 1.306 33 H CA -0.482 55.375 56.048 -0.318 0.000 1.118 33 H CB 1.629 31.215 29.762 -0.293 0.000 1.856 33 H HN 0.657 nan 8.280 nan 0.000 0.538 34 V N 1.758 121.556 119.914 -0.193 0.000 2.680 34 V HA 0.363 4.483 4.120 -0.001 0.000 0.309 34 V C -1.288 174.760 176.094 -0.077 0.000 1.052 34 V CA -0.618 61.526 62.300 -0.259 0.000 0.908 34 V CB 1.728 33.443 31.823 -0.180 0.000 1.001 34 V HN 0.421 nan 8.190 nan 0.000 0.431 35 F N 3.595 123.553 119.950 0.015 0.000 2.444 35 F HA 0.802 5.328 4.527 -0.001 0.000 0.342 35 F C 0.932 176.912 175.800 0.300 0.000 1.121 35 F CA -0.297 57.869 58.000 0.277 0.000 0.997 35 F CB 1.030 40.169 39.000 0.231 0.000 1.130 35 F HN 0.836 nan 8.300 nan 0.000 0.454 36 G N 4.089 113.235 108.800 0.576 0.000 2.574 36 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.286 36 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.286 36 G C -2.769 172.270 174.900 0.232 0.000 1.212 36 G CA -1.060 44.159 45.100 0.199 0.000 0.979 36 G HN 0.475 nan 8.290 nan 0.000 0.557 37 P HA 0.167 nan 4.420 nan 0.000 0.262 37 P C 1.193 178.526 177.300 0.054 0.000 1.182 37 P CA 0.384 63.569 63.100 0.141 0.000 0.761 37 P CB 0.335 32.094 31.700 0.097 0.000 0.795 38 M N 3.437 123.025 119.600 -0.021 0.000 2.192 38 M HA -0.312 4.168 4.480 -0.001 0.000 0.259 38 M C 1.667 177.909 176.300 -0.098 0.000 1.071 38 M CA 2.365 57.570 55.300 -0.159 0.000 1.082 38 M CB -0.382 32.220 32.600 0.004 0.000 1.373 38 M HN 0.469 nan 8.290 nan 0.000 0.408 39 A N 0.464 123.247 122.820 -0.062 0.000 1.858 39 A HA -0.236 4.084 4.320 -0.001 0.000 0.216 39 A C 1.954 179.423 177.584 -0.192 0.000 1.190 39 A CA 1.850 53.833 52.037 -0.090 0.000 0.617 39 A CB -0.720 18.243 19.000 -0.062 0.000 0.827 39 A HN 0.721 nan 8.150 nan 0.000 0.443 40 Q N -1.249 118.360 119.800 -0.318 0.000 2.096 40 Q HA 0.042 4.381 4.340 -0.001 0.000 0.197 40 Q C -0.350 175.153 176.000 -0.827 0.000 0.964 40 Q CA 0.716 56.099 55.803 -0.700 0.000 0.838 40 Q CB -0.279 27.839 28.738 -1.032 0.000 0.906 40 Q HN 0.607 nan 8.270 nan 0.000 0.444 41 F N 3.239 123.110 119.950 -0.131 0.000 2.532 41 F HA 0.457 4.983 4.527 -0.001 0.000 0.365 41 F C -2.251 173.435 175.800 -0.190 0.000 1.112 41 F CA -2.614 55.283 58.000 -0.172 0.000 1.082 41 F CB 1.615 40.455 39.000 -0.268 0.000 1.319 41 F HN -0.081 nan 8.300 nan 0.000 0.457 42 P HA 0.170 nan 4.420 nan 0.000 0.275 42 P C -0.545 176.747 177.300 -0.012 0.000 1.266 42 P CA -0.170 62.883 63.100 -0.080 0.000 0.793 42 P CB 0.951 32.654 31.700 0.005 0.000 1.074 43 F N -1.059 118.966 119.950 0.124 0.000 2.378 43 F HA 0.237 4.763 4.527 -0.001 0.000 0.325 43 F C 1.667 177.466 175.800 -0.002 0.000 1.097 43 F CA -0.532 57.433 58.000 -0.057 0.000 1.079 43 F CB 0.625 39.509 39.000 -0.193 0.000 1.240 43 F HN 0.172 nan 8.300 nan 0.000 0.519 44 S N 2.239 118.044 115.700 0.174 0.000 2.546 44 S HA 0.057 4.526 4.470 -0.001 0.000 0.290 44 S C -1.679 172.958 174.600 0.062 0.000 1.290 44 S CA -1.068 57.191 58.200 0.099 0.000 1.069 44 S CB 0.705 63.942 63.200 0.061 0.000 0.846 44 S HN 0.374 nan 8.310 nan 0.000 0.495 45 P HA -0.026 nan 4.420 nan 0.000 0.221 45 P C 0.547 177.841 177.300 -0.011 0.000 1.145 45 P CA 1.079 64.192 63.100 0.021 0.000 0.795 45 P CB 0.058 31.770 31.700 0.019 0.000 0.775 46 K N -0.622 119.772 120.400 -0.011 0.000 2.525 46 K HA 0.136 4.455 4.320 -0.001 0.000 0.192 46 K C 1.779 178.335 176.600 -0.074 0.000 1.029 46 K CA 0.418 56.684 56.287 -0.035 0.000 1.029 46 K CB -0.242 32.248 32.500 -0.016 0.000 0.814 46 K HN 0.068 nan 8.250 nan 0.000 0.503 47 A N 1.635 124.402 122.820 -0.089 0.000 2.015 47 A HA -0.174 4.146 4.320 -0.001 0.000 0.219 47 A C 0.924 178.377 177.584 -0.218 0.000 1.163 47 A CA 1.377 53.326 52.037 -0.145 0.000 0.646 47 A CB -0.087 18.811 19.000 -0.171 0.000 0.806 47 A HN 0.352 nan 8.150 nan 0.000 0.448 48 K N -3.631 116.611 120.400 -0.263 0.000 10.062 48 K HA -0.258 4.061 4.320 -0.001 0.000 0.515 48 K C -0.752 175.438 176.600 -0.684 0.000 0.373 48 K CA 2.169 58.169 56.287 -0.477 0.000 1.953 48 K CB -1.279 30.932 32.500 -0.482 0.000 0.729 48 K HN 0.472 nan 8.250 nan 0.000 1.124 49 Y N 1.420 121.611 120.300 -0.181 0.000 2.686 49 Y HA 0.399 4.949 4.550 -0.001 0.000 0.331 49 Y C -0.373 175.340 175.900 -0.312 0.000 0.996 49 Y CA -0.796 57.181 58.100 -0.205 0.000 1.293 49 Y CB 0.818 39.174 38.460 -0.174 0.000 1.092 49 Y HN 0.057 nan 8.280 nan 0.000 0.524 50 L N 6.477 127.567 121.223 -0.223 0.000 2.380 50 L HA 0.390 4.729 4.340 -0.001 0.000 0.273 50 L C -2.052 174.583 176.870 -0.391 0.000 1.138 50 L CA -1.831 52.728 54.840 -0.469 0.000 0.832 50 L CB 0.113 41.931 42.059 -0.401 0.000 1.124 50 L HN 0.316 nan 8.230 nan 0.000 0.454 51 P HA 0.255 nan 4.420 nan 0.000 0.281 51 P C -0.536 176.751 177.300 -0.022 0.000 1.249 51 P CA -0.897 62.001 63.100 -0.336 0.000 0.810 51 P CB 0.988 32.238 31.700 -0.749 0.000 1.008 52 R N 1.224 121.842 120.500 0.197 0.000 2.734 52 R HA 0.095 4.435 4.340 -0.001 0.000 0.266 52 R C 0.214 176.873 176.300 0.599 0.000 1.044 52 R CA 0.378 56.696 56.100 0.363 0.000 1.128 52 R CB -0.368 30.115 30.300 0.305 0.000 1.010 52 R HN 0.438 nan 8.270 nan 0.000 0.461 53 D N 0.869 121.554 120.400 0.474 0.000 2.443 53 D HA 0.245 4.884 4.640 -0.001 0.000 0.239 53 D C -0.700 175.788 176.300 0.315 0.000 1.136 53 D CA 0.784 55.024 54.000 0.400 0.000 0.879 53 D CB 1.030 41.992 40.800 0.269 0.000 1.195 53 D HN 0.536 nan 8.370 nan 0.000 0.443 54 A N 1.855 124.715 122.820 0.067 0.000 3.005 54 A HA 0.578 4.897 4.320 -0.001 0.000 0.308 54 A C 0.321 177.795 177.584 -0.182 0.000 1.173 54 A CA -0.519 51.320 52.037 -0.329 0.000 0.796 54 A CB 0.597 18.822 19.000 -1.292 0.000 1.325 54 A HN 0.477 nan 8.150 nan 0.000 0.467 55 G N 0.842 109.615 108.800 -0.045 0.000 2.568 55 G HA2 0.584 4.544 3.960 -0.001 0.000 0.293 55 G HA3 0.584 4.544 3.960 -0.001 0.000 0.293 55 G C -1.586 173.204 174.900 -0.184 0.000 1.347 55 G CA -1.563 43.495 45.100 -0.070 0.000 1.039 55 G HN 0.201 nan 8.290 nan 0.000 0.523 56 P HA -0.037 nan 4.420 nan 0.000 0.217 56 P C 1.106 177.858 177.300 -0.913 0.000 1.150 56 P CA 1.019 63.713 63.100 -0.677 0.000 0.832 56 P CB 0.266 31.712 31.700 -0.424 0.000 0.787 57 D N -1.084 119.079 120.400 -0.395 0.000 2.117 57 D HA -0.093 4.547 4.640 -0.001 0.000 0.198 57 D C 1.938 178.107 176.300 -0.218 0.000 0.982 57 D CA 1.210 55.079 54.000 -0.219 0.000 0.828 57 D CB -0.532 40.241 40.800 -0.045 0.000 0.967 57 D HN 0.187 nan 8.370 nan 0.000 0.464 58 M N 0.194 119.678 119.600 -0.194 0.000 2.106 58 M HA -0.185 4.294 4.480 -0.001 0.000 0.259 58 M C 2.223 178.209 176.300 -0.524 0.000 1.068 58 M CA 0.992 56.165 55.300 -0.211 0.000 1.100 58 M CB -0.212 32.382 32.600 -0.010 0.000 1.351 58 M HN 0.026 nan 8.290 nan 0.000 0.404 59 L N 0.018 120.870 121.223 -0.618 0.000 2.017 59 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 59 L C 1.986 178.587 176.870 -0.448 0.000 1.073 59 L CA 1.986 56.374 54.840 -0.753 0.000 0.745 59 L CB -0.718 41.004 42.059 -0.561 0.000 0.894 59 L HN 0.121 nan 8.230 nan 0.000 0.432 60 F N 0.192 120.009 119.950 -0.223 0.000 2.186 60 F HA -0.009 4.517 4.527 -0.001 0.000 0.299 60 F C 2.586 178.300 175.800 -0.143 0.000 1.090 60 F CA 0.624 58.533 58.000 -0.151 0.000 1.307 60 F CB -1.927 37.019 39.000 -0.089 0.000 1.019 60 F HN 0.200 nan 8.300 nan 0.000 0.489 61 A N 1.019 123.827 122.820 -0.021 0.000 1.865 61 A HA -0.173 4.147 4.320 -0.001 0.000 0.217 61 A C 2.351 179.884 177.584 -0.085 0.000 1.191 61 A CA 1.620 53.629 52.037 -0.047 0.000 0.623 61 A CB -1.189 17.764 19.000 -0.079 0.000 0.826 61 A HN 0.358 nan 8.150 nan 0.000 0.444 62 L N -0.227 120.832 121.223 -0.274 0.000 2.012 62 L HA -0.206 4.133 4.340 -0.001 0.000 0.210 62 L C 2.637 179.442 176.870 -0.108 0.000 1.073 62 L CA 2.607 57.252 54.840 -0.325 0.000 0.748 62 L CB -0.833 40.677 42.059 -0.915 0.000 0.891 62 L HN 0.566 nan 8.230 nan 0.000 0.431 63 R N 0.099 120.535 120.500 -0.107 0.000 2.091 63 R HA -0.200 4.139 4.340 -0.001 0.000 0.238 63 R C 1.750 178.128 176.300 0.131 0.000 1.136 63 R CA 2.062 58.186 56.100 0.041 0.000 0.959 63 R CB -0.460 29.870 30.300 0.051 0.000 0.856 63 R HN 0.454 nan 8.270 nan 0.000 0.437 64 D N -0.455 119.997 120.400 0.086 0.000 2.097 64 D HA -0.159 4.480 4.640 -0.001 0.000 0.197 64 D C 1.861 178.213 176.300 0.087 0.000 0.984 64 D CA 1.364 55.408 54.000 0.072 0.000 0.826 64 D CB -0.698 40.136 40.800 0.056 0.000 0.973 64 D HN 0.416 nan 8.370 nan 0.000 0.460 65 H N 0.089 119.166 119.070 0.013 0.000 2.357 65 H HA -0.124 4.432 4.556 -0.001 0.000 0.296 65 H C 1.703 177.065 175.328 0.057 0.000 1.108 65 H CA 1.267 57.329 56.048 0.022 0.000 1.273 65 H CB -0.183 29.583 29.762 0.008 0.000 1.367 65 H HN 0.006 nan 8.280 nan 0.000 0.498 66 L N -0.835 120.425 121.223 0.062 0.000 2.446 66 L HA 0.219 4.559 4.340 -0.001 0.000 0.219 66 L C 1.752 178.654 176.870 0.053 0.000 1.116 66 L CA 1.339 56.250 54.840 0.117 0.000 0.844 66 L CB -0.266 42.033 42.059 0.400 0.000 0.970 66 L HN 0.668 nan 8.230 nan 0.000 0.457 67 G N -1.687 107.127 108.800 0.024 0.000 2.141 67 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.195 67 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.195 67 G C 0.139 174.905 174.900 -0.224 0.000 1.012 67 G CA -0.348 44.665 45.100 -0.146 0.000 0.696 67 G HN 0.150 nan 8.290 nan 0.000 0.508 68 F N -0.316 119.611 119.950 -0.038 0.000 2.403 68 F HA 0.661 5.187 4.527 -0.001 0.000 0.326 68 F C 1.438 177.202 175.800 -0.059 0.000 1.081 68 F CA -0.059 57.923 58.000 -0.029 0.000 1.041 68 F CB 1.641 40.658 39.000 0.029 0.000 1.234 68 F HN 0.066 nan 8.300 nan 0.000 0.503 69 A N 1.913 124.797 122.820 0.105 0.000 1.973 69 A HA 0.338 4.658 4.320 -0.001 0.000 0.210 69 A C 0.707 178.262 177.584 -0.049 0.000 1.200 69 A CA 0.486 52.509 52.037 -0.023 0.000 0.707 69 A CB 0.171 19.115 19.000 -0.093 0.000 0.862 69 A HN 0.738 nan 8.150 nan 0.000 0.461 70 R N -2.067 118.428 120.500 -0.009 0.000 2.795 70 R HA 0.579 4.919 4.340 -0.001 0.000 0.268 70 R C -1.758 174.569 176.300 0.045 0.000 1.041 70 R CA -0.731 55.340 56.100 -0.049 0.000 0.927 70 R CB 1.226 31.352 30.300 -0.290 0.000 1.235 70 R HN 0.302 nan 8.270 nan 0.000 0.463 71 N N -0.994 117.765 118.700 0.098 0.000 2.416 71 N HA 0.481 5.220 4.740 -0.001 0.000 0.276 71 N C -1.863 173.680 175.510 0.056 0.000 1.261 71 N CA -0.662 52.412 53.050 0.041 0.000 0.790 71 N CB 2.898 41.396 38.487 0.018 0.000 1.554 71 N HN 0.081 nan 8.380 nan 0.000 0.481 72 V N 1.890 121.727 119.914 -0.129 0.000 2.407 72 V HA 0.461 4.580 4.120 -0.001 0.000 0.291 72 V C -0.538 175.355 176.094 -0.334 0.000 1.018 72 V CA -0.593 61.518 62.300 -0.315 0.000 0.842 72 V CB 1.118 32.519 31.823 -0.703 0.000 0.996 72 V HN 0.541 nan 8.190 nan 0.000 0.426 73 I N 5.310 125.703 120.570 -0.295 0.000 2.315 73 I HA 0.403 4.572 4.170 -0.001 0.000 0.291 73 I C -0.411 175.511 176.117 -0.325 0.000 1.006 73 I CA -0.623 60.496 61.300 -0.302 0.000 1.265 73 I CB 1.632 39.512 38.000 -0.201 0.000 1.387 73 I HN 0.245 nan 8.210 nan 0.000 0.475 74 V N 5.894 125.561 119.914 -0.413 0.000 2.370 74 V HA 0.141 4.260 4.120 -0.001 0.000 0.283 74 V C 0.238 176.268 176.094 -0.106 0.000 1.023 74 V CA -0.723 61.390 62.300 -0.312 0.000 0.857 74 V CB 1.435 32.980 31.823 -0.462 0.000 0.985 74 V HN 0.772 nan 8.190 nan 0.000 0.443 75 Q N 4.093 123.844 119.800 -0.081 0.000 2.368 75 Q HA 0.195 4.534 4.340 -0.001 0.000 0.331 75 Q C 0.110 176.168 176.000 0.098 0.000 1.086 75 Q CA 0.897 56.698 55.803 -0.003 0.000 1.031 75 Q CB 0.591 29.307 28.738 -0.036 0.000 1.125 75 Q HN 0.953 nan 8.270 nan 0.000 0.389 76 A N 3.363 126.286 122.820 0.172 0.000 2.316 76 A HA 0.377 4.696 4.320 -0.001 0.000 0.284 76 A C 0.963 178.595 177.584 0.081 0.000 1.115 76 A CA 0.032 52.167 52.037 0.164 0.000 0.812 76 A CB 0.565 19.759 19.000 0.323 0.000 1.064 76 A HN 1.100 nan 8.150 nan 0.000 0.489 77 S N 0.298 115.989 115.700 -0.014 0.000 2.447 77 S HA -0.179 4.291 4.470 -0.001 0.000 0.233 77 S C 1.680 176.247 174.600 -0.056 0.000 1.006 77 S CA 1.472 59.653 58.200 -0.031 0.000 0.957 77 S CB -1.394 61.772 63.200 -0.057 0.000 0.773 77 S HN 1.276 nan 8.310 nan 0.000 0.507 78 C N 0.217 119.434 119.300 -0.138 0.000 2.448 78 C HA 0.205 4.665 4.460 -0.001 0.000 0.280 78 C C 2.097 177.019 174.990 -0.114 0.000 1.398 78 C CA -0.098 58.788 59.018 -0.220 0.000 1.774 78 C CB -1.903 25.534 27.740 -0.505 0.000 1.888 78 C HN 0.562 nan 8.230 nan 0.000 0.519 79 H N 1.602 120.767 119.070 0.160 0.000 2.547 79 H HA 0.234 4.790 4.556 -0.001 0.000 0.274 79 H C 2.028 177.397 175.328 0.068 0.000 1.024 79 H CA 0.833 56.963 56.048 0.136 0.000 1.155 79 H CB -0.757 29.066 29.762 0.102 0.000 1.344 79 H HN 0.700 nan 8.280 nan 0.000 0.598 80 G N 1.231 110.100 108.800 0.114 0.000 2.651 80 G HA2 -0.453 3.506 3.960 -0.001 0.000 0.387 80 G HA3 -0.453 3.506 3.960 -0.001 0.000 0.387 80 G C 1.422 176.371 174.900 0.081 0.000 1.291 80 G CA 1.738 46.886 45.100 0.081 0.000 0.958 80 G HN 0.410 nan 8.290 nan 0.000 0.549 81 T N 0.732 115.331 114.554 0.075 0.000 3.072 81 T HA 0.114 4.463 4.350 -0.001 0.000 0.266 81 T C 0.826 175.559 174.700 0.055 0.000 1.127 81 T CA 1.277 63.416 62.100 0.065 0.000 1.107 81 T CB -0.085 68.824 68.868 0.069 0.000 0.910 81 T HN 0.571 nan 8.240 nan 0.000 0.513 82 D N 2.025 122.465 120.400 0.067 0.000 2.365 82 D HA 0.103 4.743 4.640 -0.001 0.000 0.237 82 D C 0.434 176.727 176.300 -0.012 0.000 1.190 82 D CA -0.303 53.723 54.000 0.042 0.000 0.867 82 D CB 0.157 41.000 40.800 0.072 0.000 1.050 82 D HN 0.031 nan 8.370 nan 0.000 0.491 83 N N 2.914 121.586 118.700 -0.047 0.000 2.370 83 N HA 0.016 4.755 4.740 -0.001 0.000 0.198 83 N C 1.277 176.660 175.510 -0.212 0.000 1.156 83 N CA -0.025 52.958 53.050 -0.112 0.000 0.839 83 N CB 0.675 39.115 38.487 -0.078 0.000 0.989 83 N HN 0.451 nan 8.380 nan 0.000 0.468 84 A N 1.662 124.345 122.820 -0.228 0.000 1.873 84 A HA -0.153 4.167 4.320 -0.001 0.000 0.218 84 A C 2.433 179.496 177.584 -0.869 0.000 1.193 84 A CA 2.002 53.835 52.037 -0.340 0.000 0.629 84 A CB -0.727 18.236 19.000 -0.063 0.000 0.826 84 A HN 0.321 nan 8.150 nan 0.000 0.447 85 A N -1.371 120.778 122.820 -1.119 0.000 1.908 85 A HA -0.105 4.214 4.320 -0.001 0.000 0.218 85 A C 2.313 179.453 177.584 -0.740 0.000 1.181 85 A CA 2.414 53.645 52.037 -1.344 0.000 0.627 85 A CB -1.258 17.192 19.000 -0.917 0.000 0.818 85 A HN 0.465 nan 8.150 nan 0.000 0.445 86 T N 0.293 114.558 114.554 -0.480 0.000 2.812 86 T HA -0.025 4.325 4.350 -0.001 0.000 0.264 86 T C 1.811 176.358 174.700 -0.255 0.000 1.042 86 T CA 1.352 63.276 62.100 -0.293 0.000 1.140 86 T CB -0.351 68.388 68.868 -0.216 0.000 0.870 86 T HN 0.364 nan 8.240 nan 0.000 0.445 87 L N 0.793 121.857 121.223 -0.266 0.000 2.046 87 L HA -0.124 4.215 4.340 -0.001 0.000 0.208 87 L C 2.484 179.259 176.870 -0.159 0.000 1.077 87 L CA 1.458 56.190 54.840 -0.179 0.000 0.747 87 L CB -0.531 41.443 42.059 -0.141 0.000 0.896 87 L HN 0.232 nan 8.230 nan 0.000 0.432 88 D N -0.225 120.020 120.400 -0.259 0.000 2.104 88 D HA -0.203 4.437 4.640 -0.001 0.000 0.194 88 D C 2.167 178.427 176.300 -0.066 0.000 0.994 88 D CA 1.402 55.316 54.000 -0.142 0.000 0.830 88 D CB 0.105 40.779 40.800 -0.211 0.000 0.959 88 D HN 0.296 nan 8.370 nan 0.000 0.452 89 A N -0.067 122.673 122.820 -0.133 0.000 1.898 89 A HA -0.103 4.216 4.320 -0.001 0.000 0.216 89 A C 2.301 179.941 177.584 0.092 0.000 1.181 89 A CA 1.001 53.018 52.037 -0.032 0.000 0.620 89 A CB -0.757 18.159 19.000 -0.140 0.000 0.819 89 A HN 0.337 nan 8.150 nan 0.000 0.442 90 I N -0.031 120.538 120.570 -0.000 0.000 2.163 90 I HA -0.334 3.835 4.170 -0.001 0.000 0.243 90 I C 3.000 179.138 176.117 0.036 0.000 1.085 90 I CA 1.133 62.443 61.300 0.016 0.000 1.347 90 I CB -0.420 37.544 38.000 -0.061 0.000 1.044 90 I HN 0.365 nan 8.210 nan 0.000 0.408 91 A N 1.145 123.977 122.820 0.020 0.000 1.873 91 A HA -0.261 4.059 4.320 -0.001 0.000 0.218 91 A C 2.364 179.982 177.584 0.056 0.000 1.193 91 A CA 1.962 54.018 52.037 0.031 0.000 0.629 91 A CB -0.748 18.271 19.000 0.031 0.000 0.826 91 A HN 0.382 nan 8.150 nan 0.000 0.447 92 R N -0.421 120.149 120.500 0.117 0.000 2.241 92 R HA 0.001 4.340 4.340 -0.001 0.000 0.224 92 R C 2.051 178.391 176.300 0.067 0.000 1.101 92 R CA 0.834 57.037 56.100 0.171 0.000 0.995 92 R CB -0.453 30.031 30.300 0.307 0.000 0.870 92 R HN 0.503 nan 8.270 nan 0.000 0.463 93 A N 0.943 123.780 122.820 0.028 0.000 2.239 93 A HA -0.116 4.203 4.320 -0.001 0.000 0.209 93 A C 0.542 177.947 177.584 -0.298 0.000 1.171 93 A CA 0.339 52.159 52.037 -0.362 0.000 0.768 93 A CB 0.041 18.980 19.000 -0.102 0.000 0.790 93 A HN 0.241 nan 8.150 nan 0.000 0.478 94 Q N -3.125 116.592 119.800 -0.139 0.000 2.475 94 Q HA -0.210 4.130 4.340 -0.001 0.000 0.280 94 Q C 0.931 176.897 176.000 -0.057 0.000 1.234 94 Q CA 1.627 57.373 55.803 -0.095 0.000 0.873 94 Q CB -2.241 26.420 28.738 -0.129 0.000 1.256 94 Q HN 1.786 nan 8.270 nan 0.000 0.475 95 G N -1.494 107.301 108.800 -0.009 0.000 2.179 95 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.260 95 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.260 95 G C 0.643 175.606 174.900 0.106 0.000 0.977 95 G CA 0.398 45.537 45.100 0.065 0.000 0.641 95 G HN 0.213 nan 8.290 nan 0.000 0.533 96 K N 0.298 120.701 120.400 0.006 0.000 2.417 96 K HA 0.626 4.945 4.320 -0.001 0.000 0.196 96 K C 0.867 177.559 176.600 0.153 0.000 1.023 96 K CA 0.894 57.169 56.287 -0.020 0.000 1.122 96 K CB 0.615 33.017 32.500 -0.162 0.000 0.850 96 K HN 0.978 nan 8.250 nan 0.000 0.521 97 A N 0.577 123.558 122.820 0.268 0.000 2.498 97 A HA 0.780 5.100 4.320 -0.001 0.000 0.298 97 A C -0.720 176.946 177.584 0.137 0.000 1.075 97 A CA -0.649 51.540 52.037 0.254 0.000 0.714 97 A CB 1.889 20.957 19.000 0.114 0.000 1.299 97 A HN 0.163 nan 8.150 nan 0.000 0.407 98 R N -0.611 119.830 120.500 -0.100 0.000 2.947 98 R HA 0.777 5.116 4.340 -0.001 0.000 0.253 98 R C -0.145 175.957 176.300 -0.330 0.000 1.208 98 R CA 0.070 55.951 56.100 -0.364 0.000 1.012 98 R CB 2.263 32.101 30.300 -0.770 0.000 1.267 98 R HN 1.250 nan 8.270 nan 0.000 0.473 99 G N 0.466 109.055 108.800 -0.352 0.000 2.695 99 G HA2 0.608 4.568 3.960 -0.001 0.000 0.290 99 G HA3 0.608 4.568 3.960 -0.001 0.000 0.290 99 G C -1.742 172.951 174.900 -0.345 0.000 1.410 99 G CA -0.370 44.538 45.100 -0.320 0.000 0.844 99 G HN 0.251 nan 8.290 nan 0.000 0.478 100 I N 0.274 120.659 120.570 -0.308 0.000 2.730 100 I HA 0.722 4.892 4.170 -0.001 0.000 0.298 100 I C 0.230 176.189 176.117 -0.263 0.000 1.089 100 I CA -0.980 60.127 61.300 -0.322 0.000 1.041 100 I CB 1.595 39.463 38.000 -0.220 0.000 1.235 100 I HN 0.748 nan 8.210 nan 0.000 0.423 101 A N 5.079 127.739 122.820 -0.266 0.000 2.350 101 A HA 0.882 5.202 4.320 -0.001 0.000 0.318 101 A C -1.163 176.340 177.584 -0.135 0.000 1.132 101 A CA -0.543 51.396 52.037 -0.164 0.000 0.811 101 A CB 1.810 20.743 19.000 -0.110 0.000 1.313 101 A HN 0.371 nan 8.150 nan 0.000 0.454 102 V N 1.417 121.287 119.914 -0.074 0.000 2.483 102 V HA 0.556 4.675 4.120 -0.001 0.000 0.297 102 V C -0.281 175.814 176.094 0.003 0.000 1.027 102 V CA -0.447 61.819 62.300 -0.056 0.000 0.855 102 V CB 1.238 33.042 31.823 -0.031 0.000 0.995 102 V HN 1.076 nan 8.190 nan 0.000 0.424 103 V N 0.679 120.610 119.914 0.028 0.000 2.815 103 V HA 0.646 4.766 4.120 -0.001 0.000 0.314 103 V C -0.147 176.020 176.094 0.123 0.000 1.064 103 V CA -0.825 61.523 62.300 0.080 0.000 0.952 103 V CB 2.017 33.901 31.823 0.102 0.000 1.020 103 V HN 0.750 nan 8.190 nan 0.000 0.439 104 D N 3.918 124.387 120.400 0.117 0.000 2.450 104 D HA 0.202 4.842 4.640 -0.001 0.000 0.247 104 D C -1.670 174.728 176.300 0.164 0.000 1.162 104 D CA -1.213 52.867 54.000 0.133 0.000 0.879 104 D CB 2.102 42.960 40.800 0.097 0.000 1.163 104 D HN 0.468 nan 8.370 nan 0.000 0.472 105 P HA -0.035 nan 4.420 nan 0.000 0.225 105 P C 0.637 178.026 177.300 0.148 0.000 1.148 105 P CA 0.595 63.837 63.100 0.236 0.000 0.779 105 P CB 0.156 32.032 31.700 0.294 0.000 0.780 106 A N -0.355 122.532 122.820 0.111 0.000 2.235 106 A HA 0.051 4.370 4.320 -0.001 0.000 0.208 106 A C 0.974 178.596 177.584 0.064 0.000 1.172 106 A CA -0.140 51.942 52.037 0.076 0.000 0.786 106 A CB -1.504 17.532 19.000 0.060 0.000 0.804 106 A HN 0.232 nan 8.150 nan 0.000 0.479 107 I N -0.026 120.588 120.570 0.073 0.000 3.003 107 I HA 0.247 4.417 4.170 -0.001 0.000 0.294 107 I C 0.302 176.440 176.117 0.034 0.000 1.237 107 I CA -0.369 60.963 61.300 0.053 0.000 1.417 107 I CB 0.012 38.047 38.000 0.059 0.000 1.340 107 I HN 0.376 nan 8.210 nan 0.000 0.594 108 D N 2.014 122.424 120.400 0.016 0.000 2.569 108 D HA 0.310 4.949 4.640 -0.001 0.000 0.266 108 D C 0.542 176.825 176.300 -0.028 0.000 1.164 108 D CA -0.613 53.386 54.000 -0.002 0.000 1.071 108 D CB 0.564 41.364 40.800 -0.000 0.000 1.183 108 D HN 0.624 nan 8.370 nan 0.000 0.613 109 E N -0.151 120.023 120.200 -0.043 0.000 2.110 109 E HA -0.069 4.281 4.350 -0.001 0.000 0.193 109 E C 1.908 178.462 176.600 -0.076 0.000 0.988 109 E CA 1.622 57.976 56.400 -0.078 0.000 0.804 109 E CB -0.518 29.135 29.700 -0.079 0.000 0.745 109 E HN 0.496 nan 8.360 nan 0.000 0.458 110 A N 1.619 124.412 122.820 -0.044 0.000 1.929 110 A HA -0.174 4.146 4.320 -0.001 0.000 0.216 110 A C 1.987 179.561 177.584 -0.017 0.000 1.176 110 A CA 1.233 53.251 52.037 -0.030 0.000 0.628 110 A CB -0.282 18.709 19.000 -0.016 0.000 0.816 110 A HN 0.178 nan 8.150 nan 0.000 0.444 111 E N 0.583 120.779 120.200 -0.008 0.000 2.051 111 E HA -0.174 4.175 4.350 -0.001 0.000 0.192 111 E C 2.000 178.612 176.600 0.020 0.000 0.991 111 E CA 1.154 57.563 56.400 0.014 0.000 0.799 111 E CB -0.655 29.059 29.700 0.024 0.000 0.748 111 E HN 0.633 nan 8.360 nan 0.000 0.449 112 L N 1.015 122.221 121.223 -0.028 0.000 2.083 112 L HA -0.129 4.210 4.340 -0.001 0.000 0.209 112 L C 2.674 179.497 176.870 -0.078 0.000 1.083 112 L CA 1.167 55.958 54.840 -0.082 0.000 0.752 112 L CB -0.553 41.334 42.059 -0.288 0.000 0.899 112 L HN 0.102 nan 8.230 nan 0.000 0.433 113 A N -0.177 122.592 122.820 -0.085 0.000 1.969 113 A HA -0.101 4.218 4.320 -0.001 0.000 0.218 113 A C 2.502 180.133 177.584 0.078 0.000 1.169 113 A CA 1.580 53.592 52.037 -0.041 0.000 0.635 113 A CB -0.542 18.417 19.000 -0.069 0.000 0.810 113 A HN 0.397 nan 8.150 nan 0.000 0.445 114 A N 0.226 123.085 122.820 0.064 0.000 1.840 114 A HA 0.012 4.332 4.320 -0.001 0.000 0.214 114 A C 2.061 179.712 177.584 0.111 0.000 1.198 114 A CA 1.281 53.362 52.037 0.074 0.000 0.608 114 A CB -0.779 18.249 19.000 0.048 0.000 0.839 114 A HN 0.452 nan 8.150 nan 0.000 0.443 115 L N -0.743 120.564 121.223 0.141 0.000 2.058 115 L HA -0.376 3.964 4.340 -0.001 0.000 0.226 115 L C 2.744 179.782 176.870 0.281 0.000 1.089 115 L CA 2.332 57.299 54.840 0.211 0.000 0.799 115 L CB -1.262 41.010 42.059 0.354 0.000 0.900 115 L HN 0.649 nan 8.230 nan 0.000 0.442 116 H N 0.205 119.466 119.070 0.319 0.000 2.293 116 H HA -0.173 4.383 4.556 -0.001 0.000 0.300 116 H C 2.204 177.623 175.328 0.153 0.000 1.082 116 H CA 1.971 58.229 56.048 0.350 0.000 1.308 116 H CB 0.293 30.195 29.762 0.233 0.000 1.375 116 H HN 0.268 nan 8.280 nan 0.000 0.495 117 E N 0.012 120.312 120.200 0.167 0.000 2.153 117 E HA -0.064 4.285 4.350 -0.001 0.000 0.194 117 E C 2.368 178.962 176.600 -0.009 0.000 0.988 117 E CA 0.765 57.204 56.400 0.065 0.000 0.811 117 E CB -0.873 28.882 29.700 0.092 0.000 0.746 117 E HN 0.645 nan 8.360 nan 0.000 0.466 118 G N -0.374 108.429 108.800 0.006 0.000 2.516 118 G HA2 -0.110 3.850 3.960 -0.001 0.000 0.221 118 G HA3 -0.110 3.850 3.960 -0.001 0.000 0.221 118 G C 1.159 176.004 174.900 -0.091 0.000 1.107 118 G CA 1.115 46.197 45.100 -0.030 0.000 0.747 118 G HN 0.507 nan 8.290 nan 0.000 0.567 119 G N -1.805 106.900 108.800 -0.158 0.000 2.179 119 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.220 119 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.220 119 G C 0.380 175.099 174.900 -0.302 0.000 0.990 119 G CA 0.169 45.127 45.100 -0.235 0.000 0.646 119 G HN 0.218 nan 8.290 nan 0.000 0.517 120 M N 0.072 119.510 119.600 -0.269 0.000 2.238 120 M HA 0.496 4.976 4.480 -0.001 0.000 0.347 120 M C 1.225 177.065 176.300 -0.765 0.000 1.173 120 M CA 0.076 55.106 55.300 -0.449 0.000 1.147 120 M CB 0.851 33.227 32.600 -0.373 0.000 1.547 120 M HN 0.089 nan 8.290 nan 0.000 0.455 121 R N 0.806 120.658 120.500 -1.080 0.000 2.569 121 R HA 0.500 4.840 4.340 -0.001 0.000 0.422 121 R C 0.281 175.627 176.300 -1.590 0.000 0.980 121 R CA 0.016 55.348 56.100 -1.281 0.000 1.164 121 R CB 0.735 30.738 30.300 -0.495 0.000 1.520 121 R HN 0.976 nan 8.270 nan 0.000 0.567 122 G N 0.502 108.287 108.800 -1.692 0.000 2.325 122 G HA2 0.358 4.317 3.960 -0.001 0.000 0.295 122 G HA3 0.358 4.317 3.960 -0.001 0.000 0.295 122 G C -1.484 173.005 174.900 -0.684 0.000 1.274 122 G CA -0.567 43.892 45.100 -1.069 0.000 0.857 122 G HN 0.073 nan 8.290 nan 0.000 0.499 123 I N -2.934 117.381 120.570 -0.425 0.000 3.191 123 I HA 0.984 5.154 4.170 -0.001 0.000 0.313 123 I C -0.916 174.913 176.117 -0.480 0.000 1.193 123 I CA -1.543 59.539 61.300 -0.364 0.000 0.968 123 I CB 2.552 40.399 38.000 -0.255 0.000 1.262 123 I HN 0.741 nan 8.210 nan 0.000 0.456 124 R N 2.056 122.264 120.500 -0.487 0.000 2.628 124 R HA 0.661 5.001 4.340 -0.001 0.000 0.288 124 R C -2.358 173.647 176.300 -0.493 0.000 0.980 124 R CA -0.300 55.567 56.100 -0.387 0.000 0.891 124 R CB 1.437 31.637 30.300 -0.166 0.000 1.188 124 R HN 0.562 nan 8.270 nan 0.000 0.450 125 F N 2.805 122.641 119.950 -0.192 0.000 2.449 125 F HA 0.411 4.937 4.527 -0.001 0.000 0.342 125 F C -0.008 175.524 175.800 -0.447 0.000 1.127 125 F CA -1.094 56.612 58.000 -0.490 0.000 0.975 125 F CB 1.802 40.480 39.000 -0.537 0.000 1.146 125 F HN 0.478 nan 8.300 nan 0.000 0.444 126 N N 3.555 122.097 118.700 -0.264 0.000 2.546 126 N HA 0.281 5.020 4.740 -0.001 0.000 0.238 126 N C -1.217 174.221 175.510 -0.119 0.000 0.984 126 N CA -0.441 52.575 53.050 -0.056 0.000 0.935 126 N CB 0.097 38.596 38.487 0.020 0.000 1.122 126 N HN 0.348 nan 8.380 nan 0.000 0.510 127 F N 4.112 124.237 119.950 0.292 0.000 2.573 127 F HA 0.276 4.803 4.527 -0.001 0.000 0.349 127 F C 0.744 176.688 175.800 0.239 0.000 1.213 127 F CA -0.622 57.508 58.000 0.218 0.000 1.300 127 F CB 0.109 39.205 39.000 0.160 0.000 1.661 127 F HN 0.160 nan 8.300 nan 0.000 0.616 128 L N 1.618 123.058 121.223 0.362 0.000 2.467 128 L HA 0.061 4.400 4.340 -0.001 0.000 0.270 128 L C 1.850 178.861 176.870 0.235 0.000 1.205 128 L CA -0.289 54.733 54.840 0.304 0.000 0.828 128 L CB 0.776 42.957 42.059 0.203 0.000 1.101 128 L HN 0.371 nan 8.230 nan 0.000 0.479 129 K N 1.555 122.069 120.400 0.191 0.000 2.089 129 K HA -0.204 4.115 4.320 -0.001 0.000 0.210 129 K C 1.914 178.578 176.600 0.106 0.000 1.048 129 K CA 1.846 58.212 56.287 0.132 0.000 0.926 129 K CB -0.040 32.525 32.500 0.108 0.000 0.714 129 K HN 0.574 nan 8.250 nan 0.000 0.448 130 R N -0.167 120.395 120.500 0.103 0.000 2.323 130 R HA 0.038 4.377 4.340 -0.001 0.000 0.198 130 R C 1.428 177.782 176.300 0.090 0.000 0.988 130 R CA 0.812 56.960 56.100 0.080 0.000 1.041 130 R CB -0.046 30.294 30.300 0.067 0.000 0.926 130 R HN 0.176 nan 8.270 nan 0.000 0.476 131 L N 0.543 121.842 121.223 0.126 0.000 2.500 131 L HA 0.087 4.427 4.340 -0.001 0.000 0.219 131 L C 2.425 179.395 176.870 0.166 0.000 1.057 131 L CA 0.126 55.051 54.840 0.140 0.000 0.854 131 L CB 0.066 42.218 42.059 0.155 0.000 1.078 131 L HN 0.094 nan 8.230 nan 0.000 0.480 132 V N -1.817 118.208 119.914 0.184 0.000 2.287 132 V HA -0.267 3.853 4.120 -0.001 0.000 0.248 132 V C 1.937 178.074 176.094 0.071 0.000 1.053 132 V CA 2.208 64.614 62.300 0.177 0.000 1.027 132 V CB -0.554 31.328 31.823 0.099 0.000 0.646 132 V HN 0.325 nan 8.190 nan 0.000 0.447 133 D N 0.335 120.761 120.400 0.043 0.000 2.117 133 D HA -0.158 4.481 4.640 -0.001 0.000 0.197 133 D C 1.899 178.205 176.300 0.009 0.000 0.987 133 D CA 1.953 55.959 54.000 0.010 0.000 0.829 133 D CB -0.548 40.257 40.800 0.009 0.000 0.961 133 D HN 0.562 nan 8.370 nan 0.000 0.460 134 D N -0.172 120.247 120.400 0.031 0.000 2.378 134 D HA 0.063 4.702 4.640 -0.001 0.000 0.222 134 D C 0.153 176.453 176.300 -0.001 0.000 0.980 134 D CA 0.670 54.681 54.000 0.018 0.000 0.907 134 D CB -0.247 40.572 40.800 0.031 0.000 0.899 134 D HN 0.146 nan 8.370 nan 0.000 0.527 135 A N 0.835 123.661 122.820 0.010 0.000 2.261 135 A HA -0.159 4.161 4.320 -0.001 0.000 0.282 135 A C -1.641 175.813 177.584 -0.217 0.000 1.403 135 A CA 0.438 52.425 52.037 -0.084 0.000 0.753 135 A CB -1.304 17.646 19.000 -0.082 0.000 1.125 135 A HN 0.241 nan 8.150 nan 0.000 0.358 136 P HA 0.229 nan 4.420 nan 0.000 0.212 136 P C 0.802 177.602 177.300 -0.833 0.000 1.816 136 P CA -0.276 62.508 63.100 -0.527 0.000 0.944 136 P CB 0.329 31.746 31.700 -0.471 0.000 1.896 137 K N 1.174 121.254 120.400 -0.533 0.000 2.063 137 K HA -0.179 4.140 4.320 -0.001 0.000 0.208 137 K C 1.647 178.202 176.600 -0.076 0.000 1.048 137 K CA 1.845 57.904 56.287 -0.381 0.000 0.928 137 K CB -0.127 32.214 32.500 -0.265 0.000 0.713 137 K HN 0.361 nan 8.250 nan 0.000 0.442 138 D N 1.333 121.687 120.400 -0.077 0.000 2.160 138 D HA -0.252 4.387 4.640 -0.001 0.000 0.189 138 D C 1.575 177.885 176.300 0.016 0.000 1.003 138 D CA 1.661 55.659 54.000 -0.003 0.000 0.846 138 D CB -0.469 40.312 40.800 -0.031 0.000 0.949 138 D HN -0.023 nan 8.370 nan 0.000 0.446 139 K N -0.301 120.056 120.400 -0.071 0.000 2.097 139 K HA 0.024 4.343 4.320 -0.001 0.000 0.206 139 K C 2.200 178.915 176.600 0.192 0.000 1.049 139 K CA 0.899 57.197 56.287 0.020 0.000 0.933 139 K CB -0.605 31.875 32.500 -0.032 0.000 0.717 139 K HN 0.329 nan 8.250 nan 0.000 0.442 140 F N -0.183 119.806 119.950 0.065 0.000 2.134 140 F HA -0.231 4.295 4.527 -0.001 0.000 0.299 140 F C 2.051 177.936 175.800 0.142 0.000 1.097 140 F CA 0.099 58.102 58.000 0.006 0.000 1.264 140 F CB -0.081 38.663 39.000 -0.425 0.000 1.001 140 F HN 0.012 nan 8.300 nan 0.000 0.479 141 L N 0.761 122.189 121.223 0.341 0.000 2.027 141 L HA -0.203 4.136 4.340 -0.001 0.000 0.206 141 L C 2.456 179.416 176.870 0.150 0.000 1.074 141 L CA 2.030 56.979 54.840 0.181 0.000 0.745 141 L CB -0.992 41.138 42.059 0.118 0.000 0.898 141 L HN 0.176 nan 8.230 nan 0.000 0.433 142 E N -0.106 120.176 120.200 0.137 0.000 2.048 142 E HA -0.259 4.090 4.350 -0.001 0.000 0.202 142 E C 2.134 178.814 176.600 0.133 0.000 1.021 142 E CA 2.587 59.052 56.400 0.108 0.000 0.825 142 E CB -0.835 28.915 29.700 0.084 0.000 0.756 142 E HN 0.160 nan 8.360 nan 0.000 0.454 143 V N 0.420 120.453 119.914 0.198 0.000 2.392 143 V HA -0.227 3.892 4.120 -0.001 0.000 0.249 143 V C 2.305 178.517 176.094 0.197 0.000 1.059 143 V CA 2.358 64.776 62.300 0.197 0.000 1.051 143 V CB -0.890 31.085 31.823 0.253 0.000 0.658 143 V HN 0.538 nan 8.190 nan 0.000 0.455 144 A N -0.109 122.880 122.820 0.282 0.000 2.024 144 A HA -0.077 4.243 4.320 -0.001 0.000 0.220 144 A C 2.252 179.904 177.584 0.113 0.000 1.164 144 A CA 1.772 53.948 52.037 0.233 0.000 0.643 144 A CB -1.157 18.034 19.000 0.320 0.000 0.806 144 A HN 0.703 nan 8.150 nan 0.000 0.451 145 G N -0.233 108.616 108.800 0.081 0.000 2.650 145 G HA2 -0.008 3.952 3.960 -0.001 0.000 0.214 145 G HA3 -0.008 3.952 3.960 -0.001 0.000 0.214 145 G C 1.124 176.025 174.900 0.001 0.000 1.136 145 G CA 0.562 45.682 45.100 0.033 0.000 0.789 145 G HN 0.724 nan 8.290 nan 0.000 0.536 146 R N -0.294 120.203 120.500 -0.005 0.000 2.776 146 R HA 0.497 4.837 4.340 -0.001 0.000 0.391 146 R C -0.543 175.683 176.300 -0.122 0.000 1.116 146 R CA -0.434 55.634 56.100 -0.053 0.000 1.056 146 R CB -0.225 30.054 30.300 -0.034 0.000 1.369 146 R HN 0.127 nan 8.270 nan 0.000 0.590 147 L N 0.905 122.037 121.223 -0.151 0.000 2.387 147 L HA 0.558 4.897 4.340 -0.001 0.000 0.266 147 L C -1.979 174.602 176.870 -0.481 0.000 1.059 147 L CA -2.689 51.959 54.840 -0.319 0.000 0.801 147 L CB 0.964 42.939 42.059 -0.139 0.000 1.223 147 L HN -0.052 nan 8.230 nan 0.000 0.456 148 P HA -0.033 nan 4.420 nan 0.000 0.264 148 P C -0.609 176.387 177.300 -0.507 0.000 1.179 148 P CA -0.117 62.479 63.100 -0.840 0.000 0.763 148 P CB 0.387 31.273 31.700 -1.356 0.000 0.806 149 A N 3.536 126.164 122.820 -0.319 0.000 2.615 149 A HA 0.277 4.597 4.320 -0.001 0.000 0.240 149 A C 1.645 179.209 177.584 -0.033 0.000 1.003 149 A CA 0.862 52.808 52.037 -0.151 0.000 0.778 149 A CB -1.377 17.546 19.000 -0.127 0.000 0.907 149 A HN 1.001 nan 8.150 nan 0.000 0.507 150 G N 0.782 109.604 108.800 0.036 0.000 2.155 150 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.257 150 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.257 150 G C 0.073 175.128 174.900 0.259 0.000 0.983 150 G CA 0.561 45.727 45.100 0.111 0.000 0.676 150 G HN 0.827 nan 8.290 nan 0.000 0.528 151 W N 1.454 122.718 121.300 -0.060 0.000 2.086 151 W HA 0.653 5.313 4.660 -0.000 0.000 0.355 151 W C 1.252 177.720 176.519 -0.084 0.000 1.313 151 W CA 0.207 57.491 57.345 -0.102 0.000 1.358 151 W CB 0.300 29.688 29.460 -0.120 0.000 1.166 151 W HN 0.458 nan 8.180 nan 0.000 0.630 152 H N -2.056 117.012 119.070 -0.003 0.000 2.949 152 H HA 0.722 5.278 4.556 -0.001 0.000 0.356 152 H C -1.442 173.847 175.328 -0.064 0.000 1.212 152 H CA -1.127 54.871 56.048 -0.082 0.000 1.136 152 H CB 0.669 30.291 29.762 -0.232 0.000 1.869 152 H HN 0.121 nan 8.280 nan 0.000 0.556 153 V N 1.496 121.439 119.914 0.047 0.000 2.532 153 V HA 0.254 4.374 4.120 -0.001 0.000 0.295 153 V C 0.118 176.257 176.094 0.075 0.000 1.041 153 V CA -0.844 61.420 62.300 -0.059 0.000 0.926 153 V CB 1.679 33.518 31.823 0.027 0.000 0.992 153 V HN 0.528 nan 8.190 nan 0.000 0.457 154 V N 5.947 125.849 119.914 -0.019 0.000 2.472 154 V HA 0.542 4.661 4.120 -0.001 0.000 0.290 154 V C -0.162 176.003 176.094 0.119 0.000 1.037 154 V CA -0.326 62.036 62.300 0.105 0.000 0.908 154 V CB 1.575 33.445 31.823 0.078 0.000 0.985 154 V HN 0.627 nan 8.190 nan 0.000 0.454 155 I N 4.494 125.212 120.570 0.248 0.000 2.582 155 I HA 0.454 4.623 4.170 -0.001 0.000 0.292 155 I C -1.473 174.836 176.117 0.320 0.000 1.066 155 I CA -0.810 60.717 61.300 0.378 0.000 1.053 155 I CB 2.281 40.650 38.000 0.614 0.000 1.241 155 I HN 0.634 nan 8.210 nan 0.000 0.421 156 Y N 7.458 127.881 120.300 0.205 0.000 2.409 156 Y HA 0.739 5.288 4.550 -0.001 0.000 0.343 156 Y C -1.350 174.721 175.900 0.284 0.000 0.973 156 Y CA -0.981 57.146 58.100 0.046 0.000 1.064 156 Y CB 1.536 39.986 38.460 -0.016 0.000 1.207 156 Y HN 0.452 nan 8.280 nan 0.000 0.452 157 F N 1.885 121.369 119.950 -0.778 0.000 2.779 157 F HA 0.652 5.179 4.527 -0.001 0.000 0.316 157 F C -1.572 173.767 175.800 -0.769 0.000 1.164 157 F CA -1.279 56.413 58.000 -0.514 0.000 0.924 157 F CB 1.047 40.002 39.000 -0.074 0.000 1.348 157 F HN 0.384 nan 8.300 nan 0.000 0.467 158 E N 0.473 120.639 120.200 -0.057 0.000 2.227 158 E HA 0.531 4.881 4.350 -0.001 0.000 0.268 158 E C 0.523 177.248 176.600 0.208 0.000 0.990 158 E CA -0.395 56.003 56.400 -0.003 0.000 0.856 158 E CB 1.896 31.647 29.700 0.084 0.000 1.159 158 E HN 0.857 nan 8.360 nan 0.000 0.401 159 A N 1.737 124.625 122.820 0.114 0.000 1.940 159 A HA -0.230 4.090 4.320 -0.001 0.000 0.219 159 A C 1.507 179.156 177.584 0.108 0.000 1.176 159 A CA 1.820 53.939 52.037 0.136 0.000 0.631 159 A CB -0.395 18.642 19.000 0.062 0.000 0.814 159 A HN 0.516 nan 8.150 nan 0.000 0.446 160 D N -0.437 120.011 120.400 0.080 0.000 2.218 160 D HA -0.102 4.537 4.640 -0.001 0.000 0.204 160 D C 1.441 177.758 176.300 0.029 0.000 0.976 160 D CA 1.573 55.603 54.000 0.049 0.000 0.853 160 D CB -0.143 40.687 40.800 0.049 0.000 0.939 160 D HN 0.724 nan 8.370 nan 0.000 0.481 161 I N -2.555 118.038 120.570 0.037 0.000 4.081 161 I HA 0.223 4.392 4.170 -0.001 0.000 0.333 161 I C 1.548 177.575 176.117 -0.151 0.000 1.413 161 I CA -0.247 61.029 61.300 -0.040 0.000 1.110 161 I CB 0.003 37.984 38.000 -0.030 0.000 1.082 161 I HN -0.182 nan 8.210 nan 0.000 0.402 162 L N 0.676 121.818 121.223 -0.136 0.000 2.042 162 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 162 L C 2.488 179.203 176.870 -0.257 0.000 1.076 162 L CA 1.858 56.489 54.840 -0.348 0.000 0.749 162 L CB 0.038 42.035 42.059 -0.103 0.000 0.893 162 L HN 0.362 nan 8.230 nan 0.000 0.432 163 E N 0.271 120.390 120.200 -0.135 0.000 2.046 163 E HA -0.278 4.071 4.350 -0.001 0.000 0.190 163 E C 1.961 178.492 176.600 -0.115 0.000 0.982 163 E CA 1.468 57.809 56.400 -0.099 0.000 0.800 163 E CB -0.143 29.525 29.700 -0.053 0.000 0.756 163 E HN 0.644 nan 8.360 nan 0.000 0.449 164 E N -0.021 120.106 120.200 -0.121 0.000 2.273 164 E HA -0.198 4.152 4.350 -0.001 0.000 0.198 164 E C 1.420 177.914 176.600 -0.176 0.000 1.002 164 E CA 1.041 57.364 56.400 -0.129 0.000 0.828 164 E CB -0.147 29.482 29.700 -0.118 0.000 0.747 164 E HN 0.319 nan 8.360 nan 0.000 0.491 165 L N -0.114 120.963 121.223 -0.244 0.000 2.640 165 L HA 0.198 4.537 4.340 -0.001 0.000 0.230 165 L C 2.192 178.976 176.870 -0.143 0.000 1.123 165 L CA -0.381 54.297 54.840 -0.268 0.000 0.900 165 L CB 0.007 41.776 42.059 -0.484 0.000 1.146 165 L HN 0.048 nan 8.230 nan 0.000 0.484 166 R N 0.944 121.362 120.500 -0.135 0.000 2.083 166 R HA -0.137 4.202 4.340 -0.001 0.000 0.237 166 R C -0.393 175.889 176.300 -0.030 0.000 1.137 166 R CA 1.520 57.571 56.100 -0.083 0.000 0.951 166 R CB -1.792 28.463 30.300 -0.075 0.000 0.851 166 R HN 0.309 nan 8.270 nan 0.000 0.434 167 P HA -0.145 nan 4.420 nan 0.000 0.216 167 P C 1.355 178.678 177.300 0.039 0.000 1.150 167 P CA 1.055 64.157 63.100 0.004 0.000 0.837 167 P CB -0.245 31.457 31.700 0.005 0.000 0.786 168 F N -0.099 119.800 119.950 -0.086 0.000 2.128 168 F HA -0.106 4.421 4.527 -0.001 0.000 0.295 168 F C 2.178 177.973 175.800 -0.009 0.000 1.100 168 F CA 1.488 59.455 58.000 -0.056 0.000 1.260 168 F CB -0.724 38.211 39.000 -0.108 0.000 1.009 168 F HN -0.290 nan 8.300 nan 0.000 0.476 169 M N 0.541 120.151 119.600 0.017 0.000 2.108 169 M HA -0.239 4.240 4.480 -0.001 0.000 0.261 169 M C 2.192 178.440 176.300 -0.087 0.000 1.066 169 M CA 2.154 57.423 55.300 -0.052 0.000 1.107 169 M CB -1.059 31.580 32.600 0.065 0.000 1.356 169 M HN 0.382 nan 8.290 nan 0.000 0.406 170 D N 0.863 121.226 120.400 -0.060 0.000 2.182 170 D HA -0.159 4.481 4.640 -0.001 0.000 0.201 170 D C 1.673 177.932 176.300 -0.069 0.000 0.986 170 D CA 1.701 55.672 54.000 -0.050 0.000 0.847 170 D CB 0.101 40.882 40.800 -0.032 0.000 0.942 170 D HN 0.343 nan 8.370 nan 0.000 0.467 171 A N 0.541 123.293 122.820 -0.113 0.000 2.119 171 A HA 0.091 4.411 4.320 -0.001 0.000 0.217 171 A C 1.579 179.081 177.584 -0.137 0.000 1.153 171 A CA -0.109 51.858 52.037 -0.116 0.000 0.692 171 A CB -0.422 18.500 19.000 -0.129 0.000 0.799 171 A HN 0.313 nan 8.150 nan 0.000 0.458 172 I N 1.353 121.811 120.570 -0.186 0.000 2.587 172 I HA 0.038 4.207 4.170 -0.001 0.000 0.284 172 I C -1.342 174.752 176.117 -0.039 0.000 1.134 172 I CA -1.199 60.025 61.300 -0.127 0.000 1.410 172 I CB 1.151 39.087 38.000 -0.107 0.000 1.392 172 I HN 0.134 nan 8.210 nan 0.000 0.545 173 P HA 0.016 nan 4.420 nan 0.000 0.249 173 P C 0.020 177.328 177.300 0.013 0.000 1.229 173 P CA 0.431 63.531 63.100 -0.000 0.000 0.788 173 P CB -0.018 31.683 31.700 0.002 0.000 1.072 174 V N -4.925 115.007 119.914 0.030 0.000 3.177 174 V HA 0.673 4.793 4.120 -0.001 0.000 0.319 174 V C -2.810 173.302 176.094 0.030 0.000 1.125 174 V CA -3.371 58.950 62.300 0.035 0.000 1.029 174 V CB 0.323 32.183 31.823 0.063 0.000 1.119 174 V HN -0.323 nan 8.190 nan 0.000 0.452 175 P HA 0.274 nan 4.420 nan 0.000 0.266 175 P C -0.752 176.557 177.300 0.015 0.000 1.193 175 P CA 0.550 63.624 63.100 -0.044 0.000 0.770 175 P CB 0.171 31.759 31.700 -0.187 0.000 0.836 176 I N 1.745 122.336 120.570 0.034 0.000 2.530 176 I HA 0.371 4.540 4.170 -0.001 0.000 0.297 176 I C -0.505 175.694 176.117 0.136 0.000 1.011 176 I CA -1.027 60.347 61.300 0.123 0.000 1.107 176 I CB 2.179 40.282 38.000 0.171 0.000 1.285 176 I HN -0.051 nan 8.210 nan 0.000 0.436 177 V N 6.272 126.298 119.914 0.186 0.000 2.487 177 V HA 0.430 4.550 4.120 -0.001 0.000 0.298 177 V C -0.162 176.094 176.094 0.269 0.000 1.028 177 V CA -0.598 61.838 62.300 0.226 0.000 0.860 177 V CB 2.082 34.005 31.823 0.165 0.000 0.991 177 V HN 0.402 nan 8.190 nan 0.000 0.427 178 I N 3.334 124.096 120.570 0.321 0.000 2.312 178 I HA 0.357 4.527 4.170 -0.001 0.000 0.290 178 I C -0.128 176.066 176.117 0.128 0.000 1.008 178 I CA -0.409 61.057 61.300 0.277 0.000 1.226 178 I CB 1.466 39.728 38.000 0.437 0.000 1.371 178 I HN 0.539 nan 8.210 nan 0.000 0.468 179 D N 6.468 126.855 120.400 -0.021 0.000 2.390 179 D HA 0.115 4.754 4.640 -0.001 0.000 0.249 179 D C 0.645 176.771 176.300 -0.291 0.000 1.144 179 D CA 0.590 54.406 54.000 -0.307 0.000 0.880 179 D CB 0.294 40.828 40.800 -0.442 0.000 1.182 179 D HN 0.416 nan 8.370 nan 0.000 0.451 180 H N 2.777 121.834 119.070 -0.021 0.000 2.862 180 H HA -0.236 4.320 4.556 -0.001 0.000 0.290 180 H C 1.003 176.251 175.328 -0.134 0.000 1.211 180 H CA 0.735 56.774 56.048 -0.014 0.000 1.140 180 H CB -2.200 27.593 29.762 0.051 0.000 1.341 180 H HN 0.666 nan 8.280 nan 0.000 0.392 181 M N -2.018 117.504 119.600 -0.129 0.000 2.763 181 M HA -0.288 4.191 4.480 -0.001 0.000 0.178 181 M C 1.324 177.068 176.300 -0.927 0.000 0.620 181 M CA 1.745 56.639 55.300 -0.676 0.000 0.594 181 M CB -1.526 30.608 32.600 -0.777 0.000 2.167 181 M HN 0.952 nan 8.290 nan 0.000 0.512 182 G N 0.793 109.180 108.800 -0.689 0.000 2.160 182 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.244 182 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.244 182 G C 0.188 174.770 174.900 -0.530 0.000 1.022 182 G CA 0.480 44.934 45.100 -1.076 0.000 0.741 182 G HN 0.783 nan 8.290 nan 0.000 0.508 183 R N -1.180 119.157 120.500 -0.271 0.000 3.092 183 R HA -0.162 4.178 4.340 -0.001 0.000 0.245 183 R C -1.931 174.312 176.300 -0.095 0.000 0.881 183 R CA 0.931 56.986 56.100 -0.074 0.000 0.614 183 R CB -1.185 29.165 30.300 0.083 0.000 1.128 183 R HN 0.501 nan 8.270 nan 0.000 0.483 184 P HA 0.018 nan 4.420 nan 0.000 0.271 184 P C -0.553 176.721 177.300 -0.044 0.000 1.218 184 P CA -0.042 62.993 63.100 -0.108 0.000 0.780 184 P CB 0.617 32.206 31.700 -0.185 0.000 0.901 185 D N 2.040 122.432 120.400 -0.012 0.000 2.344 185 D HA 0.027 4.666 4.640 -0.001 0.000 0.253 185 D C 1.319 177.624 176.300 0.008 0.000 1.255 185 D CA -0.293 53.715 54.000 0.013 0.000 0.894 185 D CB 0.395 41.207 40.800 0.021 0.000 1.067 185 D HN 0.078 nan 8.370 nan 0.000 0.492 186 V N 2.619 122.546 119.914 0.022 0.000 3.141 186 V HA -0.070 4.049 4.120 -0.001 0.000 0.265 186 V C 2.084 178.200 176.094 0.038 0.000 1.126 186 V CA 0.751 63.059 62.300 0.014 0.000 1.141 186 V CB -0.632 31.218 31.823 0.045 0.000 0.743 186 V HN 0.348 nan 8.190 nan 0.000 0.492 187 R N 0.572 121.102 120.500 0.049 0.000 2.127 187 R HA -0.132 4.208 4.340 -0.001 0.000 0.238 187 R C 2.397 178.718 176.300 0.035 0.000 1.134 187 R CA 1.960 58.090 56.100 0.050 0.000 0.975 187 R CB -0.408 29.921 30.300 0.048 0.000 0.865 187 R HN 0.648 nan 8.270 nan 0.000 0.447 188 Q N -0.271 119.544 119.800 0.025 0.000 2.297 188 Q HA 0.074 4.414 4.340 -0.001 0.000 0.204 188 Q C 0.637 176.647 176.000 0.017 0.000 0.962 188 Q CA 0.547 56.362 55.803 0.020 0.000 0.879 188 Q CB 0.380 29.128 28.738 0.016 0.000 0.947 188 Q HN 0.424 nan 8.270 nan 0.000 0.462 189 G N 0.521 109.330 108.800 0.014 0.000 2.663 189 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.686 189 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.686 189 G C -2.407 172.494 174.900 0.001 0.000 1.288 189 G CA -0.474 44.633 45.100 0.011 0.000 0.836 189 G HN -0.069 nan 8.290 nan 0.000 0.584 190 P HA 0.054 nan 4.420 nan 0.000 0.225 190 P C 0.408 177.715 177.300 0.011 0.000 1.148 190 P CA 1.488 64.587 63.100 -0.002 0.000 0.779 190 P CB 0.186 31.889 31.700 0.006 0.000 0.780 191 D N -0.578 119.831 120.400 0.015 0.000 2.501 191 D HA 0.176 4.816 4.640 -0.001 0.000 0.226 191 D C 1.255 177.567 176.300 0.020 0.000 1.198 191 D CA 0.004 54.016 54.000 0.020 0.000 0.830 191 D CB 0.456 41.267 40.800 0.019 0.000 1.014 191 D HN 0.077 nan 8.370 nan 0.000 0.496 192 G N 0.144 108.954 108.800 0.016 0.000 2.588 192 G HA2 0.349 4.308 3.960 -0.001 0.000 0.278 192 G HA3 0.349 4.308 3.960 -0.001 0.000 0.278 192 G C 1.177 176.091 174.900 0.023 0.000 1.307 192 G CA 0.128 45.238 45.100 0.018 0.000 1.016 192 G HN 0.078 nan 8.290 nan 0.000 0.503 193 A N -0.722 122.112 122.820 0.023 0.000 1.930 193 A HA -0.030 4.290 4.320 -0.001 0.000 0.217 193 A C 1.977 179.583 177.584 0.037 0.000 1.175 193 A CA 2.194 54.248 52.037 0.027 0.000 0.627 193 A CB -0.386 18.629 19.000 0.024 0.000 0.815 193 A HN 0.514 nan 8.150 nan 0.000 0.443 194 D N -0.461 119.958 120.400 0.032 0.000 2.103 194 D HA -0.100 4.539 4.640 -0.001 0.000 0.199 194 D C 2.023 178.359 176.300 0.060 0.000 0.978 194 D CA 1.086 55.110 54.000 0.040 0.000 0.829 194 D CB -0.342 40.465 40.800 0.010 0.000 0.981 194 D HN 0.240 nan 8.370 nan 0.000 0.464 195 M N 0.678 120.298 119.600 0.033 0.000 2.149 195 M HA -0.114 4.366 4.480 -0.001 0.000 0.261 195 M C 1.826 178.180 176.300 0.090 0.000 1.064 195 M CA 1.066 56.401 55.300 0.057 0.000 1.102 195 M CB -0.537 32.071 32.600 0.013 0.000 1.369 195 M HN -0.023 nan 8.290 nan 0.000 0.408 196 K N 0.310 120.749 120.400 0.064 0.000 1.985 196 K HA -0.045 4.274 4.320 -0.001 0.000 0.210 196 K C 2.098 178.737 176.600 0.065 0.000 1.047 196 K CA 1.645 57.966 56.287 0.058 0.000 0.932 196 K CB -0.790 31.734 32.500 0.040 0.000 0.716 196 K HN 0.321 nan 8.250 nan 0.000 0.439 197 A N 0.973 123.837 122.820 0.074 0.000 1.940 197 A HA -0.193 4.127 4.320 -0.001 0.000 0.219 197 A C 2.113 179.771 177.584 0.124 0.000 1.176 197 A CA 1.403 53.487 52.037 0.079 0.000 0.631 197 A CB -0.696 18.353 19.000 0.081 0.000 0.814 197 A HN 0.284 nan 8.150 nan 0.000 0.446 198 F N 0.525 120.466 119.950 -0.016 0.000 2.113 198 F HA -0.089 4.437 4.527 -0.001 0.000 0.297 198 F C 2.318 178.067 175.800 -0.085 0.000 1.103 198 F CA 1.638 59.613 58.000 -0.041 0.000 1.248 198 F CB -0.385 38.554 39.000 -0.101 0.000 0.999 198 F HN 0.124 nan 8.300 nan 0.000 0.475 199 R N -0.198 120.279 120.500 -0.038 0.000 2.159 199 R HA -0.120 4.219 4.340 -0.001 0.000 0.237 199 R C 2.275 178.515 176.300 -0.100 0.000 1.131 199 R CA 1.237 57.265 56.100 -0.120 0.000 0.982 199 R CB -0.257 30.082 30.300 0.065 0.000 0.868 199 R HN 0.284 nan 8.270 nan 0.000 0.453 200 R N -0.023 120.443 120.500 -0.057 0.000 2.115 200 R HA -0.097 4.242 4.340 -0.001 0.000 0.230 200 R C 2.113 178.362 176.300 -0.086 0.000 1.111 200 R CA 0.869 56.943 56.100 -0.043 0.000 0.976 200 R CB -0.302 29.988 30.300 -0.016 0.000 0.870 200 R HN 0.131 nan 8.270 nan 0.000 0.445 201 L N 1.172 122.306 121.223 -0.148 0.000 2.005 201 L HA -0.133 4.207 4.340 -0.001 0.000 0.207 201 L C 1.985 178.718 176.870 -0.228 0.000 1.072 201 L CA 1.633 56.369 54.840 -0.173 0.000 0.744 201 L CB -0.436 41.509 42.059 -0.191 0.000 0.895 201 L HN 0.102 nan 8.230 nan 0.000 0.433 202 L N -0.413 120.559 121.223 -0.418 0.000 2.043 202 L HA -0.269 4.070 4.340 -0.001 0.000 0.212 202 L C 2.147 178.946 176.870 -0.119 0.000 1.075 202 L CA 1.574 56.187 54.840 -0.379 0.000 0.752 202 L CB -0.977 40.627 42.059 -0.759 0.000 0.891 202 L HN 0.349 nan 8.230 nan 0.000 0.432 203 D N -0.724 119.646 120.400 -0.051 0.000 2.224 203 D HA -0.120 4.519 4.640 -0.001 0.000 0.205 203 D C 2.377 178.686 176.300 0.015 0.000 0.965 203 D CA 1.388 55.410 54.000 0.036 0.000 0.852 203 D CB -0.051 40.777 40.800 0.048 0.000 0.947 203 D HN 0.331 nan 8.370 nan 0.000 0.494 204 S N -0.248 115.443 115.700 -0.015 0.000 2.400 204 S HA -0.117 4.352 4.470 -0.001 0.000 0.232 204 S C 1.018 175.621 174.600 0.006 0.000 1.025 204 S CA 0.567 58.761 58.200 -0.009 0.000 0.993 204 S CB 0.244 63.430 63.200 -0.025 0.000 0.808 204 S HN 0.086 nan 8.310 nan 0.000 0.478 205 R N -0.471 120.037 120.500 0.014 0.000 2.771 205 R HA 0.411 4.750 4.340 -0.001 0.000 0.274 205 R C -0.072 176.269 176.300 0.069 0.000 0.987 205 R CA -0.436 55.687 56.100 0.039 0.000 0.908 205 R CB 1.266 31.590 30.300 0.040 0.000 1.213 205 R HN 0.182 nan 8.270 nan 0.000 0.468 206 E N 0.682 120.934 120.200 0.086 0.000 2.435 206 E HA -0.097 4.253 4.350 -0.001 0.000 0.195 206 E C 0.133 176.848 176.600 0.192 0.000 1.029 206 E CA 1.039 57.515 56.400 0.126 0.000 0.865 206 E CB 0.348 30.113 29.700 0.110 0.000 0.833 206 E HN 0.530 nan 8.360 nan 0.000 0.510 207 D N -0.224 120.278 120.400 0.170 0.000 2.538 207 D HA 0.055 4.694 4.640 -0.001 0.000 0.231 207 D C 0.023 176.447 176.300 0.206 0.000 1.229 207 D CA -0.268 53.849 54.000 0.195 0.000 0.828 207 D CB -0.210 40.638 40.800 0.081 0.000 1.035 207 D HN 0.179 nan 8.370 nan 0.000 0.495 208 I N 0.891 121.612 120.570 0.251 0.000 2.331 208 I HA 0.289 4.458 4.170 -0.001 0.000 0.292 208 I C -0.361 176.038 176.117 0.470 0.000 0.998 208 I CA -0.674 60.783 61.300 0.262 0.000 1.267 208 I CB 0.645 38.716 38.000 0.118 0.000 1.386 208 I HN -0.149 nan 8.210 nan 0.000 0.476 209 W N 6.658 128.005 121.300 0.077 0.000 2.703 209 W HA 0.650 5.310 4.660 -0.001 0.000 0.359 209 W C -0.361 176.305 176.519 0.246 0.000 1.168 209 W CA -0.833 56.565 57.345 0.089 0.000 1.177 209 W CB 0.984 30.429 29.460 -0.025 0.000 1.434 209 W HN 0.285 nan 8.180 nan 0.000 0.618 210 F N -0.921 119.217 119.950 0.313 0.000 2.662 210 F HA 0.703 5.229 4.527 -0.001 0.000 0.312 210 F C -1.033 174.903 175.800 0.226 0.000 1.113 210 F CA -1.820 56.346 58.000 0.277 0.000 0.951 210 F CB 1.220 40.439 39.000 0.364 0.000 1.344 210 F HN 0.057 nan 8.300 nan 0.000 0.462 211 K N 1.453 122.029 120.400 0.293 0.000 2.235 211 K HA 0.684 5.003 4.320 -0.001 0.000 0.266 211 K C -0.660 176.124 176.600 0.307 0.000 0.980 211 K CA -0.897 55.493 56.287 0.172 0.000 0.849 211 K CB 1.950 34.476 32.500 0.044 0.000 1.098 211 K HN 0.805 nan 8.250 nan 0.000 0.445 212 A N 3.026 126.049 122.820 0.339 0.000 3.126 212 A HA 0.159 4.478 4.320 -0.001 0.000 0.268 212 A C 0.133 178.014 177.584 0.496 0.000 1.605 212 A CA -0.361 51.956 52.037 0.467 0.000 1.305 212 A CB -0.746 18.547 19.000 0.488 0.000 1.160 212 A HN 0.707 nan 8.150 nan 0.000 0.609 213 T N -3.784 110.972 114.554 0.338 0.000 2.942 213 T HA 0.479 4.829 4.350 -0.001 0.000 0.289 213 T C 0.205 174.925 174.700 0.032 0.000 1.044 213 T CA -0.322 61.829 62.100 0.085 0.000 1.023 213 T CB 1.000 69.832 68.868 -0.060 0.000 1.123 213 T HN 0.968 nan 8.240 nan 0.000 0.512 214 C N 2.753 121.850 119.300 -0.339 0.000 4.520 214 C HA -0.048 4.411 4.460 -0.001 0.000 0.312 214 C C -0.857 173.717 174.990 -0.694 0.000 1.231 214 C CA -0.211 58.490 59.018 -0.528 0.000 2.159 214 C CB -2.150 25.184 27.740 -0.676 0.000 1.250 214 C HN 0.863 nan 8.230 nan 0.000 0.718 215 P HA -0.145 nan 4.420 nan 0.000 0.218 215 P C 1.465 178.040 177.300 -1.208 0.000 1.149 215 P CA 2.222 64.361 63.100 -1.602 0.000 0.817 215 P CB -0.032 30.377 31.700 -2.152 0.000 0.785 216 D N 0.457 120.168 120.400 -1.148 0.000 2.178 216 D HA -0.184 4.456 4.640 -0.001 0.000 0.201 216 D C 1.832 177.982 176.300 -0.249 0.000 0.980 216 D CA 0.987 54.681 54.000 -0.510 0.000 0.842 216 D CB -0.623 39.981 40.800 -0.328 0.000 0.948 216 D HN 0.226 nan 8.370 nan 0.000 0.472 217 R N -0.243 120.077 120.500 -0.301 0.000 2.161 217 R HA 0.235 4.574 4.340 -0.001 0.000 0.213 217 R C 2.402 178.651 176.300 -0.084 0.000 1.055 217 R CA 0.212 56.207 56.100 -0.176 0.000 0.996 217 R CB 0.232 30.383 30.300 -0.248 0.000 0.901 217 R HN 0.228 nan 8.270 nan 0.000 0.456 218 L N -0.377 120.798 121.223 -0.080 0.000 2.408 218 L HA 0.137 4.477 4.340 -0.001 0.000 0.215 218 L C 0.253 177.177 176.870 0.090 0.000 1.081 218 L CA 0.313 55.181 54.840 0.046 0.000 0.840 218 L CB 0.185 42.347 42.059 0.172 0.000 1.002 218 L HN 0.047 nan 8.230 nan 0.000 0.468 219 D N 0.929 121.377 120.400 0.080 0.000 2.462 219 D HA 0.190 4.829 4.640 -0.001 0.000 0.245 219 D C -1.815 174.613 176.300 0.212 0.000 1.122 219 D CA -1.967 52.144 54.000 0.184 0.000 0.864 219 D CB 2.036 43.015 40.800 0.298 0.000 1.098 219 D HN -0.119 nan 8.370 nan 0.000 0.541 220 P HA -0.040 nan 4.420 nan 0.000 0.225 220 P C 1.015 178.385 177.300 0.117 0.000 1.148 220 P CA 0.349 63.519 63.100 0.116 0.000 0.779 220 P CB 0.283 32.028 31.700 0.076 0.000 0.780 221 A N -0.112 122.788 122.820 0.134 0.000 2.067 221 A HA 0.316 4.635 4.320 -0.001 0.000 0.219 221 A C 1.327 178.928 177.584 0.027 0.000 1.158 221 A CA 1.142 53.224 52.037 0.076 0.000 0.661 221 A CB -1.350 17.695 19.000 0.075 0.000 0.801 221 A HN 0.409 nan 8.150 nan 0.000 0.452 222 G N -1.404 107.455 108.800 0.099 0.000 2.782 222 G HA2 -0.092 3.868 3.960 -0.001 0.000 0.228 222 G HA3 -0.092 3.868 3.960 -0.001 0.000 0.228 222 G C -2.948 171.464 174.900 -0.814 0.000 1.372 222 G CA -0.408 44.611 45.100 -0.136 0.000 0.862 222 G HN 0.361 nan 8.290 nan 0.000 0.547 223 P HA 0.246 nan 4.420 nan 0.000 0.269 223 P C -1.669 175.254 177.300 -0.629 0.000 1.209 223 P CA -0.795 61.415 63.100 -1.484 0.000 0.776 223 P CB 0.301 31.231 31.700 -1.283 0.000 0.876 224 P HA 0.049 nan 4.420 nan 0.000 0.256 224 P C -0.390 176.911 177.300 0.001 0.000 1.384 224 P CA -0.204 62.727 63.100 -0.282 0.000 0.879 224 P CB -0.121 31.528 31.700 -0.085 0.000 1.403 225 W N 0.667 121.987 121.300 0.034 0.000 6.199 225 W HA -0.140 4.519 4.660 -0.001 0.000 0.416 225 W C -0.123 176.470 176.519 0.124 0.000 1.636 225 W CA 0.251 57.633 57.345 0.062 0.000 1.040 225 W CB -2.881 26.580 29.460 0.002 0.000 2.854 225 W HN 0.160 nan 8.180 nan 0.000 1.467 226 D N 0.112 120.657 120.400 0.242 0.000 2.219 226 D HA -0.121 4.519 4.640 -0.001 0.000 0.205 226 D C 1.696 178.109 176.300 0.190 0.000 0.970 226 D CA 1.582 55.693 54.000 0.185 0.000 0.851 226 D CB 0.055 40.919 40.800 0.107 0.000 0.943 226 D HN 0.220 nan 8.370 nan 0.000 0.488 227 D N -0.510 120.011 120.400 0.201 0.000 2.149 227 D HA -0.102 4.538 4.640 -0.001 0.000 0.201 227 D C 1.788 178.194 176.300 0.176 0.000 0.972 227 D CA 0.238 54.331 54.000 0.155 0.000 0.835 227 D CB -0.322 40.561 40.800 0.138 0.000 0.966 227 D HN 0.214 nan 8.370 nan 0.000 0.476 228 F N 1.857 121.875 119.950 0.113 0.000 2.102 228 F HA -0.186 4.341 4.527 -0.001 0.000 0.298 228 F C 2.231 178.086 175.800 0.093 0.000 1.105 228 F CA 1.733 59.783 58.000 0.083 0.000 1.239 228 F CB -0.087 38.953 39.000 0.067 0.000 0.991 228 F HN -0.065 nan 8.300 nan 0.000 0.474 229 A N 1.556 124.615 122.820 0.398 0.000 1.908 229 A HA -0.248 4.072 4.320 -0.001 0.000 0.218 229 A C 2.320 179.962 177.584 0.096 0.000 1.181 229 A CA 2.070 54.263 52.037 0.260 0.000 0.627 229 A CB -0.924 18.221 19.000 0.241 0.000 0.818 229 A HN 0.622 nan 8.150 nan 0.000 0.445 230 R N -1.255 119.294 120.500 0.082 0.000 2.119 230 R HA 0.076 4.415 4.340 -0.001 0.000 0.222 230 R C 1.783 178.086 176.300 0.006 0.000 1.088 230 R CA 1.682 57.809 56.100 0.046 0.000 0.984 230 R CB -0.487 29.845 30.300 0.053 0.000 0.884 230 R HN 0.312 nan 8.270 nan 0.000 0.447 231 S N 0.486 116.167 115.700 -0.032 0.000 2.439 231 S HA 0.069 4.538 4.470 -0.001 0.000 0.224 231 S C 1.790 176.312 174.600 -0.130 0.000 1.029 231 S CA 0.600 58.757 58.200 -0.072 0.000 0.946 231 S CB 0.457 63.604 63.200 -0.088 0.000 0.797 231 S HN 0.129 nan 8.310 nan 0.000 0.504 232 V N 1.565 121.346 119.914 -0.221 0.000 2.825 232 V HA 0.111 4.231 4.120 -0.001 0.000 0.246 232 V C 2.495 178.560 176.094 -0.049 0.000 1.068 232 V CA 1.104 63.258 62.300 -0.244 0.000 1.088 232 V CB -0.758 30.686 31.823 -0.631 0.000 0.733 232 V HN 0.461 nan 8.190 nan 0.000 0.468 233 A N 1.082 123.897 122.820 -0.008 0.000 1.908 233 A HA -0.138 4.181 4.320 -0.001 0.000 0.218 233 A C 0.431 178.050 177.584 0.059 0.000 1.181 233 A CA 2.162 54.226 52.037 0.045 0.000 0.627 233 A CB -1.846 17.180 19.000 0.044 0.000 0.818 233 A HN 0.532 nan 8.150 nan 0.000 0.445 234 P HA -0.110 nan 4.420 nan 0.000 0.218 234 P C 1.555 178.914 177.300 0.099 0.000 1.149 234 P CA 0.672 63.803 63.100 0.052 0.000 0.817 234 P CB -0.037 31.683 31.700 0.034 0.000 0.785 235 L N 0.043 121.339 121.223 0.121 0.000 2.027 235 L HA -0.103 4.237 4.340 -0.001 0.000 0.206 235 L C 2.329 179.435 176.870 0.392 0.000 1.074 235 L CA 1.509 56.482 54.840 0.220 0.000 0.745 235 L CB -1.222 40.871 42.059 0.055 0.000 0.898 235 L HN -0.117 nan 8.230 nan 0.000 0.433 236 V N -1.247 118.866 119.914 0.332 0.000 2.358 236 V HA -0.158 3.961 4.120 -0.001 0.000 0.246 236 V C 2.460 178.677 176.094 0.204 0.000 1.047 236 V CA 1.639 64.148 62.300 0.348 0.000 1.035 236 V CB -1.194 30.767 31.823 0.230 0.000 0.658 236 V HN 0.424 nan 8.190 nan 0.000 0.452 237 A N 0.410 123.305 122.820 0.124 0.000 1.892 237 A HA -0.267 4.053 4.320 -0.001 0.000 0.218 237 A C 1.919 179.507 177.584 0.006 0.000 1.188 237 A CA 2.300 54.368 52.037 0.051 0.000 0.631 237 A CB -0.979 18.038 19.000 0.029 0.000 0.822 237 A HN 0.639 nan 8.150 nan 0.000 0.447 238 D N -2.322 118.077 120.400 -0.002 0.000 2.317 238 D HA 0.006 4.645 4.640 -0.001 0.000 0.211 238 D C -0.330 175.638 176.300 -0.554 0.000 0.966 238 D CA 0.920 54.766 54.000 -0.256 0.000 0.876 238 D CB -0.056 40.548 40.800 -0.327 0.000 0.927 238 D HN 0.612 nan 8.370 nan 0.000 0.519 239 Y N -0.648 119.709 120.300 0.095 0.000 2.517 239 Y HA 0.444 4.994 4.550 -0.001 0.000 0.330 239 Y C 1.203 177.088 175.900 -0.025 0.000 0.917 239 Y CA -0.670 57.476 58.100 0.077 0.000 1.131 239 Y CB 0.520 39.136 38.460 0.260 0.000 1.175 239 Y HN -0.162 nan 8.280 nan 0.000 0.620 240 A N -0.561 122.275 122.820 0.026 0.000 2.076 240 A HA -0.152 4.167 4.320 -0.001 0.000 0.220 240 A C 1.429 178.938 177.584 -0.126 0.000 1.160 240 A CA 1.964 53.982 52.037 -0.031 0.000 0.653 240 A CB -0.106 18.878 19.000 -0.026 0.000 0.801 240 A HN 0.409 nan 8.150 nan 0.000 0.455 241 D N -1.461 118.838 120.400 -0.169 0.000 2.369 241 D HA 0.142 4.781 4.640 -0.001 0.000 0.211 241 D C 0.860 176.722 176.300 -0.730 0.000 1.077 241 D CA 0.270 54.089 54.000 -0.300 0.000 0.842 241 D CB 0.214 40.926 40.800 -0.148 0.000 0.947 241 D HN 0.401 nan 8.370 nan 0.000 0.509 242 R N 0.172 120.218 120.500 -0.755 0.000 2.659 242 R HA 0.252 4.591 4.340 -0.001 0.000 0.418 242 R C -0.661 175.010 176.300 -1.049 0.000 1.076 242 R CA -0.081 55.213 56.100 -1.343 0.000 1.093 242 R CB 1.972 31.924 30.300 -0.581 0.000 1.400 242 R HN -0.121 nan 8.270 nan 0.000 0.583 243 V N 2.308 121.708 119.914 -0.856 0.000 2.531 243 V HA 0.582 4.702 4.120 -0.001 0.000 0.301 243 V C -0.588 175.335 176.094 -0.285 0.000 1.034 243 V CA -0.786 61.059 62.300 -0.759 0.000 0.865 243 V CB 1.384 32.763 31.823 -0.741 0.000 0.995 243 V HN 0.287 nan 8.190 nan 0.000 0.424 244 I N 3.223 123.744 120.570 -0.081 0.000 3.237 244 I HA 0.838 5.007 4.170 -0.001 0.000 0.308 244 I C -1.187 175.084 176.117 0.257 0.000 1.093 244 I CA -0.983 60.414 61.300 0.162 0.000 1.001 244 I CB 2.164 40.346 38.000 0.305 0.000 1.245 244 I HN 0.751 nan 8.210 nan 0.000 0.485 245 W N 0.659 122.025 121.300 0.110 0.000 3.127 245 W HA 0.766 5.425 4.660 -0.001 0.000 0.330 245 W C -0.984 175.598 176.519 0.105 0.000 1.187 245 W CA -0.315 57.103 57.345 0.122 0.000 1.198 245 W CB 2.103 31.648 29.460 0.142 0.000 1.408 245 W HN 0.884 nan 8.180 nan 0.000 0.529 246 G N 0.535 108.871 108.800 -0.773 0.000 2.684 246 G HA2 0.402 4.361 3.960 -0.001 0.000 0.290 246 G HA3 0.402 4.361 3.960 -0.001 0.000 0.290 246 G C 0.134 174.184 174.900 -1.417 0.000 1.425 246 G CA -0.074 44.542 45.100 -0.807 0.000 0.822 246 G HN 0.669 nan 8.290 nan 0.000 0.482 247 T N -2.805 111.264 114.554 -0.810 0.000 3.043 247 T HA 0.104 4.454 4.350 -0.001 0.000 0.263 247 T C 1.132 175.775 174.700 -0.095 0.000 1.094 247 T CA 1.402 63.241 62.100 -0.435 0.000 1.127 247 T CB -0.059 68.739 68.868 -0.117 0.000 0.905 247 T HN 0.828 nan 8.240 nan 0.000 0.490 248 D N -0.771 119.592 120.400 -0.062 0.000 3.079 248 D HA -0.171 4.469 4.640 -0.001 0.000 0.214 248 D C -0.382 175.875 176.300 -0.071 0.000 1.145 248 D CA 0.775 54.877 54.000 0.170 0.000 0.958 248 D CB -2.001 38.956 40.800 0.261 0.000 1.117 248 D HN 0.774 nan 8.370 nan 0.000 0.416 249 W N 0.560 121.588 121.300 -0.454 0.000 2.231 249 W HA 0.314 4.973 4.660 -0.001 0.000 0.341 249 W C -1.794 174.414 176.519 -0.519 0.000 1.298 249 W CA -0.980 55.874 57.345 -0.818 0.000 1.266 249 W CB 0.713 29.890 29.460 -0.471 0.000 1.172 249 W HN -0.014 nan 8.180 nan 0.000 0.568 250 P HA -0.000 nan 4.420 nan 0.000 0.258 250 P C -1.243 175.671 177.300 -0.643 0.000 1.416 250 P CA 0.391 62.327 63.100 -1.941 0.000 0.927 250 P CB -0.049 30.065 31.700 -2.643 0.000 1.444 251 H N -1.766 117.223 119.070 -0.136 0.000 2.929 251 H HA -0.063 4.493 4.556 -0.001 0.000 0.341 251 H C -2.161 173.190 175.328 0.039 0.000 1.258 251 H CA -0.568 55.479 56.048 -0.003 0.000 1.185 251 H CB -2.403 27.383 29.762 0.039 0.000 1.553 251 H HN 0.319 nan 8.280 nan 0.000 0.438 252 P HA -0.019 nan 4.420 nan 0.000 0.264 252 P C 0.451 177.716 177.300 -0.057 0.000 1.193 252 P CA 0.491 63.585 63.100 -0.010 0.000 0.763 252 P CB 0.385 31.988 31.700 -0.162 0.000 0.810 253 N N 0.725 119.375 118.700 -0.084 0.000 2.878 253 N HA -0.154 4.585 4.740 -0.001 0.000 0.247 253 N C 0.374 175.851 175.510 -0.055 0.000 1.021 253 N CA 0.740 53.737 53.050 -0.090 0.000 0.873 253 N CB -1.435 36.992 38.487 -0.100 0.000 1.128 253 N HN 0.433 nan 8.380 nan 0.000 0.571 254 M N 0.834 120.432 119.600 -0.003 0.000 2.571 254 M HA 0.085 4.564 4.480 -0.001 0.000 0.235 254 M C 1.790 178.085 176.300 -0.009 0.000 1.216 254 M CA 0.545 55.847 55.300 0.003 0.000 0.979 254 M CB -0.313 32.312 32.600 0.041 0.000 1.616 254 M HN 0.325 nan 8.290 nan 0.000 0.469 255 Q N -0.619 119.158 119.800 -0.038 0.000 2.369 255 Q HA -0.119 4.221 4.340 -0.001 0.000 0.206 255 Q C 0.150 176.113 176.000 -0.062 0.000 0.963 255 Q CA 1.161 56.929 55.803 -0.058 0.000 0.894 255 Q CB -0.284 28.398 28.738 -0.094 0.000 0.965 255 Q HN 0.294 nan 8.270 nan 0.000 0.475 256 D N 1.267 121.632 120.400 -0.057 0.000 2.347 256 D HA 0.198 4.838 4.640 -0.001 0.000 0.213 256 D C -0.046 176.238 176.300 -0.028 0.000 0.985 256 D CA 0.828 54.798 54.000 -0.049 0.000 0.879 256 D CB 0.642 41.412 40.800 -0.051 0.000 0.919 256 D HN 0.382 nan 8.370 nan 0.000 0.526 257 A N 0.742 123.551 122.820 -0.018 0.000 3.277 257 A HA 0.295 4.615 4.320 -0.001 0.000 0.281 257 A C -0.333 177.254 177.584 0.007 0.000 1.179 257 A CA -0.531 51.509 52.037 0.004 0.000 0.879 257 A CB -0.292 18.723 19.000 0.025 0.000 1.374 257 A HN 0.003 nan 8.150 nan 0.000 0.590 258 I N 3.009 123.578 120.570 -0.001 0.000 2.505 258 I HA 0.175 4.345 4.170 -0.001 0.000 0.287 258 I C -1.674 174.448 176.117 0.008 0.000 1.104 258 I CA -1.184 60.115 61.300 -0.001 0.000 1.387 258 I CB 0.706 38.709 38.000 0.005 0.000 1.404 258 I HN 0.366 nan 8.210 nan 0.000 0.528 259 P HA 0.068 nan 4.420 nan 0.000 0.274 259 P C -0.792 176.556 177.300 0.081 0.000 1.231 259 P CA -0.297 62.814 63.100 0.019 0.000 0.790 259 P CB 0.752 32.337 31.700 -0.191 0.000 0.951 260 D N 0.780 121.284 120.400 0.174 0.000 2.280 260 D HA 0.025 4.664 4.640 -0.001 0.000 0.243 260 D C 0.574 177.031 176.300 0.262 0.000 1.129 260 D CA -0.128 53.990 54.000 0.198 0.000 0.848 260 D CB 0.429 41.322 40.800 0.157 0.000 1.107 260 D HN 0.185 nan 8.370 nan 0.000 0.471 261 D N 2.780 123.370 120.400 0.316 0.000 2.264 261 D HA -0.103 4.537 4.640 -0.001 0.000 0.208 261 D C 1.700 178.201 176.300 0.334 0.000 0.966 261 D CA 0.662 54.877 54.000 0.359 0.000 0.864 261 D CB 0.208 41.257 40.800 0.414 0.000 0.933 261 D HN 0.632 nan 8.370 nan 0.000 0.499 262 G N 1.365 110.340 108.800 0.291 0.000 2.402 262 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.216 262 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.216 262 G C 1.796 176.849 174.900 0.254 0.000 1.162 262 G CA 0.146 45.396 45.100 0.250 0.000 0.777 262 G HN 0.215 nan 8.290 nan 0.000 0.539 263 L N 0.315 121.697 121.223 0.263 0.000 2.179 263 L HA 0.003 4.342 4.340 -0.001 0.000 0.208 263 L C 2.919 180.046 176.870 0.429 0.000 1.096 263 L CA 0.020 55.034 54.840 0.290 0.000 0.779 263 L CB -0.386 41.805 42.059 0.221 0.000 0.922 263 L HN 0.047 nan 8.230 nan 0.000 0.443 264 V N -0.420 119.744 119.914 0.416 0.000 2.282 264 V HA -0.285 3.835 4.120 -0.001 0.000 0.249 264 V C 2.407 178.780 176.094 0.465 0.000 1.057 264 V CA 1.775 64.275 62.300 0.333 0.000 1.032 264 V CB -0.435 31.541 31.823 0.256 0.000 0.645 264 V HN 0.224 nan 8.190 nan 0.000 0.447 265 V N -0.040 120.157 119.914 0.472 0.000 2.548 265 V HA -0.178 3.941 4.120 -0.001 0.000 0.249 265 V C 2.020 178.232 176.094 0.196 0.000 1.055 265 V CA 1.839 64.394 62.300 0.425 0.000 1.065 265 V CB -0.606 31.491 31.823 0.457 0.000 0.681 265 V HN 0.552 nan 8.190 nan 0.000 0.462 266 D N -0.708 119.823 120.400 0.218 0.000 2.348 266 D HA -0.089 4.550 4.640 -0.001 0.000 0.216 266 D C 1.845 178.185 176.300 0.066 0.000 0.970 266 D CA 0.527 54.605 54.000 0.132 0.000 0.889 266 D CB -0.029 40.865 40.800 0.157 0.000 0.912 266 D HN 0.344 nan 8.370 nan 0.000 0.524 267 M N 0.235 119.921 119.600 0.142 0.000 2.213 267 M HA -0.065 4.414 4.480 -0.001 0.000 0.263 267 M C 1.651 177.945 176.300 -0.010 0.000 1.062 267 M CA 1.087 56.477 55.300 0.149 0.000 1.105 267 M CB -0.252 32.478 32.600 0.217 0.000 1.385 267 M HN -0.061 nan 8.290 nan 0.000 0.417 268 I N 1.114 121.542 120.570 -0.237 0.000 2.118 268 I HA -0.272 3.897 4.170 -0.001 0.000 0.241 268 I C -0.577 175.263 176.117 -0.461 0.000 1.070 268 I CA 1.766 62.768 61.300 -0.496 0.000 1.327 268 I CB -1.976 35.483 38.000 -0.902 0.000 1.034 268 I HN 0.270 nan 8.210 nan 0.000 0.405 269 P HA -0.110 nan 4.420 nan 0.000 0.230 269 P C 1.240 178.455 177.300 -0.142 0.000 1.158 269 P CA 1.306 64.177 63.100 -0.381 0.000 0.769 269 P CB -0.101 31.392 31.700 -0.345 0.000 0.807 270 R N 0.317 120.773 120.500 -0.074 0.000 2.075 270 R HA 0.040 4.380 4.340 -0.001 0.000 0.226 270 R C 2.528 178.853 176.300 0.043 0.000 1.114 270 R CA 1.344 57.456 56.100 0.021 0.000 0.972 270 R CB -0.750 29.603 30.300 0.089 0.000 0.869 270 R HN 0.308 nan 8.270 nan 0.000 0.437 271 I N -2.586 118.019 120.570 0.059 0.000 3.251 271 I HA 0.229 4.398 4.170 -0.001 0.000 0.277 271 I C 0.680 176.823 176.117 0.043 0.000 1.268 271 I CA 0.362 61.715 61.300 0.089 0.000 1.449 271 I CB 0.459 38.570 38.000 0.184 0.000 1.083 271 I HN -0.135 nan 8.210 nan 0.000 0.464 272 A N 1.685 124.494 122.820 -0.019 0.000 3.082 272 A HA 0.598 4.918 4.320 -0.001 0.000 0.328 272 A C -2.181 175.375 177.584 -0.047 0.000 1.089 272 A CA -0.895 51.124 52.037 -0.030 0.000 0.802 272 A CB 0.021 18.985 19.000 -0.061 0.000 1.138 272 A HN 0.041 nan 8.150 nan 0.000 0.474 273 P HA -0.011 nan 4.420 nan 0.000 0.237 273 P C 0.746 178.042 177.300 -0.006 0.000 1.178 273 P CA 1.360 64.449 63.100 -0.017 0.000 0.766 273 P CB 0.094 31.794 31.700 -0.001 0.000 0.876 274 T N -5.708 108.847 114.554 0.001 0.000 2.885 274 T HA 0.437 4.787 4.350 -0.001 0.000 0.285 274 T C -2.267 172.448 174.700 0.024 0.000 1.019 274 T CA -2.536 59.571 62.100 0.012 0.000 1.010 274 T CB 2.026 70.900 68.868 0.009 0.000 1.022 274 T HN -0.315 nan 8.240 nan 0.000 0.466 275 P HA -0.090 nan 4.420 nan 0.000 0.216 275 P C 1.169 178.506 177.300 0.062 0.000 1.150 275 P CA 1.075 64.206 63.100 0.051 0.000 0.843 275 P CB 0.118 31.838 31.700 0.033 0.000 0.787 276 E N -0.937 119.284 120.200 0.034 0.000 2.058 276 E HA -0.164 4.186 4.350 -0.001 0.000 0.194 276 E C 1.842 178.473 176.600 0.052 0.000 0.997 276 E CA 1.047 57.467 56.400 0.034 0.000 0.801 276 E CB -1.029 28.674 29.700 0.005 0.000 0.746 276 E HN 0.085 nan 8.360 nan 0.000 0.450 277 L N 0.874 122.116 121.223 0.033 0.000 2.109 277 L HA -0.125 4.215 4.340 -0.001 0.000 0.207 277 L C 2.088 178.975 176.870 0.030 0.000 1.086 277 L CA 1.582 56.438 54.840 0.026 0.000 0.760 277 L CB -0.913 41.153 42.059 0.013 0.000 0.910 277 L HN 0.178 nan 8.230 nan 0.000 0.437 278 Q N -1.386 118.433 119.800 0.030 0.000 2.061 278 Q HA -0.260 4.079 4.340 -0.001 0.000 0.204 278 Q C 2.212 178.243 176.000 0.050 0.000 0.984 278 Q CA 1.687 57.505 55.803 0.025 0.000 0.846 278 Q CB -0.333 28.442 28.738 0.062 0.000 0.902 278 Q HN 0.519 nan 8.270 nan 0.000 0.421 279 H N 0.999 120.075 119.070 0.009 0.000 2.421 279 H HA -0.059 4.497 4.556 -0.001 0.000 0.298 279 H C 1.613 176.954 175.328 0.021 0.000 1.087 279 H CA 1.311 57.365 56.048 0.011 0.000 1.330 279 H CB 0.421 30.184 29.762 0.002 0.000 1.388 279 H HN 0.171 nan 8.280 nan 0.000 0.526 280 K N -0.167 120.317 120.400 0.139 0.000 2.044 280 K HA -0.076 4.243 4.320 -0.001 0.000 0.204 280 K C 2.359 178.983 176.600 0.041 0.000 1.049 280 K CA 0.879 57.219 56.287 0.089 0.000 0.945 280 K CB -0.036 32.487 32.500 0.038 0.000 0.724 280 K HN 0.208 nan 8.250 nan 0.000 0.440 281 M N 0.899 120.515 119.600 0.028 0.000 2.296 281 M HA -0.086 4.394 4.480 -0.001 0.000 0.265 281 M C 1.467 177.843 176.300 0.126 0.000 1.064 281 M CA 1.437 56.766 55.300 0.048 0.000 1.109 281 M CB 0.262 32.889 32.600 0.045 0.000 1.396 281 M HN 0.091 nan 8.290 nan 0.000 0.430 282 L N -1.952 119.321 121.223 0.084 0.000 2.537 282 L HA 0.088 4.428 4.340 -0.001 0.000 0.224 282 L C 1.580 178.477 176.870 0.046 0.000 1.065 282 L CA -0.221 54.691 54.840 0.121 0.000 0.860 282 L CB 0.370 42.461 42.059 0.054 0.000 1.086 282 L HN 0.112 nan 8.230 nan 0.000 0.482 283 V N -1.178 118.681 119.914 -0.092 0.000 3.050 283 V HA -0.081 4.039 4.120 -0.001 0.000 0.223 283 V C 2.505 178.606 176.094 0.013 0.000 1.162 283 V CA 1.481 63.689 62.300 -0.153 0.000 1.247 283 V CB -0.298 31.195 31.823 -0.549 0.000 1.125 283 V HN 0.414 nan 8.190 nan 0.000 0.508 284 T N -0.563 114.026 114.554 0.058 0.000 2.746 284 T HA -0.173 4.176 4.350 -0.001 0.000 0.267 284 T C 1.668 176.488 174.700 0.199 0.000 1.039 284 T CA 1.879 64.075 62.100 0.159 0.000 1.142 284 T CB -0.495 68.496 68.868 0.205 0.000 0.866 284 T HN 0.348 nan 8.240 nan 0.000 0.444 285 N N 2.577 121.387 118.700 0.182 0.000 2.135 285 N HA 0.030 4.769 4.740 -0.001 0.000 0.186 285 N C -0.608 175.192 175.510 0.484 0.000 1.027 285 N CA 1.337 54.559 53.050 0.287 0.000 0.849 285 N CB -1.436 37.056 38.487 0.008 0.000 1.002 285 N HN 0.436 nan 8.380 nan 0.000 0.425 286 P HA -0.071 nan 4.420 nan 0.000 0.219 286 P C 1.453 179.050 177.300 0.495 0.000 1.150 286 P CA 1.045 64.440 63.100 0.492 0.000 0.814 286 P CB 0.063 32.029 31.700 0.443 0.000 0.787 287 M N -0.288 119.534 119.600 0.370 0.000 2.149 287 M HA -0.129 4.350 4.480 -0.001 0.000 0.261 287 M C 2.295 178.796 176.300 0.336 0.000 1.064 287 M CA 1.617 57.139 55.300 0.370 0.000 1.102 287 M CB -1.228 31.491 32.600 0.198 0.000 1.369 287 M HN 0.003 nan 8.290 nan 0.000 0.408 288 R N -0.520 120.143 120.500 0.272 0.000 2.092 288 R HA -0.127 4.213 4.340 -0.001 0.000 0.231 288 R C 2.123 178.442 176.300 0.032 0.000 1.119 288 R CA 1.076 57.288 56.100 0.188 0.000 0.970 288 R CB -0.437 30.021 30.300 0.263 0.000 0.864 288 R HN 0.239 nan 8.270 nan 0.000 0.440 289 L N -1.044 120.138 121.223 -0.069 0.000 2.202 289 L HA 0.002 4.341 4.340 -0.001 0.000 0.205 289 L C 1.193 177.755 176.870 -0.513 0.000 1.083 289 L CA 1.582 56.111 54.840 -0.518 0.000 0.790 289 L CB 0.046 41.568 42.059 -0.895 0.000 0.942 289 L HN 0.029 nan 8.230 nan 0.000 0.452 290 Y N -3.248 117.039 120.300 -0.023 0.000 2.535 290 Y HA 0.141 4.690 4.550 -0.001 0.000 0.266 290 Y C 0.730 176.374 175.900 -0.426 0.000 1.088 290 Y CA -0.074 57.872 58.100 -0.258 0.000 1.285 290 Y CB 0.248 38.495 38.460 -0.355 0.000 1.166 290 Y HN 0.037 nan 8.280 nan 0.000 0.525 291 W N 1.192 122.568 121.300 0.127 0.000 1.639 291 W HA 0.217 4.876 4.660 -0.001 0.000 0.307 291 W C 0.883 177.441 176.519 0.065 0.000 0.809 291 W CA -0.073 57.322 57.345 0.084 0.000 2.583 291 W CB 0.411 29.917 29.460 0.077 0.000 2.213 291 W HN 0.066 nan 8.180 nan 0.000 0.549 292 S N -0.382 115.411 115.700 0.154 0.000 2.402 292 S HA -0.256 4.213 4.470 -0.001 0.000 0.229 292 S C 1.723 176.396 174.600 0.123 0.000 1.021 292 S CA 1.611 59.882 58.200 0.119 0.000 0.974 292 S CB -0.234 63.000 63.200 0.057 0.000 0.800 292 S HN 0.409 nan 8.310 nan 0.000 0.484 293 E N 2.156 122.431 120.200 0.124 0.000 2.267 293 E HA -0.224 4.126 4.350 -0.001 0.000 0.197 293 E C 1.380 178.056 176.600 0.127 0.000 0.998 293 E CA 1.517 57.986 56.400 0.115 0.000 0.830 293 E CB -0.441 29.326 29.700 0.111 0.000 0.751 293 E HN 0.742 nan 8.360 nan 0.000 0.491 294 E N -0.700 119.602 120.200 0.170 0.000 2.385 294 E HA 0.082 4.432 4.350 -0.001 0.000 0.194 294 E C 0.336 177.003 176.600 0.112 0.000 1.013 294 E CA 0.009 56.497 56.400 0.147 0.000 0.866 294 E CB 0.255 30.063 29.700 0.180 0.000 0.832 294 E HN 0.168 nan 8.360 nan 0.000 0.500 295 M N 0.745 120.416 119.600 0.118 0.000 2.409 295 M HA 0.284 4.764 4.480 -0.001 0.000 0.329 295 M C 0.112 176.460 176.300 0.080 0.000 1.180 295 M CA 0.106 55.467 55.300 0.102 0.000 1.053 295 M CB 1.213 33.886 32.600 0.122 0.000 1.586 295 M HN -0.007 nan 8.290 nan 0.000 0.461 296 E N 0.000 120.241 120.200 0.069 0.000 2.725 296 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 296 E CA 0.000 56.432 56.400 0.054 0.000 0.976 296 E CB 0.000 29.730 29.700 0.051 0.000 0.812 296 E HN 0.000 nan 8.360 nan 0.000 0.440