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 3d9h_1_A DATA FIRST_RESID 19 DATA SEQUENCE FPGIRLLSNP LMGDAVSDWS PMHEAAIHGH QLSLRNLISQ GWAVNIITAD DATA SEQUENCE HVSPLHEACL GGHLSCVKIL LKHGAQVNGV TADWHTPLFN ACVSGSWDCV DATA SEQUENCE NLLLQHGASV QPESDLASPI HEAARRGHVE CVNSLIAYGG NIDHKISHLG DATA SEQUENCE TPLYLACENQ QRACVKKLLE SGADVNQGKG QDSPLHAVVR TASEELACLL DATA SEQUENCE MDFGADTQAK NAEGKRPVEL VPPESPLAQL FLERE 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 19 F HA 0.000 nan 4.527 nan 0.000 0.279 19 F C 0.000 175.816 175.800 0.027 0.000 0.967 19 F CA 0.000 58.022 58.000 0.037 0.000 1.383 19 F CB 0.000 39.028 39.000 0.047 0.000 1.145 20 P HA 0.665 nan 4.420 nan 0.000 0.226 20 P C -0.530 176.311 177.300 -0.764 0.000 1.832 20 P CA 0.067 62.896 63.100 -0.452 0.000 1.092 20 P CB 0.646 32.252 31.700 -0.158 0.000 1.873 21 G N 0.831 108.832 108.800 -1.332 0.000 2.489 21 G HA2 0.413 4.373 3.960 0.000 0.000 0.291 21 G HA3 0.413 4.373 3.960 0.000 0.000 0.291 21 G C -1.480 173.080 174.900 -0.566 0.000 1.487 21 G CA -0.782 43.725 45.100 -0.988 0.000 0.795 21 G HN 0.259 nan 8.290 nan 0.000 0.513 22 I N 0.644 121.181 120.570 -0.055 0.000 2.575 22 I HA 0.386 4.556 4.170 0.000 0.000 0.285 22 I C 0.765 177.023 176.117 0.235 0.000 1.085 22 I CA -0.087 61.263 61.300 0.083 0.000 1.403 22 I CB 0.892 38.955 38.000 0.104 0.000 1.409 22 I HN 0.242 nan 8.210 nan 0.000 0.557 23 R N 5.345 125.946 120.500 0.167 0.000 2.740 23 R HA 0.595 4.935 4.340 0.000 0.000 0.282 23 R C -1.575 174.764 176.300 0.065 0.000 0.969 23 R CA -1.144 55.031 56.100 0.125 0.000 0.918 23 R CB 1.770 32.135 30.300 0.107 0.000 1.175 23 R HN 0.272 nan 8.270 nan 0.000 0.464 24 L N 3.802 125.037 121.223 0.021 0.000 2.276 24 L HA 0.420 4.760 4.340 0.000 0.000 0.286 24 L C -0.528 176.335 176.870 -0.013 0.000 1.024 24 L CA -0.079 54.766 54.840 0.008 0.000 0.826 24 L CB 1.167 43.218 42.059 -0.013 0.000 1.211 24 L HN 0.391 nan 8.230 nan 0.000 0.422 25 L N 1.474 122.700 121.223 0.004 0.000 2.343 25 L HA 0.489 4.829 4.340 0.000 0.000 0.275 25 L C 0.760 177.631 176.870 0.001 0.000 1.056 25 L CA -0.391 54.449 54.840 -0.000 0.000 0.804 25 L CB 1.727 43.792 42.059 0.011 0.000 1.203 25 L HN 0.562 nan 8.230 nan 0.000 0.440 26 S N 1.851 117.549 115.700 -0.003 0.000 2.584 26 S HA 0.172 4.642 4.470 0.000 0.000 0.273 26 S C -0.209 174.393 174.600 0.003 0.000 1.311 26 S CA -0.603 57.596 58.200 -0.002 0.000 1.034 26 S CB 0.525 63.721 63.200 -0.007 0.000 0.939 26 S HN 0.623 nan 8.310 nan 0.000 0.513 27 N N 4.080 122.782 118.700 0.003 0.000 2.558 27 N HA 0.408 5.148 4.740 0.000 0.000 0.242 27 N C -2.292 173.219 175.510 0.001 0.000 0.979 27 N CA -2.181 50.871 53.050 0.004 0.000 0.931 27 N CB 1.586 40.077 38.487 0.007 0.000 1.122 27 N HN 0.298 nan 8.380 nan 0.000 0.508 28 P HA 0.035 nan 4.420 nan 0.000 0.230 28 P C 1.059 178.357 177.300 -0.002 0.000 1.158 28 P CA 0.766 63.865 63.100 -0.003 0.000 0.769 28 P CB 0.490 32.188 31.700 -0.003 0.000 0.807 29 L N -2.455 118.768 121.223 -0.000 0.000 2.477 29 L HA 0.227 4.567 4.340 0.000 0.000 0.220 29 L C 1.090 177.960 176.870 -0.000 0.000 1.106 29 L CA 0.251 55.091 54.840 -0.000 0.000 0.851 29 L CB -0.083 41.977 42.059 0.001 0.000 0.994 29 L HN 0.010 nan 8.230 nan 0.000 0.462 30 M N -0.694 118.906 119.600 0.000 0.000 1.980 30 M HA 0.418 4.898 4.480 0.000 0.000 0.282 30 M C 0.548 176.847 176.300 -0.001 0.000 0.878 30 M CA -0.319 54.982 55.300 0.000 0.000 0.900 30 M CB 1.266 33.868 32.600 0.004 0.000 1.577 30 M HN -0.079 nan 8.290 nan 0.000 0.396 31 G N 1.718 110.516 108.800 -0.005 0.000 2.494 31 G HA2 -0.057 3.903 3.960 0.000 0.000 0.216 31 G HA3 -0.057 3.903 3.960 0.000 0.000 0.216 31 G C 0.852 175.746 174.900 -0.010 0.000 1.140 31 G CA 0.335 45.431 45.100 -0.008 0.000 0.801 31 G HN 0.667 nan 8.290 nan 0.000 0.536 32 D N 1.447 121.841 120.400 -0.011 0.000 2.149 32 D HA 0.008 4.648 4.640 0.000 0.000 0.198 32 D C 1.967 178.263 176.300 -0.007 0.000 0.990 32 D CA 0.821 54.812 54.000 -0.015 0.000 0.839 32 D CB -0.359 40.432 40.800 -0.014 0.000 0.948 32 D HN 0.300 nan 8.370 nan 0.000 0.460 33 A N 0.905 123.727 122.820 0.002 0.000 2.580 33 A HA 0.088 4.408 4.320 0.000 0.000 0.244 33 A C 0.437 178.031 177.584 0.017 0.000 1.045 33 A CA -0.039 52.005 52.037 0.013 0.000 0.761 33 A CB 0.182 19.190 19.000 0.014 0.000 0.962 33 A HN -0.000 nan 8.150 nan 0.000 0.512 34 V N 3.618 123.552 119.914 0.034 0.000 2.521 34 V HA 0.278 4.398 4.120 0.000 0.000 0.286 34 V C 1.203 177.323 176.094 0.043 0.000 1.034 34 V CA 1.148 63.480 62.300 0.054 0.000 1.045 34 V CB 0.808 32.700 31.823 0.114 0.000 0.974 34 V HN 1.255 nan 8.190 nan 0.000 0.480 35 S N 0.587 116.305 115.700 0.029 0.000 2.820 35 S HA 0.058 4.528 4.470 0.000 0.000 0.265 35 S C 0.668 175.253 174.600 -0.025 0.000 1.043 35 S CA 0.163 58.364 58.200 0.001 0.000 1.245 35 S CB 0.178 63.375 63.200 -0.006 0.000 1.187 35 S HN 0.821 nan 8.310 nan 0.000 0.673 36 D N -0.423 119.980 120.400 0.004 0.000 2.469 36 D HA 0.236 4.876 4.640 0.000 0.000 0.215 36 D C -0.011 176.294 176.300 0.008 0.000 1.154 36 D CA -0.291 53.698 54.000 -0.017 0.000 0.832 36 D CB 0.109 40.909 40.800 0.001 0.000 1.008 36 D HN 0.546 nan 8.370 nan 0.000 0.506 37 W N 1.148 122.297 121.300 -0.253 0.000 3.153 37 W HA 0.468 5.128 4.660 0.000 0.000 0.316 37 W C -1.771 174.614 176.519 -0.223 0.000 1.255 37 W CA -0.307 56.877 57.345 -0.269 0.000 1.192 37 W CB 0.932 30.316 29.460 -0.128 0.000 1.400 37 W HN -0.054 nan 8.180 nan 0.000 0.568 38 S N 2.045 117.154 115.700 -0.985 0.000 2.656 38 S HA 0.592 5.062 4.470 0.000 0.000 0.273 38 S C -2.810 170.723 174.600 -1.778 0.000 1.168 38 S CA -1.118 56.423 58.200 -1.099 0.000 0.817 38 S CB 2.296 65.235 63.200 -0.436 0.000 1.146 38 S HN 0.197 nan 8.310 nan 0.000 0.475 39 P HA 0.049 nan 4.420 nan 0.000 0.221 39 P C 1.464 178.462 177.300 -0.504 0.000 1.150 39 P CA 0.803 63.443 63.100 -0.766 0.000 0.800 39 P CB -0.049 31.371 31.700 -0.466 0.000 0.787 40 M N -1.483 117.823 119.600 -0.490 0.000 2.132 40 M HA -0.154 4.326 4.480 0.000 0.000 0.263 40 M C 1.730 177.826 176.300 -0.341 0.000 1.065 40 M CA 2.024 57.114 55.300 -0.351 0.000 1.122 40 M CB -1.011 31.391 32.600 -0.331 0.000 1.365 40 M HN -0.041 nan 8.290 nan 0.000 0.411 41 H N -1.153 117.666 119.070 -0.418 0.000 2.357 41 H HA -0.095 4.461 4.556 0.000 0.000 0.301 41 H C 1.952 177.120 175.328 -0.267 0.000 1.082 41 H CA 1.818 57.675 56.048 -0.318 0.000 1.342 41 H CB -0.283 29.265 29.762 -0.357 0.000 1.389 41 H HN 0.410 nan 8.280 nan 0.000 0.511 42 E N 0.960 121.008 120.200 -0.253 0.000 2.070 42 E HA -0.220 4.130 4.350 0.000 0.000 0.197 42 E C 2.276 178.921 176.600 0.074 0.000 1.004 42 E CA 1.546 57.983 56.400 0.061 0.000 0.805 42 E CB -0.403 29.414 29.700 0.195 0.000 0.744 42 E HN 0.449 nan 8.360 nan 0.000 0.451 43 A N 0.500 123.304 122.820 -0.027 0.000 1.930 43 A HA 0.043 4.363 4.320 0.000 0.000 0.217 43 A C 2.431 179.938 177.584 -0.128 0.000 1.175 43 A CA 1.963 53.989 52.037 -0.019 0.000 0.627 43 A CB -0.956 18.045 19.000 0.003 0.000 0.815 43 A HN 0.404 nan 8.150 nan 0.000 0.443 44 A N 0.750 123.493 122.820 -0.128 0.000 1.902 44 A HA -0.100 4.220 4.320 0.000 0.000 0.217 44 A C 2.137 179.668 177.584 -0.090 0.000 1.181 44 A CA 1.608 53.577 52.037 -0.113 0.000 0.623 44 A CB -0.835 18.094 19.000 -0.119 0.000 0.818 44 A HN 1.065 nan 8.150 nan 0.000 0.443 45 I N -3.725 116.770 120.570 -0.124 0.000 2.493 45 I HA -0.144 4.026 4.170 0.000 0.000 0.254 45 I C 1.723 177.693 176.117 -0.245 0.000 1.160 45 I CA 1.947 63.157 61.300 -0.150 0.000 1.445 45 I CB -0.522 37.336 38.000 -0.237 0.000 1.086 45 I HN 0.338 nan 8.210 nan 0.000 0.433 46 H N 1.197 120.086 119.070 -0.301 0.000 2.586 46 H HA 0.409 4.965 4.556 0.000 0.000 0.273 46 H C 1.206 175.963 175.328 -0.953 0.000 0.997 46 H CA 0.322 56.055 56.048 -0.526 0.000 1.177 46 H CB 0.581 29.924 29.762 -0.698 0.000 1.471 46 H HN 0.510 nan 8.280 nan 0.000 0.538 47 G N 1.578 109.690 108.800 -1.147 0.000 2.333 47 G HA2 -0.313 3.647 3.960 0.000 0.000 0.296 47 G HA3 -0.313 3.647 3.960 0.000 0.000 0.296 47 G C -0.592 174.139 174.900 -0.281 0.000 1.059 47 G CA -0.136 44.349 45.100 -1.025 0.000 1.050 47 G HN 0.702 nan 8.290 nan 0.000 0.508 48 H N 0.372 119.332 119.070 -0.183 0.000 2.556 48 H HA 0.207 4.763 4.556 0.000 0.000 0.240 48 H C 1.717 177.000 175.328 -0.075 0.000 1.543 48 H CA -0.169 55.823 56.048 -0.094 0.000 1.287 48 H CB 0.749 30.480 29.762 -0.052 0.000 1.529 48 H HN 0.462 nan 8.280 nan 0.000 0.553 49 Q N 2.440 122.267 119.800 0.044 0.000 2.297 49 Q HA -0.072 4.268 4.340 0.000 0.000 0.204 49 Q C 1.029 177.040 176.000 0.018 0.000 0.962 49 Q CA 1.018 56.830 55.803 0.016 0.000 0.879 49 Q CB 0.157 28.901 28.738 0.010 0.000 0.947 49 Q HN 0.626 nan 8.270 nan 0.000 0.462 50 L N 0.779 122.013 121.223 0.017 0.000 2.095 50 L HA -0.038 4.302 4.340 0.000 0.000 0.204 50 L C 2.569 179.439 176.870 -0.000 0.000 1.080 50 L CA 0.991 55.833 54.840 0.003 0.000 0.759 50 L CB -0.435 41.617 42.059 -0.011 0.000 0.914 50 L HN 0.097 nan 8.230 nan 0.000 0.439 51 S N 0.408 116.111 115.700 0.004 0.000 2.370 51 S HA -0.163 4.307 4.470 0.000 0.000 0.226 51 S C 2.010 176.610 174.600 0.000 0.000 1.033 51 S CA 1.311 59.515 58.200 0.007 0.000 1.011 51 S CB -0.341 62.881 63.200 0.038 0.000 0.852 51 S HN 0.275 nan 8.310 nan 0.000 0.457 52 L N 0.713 121.936 121.223 -0.001 0.000 2.046 52 L HA -0.129 4.211 4.340 0.000 0.000 0.208 52 L C 2.769 179.620 176.870 -0.032 0.000 1.077 52 L CA 1.334 56.157 54.840 -0.028 0.000 0.747 52 L CB -0.392 41.649 42.059 -0.030 0.000 0.896 52 L HN 0.260 nan 8.230 nan 0.000 0.432 53 R N 0.140 120.630 120.500 -0.018 0.000 2.083 53 R HA -0.180 4.160 4.340 0.000 0.000 0.237 53 R C 2.142 178.425 176.300 -0.029 0.000 1.137 53 R CA 1.819 57.902 56.100 -0.028 0.000 0.951 53 R CB -0.073 30.229 30.300 0.004 0.000 0.851 53 R HN 0.358 nan 8.270 nan 0.000 0.434 54 N N 0.540 119.237 118.700 -0.006 0.000 2.104 54 N HA -0.164 4.576 4.740 0.000 0.000 0.190 54 N C 1.774 177.308 175.510 0.039 0.000 1.024 54 N CA 1.296 54.352 53.050 0.010 0.000 0.853 54 N CB -0.272 38.224 38.487 0.014 0.000 1.008 54 N HN 0.236 nan 8.380 nan 0.000 0.424 55 L N 0.364 121.616 121.223 0.047 0.000 2.046 55 L HA -0.072 4.268 4.340 0.000 0.000 0.208 55 L C 2.082 179.047 176.870 0.158 0.000 1.077 55 L CA 0.791 55.716 54.840 0.143 0.000 0.747 55 L CB -0.379 41.696 42.059 0.026 0.000 0.896 55 L HN 0.119 nan 8.230 nan 0.000 0.432 56 I N -0.166 120.412 120.570 0.013 0.000 2.179 56 I HA -0.297 3.873 4.170 0.000 0.000 0.242 56 I C 2.769 178.834 176.117 -0.087 0.000 1.088 56 I CA 1.683 62.932 61.300 -0.085 0.000 1.357 56 I CB -0.363 37.451 38.000 -0.310 0.000 1.051 56 I HN 0.343 nan 8.210 nan 0.000 0.409 57 S N 0.151 115.811 115.700 -0.067 0.000 2.447 57 S HA -0.203 4.267 4.470 0.000 0.000 0.233 57 S C 1.766 176.347 174.600 -0.031 0.000 1.006 57 S CA 0.771 58.943 58.200 -0.047 0.000 0.957 57 S CB -0.443 62.741 63.200 -0.026 0.000 0.773 57 S HN 0.512 nan 8.310 nan 0.000 0.507 58 Q N 0.695 120.495 119.800 0.000 0.000 2.482 58 Q HA 0.300 4.640 4.340 0.000 0.000 0.209 58 Q C 1.246 177.147 176.000 -0.164 0.000 0.961 58 Q CA 0.335 56.120 55.803 -0.029 0.000 0.945 58 Q CB -0.135 28.649 28.738 0.077 0.000 1.012 58 Q HN 0.811 nan 8.270 nan 0.000 0.515 59 G N -0.199 108.517 108.800 -0.140 0.000 2.141 59 G HA2 -0.232 3.728 3.960 0.000 0.000 0.231 59 G HA3 -0.232 3.728 3.960 0.000 0.000 0.231 59 G C -0.597 174.150 174.900 -0.255 0.000 0.984 59 G CA -0.524 44.450 45.100 -0.209 0.000 0.660 59 G HN 0.327 nan 8.290 nan 0.000 0.525 60 W N 1.196 122.459 121.300 -0.062 0.000 2.311 60 W HA 0.653 5.313 4.660 0.000 0.000 0.310 60 W C 0.873 177.353 176.519 -0.065 0.000 1.274 60 W CA -0.193 57.117 57.345 -0.058 0.000 1.215 60 W CB 0.845 30.267 29.460 -0.063 0.000 1.227 60 W HN 0.531 nan 8.180 nan 0.000 0.523 61 A N 2.724 125.677 122.820 0.223 0.000 2.498 61 A HA 0.189 4.509 4.320 0.000 0.000 0.239 61 A C 1.143 178.785 177.584 0.097 0.000 1.068 61 A CA 0.107 52.215 52.037 0.117 0.000 0.766 61 A CB 0.446 19.506 19.000 0.101 0.000 1.003 61 A HN 1.053 nan 8.150 nan 0.000 0.497 62 V N 0.121 120.070 119.914 0.058 0.000 2.719 62 V HA -0.034 4.086 4.120 0.000 0.000 0.252 62 V C 0.696 176.812 176.094 0.037 0.000 1.065 62 V CA 1.607 63.922 62.300 0.025 0.000 1.086 62 V CB -1.108 30.735 31.823 0.032 0.000 0.700 62 V HN 0.730 nan 8.190 nan 0.000 0.467 63 N N 1.636 120.393 118.700 0.096 0.000 3.034 63 N HA 0.495 5.235 4.740 0.000 0.000 0.265 63 N C -0.666 174.996 175.510 0.254 0.000 1.166 63 N CA 0.007 53.173 53.050 0.193 0.000 1.081 63 N CB 0.560 39.202 38.487 0.259 0.000 1.378 63 N HN 0.626 nan 8.380 nan 0.000 0.520 64 I N 2.639 123.312 120.570 0.172 0.000 2.418 64 I HA 0.443 4.613 4.170 0.000 0.000 0.287 64 I C -0.948 175.290 176.117 0.201 0.000 1.008 64 I CA -1.069 60.349 61.300 0.196 0.000 1.104 64 I CB 0.793 38.877 38.000 0.139 0.000 1.264 64 I HN 0.213 nan 8.210 nan 0.000 0.438 65 I N 4.400 125.066 120.570 0.160 0.000 2.530 65 I HA 0.583 4.753 4.170 0.000 0.000 0.297 65 I C 0.394 176.487 176.117 -0.040 0.000 1.011 65 I CA -0.425 60.896 61.300 0.036 0.000 1.107 65 I CB 1.937 39.798 38.000 -0.231 0.000 1.285 65 I HN 0.578 nan 8.210 nan 0.000 0.436 66 T N 1.973 116.475 114.554 -0.087 0.000 2.726 66 T HA 0.376 4.726 4.350 0.000 0.000 0.294 66 T C 1.338 175.948 174.700 -0.150 0.000 1.013 66 T CA -0.013 61.995 62.100 -0.152 0.000 0.996 66 T CB 1.172 69.921 68.868 -0.199 0.000 1.016 66 T HN 0.840 nan 8.240 nan 0.000 0.529 67 A N 0.146 122.904 122.820 -0.102 0.000 2.019 67 A HA -0.039 4.281 4.320 0.000 0.000 0.219 67 A C 1.723 179.301 177.584 -0.010 0.000 1.164 67 A CA 1.331 53.326 52.037 -0.071 0.000 0.644 67 A CB -0.745 18.232 19.000 -0.037 0.000 0.805 67 A HN 0.850 nan 8.150 nan 0.000 0.449 68 D N -0.930 119.451 120.400 -0.031 0.000 2.336 68 D HA 0.079 4.719 4.640 0.000 0.000 0.228 68 D C -0.264 176.049 176.300 0.022 0.000 1.120 68 D CA 0.099 54.090 54.000 -0.014 0.000 0.839 68 D CB -0.455 40.295 40.800 -0.083 0.000 0.932 68 D HN 0.616 nan 8.370 nan 0.000 0.509 69 H N -1.198 117.758 119.070 -0.190 0.000 2.862 69 H HA -0.131 4.425 4.556 0.000 0.000 0.290 69 H C -0.305 174.886 175.328 -0.229 0.000 1.211 69 H CA 0.029 55.943 56.048 -0.223 0.000 1.140 69 H CB -1.748 27.846 29.762 -0.281 0.000 1.341 69 H HN 0.023 nan 8.280 nan 0.000 0.392 70 V N 2.137 121.996 119.914 -0.092 0.000 2.406 70 V HA 0.218 4.338 4.120 0.000 0.000 0.272 70 V C 0.881 177.121 176.094 0.244 0.000 1.043 70 V CA 0.317 62.584 62.300 -0.055 0.000 0.915 70 V CB 1.652 33.456 31.823 -0.031 0.000 0.988 70 V HN 0.468 nan 8.190 nan 0.000 0.466 71 S N 5.313 121.245 115.700 0.386 0.000 2.687 71 S HA 0.521 4.991 4.470 0.000 0.000 0.283 71 S C -1.900 172.688 174.600 -0.018 0.000 1.170 71 S CA -1.537 56.791 58.200 0.212 0.000 1.008 71 S CB 1.847 65.140 63.200 0.156 0.000 1.026 71 S HN 0.429 nan 8.310 nan 0.000 0.541 72 P HA -0.099 nan 4.420 nan 0.000 0.216 72 P C 1.638 178.854 177.300 -0.140 0.000 1.150 72 P CA 0.540 63.406 63.100 -0.390 0.000 0.843 72 P CB -0.056 31.393 31.700 -0.419 0.000 0.787 73 L N -0.976 120.176 121.223 -0.117 0.000 2.042 73 L HA -0.217 4.123 4.340 0.000 0.000 0.210 73 L C 2.144 178.959 176.870 -0.092 0.000 1.076 73 L CA 2.049 56.817 54.840 -0.120 0.000 0.749 73 L CB -1.439 40.520 42.059 -0.167 0.000 0.893 73 L HN 0.049 nan 8.230 nan 0.000 0.432 74 H N -0.798 118.267 119.070 -0.007 0.000 2.319 74 H HA -0.119 4.437 4.556 0.000 0.000 0.299 74 H C 2.157 177.504 175.328 0.032 0.000 1.092 74 H CA 1.804 57.875 56.048 0.038 0.000 1.302 74 H CB 0.148 29.954 29.762 0.075 0.000 1.373 74 H HN 0.369 nan 8.280 nan 0.000 0.497 75 E N 0.355 120.644 120.200 0.148 0.000 2.047 75 E HA -0.105 4.245 4.350 0.000 0.000 0.191 75 E C 2.555 179.183 176.600 0.047 0.000 0.987 75 E CA 0.859 57.311 56.400 0.087 0.000 0.799 75 E CB -0.467 29.277 29.700 0.074 0.000 0.752 75 E HN 0.490 nan 8.360 nan 0.000 0.449 76 A N 1.129 123.966 122.820 0.028 0.000 1.917 76 A HA -0.228 4.092 4.320 0.000 0.000 0.219 76 A C 2.654 180.230 177.584 -0.014 0.000 1.182 76 A CA 1.699 53.769 52.037 0.055 0.000 0.633 76 A CB -1.043 17.963 19.000 0.010 0.000 0.819 76 A HN 0.347 nan 8.150 nan 0.000 0.448 77 C N -1.588 117.690 119.300 -0.037 0.000 2.429 77 C HA -0.054 4.406 4.460 0.000 0.000 0.277 77 C C 2.487 177.421 174.990 -0.094 0.000 1.262 77 C CA 1.069 60.043 59.018 -0.072 0.000 1.733 77 C CB -1.415 26.296 27.740 -0.049 0.000 2.010 77 C HN 0.651 nan 8.230 nan 0.000 0.483 78 L N 1.470 122.666 121.223 -0.045 0.000 2.127 78 L HA -0.012 4.328 4.340 0.000 0.000 0.211 78 L C 2.191 178.976 176.870 -0.142 0.000 1.089 78 L CA 2.213 57.019 54.840 -0.057 0.000 0.757 78 L CB -0.947 41.121 42.059 0.016 0.000 0.899 78 L HN 0.360 nan 8.230 nan 0.000 0.434 79 G N -2.404 106.261 108.800 -0.225 0.000 3.042 79 G HA2 0.293 4.253 3.960 0.000 0.000 0.212 79 G HA3 0.293 4.253 3.960 0.000 0.000 0.212 79 G C 1.114 175.558 174.900 -0.759 0.000 1.166 79 G CA 0.289 45.078 45.100 -0.518 0.000 0.767 79 G HN 0.714 nan 8.290 nan 0.000 0.546 80 G N 0.456 108.984 108.800 -0.455 0.000 2.179 80 G HA2 -0.278 3.682 3.960 0.000 0.000 0.257 80 G HA3 -0.278 3.682 3.960 0.000 0.000 0.257 80 G C 0.169 174.869 174.900 -0.332 0.000 1.010 80 G CA 0.074 44.946 45.100 -0.381 0.000 0.736 80 G HN 0.576 nan 8.290 nan 0.000 0.513 81 H N -0.080 118.925 119.070 -0.108 0.000 2.982 81 H HA 0.283 4.839 4.556 0.000 0.000 0.261 81 H C 1.618 176.893 175.328 -0.089 0.000 1.603 81 H CA -0.052 55.943 56.048 -0.089 0.000 1.398 81 H CB 0.670 30.387 29.762 -0.076 0.000 1.693 81 H HN 0.260 nan 8.280 nan 0.000 0.535 82 L N 2.281 123.502 121.223 -0.004 0.000 2.042 82 L HA -0.173 4.167 4.340 0.000 0.000 0.210 82 L C 1.967 178.826 176.870 -0.018 0.000 1.076 82 L CA 1.574 56.388 54.840 -0.044 0.000 0.749 82 L CB -0.268 41.746 42.059 -0.074 0.000 0.893 82 L HN 0.301 nan 8.230 nan 0.000 0.432 83 S N -1.839 113.864 115.700 0.004 0.000 2.406 83 S HA -0.158 4.312 4.470 0.000 0.000 0.228 83 S C 2.028 176.630 174.600 0.003 0.000 1.020 83 S CA 1.152 59.355 58.200 0.004 0.000 0.965 83 S CB -0.565 62.641 63.200 0.011 0.000 0.798 83 S HN 0.620 nan 8.310 nan 0.000 0.488 84 C N 0.944 120.249 119.300 0.008 0.000 2.429 84 C HA -0.005 4.455 4.460 0.000 0.000 0.277 84 C C 2.623 177.600 174.990 -0.022 0.000 1.262 84 C CA 0.379 59.394 59.018 -0.005 0.000 1.733 84 C CB -1.275 26.462 27.740 -0.006 0.000 2.010 84 C HN 0.401 nan 8.230 nan 0.000 0.483 85 V N 1.156 121.052 119.914 -0.031 0.000 2.287 85 V HA -0.267 3.853 4.120 0.000 0.000 0.248 85 V C 2.460 178.497 176.094 -0.094 0.000 1.053 85 V CA 1.936 64.192 62.300 -0.073 0.000 1.027 85 V CB -0.651 31.120 31.823 -0.087 0.000 0.646 85 V HN 0.574 nan 8.190 nan 0.000 0.447 86 K N -0.422 119.938 120.400 -0.067 0.000 2.032 86 K HA -0.157 4.163 4.320 0.000 0.000 0.209 86 K C 2.174 178.750 176.600 -0.040 0.000 1.048 86 K CA 1.923 58.172 56.287 -0.062 0.000 0.927 86 K CB -0.335 32.153 32.500 -0.019 0.000 0.712 86 K HN 0.413 nan 8.250 nan 0.000 0.441 87 I N 1.198 121.769 120.570 0.002 0.000 2.315 87 I HA -0.254 3.916 4.170 0.000 0.000 0.248 87 I C 1.877 178.058 176.117 0.107 0.000 1.117 87 I CA 0.976 62.319 61.300 0.071 0.000 1.404 87 I CB 0.115 38.170 38.000 0.093 0.000 1.071 87 I HN 0.150 nan 8.210 nan 0.000 0.419 88 L N 0.106 121.343 121.223 0.024 0.000 2.017 88 L HA -0.237 4.103 4.340 0.000 0.000 0.208 88 L C 2.477 179.338 176.870 -0.014 0.000 1.073 88 L CA 1.300 56.146 54.840 0.011 0.000 0.745 88 L CB -0.588 41.444 42.059 -0.045 0.000 0.894 88 L HN 0.263 nan 8.230 nan 0.000 0.432 89 L N -0.135 121.029 121.223 -0.098 0.000 2.046 89 L HA -0.247 4.093 4.340 0.000 0.000 0.208 89 L C 2.737 179.550 176.870 -0.095 0.000 1.077 89 L CA 1.353 56.091 54.840 -0.171 0.000 0.747 89 L CB -0.547 41.246 42.059 -0.443 0.000 0.896 89 L HN 0.284 nan 8.230 nan 0.000 0.432 90 K N -0.427 119.915 120.400 -0.098 0.000 2.074 90 K HA -0.215 4.105 4.320 0.000 0.000 0.209 90 K C 1.525 177.946 176.600 -0.298 0.000 1.048 90 K CA 1.428 57.607 56.287 -0.181 0.000 0.926 90 K CB -0.057 32.294 32.500 -0.248 0.000 0.713 90 K HN 0.437 nan 8.250 nan 0.000 0.444 91 H N -1.271 117.797 119.070 -0.004 0.000 2.567 91 H HA 0.139 4.695 4.556 0.000 0.000 0.294 91 H C 0.703 176.033 175.328 0.004 0.000 1.050 91 H CA 0.743 56.792 56.048 0.002 0.000 1.168 91 H CB 0.730 30.493 29.762 0.002 0.000 1.422 91 H HN 0.597 nan 8.280 nan 0.000 0.562 92 G N 0.734 109.563 108.800 0.049 0.000 2.131 92 G HA2 -0.241 3.719 3.960 0.000 0.000 0.223 92 G HA3 -0.241 3.719 3.960 0.000 0.000 0.223 92 G C 0.549 175.476 174.900 0.045 0.000 0.990 92 G CA -0.001 45.127 45.100 0.046 0.000 0.671 92 G HN 0.652 nan 8.290 nan 0.000 0.521 93 A N 0.028 122.863 122.820 0.025 0.000 2.540 93 A HA 0.488 4.808 4.320 0.000 0.000 0.239 93 A C 0.822 178.410 177.584 0.008 0.000 1.061 93 A CA 1.118 53.161 52.037 0.010 0.000 0.758 93 A CB 0.246 19.224 19.000 -0.037 0.000 0.991 93 A HN 1.049 nan 8.150 nan 0.000 0.502 94 Q N 2.392 122.214 119.800 0.036 0.000 2.271 94 Q HA 0.218 4.558 4.340 0.000 0.000 0.273 94 Q C 0.307 176.295 176.000 -0.020 0.000 1.051 94 Q CA -0.186 55.643 55.803 0.043 0.000 0.901 94 Q CB 0.609 29.406 28.738 0.098 0.000 1.174 94 Q HN 0.545 nan 8.270 nan 0.000 0.385 95 V N 3.778 123.687 119.914 -0.008 0.000 2.788 95 V HA -0.111 4.009 4.120 0.000 0.000 0.251 95 V C 0.581 176.659 176.094 -0.027 0.000 1.068 95 V CA 1.639 63.918 62.300 -0.034 0.000 1.090 95 V CB -0.289 31.535 31.823 0.002 0.000 0.710 95 V HN 0.792 nan 8.190 nan 0.000 0.467 96 N N -0.013 118.694 118.700 0.012 0.000 2.282 96 N HA 0.282 5.022 4.740 0.000 0.000 0.240 96 N C 0.732 176.283 175.510 0.068 0.000 1.182 96 N CA 0.010 53.086 53.050 0.044 0.000 0.874 96 N CB 0.734 39.256 38.487 0.058 0.000 1.126 96 N HN 0.440 nan 8.380 nan 0.000 0.516 97 G N 0.355 109.185 108.800 0.051 0.000 2.491 97 G HA2 0.322 4.282 3.960 0.000 0.000 0.242 97 G HA3 0.322 4.282 3.960 0.000 0.000 0.242 97 G C -0.291 174.752 174.900 0.238 0.000 1.266 97 G CA -0.008 45.159 45.100 0.112 0.000 0.844 97 G HN 0.016 nan 8.290 nan 0.000 0.571 98 V N 1.845 121.843 119.914 0.141 0.000 2.495 98 V HA 0.481 4.601 4.120 0.000 0.000 0.298 98 V C 0.839 176.847 176.094 -0.143 0.000 1.031 98 V CA -0.495 61.843 62.300 0.064 0.000 0.871 98 V CB 1.546 33.384 31.823 0.025 0.000 0.988 98 V HN 1.127 nan 8.190 nan 0.000 0.432 99 T N 2.036 116.426 114.554 -0.275 0.000 2.770 99 T HA 0.493 4.843 4.350 0.000 0.000 0.281 99 T C 1.458 175.828 174.700 -0.550 0.000 0.981 99 T CA 0.164 62.018 62.100 -0.410 0.000 0.955 99 T CB 1.272 69.854 68.868 -0.476 0.000 1.060 99 T HN 0.797 nan 8.240 nan 0.000 0.531 100 A N 0.079 122.598 122.820 -0.502 0.000 2.024 100 A HA -0.032 4.288 4.320 0.000 0.000 0.220 100 A C 1.669 178.829 177.584 -0.706 0.000 1.164 100 A CA 1.389 53.064 52.037 -0.602 0.000 0.643 100 A CB -0.815 17.968 19.000 -0.361 0.000 0.806 100 A HN 0.832 nan 8.150 nan 0.000 0.451 101 D N -3.067 116.963 120.400 -0.616 0.000 2.325 101 D HA 0.183 4.823 4.640 0.000 0.000 0.225 101 D C -0.197 175.858 176.300 -0.408 0.000 1.096 101 D CA 0.028 53.705 54.000 -0.539 0.000 0.844 101 D CB -0.309 40.084 40.800 -0.678 0.000 0.925 101 D HN 0.635 nan 8.370 nan 0.000 0.513 102 W N -0.423 120.676 121.300 -0.334 0.000 1.828 102 W HA -0.227 4.433 4.660 0.000 0.000 0.253 102 W C 0.173 176.610 176.519 -0.137 0.000 1.019 102 W CA -0.150 57.070 57.345 -0.207 0.000 0.447 102 W CB -2.793 26.561 29.460 -0.176 0.000 2.033 102 W HN 0.229 nan 8.180 nan 0.000 1.268 103 H N 0.595 119.597 119.070 -0.113 0.000 2.886 103 H HA 0.375 4.931 4.556 0.000 0.000 0.329 103 H C 1.150 176.576 175.328 0.163 0.000 1.044 103 H CA 0.609 56.606 56.048 -0.084 0.000 1.456 103 H CB 0.789 30.565 29.762 0.023 0.000 1.464 103 H HN -0.016 nan 8.280 nan 0.000 0.573 104 T N 0.393 115.173 114.554 0.377 0.000 2.944 104 T HA 0.128 4.478 4.350 0.000 0.000 0.284 104 T C -1.902 172.995 174.700 0.327 0.000 1.010 104 T CA -2.347 59.965 62.100 0.353 0.000 1.025 104 T CB 1.728 70.730 68.868 0.223 0.000 1.079 104 T HN 0.249 nan 8.240 nan 0.000 0.516 105 P HA -0.096 nan 4.420 nan 0.000 0.216 105 P C 1.660 178.987 177.300 0.044 0.000 1.153 105 P CA 0.440 63.509 63.100 -0.050 0.000 0.858 105 P CB -0.033 31.548 31.700 -0.198 0.000 0.789 106 L N -1.579 119.682 121.223 0.063 0.000 2.046 106 L HA -0.130 4.210 4.340 0.000 0.000 0.208 106 L C 2.246 179.180 176.870 0.107 0.000 1.077 106 L CA 1.677 56.553 54.840 0.060 0.000 0.747 106 L CB -1.431 40.663 42.059 0.058 0.000 0.896 106 L HN -0.132 nan 8.230 nan 0.000 0.432 107 F N 0.495 120.471 119.950 0.044 0.000 2.095 107 F HA -0.298 4.229 4.527 0.000 0.000 0.298 107 F C 2.225 178.017 175.800 -0.013 0.000 1.104 107 F CA 2.080 60.099 58.000 0.030 0.000 1.232 107 F CB -0.412 38.616 39.000 0.047 0.000 0.987 107 F HN 0.242 nan 8.300 nan 0.000 0.475 108 N N 0.713 119.491 118.700 0.130 0.000 2.166 108 N HA -0.139 4.601 4.740 0.000 0.000 0.186 108 N C 1.963 177.418 175.510 -0.092 0.000 1.019 108 N CA 1.415 54.471 53.050 0.009 0.000 0.856 108 N CB -0.861 37.712 38.487 0.144 0.000 0.993 108 N HN 0.441 nan 8.380 nan 0.000 0.426 109 A N 0.188 122.964 122.820 -0.074 0.000 1.933 109 A HA -0.145 4.175 4.320 0.000 0.000 0.218 109 A C 2.541 180.045 177.584 -0.133 0.000 1.175 109 A CA 1.267 53.238 52.037 -0.110 0.000 0.628 109 A CB -1.015 17.933 19.000 -0.087 0.000 0.814 109 A HN 0.439 nan 8.150 nan 0.000 0.444 110 C N -1.300 117.918 119.300 -0.137 0.000 2.440 110 C HA -0.042 4.418 4.460 0.000 0.000 0.278 110 C C 2.720 177.654 174.990 -0.095 0.000 1.295 110 C CA 0.910 59.862 59.018 -0.110 0.000 1.738 110 C CB -1.239 26.418 27.740 -0.139 0.000 1.987 110 C HN 0.468 nan 8.230 nan 0.000 0.492 111 V N 1.813 121.563 119.914 -0.273 0.000 2.287 111 V HA -0.224 3.896 4.120 0.000 0.000 0.248 111 V C 2.663 178.739 176.094 -0.030 0.000 1.053 111 V CA 2.649 64.838 62.300 -0.185 0.000 1.027 111 V CB -0.943 30.723 31.823 -0.261 0.000 0.646 111 V HN 0.767 nan 8.190 nan 0.000 0.447 112 S N -0.154 115.474 115.700 -0.119 0.000 2.436 112 S HA 0.120 4.590 4.470 0.000 0.000 0.228 112 S C 1.757 176.180 174.600 -0.295 0.000 1.014 112 S CA 1.248 59.354 58.200 -0.157 0.000 0.950 112 S CB 0.265 63.351 63.200 -0.191 0.000 0.784 112 S HN 1.368 nan 8.310 nan 0.000 0.504 113 G N 0.544 109.068 108.800 -0.460 0.000 2.157 113 G HA2 -0.254 3.706 3.960 0.000 0.000 0.248 113 G HA3 -0.254 3.706 3.960 0.000 0.000 0.248 113 G C 0.165 174.854 174.900 -0.353 0.000 0.979 113 G CA 0.352 44.951 45.100 -0.835 0.000 0.650 113 G HN 1.018 nan 8.290 nan 0.000 0.529 114 S N 0.813 116.313 115.700 -0.333 0.000 2.498 114 S HA 0.350 4.820 4.470 0.000 0.000 0.314 114 S C 1.526 175.937 174.600 -0.315 0.000 1.141 114 S CA 0.446 58.377 58.200 -0.448 0.000 1.087 114 S CB -0.559 62.404 63.200 -0.394 0.000 1.178 114 S HN 0.784 nan 8.310 nan 0.000 0.533 115 W N 3.779 125.013 121.300 -0.110 0.000 2.425 115 W HA 0.004 4.664 4.660 0.000 0.000 0.277 115 W C 1.153 177.643 176.519 -0.047 0.000 1.231 115 W CA 0.869 58.174 57.345 -0.067 0.000 1.248 115 W CB -0.486 28.949 29.460 -0.043 0.000 1.117 115 W HN 0.463 nan 8.180 nan 0.000 0.568 116 D N 1.099 121.172 120.400 -0.546 0.000 2.104 116 D HA -0.192 4.448 4.640 0.000 0.000 0.194 116 D C 2.161 178.369 176.300 -0.154 0.000 0.994 116 D CA 2.145 55.974 54.000 -0.285 0.000 0.830 116 D CB -0.709 39.859 40.800 -0.387 0.000 0.959 116 D HN 0.288 nan 8.370 nan 0.000 0.452 117 C N 0.416 119.598 119.300 -0.197 0.000 2.446 117 C HA -0.065 4.395 4.460 0.000 0.000 0.277 117 C C 2.982 177.916 174.990 -0.092 0.000 1.275 117 C CA 0.055 58.991 59.018 -0.136 0.000 1.727 117 C CB -0.793 26.852 27.740 -0.157 0.000 2.010 117 C HN 0.163 nan 8.230 nan 0.000 0.486 118 V N 2.074 121.944 119.914 -0.073 0.000 2.255 118 V HA -0.232 3.888 4.120 0.000 0.000 0.247 118 V C 2.218 178.278 176.094 -0.057 0.000 1.051 118 V CA 2.210 64.484 62.300 -0.042 0.000 1.018 118 V CB -0.720 31.111 31.823 0.013 0.000 0.641 118 V HN 0.528 nan 8.190 nan 0.000 0.445 119 N N 0.017 118.714 118.700 -0.005 0.000 2.104 119 N HA -0.158 4.582 4.740 0.000 0.000 0.190 119 N C 1.644 177.132 175.510 -0.036 0.000 1.024 119 N CA 1.393 54.442 53.050 -0.001 0.000 0.853 119 N CB -0.551 38.000 38.487 0.106 0.000 1.008 119 N HN 0.392 nan 8.380 nan 0.000 0.424 120 L N 1.112 122.328 121.223 -0.011 0.000 2.056 120 L HA 0.012 4.352 4.340 0.000 0.000 0.207 120 L C 2.003 178.902 176.870 0.047 0.000 1.078 120 L CA 1.216 56.078 54.840 0.037 0.000 0.749 120 L CB -0.675 41.387 42.059 0.005 0.000 0.901 120 L HN 0.087 nan 8.230 nan 0.000 0.433 121 L N -1.239 119.958 121.223 -0.042 0.000 2.017 121 L HA -0.251 4.089 4.340 0.000 0.000 0.208 121 L C 2.531 179.354 176.870 -0.079 0.000 1.073 121 L CA 1.419 56.227 54.840 -0.053 0.000 0.745 121 L CB -0.633 41.381 42.059 -0.075 0.000 0.894 121 L HN 0.288 nan 8.230 nan 0.000 0.432 122 L N -0.875 120.208 121.223 -0.234 0.000 2.046 122 L HA -0.243 4.097 4.340 0.000 0.000 0.208 122 L C 2.695 179.329 176.870 -0.393 0.000 1.077 122 L CA 1.221 55.750 54.840 -0.519 0.000 0.747 122 L CB -0.531 40.832 42.059 -1.159 0.000 0.896 122 L HN 0.334 nan 8.230 nan 0.000 0.432 123 Q N -0.754 118.931 119.800 -0.193 0.000 2.181 123 Q HA -0.200 4.140 4.340 0.000 0.000 0.205 123 Q C 1.397 177.381 176.000 -0.027 0.000 0.980 123 Q CA 1.109 56.916 55.803 0.006 0.000 0.862 123 Q CB -0.042 28.729 28.738 0.055 0.000 0.905 123 Q HN 0.608 nan 8.270 nan 0.000 0.429 124 H N -1.286 117.757 119.070 -0.046 0.000 2.567 124 H HA 0.124 4.680 4.556 0.000 0.000 0.294 124 H C 0.778 176.095 175.328 -0.018 0.000 1.050 124 H CA 0.491 56.525 56.048 -0.024 0.000 1.168 124 H CB 0.419 30.163 29.762 -0.031 0.000 1.422 124 H HN 0.453 nan 8.280 nan 0.000 0.562 125 G N 1.153 109.983 108.800 0.050 0.000 2.160 125 G HA2 -0.302 3.658 3.960 0.000 0.000 0.251 125 G HA3 -0.302 3.658 3.960 0.000 0.000 0.251 125 G C 0.551 175.470 174.900 0.031 0.000 1.008 125 G CA 0.227 45.353 45.100 0.043 0.000 0.724 125 G HN 0.640 nan 8.290 nan 0.000 0.514 126 A N 0.196 123.018 122.820 0.004 0.000 2.546 126 A HA 0.563 4.883 4.320 0.000 0.000 0.243 126 A C 1.090 178.678 177.584 0.008 0.000 1.063 126 A CA 0.956 52.993 52.037 0.001 0.000 0.757 126 A CB 0.268 19.253 19.000 -0.025 0.000 0.991 126 A HN 1.320 nan 8.150 nan 0.000 0.503 127 S N 1.698 117.417 115.700 0.032 0.000 2.515 127 S HA 0.179 4.649 4.470 0.000 0.000 0.285 127 S C 1.754 176.379 174.600 0.041 0.000 1.265 127 S CA -0.102 58.122 58.200 0.041 0.000 1.079 127 S CB 0.763 63.992 63.200 0.049 0.000 0.877 127 S HN 1.132 nan 8.310 nan 0.000 0.493 128 V N 1.332 121.271 119.914 0.042 0.000 2.407 128 V HA -0.104 4.016 4.120 0.000 0.000 0.248 128 V C 0.893 177.015 176.094 0.047 0.000 1.055 128 V CA 1.335 63.663 62.300 0.046 0.000 1.049 128 V CB -0.624 31.236 31.823 0.062 0.000 0.662 128 V HN 0.709 nan 8.190 nan 0.000 0.455 129 Q N 1.012 120.826 119.800 0.023 0.000 2.523 129 Q HA 0.502 4.843 4.340 0.000 0.000 0.251 129 Q C -2.768 173.248 176.000 0.028 0.000 1.033 129 Q CA -2.288 53.516 55.803 0.003 0.000 0.746 129 Q CB 1.320 29.988 28.738 -0.117 0.000 1.189 129 Q HN 0.384 nan 8.270 nan 0.000 0.508 130 P HA -0.062 nan 4.420 nan 0.000 0.269 130 P C 0.182 177.515 177.300 0.054 0.000 1.217 130 P CA 0.097 63.243 63.100 0.077 0.000 0.783 130 P CB 0.749 32.516 31.700 0.112 0.000 0.898 131 E N 0.008 120.238 120.200 0.050 0.000 2.153 131 E HA -0.121 4.229 4.350 0.000 0.000 0.194 131 E C 0.455 177.030 176.600 -0.043 0.000 0.988 131 E CA 0.706 57.117 56.400 0.017 0.000 0.811 131 E CB -0.153 29.565 29.700 0.030 0.000 0.746 131 E HN 0.229 nan 8.360 nan 0.000 0.466 132 S N 1.752 117.416 115.700 -0.060 0.000 2.416 132 S HA 0.019 4.489 4.470 0.000 0.000 0.287 132 S C 0.465 174.967 174.600 -0.164 0.000 1.139 132 S CA -0.370 57.681 58.200 -0.248 0.000 1.058 132 S CB 0.812 63.761 63.200 -0.418 0.000 0.967 132 S HN 0.364 nan 8.310 nan 0.000 0.495 133 D N 4.969 125.265 120.400 -0.173 0.000 2.390 133 D HA -0.090 4.550 4.640 0.000 0.000 0.235 133 D C 1.135 177.331 176.300 -0.173 0.000 1.040 133 D CA 0.339 54.267 54.000 -0.120 0.000 0.923 133 D CB -0.146 40.582 40.800 -0.120 0.000 0.886 133 D HN 0.597 nan 8.370 nan 0.000 0.532 134 L N -0.482 120.593 121.223 -0.247 0.000 2.509 134 L HA 0.283 4.623 4.340 0.000 0.000 0.222 134 L C 1.136 177.929 176.870 -0.129 0.000 1.123 134 L CA 0.334 55.040 54.840 -0.224 0.000 0.856 134 L CB 0.189 41.987 42.059 -0.434 0.000 0.985 134 L HN 0.070 nan 8.230 nan 0.000 0.456 135 A N -0.330 122.412 122.820 -0.129 0.000 3.300 135 A HA 0.361 4.681 4.320 0.000 0.000 0.300 135 A C -0.190 177.436 177.584 0.070 0.000 1.099 135 A CA -0.285 51.576 52.037 -0.294 0.000 0.846 135 A CB 0.483 19.073 19.000 -0.684 0.000 1.255 135 A HN -0.033 nan 8.150 nan 0.000 0.519 136 S N 1.981 117.833 115.700 0.254 0.000 2.448 136 S HA 0.423 4.893 4.470 0.000 0.000 0.279 136 S C -1.333 173.558 174.600 0.484 0.000 1.195 136 S CA -1.230 57.182 58.200 0.353 0.000 1.051 136 S CB 0.652 64.053 63.200 0.335 0.000 0.948 136 S HN 0.363 nan 8.310 nan 0.000 0.493 137 P HA -0.089 nan 4.420 nan 0.000 0.215 137 P C 1.464 178.867 177.300 0.171 0.000 1.157 137 P CA 0.808 64.060 63.100 0.254 0.000 0.868 137 P CB 0.066 31.877 31.700 0.184 0.000 0.788 138 I N -1.816 118.866 120.570 0.187 0.000 2.286 138 I HA -0.285 3.885 4.170 0.000 0.000 0.248 138 I C 2.030 178.177 176.117 0.050 0.000 1.115 138 I CA 1.669 63.027 61.300 0.096 0.000 1.392 138 I CB -0.192 37.844 38.000 0.060 0.000 1.065 138 I HN -0.013 nan 8.210 nan 0.000 0.418 139 H N -0.056 119.092 119.070 0.129 0.000 2.326 139 H HA -0.197 4.359 4.556 0.000 0.000 0.301 139 H C 2.074 177.446 175.328 0.073 0.000 1.081 139 H CA 1.809 57.923 56.048 0.110 0.000 1.334 139 H CB -0.055 29.789 29.762 0.138 0.000 1.385 139 H HN 0.308 nan 8.280 nan 0.000 0.504 140 E N 0.657 120.974 120.200 0.196 0.000 2.051 140 E HA -0.124 4.226 4.350 0.000 0.000 0.192 140 E C 2.309 178.882 176.600 -0.044 0.000 0.991 140 E CA 1.166 57.583 56.400 0.028 0.000 0.799 140 E CB -0.332 29.231 29.700 -0.227 0.000 0.748 140 E HN 0.421 nan 8.360 nan 0.000 0.449 141 A N 0.906 123.720 122.820 -0.011 0.000 1.883 141 A HA -0.138 4.182 4.320 0.000 0.000 0.217 141 A C 2.470 180.033 177.584 -0.034 0.000 1.186 141 A CA 2.426 54.479 52.037 0.027 0.000 0.624 141 A CB -1.202 17.841 19.000 0.073 0.000 0.822 141 A HN 0.406 nan 8.150 nan 0.000 0.444 142 A N 0.248 123.053 122.820 -0.025 0.000 1.877 142 A HA -0.184 4.136 4.320 0.000 0.000 0.216 142 A C 2.271 179.818 177.584 -0.062 0.000 1.186 142 A CA 1.850 53.859 52.037 -0.047 0.000 0.620 142 A CB -0.548 18.417 19.000 -0.059 0.000 0.822 142 A HN 0.675 nan 8.150 nan 0.000 0.443 143 R N -0.535 119.942 120.500 -0.038 0.000 2.189 143 R HA -0.027 4.313 4.340 0.000 0.000 0.223 143 R C 1.647 177.882 176.300 -0.108 0.000 1.092 143 R CA 1.464 57.541 56.100 -0.037 0.000 0.989 143 R CB -0.264 30.051 30.300 0.025 0.000 0.876 143 R HN 0.446 nan 8.270 nan 0.000 0.457 144 R N -0.361 120.012 120.500 -0.212 0.000 2.317 144 R HA 0.114 4.454 4.340 0.000 0.000 0.208 144 R C 0.598 176.629 176.300 -0.449 0.000 0.914 144 R CA 0.532 56.397 56.100 -0.392 0.000 1.060 144 R CB 0.617 30.518 30.300 -0.665 0.000 1.015 144 R HN 0.546 nan 8.270 nan 0.000 0.498 145 G N 1.288 109.929 108.800 -0.265 0.000 2.147 145 G HA2 -0.300 3.660 3.960 0.000 0.000 0.244 145 G HA3 -0.300 3.660 3.960 0.000 0.000 0.244 145 G C -0.420 174.445 174.900 -0.058 0.000 1.005 145 G CA -0.010 45.004 45.100 -0.144 0.000 0.713 145 G HN 0.573 nan 8.290 nan 0.000 0.515 146 H N 0.404 119.471 119.070 -0.004 0.000 2.982 146 H HA 0.329 4.885 4.556 0.000 0.000 0.261 146 H C 1.914 177.241 175.328 -0.001 0.000 1.603 146 H CA -0.254 55.804 56.048 0.016 0.000 1.398 146 H CB 0.652 30.433 29.762 0.032 0.000 1.693 146 H HN 0.351 nan 8.280 nan 0.000 0.535 147 V N 0.249 120.210 119.914 0.077 0.000 2.453 147 V HA -0.166 3.954 4.120 0.000 0.000 0.247 147 V C 2.051 178.132 176.094 -0.022 0.000 1.048 147 V CA 1.451 63.751 62.300 0.001 0.000 1.049 147 V CB -0.006 31.792 31.823 -0.042 0.000 0.672 147 V HN 0.452 nan 8.190 nan 0.000 0.457 148 E N 0.309 120.468 120.200 -0.069 0.000 2.110 148 E HA -0.149 4.201 4.350 0.000 0.000 0.193 148 E C 2.024 178.643 176.600 0.033 0.000 0.988 148 E CA 2.063 58.381 56.400 -0.137 0.000 0.804 148 E CB -0.839 28.573 29.700 -0.479 0.000 0.745 148 E HN 0.745 nan 8.360 nan 0.000 0.458 149 C N -0.905 118.470 119.300 0.124 0.000 2.432 149 C HA -0.070 4.390 4.460 0.000 0.000 0.277 149 C C 2.633 177.676 174.990 0.089 0.000 1.249 149 C CA 0.689 59.789 59.018 0.137 0.000 1.725 149 C CB -0.874 26.951 27.740 0.140 0.000 2.028 149 C HN 0.266 nan 8.230 nan 0.000 0.477 150 V N 2.142 122.096 119.914 0.067 0.000 2.287 150 V HA -0.244 3.876 4.120 0.000 0.000 0.248 150 V C 2.211 178.325 176.094 0.034 0.000 1.053 150 V CA 2.205 64.527 62.300 0.037 0.000 1.027 150 V CB -0.773 31.055 31.823 0.009 0.000 0.646 150 V HN 0.529 nan 8.190 nan 0.000 0.447 151 N N 0.411 119.123 118.700 0.020 0.000 2.069 151 N HA -0.150 4.590 4.740 0.000 0.000 0.191 151 N C 2.093 177.640 175.510 0.062 0.000 1.031 151 N CA 1.949 55.010 53.050 0.018 0.000 0.852 151 N CB -0.555 37.921 38.487 -0.018 0.000 1.018 151 N HN 0.447 nan 8.380 nan 0.000 0.423 152 S N 1.034 116.790 115.700 0.094 0.000 2.368 152 S HA 0.025 4.495 4.470 0.000 0.000 0.224 152 S C 2.161 176.880 174.600 0.199 0.000 1.029 152 S CA 0.599 58.898 58.200 0.165 0.000 0.988 152 S CB -0.264 63.033 63.200 0.162 0.000 0.838 152 S HN 0.237 nan 8.310 nan 0.000 0.462 153 L N 0.971 122.270 121.223 0.128 0.000 2.046 153 L HA -0.113 4.228 4.340 0.000 0.000 0.208 153 L C 2.229 179.175 176.870 0.127 0.000 1.077 153 L CA 1.188 56.100 54.840 0.120 0.000 0.747 153 L CB -0.637 41.469 42.059 0.079 0.000 0.896 153 L HN 0.282 nan 8.230 nan 0.000 0.432 154 I N -0.032 120.590 120.570 0.087 0.000 2.179 154 I HA -0.286 3.884 4.170 0.000 0.000 0.242 154 I C 2.811 178.963 176.117 0.059 0.000 1.088 154 I CA 1.169 62.504 61.300 0.058 0.000 1.357 154 I CB -0.510 37.507 38.000 0.029 0.000 1.051 154 I HN 0.202 nan 8.210 nan 0.000 0.409 155 A N -0.039 122.824 122.820 0.070 0.000 1.986 155 A HA -0.231 4.089 4.320 0.000 0.000 0.220 155 A C 1.669 179.214 177.584 -0.067 0.000 1.171 155 A CA 1.613 53.652 52.037 0.003 0.000 0.640 155 A CB -0.881 18.128 19.000 0.014 0.000 0.811 155 A HN 0.525 nan 8.150 nan 0.000 0.451 156 Y N -0.755 119.555 120.300 0.016 0.000 2.645 156 Y HA 0.392 4.942 4.550 0.000 0.000 0.307 156 Y C 1.628 177.534 175.900 0.011 0.000 1.151 156 Y CA 0.237 58.346 58.100 0.016 0.000 1.291 156 Y CB 0.015 38.489 38.460 0.024 0.000 1.135 156 Y HN 0.431 nan 8.280 nan 0.000 0.523 157 G N -0.884 107.970 108.800 0.090 0.000 2.176 157 G HA2 -0.230 3.730 3.960 0.000 0.000 0.232 157 G HA3 -0.230 3.730 3.960 0.000 0.000 0.232 157 G C 0.748 175.674 174.900 0.044 0.000 0.986 157 G CA -0.261 44.871 45.100 0.054 0.000 0.643 157 G HN 0.738 nan 8.290 nan 0.000 0.522 158 G N -0.004 108.831 108.800 0.059 0.000 2.432 158 G HA2 0.373 4.333 3.960 0.000 0.000 0.239 158 G HA3 0.373 4.333 3.960 0.000 0.000 0.239 158 G C 0.071 174.981 174.900 0.017 0.000 1.291 158 G CA 0.495 45.614 45.100 0.031 0.000 0.863 158 G HN 0.590 nan 8.290 nan 0.000 0.560 159 N N 1.905 120.605 118.700 -0.000 0.000 2.420 159 N HA 0.072 4.812 4.740 0.000 0.000 0.249 159 N C 1.299 176.837 175.510 0.046 0.000 1.033 159 N CA -0.669 52.395 53.050 0.023 0.000 0.944 159 N CB 0.923 39.428 38.487 0.030 0.000 1.113 159 N HN 0.401 nan 8.380 nan 0.000 0.502 160 I N 1.840 122.426 120.570 0.026 0.000 2.454 160 I HA -0.168 4.002 4.170 0.000 0.000 0.254 160 I C 0.010 176.133 176.117 0.010 0.000 1.156 160 I CA 1.224 62.528 61.300 0.006 0.000 1.433 160 I CB 0.295 38.291 38.000 -0.005 0.000 1.082 160 I HN 0.472 nan 8.210 nan 0.000 0.432 161 D N -0.796 119.631 120.400 0.045 0.000 2.388 161 D HA 0.019 4.659 4.640 0.000 0.000 0.221 161 D C 0.070 176.434 176.300 0.107 0.000 1.133 161 D CA -0.047 53.985 54.000 0.053 0.000 0.831 161 D CB -0.283 40.544 40.800 0.045 0.000 0.962 161 D HN 0.324 nan 8.370 nan 0.000 0.502 162 H N 2.042 121.130 119.070 0.031 0.000 3.107 162 H HA 0.054 4.610 4.556 0.000 0.000 0.301 162 H C -0.062 175.370 175.328 0.174 0.000 0.981 162 H CA 0.517 56.625 56.048 0.100 0.000 1.443 162 H CB 0.344 30.197 29.762 0.152 0.000 1.479 162 H HN -0.246 nan 8.280 nan 0.000 0.564 163 K N 6.442 126.747 120.400 -0.159 0.000 2.293 163 K HA 0.335 4.655 4.320 0.000 0.000 0.267 163 K C -0.823 175.580 176.600 -0.330 0.000 1.010 163 K CA -0.625 55.569 56.287 -0.156 0.000 0.875 163 K CB 0.653 33.099 32.500 -0.089 0.000 1.106 163 K HN 0.617 nan 8.250 nan 0.000 0.450 164 I N 2.559 122.942 120.570 -0.311 0.000 2.412 164 I HA 0.118 4.288 4.170 0.000 0.000 0.296 164 I C 0.165 176.131 176.117 -0.251 0.000 0.987 164 I CA -0.673 60.417 61.300 -0.351 0.000 1.180 164 I CB 2.055 39.770 38.000 -0.476 0.000 1.340 164 I HN 0.571 nan 8.210 nan 0.000 0.455 165 S N 5.581 121.143 115.700 -0.230 0.000 2.575 165 S HA -0.050 4.420 4.470 0.000 0.000 0.295 165 S C 0.597 175.077 174.600 -0.200 0.000 1.267 165 S CA 0.275 58.306 58.200 -0.282 0.000 1.074 165 S CB -0.233 62.830 63.200 -0.228 0.000 0.829 165 S HN 0.752 nan 8.310 nan 0.000 0.497 166 H N -0.482 118.512 119.070 -0.128 0.000 3.047 166 H HA -0.163 4.393 4.556 0.000 0.000 0.263 166 H C 0.245 175.515 175.328 -0.097 0.000 1.168 166 H CA 1.106 57.092 56.048 -0.104 0.000 1.152 166 H CB -1.358 28.355 29.762 -0.081 0.000 1.278 166 H HN 0.523 nan 8.280 nan 0.000 0.339 167 L N -1.472 119.711 121.223 -0.067 0.000 2.658 167 L HA 0.525 4.865 4.340 0.000 0.000 0.201 167 L C 1.401 178.232 176.870 -0.065 0.000 1.050 167 L CA 1.955 56.770 54.840 -0.042 0.000 0.893 167 L CB 0.714 42.713 42.059 -0.100 0.000 1.503 167 L HN 0.604 nan 8.230 nan 0.000 0.485 168 G N -0.535 108.182 108.800 -0.138 0.000 2.447 168 G HA2 -0.029 3.931 3.960 0.000 0.000 0.220 168 G HA3 -0.029 3.931 3.960 0.000 0.000 0.220 168 G C -0.359 174.610 174.900 0.116 0.000 1.261 168 G CA -0.205 44.807 45.100 -0.147 0.000 1.000 168 G HN 0.591 nan 8.290 nan 0.000 0.515 169 T N -1.021 113.612 114.554 0.131 0.000 2.847 169 T HA 0.654 5.004 4.350 0.000 0.000 0.279 169 T C -1.269 173.465 174.700 0.057 0.000 0.984 169 T CA -0.633 61.544 62.100 0.128 0.000 0.988 169 T CB 1.934 70.841 68.868 0.066 0.000 1.040 169 T HN 0.311 nan 8.240 nan 0.000 0.528 170 P HA -0.082 nan 4.420 nan 0.000 0.215 170 P C 1.744 179.018 177.300 -0.044 0.000 1.153 170 P CA 0.342 63.301 63.100 -0.234 0.000 0.853 170 P CB -0.086 31.449 31.700 -0.275 0.000 0.788 171 L N -1.266 119.947 121.223 -0.017 0.000 1.990 171 L HA -0.223 4.117 4.340 0.000 0.000 0.213 171 L C 2.373 179.274 176.870 0.053 0.000 1.072 171 L CA 1.915 56.758 54.840 0.006 0.000 0.755 171 L CB -1.685 40.381 42.059 0.011 0.000 0.889 171 L HN -0.071 nan 8.230 nan 0.000 0.432 172 Y N -0.548 119.751 120.300 -0.002 0.000 2.128 172 Y HA -0.280 4.270 4.550 -0.000 0.000 0.284 172 Y C 2.327 178.243 175.900 0.026 0.000 1.154 172 Y CA 2.152 60.264 58.100 0.021 0.000 1.149 172 Y CB -0.203 38.278 38.460 0.036 0.000 0.976 172 Y HN 0.210 nan 8.280 nan 0.000 0.505 173 L N -0.863 120.478 121.223 0.196 0.000 2.056 173 L HA -0.202 4.138 4.340 0.000 0.000 0.207 173 L C 2.759 179.631 176.870 0.003 0.000 1.078 173 L CA 1.005 55.916 54.840 0.119 0.000 0.749 173 L CB -0.968 41.197 42.059 0.176 0.000 0.901 173 L HN 0.335 nan 8.230 nan 0.000 0.433 174 A N -0.619 122.191 122.820 -0.016 0.000 1.883 174 A HA -0.244 4.076 4.320 0.000 0.000 0.217 174 A C 2.433 179.973 177.584 -0.073 0.000 1.186 174 A CA 1.929 53.936 52.037 -0.049 0.000 0.624 174 A CB -1.172 17.795 19.000 -0.055 0.000 0.822 174 A HN 0.524 nan 8.150 nan 0.000 0.444 175 C N -0.982 118.258 119.300 -0.101 0.000 2.413 175 C HA -0.113 4.347 4.460 0.000 0.000 0.277 175 C C 2.692 177.591 174.990 -0.151 0.000 1.228 175 C CA 1.314 60.254 59.018 -0.130 0.000 1.731 175 C CB -1.233 26.402 27.740 -0.175 0.000 2.042 175 C HN 0.789 nan 8.230 nan 0.000 0.468 176 E N 0.674 120.747 120.200 -0.212 0.000 2.153 176 E HA -0.157 4.193 4.350 0.000 0.000 0.194 176 E C 1.274 177.824 176.600 -0.083 0.000 0.988 176 E CA 0.956 57.249 56.400 -0.178 0.000 0.811 176 E CB -0.129 29.456 29.700 -0.193 0.000 0.746 176 E HN 0.660 nan 8.360 nan 0.000 0.466 177 N N 0.431 119.092 118.700 -0.064 0.000 2.268 177 N HA -0.016 4.724 4.740 0.000 0.000 0.204 177 N C -0.516 174.967 175.510 -0.046 0.000 1.124 177 N CA 0.124 53.149 53.050 -0.043 0.000 0.838 177 N CB 0.858 39.325 38.487 -0.034 0.000 0.994 177 N HN 0.118 nan 8.380 nan 0.000 0.489 178 Q N 0.189 119.957 119.800 -0.053 0.000 2.487 178 Q HA -0.159 4.181 4.340 0.000 0.000 0.279 178 Q C -0.677 175.297 176.000 -0.043 0.000 1.228 178 Q CA 0.733 56.509 55.803 -0.045 0.000 0.873 178 Q CB -1.715 27.003 28.738 -0.033 0.000 1.260 178 Q HN 0.469 nan 8.270 nan 0.000 0.471 179 Q N 0.369 120.138 119.800 -0.052 0.000 3.006 179 Q HA 0.162 4.502 4.340 0.000 0.000 0.260 179 Q C 1.360 177.330 176.000 -0.049 0.000 1.356 179 Q CA -0.028 55.743 55.803 -0.052 0.000 1.070 179 Q CB 0.491 29.190 28.738 -0.064 0.000 1.507 179 Q HN 0.321 nan 8.270 nan 0.000 0.568 180 R N 1.281 121.758 120.500 -0.039 0.000 2.083 180 R HA -0.184 4.156 4.340 0.000 0.000 0.237 180 R C 1.617 177.894 176.300 -0.039 0.000 1.137 180 R CA 1.664 57.743 56.100 -0.035 0.000 0.951 180 R CB 0.101 30.387 30.300 -0.023 0.000 0.851 180 R HN 0.451 nan 8.270 nan 0.000 0.434 181 A N 0.414 123.214 122.820 -0.034 0.000 1.908 181 A HA -0.222 4.098 4.320 0.000 0.000 0.218 181 A C 2.547 180.101 177.584 -0.051 0.000 1.181 181 A CA 1.636 53.651 52.037 -0.035 0.000 0.627 181 A CB -1.223 17.761 19.000 -0.027 0.000 0.818 181 A HN 0.657 nan 8.150 nan 0.000 0.445 182 C N -1.076 118.193 119.300 -0.053 0.000 2.440 182 C HA -0.020 4.440 4.460 0.000 0.000 0.278 182 C C 2.703 177.643 174.990 -0.083 0.000 1.295 182 C CA 1.222 60.202 59.018 -0.063 0.000 1.738 182 C CB -1.351 26.354 27.740 -0.059 0.000 1.987 182 C HN 0.412 nan 8.230 nan 0.000 0.492 183 V N 1.226 121.089 119.914 -0.085 0.000 2.343 183 V HA -0.222 3.898 4.120 0.000 0.000 0.247 183 V C 2.600 178.593 176.094 -0.168 0.000 1.051 183 V CA 2.379 64.614 62.300 -0.109 0.000 1.036 183 V CB -0.823 30.948 31.823 -0.086 0.000 0.654 183 V HN 0.616 nan 8.190 nan 0.000 0.451 184 K N 0.368 120.686 120.400 -0.136 0.000 2.032 184 K HA -0.300 4.020 4.320 0.000 0.000 0.209 184 K C 2.250 178.723 176.600 -0.213 0.000 1.048 184 K CA 2.142 58.328 56.287 -0.168 0.000 0.927 184 K CB -0.153 32.313 32.500 -0.058 0.000 0.712 184 K HN 0.269 nan 8.250 nan 0.000 0.441 185 K N 0.965 121.283 120.400 -0.136 0.000 2.057 185 K HA -0.062 4.258 4.320 0.000 0.000 0.206 185 K C 1.972 178.486 176.600 -0.143 0.000 1.050 185 K CA 1.253 57.471 56.287 -0.114 0.000 0.935 185 K CB -0.238 32.215 32.500 -0.078 0.000 0.715 185 K HN 0.195 nan 8.250 nan 0.000 0.439 186 L N 0.176 121.307 121.223 -0.153 0.000 2.046 186 L HA -0.172 4.168 4.340 0.000 0.000 0.208 186 L C 2.285 179.026 176.870 -0.214 0.000 1.077 186 L CA 1.138 55.890 54.840 -0.146 0.000 0.747 186 L CB -0.395 41.592 42.059 -0.120 0.000 0.896 186 L HN 0.174 nan 8.230 nan 0.000 0.432 187 L N -0.748 120.245 121.223 -0.383 0.000 2.056 187 L HA -0.178 4.162 4.340 0.000 0.000 0.207 187 L C 2.470 178.992 176.870 -0.580 0.000 1.078 187 L CA 1.138 55.587 54.840 -0.651 0.000 0.749 187 L CB -0.430 40.866 42.059 -1.271 0.000 0.901 187 L HN 0.246 nan 8.230 nan 0.000 0.433 188 E N -0.245 119.689 120.200 -0.444 0.000 2.153 188 E HA -0.161 4.189 4.350 0.000 0.000 0.194 188 E C 1.912 178.499 176.600 -0.023 0.000 0.988 188 E CA 1.306 57.656 56.400 -0.083 0.000 0.811 188 E CB 0.040 29.728 29.700 -0.020 0.000 0.746 188 E HN 0.326 nan 8.360 nan 0.000 0.466 189 S N -0.853 114.806 115.700 -0.069 0.000 2.650 189 S HA 0.136 4.606 4.470 0.000 0.000 0.219 189 S C 1.147 175.734 174.600 -0.022 0.000 0.960 189 S CA 0.500 58.679 58.200 -0.035 0.000 0.925 189 S CB 0.724 63.898 63.200 -0.043 0.000 0.775 189 S HN 0.504 nan 8.310 nan 0.000 0.525 190 G N 1.206 109.993 108.800 -0.022 0.000 2.157 190 G HA2 -0.161 3.799 3.960 0.000 0.000 0.239 190 G HA3 -0.161 3.799 3.960 0.000 0.000 0.239 190 G C 0.193 175.090 174.900 -0.005 0.000 0.982 190 G CA -0.255 44.849 45.100 0.007 0.000 0.650 190 G HN 0.847 nan 8.290 nan 0.000 0.527 191 A N 0.301 123.097 122.820 -0.039 0.000 2.565 191 A HA 0.403 4.723 4.320 0.000 0.000 0.237 191 A C 0.674 178.254 177.584 -0.006 0.000 1.053 191 A CA 0.744 52.763 52.037 -0.030 0.000 0.755 191 A CB 0.243 19.208 19.000 -0.059 0.000 0.980 191 A HN 0.479 nan 8.150 nan 0.000 0.506 192 D N 2.618 123.025 120.400 0.013 0.000 2.368 192 D HA -0.013 4.627 4.640 0.000 0.000 0.268 192 D C 1.212 177.534 176.300 0.036 0.000 1.298 192 D CA 0.345 54.362 54.000 0.030 0.000 0.938 192 D CB 0.804 41.623 40.800 0.032 0.000 1.101 192 D HN 0.269 nan 8.370 nan 0.000 0.509 193 V N 4.366 124.309 119.914 0.049 0.000 2.720 193 V HA -0.218 3.902 4.120 0.000 0.000 0.256 193 V C 1.294 177.432 176.094 0.074 0.000 1.082 193 V CA 1.833 64.169 62.300 0.060 0.000 1.101 193 V CB -0.341 31.542 31.823 0.099 0.000 0.693 193 V HN 0.507 nan 8.190 nan 0.000 0.479 194 N N -1.005 117.738 118.700 0.071 0.000 2.236 194 N HA 0.111 4.851 4.740 0.000 0.000 0.196 194 N C -0.081 175.476 175.510 0.079 0.000 1.114 194 N CA -0.186 52.912 53.050 0.080 0.000 0.859 194 N CB 0.317 38.845 38.487 0.068 0.000 0.982 194 N HN 0.375 nan 8.380 nan 0.000 0.493 195 Q N 0.316 120.158 119.800 0.069 0.000 2.314 195 Q HA 0.357 4.697 4.340 0.000 0.000 0.259 195 Q C 0.331 176.378 176.000 0.078 0.000 0.951 195 Q CA -0.230 55.605 55.803 0.053 0.000 0.909 195 Q CB 1.919 30.676 28.738 0.032 0.000 1.236 195 Q HN 0.276 nan 8.270 nan 0.000 0.444 196 G N 2.121 110.951 108.800 0.049 0.000 2.851 196 G HA2 0.300 4.260 3.960 0.000 0.000 0.208 196 G HA3 0.300 4.260 3.960 0.000 0.000 0.208 196 G C -0.779 173.911 174.900 -0.350 0.000 1.894 196 G CA -0.135 45.002 45.100 0.061 0.000 0.732 196 G HN 0.377 nan 8.290 nan 0.000 0.802 197 K N -0.040 119.995 120.400 -0.609 0.000 2.601 197 K HA 0.492 4.812 4.320 0.000 0.000 0.249 197 K C 0.533 176.917 176.600 -0.360 0.000 0.966 197 K CA 0.278 56.187 56.287 -0.631 0.000 0.827 197 K CB 0.979 32.808 32.500 -1.119 0.000 1.178 197 K HN 1.135 nan 8.250 nan 0.000 0.437 198 G N 3.420 112.065 108.800 -0.259 0.000 2.611 198 G HA2 -0.389 3.571 3.960 0.000 0.000 0.301 198 G HA3 -0.389 3.571 3.960 0.000 0.000 0.301 198 G C 0.338 175.149 174.900 -0.147 0.000 1.233 198 G CA 0.574 45.561 45.100 -0.190 0.000 0.993 198 G HN 0.713 nan 8.290 nan 0.000 0.553 199 Q N 0.525 120.245 119.800 -0.134 0.000 2.320 199 Q HA 0.231 4.571 4.340 0.000 0.000 0.201 199 Q C 0.064 175.957 176.000 -0.180 0.000 0.910 199 Q CA 0.353 56.080 55.803 -0.126 0.000 0.946 199 Q CB 0.472 29.137 28.738 -0.121 0.000 1.062 199 Q HN 0.464 nan 8.270 nan 0.000 0.503 200 D N 1.806 122.117 120.400 -0.150 0.000 2.453 200 D HA 0.034 4.674 4.640 0.000 0.000 0.223 200 D C -0.168 176.203 176.300 0.118 0.000 1.183 200 D CA -0.140 53.810 54.000 -0.083 0.000 0.933 200 D CB 0.455 41.260 40.800 0.008 0.000 1.038 200 D HN 0.105 nan 8.370 nan 0.000 0.513 201 S N 3.114 118.958 115.700 0.241 0.000 2.589 201 S HA 0.206 4.676 4.470 0.000 0.000 0.265 201 S C -1.542 173.278 174.600 0.366 0.000 1.342 201 S CA -0.883 57.508 58.200 0.318 0.000 1.005 201 S CB 1.257 64.670 63.200 0.355 0.000 0.909 201 S HN 0.205 nan 8.310 nan 0.000 0.555 202 P HA -0.089 nan 4.420 nan 0.000 0.216 202 P C 1.656 179.021 177.300 0.109 0.000 1.150 202 P CA 0.477 63.687 63.100 0.183 0.000 0.837 202 P CB -0.060 31.712 31.700 0.120 0.000 0.786 203 L N -0.947 120.343 121.223 0.111 0.000 2.017 203 L HA -0.204 4.136 4.340 0.000 0.000 0.208 203 L C 2.174 179.069 176.870 0.043 0.000 1.073 203 L CA 2.072 56.950 54.840 0.063 0.000 0.745 203 L CB -1.487 40.597 42.059 0.041 0.000 0.894 203 L HN 0.020 nan 8.230 nan 0.000 0.432 204 H N -0.636 118.480 119.070 0.077 0.000 2.289 204 H HA -0.140 4.416 4.556 0.000 0.000 0.296 204 H C 2.185 177.548 175.328 0.060 0.000 1.091 204 H CA 2.011 58.095 56.048 0.059 0.000 1.274 204 H CB -0.451 29.350 29.762 0.065 0.000 1.364 204 H HN 0.519 nan 8.280 nan 0.000 0.490 205 A N 0.461 123.399 122.820 0.197 0.000 1.902 205 A HA -0.149 4.171 4.320 0.000 0.000 0.217 205 A C 2.554 180.139 177.584 0.002 0.000 1.181 205 A CA 1.981 54.059 52.037 0.067 0.000 0.623 205 A CB -0.938 17.982 19.000 -0.133 0.000 0.818 205 A HN 0.373 nan 8.150 nan 0.000 0.443 206 V N -1.131 118.781 119.914 -0.002 0.000 2.719 206 V HA -0.100 4.020 4.120 0.000 0.000 0.252 206 V C 2.311 178.426 176.094 0.035 0.000 1.065 206 V CA 1.598 63.895 62.300 -0.006 0.000 1.086 206 V CB -1.228 30.587 31.823 -0.013 0.000 0.700 206 V HN 0.600 nan 8.190 nan 0.000 0.467 207 V N -0.577 119.382 119.914 0.075 0.000 2.515 207 V HA -0.134 3.986 4.120 0.000 0.000 0.250 207 V C 2.725 178.866 176.094 0.078 0.000 1.058 207 V CA 2.228 64.591 62.300 0.106 0.000 1.064 207 V CB -1.206 30.729 31.823 0.186 0.000 0.675 207 V HN 0.545 nan 8.190 nan 0.000 0.461 208 R N 1.483 122.024 120.500 0.069 0.000 2.120 208 R HA -0.125 4.215 4.340 0.000 0.000 0.234 208 R C 2.139 178.462 176.300 0.039 0.000 1.123 208 R CA 2.001 58.136 56.100 0.058 0.000 0.975 208 R CB -0.476 29.863 30.300 0.066 0.000 0.866 208 R HN 0.779 nan 8.270 nan 0.000 0.446 209 T N -3.026 111.544 114.554 0.027 0.000 3.144 209 T HA 0.346 4.696 4.350 0.000 0.000 0.249 209 T C 0.764 175.473 174.700 0.015 0.000 1.089 209 T CA 0.347 62.456 62.100 0.014 0.000 0.989 209 T CB 0.576 69.442 68.868 -0.002 0.000 0.992 209 T HN 0.320 nan 8.240 nan 0.000 0.540 210 A N 0.698 123.534 122.820 0.027 0.000 2.860 210 A HA -0.160 4.160 4.320 0.000 0.000 0.267 210 A C 0.774 178.365 177.584 0.012 0.000 1.421 210 A CA 0.680 52.733 52.037 0.026 0.000 0.831 210 A CB -2.633 16.379 19.000 0.021 0.000 1.041 210 A HN 0.730 nan 8.150 nan 0.000 0.623 211 S N 0.563 116.268 115.700 0.007 0.000 3.072 211 S HA 0.289 4.759 4.470 0.000 0.000 0.306 211 S C 1.058 175.653 174.600 -0.009 0.000 1.207 211 S CA 0.190 58.387 58.200 -0.005 0.000 1.008 211 S CB 0.554 63.746 63.200 -0.013 0.000 1.390 211 S HN 0.609 nan 8.310 nan 0.000 0.523 212 E N 2.189 122.379 120.200 -0.016 0.000 2.110 212 E HA -0.169 4.181 4.350 0.000 0.000 0.193 212 E C 1.637 178.217 176.600 -0.032 0.000 0.988 212 E CA 0.805 57.185 56.400 -0.033 0.000 0.804 212 E CB 0.059 29.736 29.700 -0.037 0.000 0.745 212 E HN 0.593 nan 8.360 nan 0.000 0.458 213 E N 0.891 121.078 120.200 -0.022 0.000 2.038 213 E HA -0.197 4.153 4.350 0.000 0.000 0.195 213 E C 2.323 178.917 176.600 -0.010 0.000 1.000 213 E CA 0.985 57.376 56.400 -0.016 0.000 0.803 213 E CB -0.233 29.459 29.700 -0.012 0.000 0.750 213 E HN 0.326 nan 8.360 nan 0.000 0.448 214 L N 0.432 121.649 121.223 -0.011 0.000 2.056 214 L HA -0.143 4.197 4.340 0.000 0.000 0.207 214 L C 2.671 179.544 176.870 0.004 0.000 1.078 214 L CA 0.983 55.819 54.840 -0.007 0.000 0.749 214 L CB -0.624 41.422 42.059 -0.021 0.000 0.901 214 L HN 0.070 nan 8.230 nan 0.000 0.433 215 A N -0.397 122.422 122.820 -0.001 0.000 1.883 215 A HA -0.247 4.073 4.320 0.000 0.000 0.217 215 A C 2.407 179.980 177.584 -0.019 0.000 1.186 215 A CA 2.080 54.118 52.037 0.002 0.000 0.624 215 A CB -1.211 17.777 19.000 -0.020 0.000 0.822 215 A HN 0.548 nan 8.150 nan 0.000 0.444 216 C N -1.361 117.915 119.300 -0.041 0.000 2.440 216 C HA -0.013 4.447 4.460 0.000 0.000 0.278 216 C C 2.526 177.526 174.990 0.018 0.000 1.295 216 C CA 0.951 59.946 59.018 -0.039 0.000 1.738 216 C CB -1.436 26.272 27.740 -0.053 0.000 1.987 216 C HN 0.679 nan 8.230 nan 0.000 0.492 217 L N 0.783 122.035 121.223 0.047 0.000 2.017 217 L HA -0.089 4.251 4.340 0.000 0.000 0.208 217 L C 2.312 179.297 176.870 0.191 0.000 1.073 217 L CA 1.862 56.774 54.840 0.121 0.000 0.745 217 L CB -0.767 41.343 42.059 0.086 0.000 0.894 217 L HN 0.292 nan 8.230 nan 0.000 0.432 218 L N -1.484 119.808 121.223 0.115 0.000 2.046 218 L HA -0.244 4.096 4.340 0.000 0.000 0.208 218 L C 2.612 179.567 176.870 0.142 0.000 1.077 218 L CA 1.685 56.600 54.840 0.125 0.000 0.747 218 L CB -0.460 41.645 42.059 0.077 0.000 0.896 218 L HN 0.332 nan 8.230 nan 0.000 0.432 219 M N -0.583 119.072 119.600 0.091 0.000 2.117 219 M HA -0.217 4.263 4.480 0.000 0.000 0.262 219 M C 1.729 178.055 176.300 0.043 0.000 1.065 219 M CA 1.521 56.858 55.300 0.063 0.000 1.114 219 M CB -0.502 32.108 32.600 0.017 0.000 1.361 219 M HN 0.197 nan 8.290 nan 0.000 0.408 220 D N -0.037 120.384 120.400 0.036 0.000 2.221 220 D HA -0.130 4.510 4.640 0.000 0.000 0.204 220 D C 1.042 177.241 176.300 -0.168 0.000 0.982 220 D CA 1.363 55.325 54.000 -0.064 0.000 0.857 220 D CB -0.199 40.556 40.800 -0.074 0.000 0.934 220 D HN 0.317 nan 8.370 nan 0.000 0.475 221 F N -0.654 119.296 119.950 -0.001 0.000 2.660 221 F HA 0.323 4.850 4.527 0.000 0.000 0.297 221 F C 1.583 177.388 175.800 0.010 0.000 1.132 221 F CA -0.029 57.974 58.000 0.003 0.000 1.372 221 F CB 0.610 39.612 39.000 0.003 0.000 1.003 221 F HN -0.022 nan 8.300 nan 0.000 0.524 222 G N 0.470 109.332 108.800 0.104 0.000 2.132 222 G HA2 -0.130 3.830 3.960 0.000 0.000 0.228 222 G HA3 -0.130 3.830 3.960 0.000 0.000 0.228 222 G C 0.357 175.307 174.900 0.083 0.000 1.000 222 G CA -0.239 44.905 45.100 0.074 0.000 0.693 222 G HN 0.627 nan 8.290 nan 0.000 0.515 223 A N -0.053 122.825 122.820 0.097 0.000 2.531 223 A HA 0.452 4.772 4.320 0.000 0.000 0.236 223 A C 0.536 178.164 177.584 0.072 0.000 1.062 223 A CA 0.783 52.873 52.037 0.088 0.000 0.760 223 A CB 0.343 19.399 19.000 0.094 0.000 0.995 223 A HN 0.594 nan 8.150 nan 0.000 0.501 224 D N 1.821 122.256 120.400 0.059 0.000 2.374 224 D HA 0.197 4.837 4.640 0.000 0.000 0.240 224 D C 1.587 177.897 176.300 0.017 0.000 1.229 224 D CA 0.617 54.643 54.000 0.043 0.000 0.895 224 D CB 0.570 41.396 40.800 0.044 0.000 1.046 224 D HN 0.541 nan 8.370 nan 0.000 0.498 225 T N 0.999 115.571 114.554 0.029 0.000 3.072 225 T HA -0.113 4.237 4.350 0.000 0.000 0.266 225 T C 1.160 175.803 174.700 -0.095 0.000 1.127 225 T CA 0.684 62.777 62.100 -0.012 0.000 1.107 225 T CB 0.104 69.036 68.868 0.106 0.000 0.910 225 T HN 0.226 nan 8.240 nan 0.000 0.513 226 Q N 0.701 120.479 119.800 -0.037 0.000 2.384 226 Q HA 0.495 4.835 4.340 0.000 0.000 0.207 226 Q C 1.095 177.094 176.000 -0.000 0.000 0.904 226 Q CA 0.213 55.998 55.803 -0.030 0.000 0.933 226 Q CB 0.033 28.767 28.738 -0.006 0.000 1.077 226 Q HN 0.726 nan 8.270 nan 0.000 0.522 227 A N 1.862 124.697 122.820 0.026 0.000 2.565 227 A HA 0.053 4.373 4.320 0.000 0.000 0.237 227 A C -0.003 177.694 177.584 0.188 0.000 1.053 227 A CA 0.450 52.550 52.037 0.105 0.000 0.755 227 A CB 0.140 19.235 19.000 0.159 0.000 0.980 227 A HN 0.061 nan 8.150 nan 0.000 0.506 228 K N 1.910 122.388 120.400 0.131 0.000 2.164 228 K HA 0.290 4.610 4.320 0.000 0.000 0.258 228 K C -0.021 176.561 176.600 -0.030 0.000 0.951 228 K CA -0.828 55.519 56.287 0.099 0.000 0.844 228 K CB 1.267 33.787 32.500 0.034 0.000 1.099 228 K HN 0.898 nan 8.250 nan 0.000 0.435 229 N N 0.995 119.589 118.700 -0.177 0.000 2.514 229 N HA 0.145 4.885 4.740 0.000 0.000 0.299 229 N C 0.772 176.188 175.510 -0.156 0.000 1.292 229 N CA -0.242 52.604 53.050 -0.341 0.000 0.963 229 N CB -0.198 37.917 38.487 -0.620 0.000 1.124 229 N HN 0.447 nan 8.380 nan 0.000 0.580 230 A N -0.846 121.891 122.820 -0.140 0.000 2.019 230 A HA -0.102 4.218 4.320 0.000 0.000 0.219 230 A C 1.292 178.842 177.584 -0.056 0.000 1.164 230 A CA 1.384 53.372 52.037 -0.082 0.000 0.644 230 A CB -0.735 18.223 19.000 -0.070 0.000 0.805 230 A HN 0.721 nan 8.150 nan 0.000 0.449 231 E N -1.047 119.121 120.200 -0.054 0.000 2.476 231 E HA 0.338 4.688 4.350 0.000 0.000 0.191 231 E C 1.074 177.661 176.600 -0.022 0.000 1.064 231 E CA 0.596 56.978 56.400 -0.030 0.000 0.866 231 E CB -0.272 29.417 29.700 -0.019 0.000 0.952 231 E HN 0.676 nan 8.360 nan 0.000 0.492 232 G N 1.089 109.872 108.800 -0.028 0.000 2.160 232 G HA2 -0.352 3.608 3.960 0.000 0.000 0.251 232 G HA3 -0.352 3.608 3.960 0.000 0.000 0.251 232 G C -0.024 174.879 174.900 0.004 0.000 1.008 232 G CA 0.232 45.325 45.100 -0.013 0.000 0.724 232 G HN 0.229 nan 8.290 nan 0.000 0.514 233 K N 0.263 120.672 120.400 0.015 0.000 2.206 233 K HA 0.499 4.819 4.320 0.000 0.000 0.264 233 K C 0.812 177.498 176.600 0.143 0.000 0.967 233 K CA -0.838 55.478 56.287 0.047 0.000 0.844 233 K CB 1.453 33.978 32.500 0.042 0.000 1.099 233 K HN 0.237 nan 8.250 nan 0.000 0.441 234 R N 2.204 122.739 120.500 0.059 0.000 2.679 234 R HA 0.035 4.375 4.340 0.000 0.000 0.269 234 R C -1.665 174.534 176.300 -0.169 0.000 1.076 234 R CA -1.509 54.577 56.100 -0.023 0.000 1.160 234 R CB 0.013 30.239 30.300 -0.124 0.000 1.054 234 R HN 0.345 nan 8.270 nan 0.000 0.507 235 P HA -0.236 nan 4.420 nan 0.000 0.215 235 P C 1.322 178.294 177.300 -0.548 0.000 1.157 235 P CA 0.933 63.703 63.100 -0.550 0.000 0.874 235 P CB 0.092 31.389 31.700 -0.671 0.000 0.790 236 V N 0.618 120.001 119.914 -0.885 0.000 2.380 236 V HA -0.276 3.844 4.120 0.000 0.000 0.251 236 V C 1.631 177.601 176.094 -0.207 0.000 1.063 236 V CA 2.059 63.976 62.300 -0.638 0.000 1.055 236 V CB -1.053 30.462 31.823 -0.512 0.000 0.657 236 V HN 0.180 nan 8.190 nan 0.000 0.455 237 E N -0.341 119.764 120.200 -0.160 0.000 2.516 237 E HA 0.005 4.355 4.350 0.000 0.000 0.199 237 E C 1.530 178.118 176.600 -0.019 0.000 1.069 237 E CA 0.412 56.776 56.400 -0.059 0.000 0.876 237 E CB -0.052 29.625 29.700 -0.039 0.000 0.843 237 E HN 0.606 nan 8.360 nan 0.000 0.530 238 L N 0.472 121.684 121.223 -0.018 0.000 2.640 238 L HA 0.167 4.507 4.340 0.000 0.000 0.230 238 L C 0.583 177.475 176.870 0.038 0.000 1.123 238 L CA -0.264 54.591 54.840 0.024 0.000 0.900 238 L CB 0.386 42.477 42.059 0.052 0.000 1.146 238 L HN -0.005 nan 8.230 nan 0.000 0.484 239 V N -3.172 116.768 119.914 0.042 0.000 2.769 239 V HA 0.634 4.754 4.120 0.000 0.000 0.312 239 V C -2.528 173.597 176.094 0.051 0.000 1.058 239 V CA -2.372 59.968 62.300 0.067 0.000 0.952 239 V CB 1.168 33.066 31.823 0.126 0.000 1.019 239 V HN -0.092 nan 8.190 nan 0.000 0.445 240 P HA 0.260 nan 4.420 nan 0.000 0.268 240 P C -2.099 175.225 177.300 0.040 0.000 1.204 240 P CA -1.208 61.913 63.100 0.035 0.000 0.768 240 P CB 0.141 31.859 31.700 0.029 0.000 0.842 241 P HA -0.184 nan 4.420 nan 0.000 0.219 241 P C 0.686 178.006 177.300 0.034 0.000 1.146 241 P CA 1.605 64.726 63.100 0.034 0.000 0.808 241 P CB 0.189 31.903 31.700 0.024 0.000 0.779 242 E N -0.069 120.148 120.200 0.027 0.000 2.479 242 E HA 0.036 4.386 4.350 0.000 0.000 0.193 242 E C 0.929 177.542 176.600 0.022 0.000 1.049 242 E CA 0.136 56.549 56.400 0.022 0.000 0.870 242 E CB -0.235 29.475 29.700 0.016 0.000 0.944 242 E HN 0.327 nan 8.360 nan 0.000 0.492 243 S N 1.538 117.256 115.700 0.030 0.000 2.573 243 S HA 0.083 4.553 4.470 0.000 0.000 0.277 243 S C -1.779 172.834 174.600 0.021 0.000 1.346 243 S CA -0.961 57.256 58.200 0.027 0.000 1.034 243 S CB 1.218 64.442 63.200 0.040 0.000 0.879 243 S HN -0.225 nan 8.310 nan 0.000 0.528 244 P HA -0.054 nan 4.420 nan 0.000 0.218 244 P C 1.420 178.699 177.300 -0.036 0.000 1.148 244 P CA 0.860 63.951 63.100 -0.015 0.000 0.822 244 P CB -0.024 31.663 31.700 -0.023 0.000 0.784 245 L N -0.959 120.251 121.223 -0.021 0.000 2.017 245 L HA -0.175 4.165 4.340 0.000 0.000 0.208 245 L C 2.486 179.367 176.870 0.018 0.000 1.073 245 L CA 1.591 56.392 54.840 -0.064 0.000 0.745 245 L CB -1.120 40.960 42.059 0.035 0.000 0.894 245 L HN -0.043 nan 8.230 nan 0.000 0.432 246 A N 0.325 123.229 122.820 0.141 0.000 1.908 246 A HA -0.298 4.022 4.320 0.000 0.000 0.218 246 A C 2.219 179.877 177.584 0.124 0.000 1.181 246 A CA 2.072 54.227 52.037 0.198 0.000 0.627 246 A CB -0.671 18.401 19.000 0.120 0.000 0.818 246 A HN 0.668 nan 8.150 nan 0.000 0.445 247 Q N -0.922 118.904 119.800 0.044 0.000 2.119 247 Q HA -0.101 4.239 4.340 0.000 0.000 0.201 247 Q C 1.924 177.916 176.000 -0.013 0.000 0.972 247 Q CA 1.512 57.326 55.803 0.018 0.000 0.847 247 Q CB -0.546 28.193 28.738 0.002 0.000 0.903 247 Q HN 0.448 nan 8.270 nan 0.000 0.433 248 L N 0.516 121.690 121.223 -0.082 0.000 2.017 248 L HA -0.075 4.265 4.340 0.000 0.000 0.208 248 L C 2.077 178.866 176.870 -0.135 0.000 1.073 248 L CA 1.756 56.497 54.840 -0.165 0.000 0.745 248 L CB -0.649 41.221 42.059 -0.315 0.000 0.894 248 L HN 0.246 nan 8.230 nan 0.000 0.432 249 F N -1.259 118.683 119.950 -0.013 0.000 2.095 249 F HA -0.276 4.251 4.527 0.000 0.000 0.298 249 F C 2.233 178.026 175.800 -0.011 0.000 1.104 249 F CA 1.050 59.041 58.000 -0.015 0.000 1.232 249 F CB -0.501 38.488 39.000 -0.018 0.000 0.987 249 F HN 0.086 nan 8.300 nan 0.000 0.475 250 L N 0.345 121.678 121.223 0.183 0.000 2.043 250 L HA -0.249 4.091 4.340 0.000 0.000 0.212 250 L C 2.192 179.096 176.870 0.057 0.000 1.075 250 L CA 1.760 56.657 54.840 0.095 0.000 0.752 250 L CB -0.935 41.166 42.059 0.069 0.000 0.891 250 L HN 0.130 nan 8.230 nan 0.000 0.432 251 E N -0.982 119.238 120.200 0.034 0.000 2.070 251 E HA -0.278 4.072 4.350 0.000 0.000 0.197 251 E C 2.363 178.973 176.600 0.017 0.000 1.004 251 E CA 1.455 57.863 56.400 0.012 0.000 0.805 251 E CB -0.071 29.622 29.700 -0.013 0.000 0.744 251 E HN 0.313 nan 8.360 nan 0.000 0.451 252 R N 0.865 121.382 120.500 0.029 0.000 2.092 252 R HA 0.001 4.341 4.340 0.000 0.000 0.231 252 R C 0.918 177.244 176.300 0.043 0.000 1.119 252 R CA 0.699 56.820 56.100 0.035 0.000 0.970 252 R CB 0.012 30.342 30.300 0.051 0.000 0.864 252 R HN 0.160 nan 8.270 nan 0.000 0.440 253 E N 0.000 120.235 120.200 0.058 0.000 2.725 253 E HA 0.000 4.350 4.350 0.000 0.000 0.291 253 E CA 0.000 56.426 56.400 0.044 0.000 0.976 253 E CB 0.000 29.729 29.700 0.048 0.000 0.812 253 E HN 0.000 nan 8.360 nan 0.000 0.440