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 1ma0_1_B DATA FIRST_RESID 1 DATA SEQUENCE ANEVIKCKAA VAWEAGKPLS IEEIEVAPPK AHEVRIKIIA TAVCHTDAYT DATA SEQUENCE LSGADPEGCF PVILGHEGAG IVESVGEGVT KLKAGDTVIP LYIPQCGECK DATA SEQUENCE FCLNPKTNLC QKIRVTQGKG LMPDGTSRFT CKGKTILHYM GTSTFSEYTV DATA SEQUENCE VADISVAKID PLAPLDKVCL LGCGISTGYG AAVNTAKLEP GSVCAVFGLG DATA SEQUENCE GVGLAVIMGC KVAGASRIIG VDINKDKFAR AKEFGATECI NPQDFSKPIQ DATA SEQUENCE EVLIEMTDGG VDYSFECIGN VKVMRAALEA CHKGWGVSVV VGVAASGEEI DATA SEQUENCE ATRPFQLVTG RTWKGTAFGG WKSVESVPKL VSEYMSKKIK VDEFVTHNLS DATA SEQUENCE FDEINKAFEL MHSGKSIRTV VKI 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.572 177.584 -0.020 0.000 1.274 1 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 1 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 2 N N 2.456 121.142 118.700 -0.023 0.000 2.401 2 N HA 0.316 5.057 4.740 0.000 0.000 0.255 2 N C -0.375 175.115 175.510 -0.032 0.000 1.110 2 N CA -0.032 53.000 53.050 -0.029 0.000 0.949 2 N CB 0.999 39.469 38.487 -0.028 0.000 1.110 2 N HN 0.630 nan 8.380 nan 0.000 0.490 3 E N 0.500 120.676 120.200 -0.039 0.000 2.292 3 E HA 0.310 4.660 4.350 0.000 0.000 0.258 3 E C 0.124 176.695 176.600 -0.048 0.000 1.115 3 E CA -0.836 55.541 56.400 -0.039 0.000 0.929 3 E CB 1.309 30.986 29.700 -0.038 0.000 1.161 3 E HN 0.085 nan 8.360 nan 0.000 0.453 4 V N 1.761 121.652 119.914 -0.037 0.000 2.637 4 V HA 0.090 4.210 4.120 0.000 0.000 0.296 4 V C 0.572 176.632 176.094 -0.057 0.000 1.046 4 V CA 0.188 62.468 62.300 -0.035 0.000 1.066 4 V CB 0.164 31.979 31.823 -0.013 0.000 0.968 4 V HN 0.393 nan 8.190 nan 0.000 0.483 5 I N 5.261 125.785 120.570 -0.077 0.000 2.412 5 I HA 0.399 4.569 4.170 0.000 0.000 0.296 5 I C 0.103 176.189 176.117 -0.053 0.000 0.987 5 I CA -0.619 60.602 61.300 -0.131 0.000 1.180 5 I CB 1.488 39.299 38.000 -0.315 0.000 1.340 5 I HN 0.521 nan 8.210 nan 0.000 0.455 6 K N 6.134 126.513 120.400 -0.036 0.000 2.293 6 K HA 0.551 4.871 4.320 0.000 0.000 0.267 6 K C -0.841 175.790 176.600 0.051 0.000 1.010 6 K CA -0.486 55.815 56.287 0.023 0.000 0.875 6 K CB 1.395 33.910 32.500 0.025 0.000 1.106 6 K HN 0.774 nan 8.250 nan 0.000 0.450 7 C N -0.004 119.359 119.300 0.105 0.000 3.335 7 C HA 0.543 5.003 4.460 0.000 0.000 0.356 7 C C -1.076 174.011 174.990 0.161 0.000 1.570 7 C CA -1.285 57.831 59.018 0.164 0.000 1.271 7 C CB 0.931 28.849 27.740 0.297 0.000 1.873 7 C HN 0.694 nan 8.230 nan 0.000 0.439 8 K N 0.780 121.293 120.400 0.188 0.000 2.098 8 K HA 0.789 5.109 4.320 0.000 0.000 0.258 8 K C -0.358 176.413 176.600 0.285 0.000 0.973 8 K CA 0.116 56.537 56.287 0.223 0.000 0.898 8 K CB 1.762 34.434 32.500 0.286 0.000 1.057 8 K HN 1.120 nan 8.250 nan 0.000 0.447 9 A N 0.648 123.626 122.820 0.264 0.000 2.604 9 A HA 0.639 4.959 4.320 0.000 0.000 0.295 9 A C -1.657 175.977 177.584 0.083 0.000 1.067 9 A CA -0.812 51.377 52.037 0.255 0.000 0.683 9 A CB 1.595 20.603 19.000 0.014 0.000 1.281 9 A HN 0.655 nan 8.150 nan 0.000 0.407 10 A N 1.342 124.211 122.820 0.081 0.000 2.391 10 A HA 0.576 4.897 4.320 0.000 0.000 0.316 10 A C -0.215 177.287 177.584 -0.137 0.000 1.381 10 A CA -0.254 51.692 52.037 -0.152 0.000 0.998 10 A CB -0.466 18.387 19.000 -0.244 0.000 1.147 10 A HN 1.233 nan 8.150 nan 0.000 0.545 11 V N 2.004 121.758 119.914 -0.266 0.000 2.509 11 V HA 0.524 4.644 4.120 0.000 0.000 0.284 11 V C 0.785 176.624 176.094 -0.425 0.000 1.047 11 V CA -0.081 61.943 62.300 -0.461 0.000 0.952 11 V CB 1.475 32.778 31.823 -0.866 0.000 0.988 11 V HN 0.951 nan 8.190 nan 0.000 0.469 12 A N 3.915 126.544 122.820 -0.319 0.000 2.582 12 A HA 0.371 4.691 4.320 0.000 0.000 0.336 12 A C 0.316 177.894 177.584 -0.011 0.000 1.445 12 A CA -0.510 51.468 52.037 -0.099 0.000 0.997 12 A CB -0.216 18.813 19.000 0.049 0.000 1.148 12 A HN 0.997 nan 8.150 nan 0.000 0.514 13 W N 1.338 122.653 121.300 0.025 0.000 2.388 13 W HA 0.037 4.697 4.660 0.000 0.000 0.294 13 W C 1.224 177.718 176.519 -0.042 0.000 1.212 13 W CA 1.339 58.691 57.345 0.012 0.000 1.271 13 W CB 0.431 29.866 29.460 -0.042 0.000 1.126 13 W HN 0.695 nan 8.180 nan 0.000 0.535 14 E N -0.989 119.201 120.200 -0.016 0.000 2.412 14 E HA 0.481 4.832 4.350 0.000 0.000 0.279 14 E C -0.977 175.072 176.600 -0.919 0.000 0.984 14 E CA -0.827 55.280 56.400 -0.489 0.000 0.788 14 E CB 1.384 30.948 29.700 -0.227 0.000 1.277 14 E HN -0.155 nan 8.360 nan 0.000 0.455 15 A N 0.739 122.715 122.820 -1.406 0.000 2.483 15 A HA 0.469 4.789 4.320 0.000 0.000 0.238 15 A C 1.155 178.493 177.584 -0.409 0.000 1.070 15 A CA 0.971 52.449 52.037 -0.931 0.000 0.770 15 A CB -0.433 18.193 19.000 -0.623 0.000 1.008 15 A HN 1.286 nan 8.150 nan 0.000 0.497 16 G N 0.460 109.108 108.800 -0.252 0.000 2.189 16 G HA2 -0.214 3.747 3.960 0.000 0.000 0.267 16 G HA3 -0.214 3.747 3.960 0.000 0.000 0.267 16 G C 0.232 175.031 174.900 -0.168 0.000 0.975 16 G CA 0.897 45.893 45.100 -0.173 0.000 0.644 16 G HN 0.759 nan 8.290 nan 0.000 0.537 17 K N 0.691 120.977 120.400 -0.190 0.000 2.208 17 K HA 0.608 4.928 4.320 0.000 0.000 0.247 17 K C -2.065 174.430 176.600 -0.175 0.000 0.953 17 K CA -2.073 54.122 56.287 -0.153 0.000 0.837 17 K CB 1.828 34.260 32.500 -0.114 0.000 1.131 17 K HN 0.139 nan 8.250 nan 0.000 0.431 18 P HA 0.208 nan 4.420 nan 0.000 0.275 18 P C -0.140 177.050 177.300 -0.183 0.000 1.266 18 P CA -0.446 62.524 63.100 -0.216 0.000 0.793 18 P CB 0.596 32.199 31.700 -0.162 0.000 1.074 19 L N 0.167 121.250 121.223 -0.234 0.000 2.417 19 L HA 0.261 4.601 4.340 0.000 0.000 0.268 19 L C 1.061 177.852 176.870 -0.131 0.000 1.158 19 L CA -0.028 54.700 54.840 -0.187 0.000 0.819 19 L CB 0.631 42.557 42.059 -0.221 0.000 1.112 19 L HN 0.394 nan 8.230 nan 0.000 0.458 20 S N 3.108 118.749 115.700 -0.097 0.000 2.478 20 S HA 0.461 4.931 4.470 0.000 0.000 0.312 20 S C -0.282 174.268 174.600 -0.084 0.000 1.094 20 S CA -0.815 57.371 58.200 -0.024 0.000 1.081 20 S CB 0.657 63.977 63.200 0.200 0.000 1.007 20 S HN 0.342 nan 8.310 nan 0.000 0.475 21 I N 5.492 125.996 120.570 -0.110 0.000 2.406 21 I HA 0.288 4.458 4.170 0.000 0.000 0.293 21 I C 0.607 176.717 176.117 -0.012 0.000 1.101 21 I CA 0.286 61.504 61.300 -0.136 0.000 1.334 21 I CB -0.402 37.488 38.000 -0.183 0.000 1.421 21 I HN 0.656 nan 8.210 nan 0.000 0.513 22 E N 5.290 125.498 120.200 0.014 0.000 2.281 22 E HA 0.400 4.750 4.350 0.000 0.000 0.262 22 E C -0.364 176.286 176.600 0.083 0.000 0.933 22 E CA -0.860 55.589 56.400 0.080 0.000 0.809 22 E CB 1.913 31.688 29.700 0.124 0.000 1.242 22 E HN 0.299 nan 8.360 nan 0.000 0.418 23 E N 1.709 121.968 120.200 0.098 0.000 2.167 23 E HA 0.334 4.684 4.350 0.000 0.000 0.284 23 E C 0.118 176.775 176.600 0.095 0.000 1.016 23 E CA -0.222 56.235 56.400 0.095 0.000 0.817 23 E CB 0.760 30.511 29.700 0.085 0.000 1.080 23 E HN 0.420 nan 8.360 nan 0.000 0.397 24 I N -1.076 119.549 120.570 0.092 0.000 3.294 24 I HA 0.585 4.755 4.170 0.000 0.000 0.311 24 I C -0.676 175.505 176.117 0.107 0.000 1.111 24 I CA -1.188 60.168 61.300 0.093 0.000 0.976 24 I CB 2.070 40.108 38.000 0.062 0.000 1.260 24 I HN -0.017 nan 8.210 nan 0.000 0.474 25 E N 1.616 121.889 120.200 0.122 0.000 2.187 25 E HA 0.600 4.950 4.350 0.000 0.000 0.268 25 E C -1.343 175.347 176.600 0.150 0.000 0.896 25 E CA -0.655 55.809 56.400 0.106 0.000 0.766 25 E CB 2.446 32.192 29.700 0.077 0.000 1.142 25 E HN 0.456 nan 8.360 nan 0.000 0.408 26 V N 2.404 122.387 119.914 0.114 0.000 2.350 26 V HA 0.602 4.722 4.120 0.000 0.000 0.285 26 V C 0.191 176.288 176.094 0.005 0.000 1.014 26 V CA -1.013 61.350 62.300 0.104 0.000 0.831 26 V CB 1.209 33.131 31.823 0.166 0.000 1.000 26 V HN 0.866 nan 8.190 nan 0.000 0.433 27 A N 8.566 131.369 122.820 -0.029 0.000 2.448 27 A HA 0.549 4.869 4.320 0.000 0.000 0.239 27 A C -1.909 175.648 177.584 -0.045 0.000 1.080 27 A CA -0.759 51.257 52.037 -0.036 0.000 0.779 27 A CB -0.159 18.817 19.000 -0.040 0.000 1.026 27 A HN 0.642 nan 8.150 nan 0.000 0.499 28 P HA 0.219 nan 4.420 nan 0.000 0.274 28 P C -2.759 174.519 177.300 -0.037 0.000 1.237 28 P CA -1.314 61.764 63.100 -0.037 0.000 0.793 28 P CB -0.079 31.601 31.700 -0.033 0.000 0.977 29 P HA 0.172 nan 4.420 nan 0.000 0.276 29 P C -0.051 177.226 177.300 -0.037 0.000 1.235 29 P CA 0.188 63.269 63.100 -0.032 0.000 0.772 29 P CB 0.967 32.655 31.700 -0.021 0.000 0.871 30 K N 1.860 122.237 120.400 -0.039 0.000 2.583 30 K HA 0.484 4.804 4.320 0.000 0.000 0.266 30 K C 0.614 177.187 176.600 -0.045 0.000 1.037 30 K CA -0.710 55.555 56.287 -0.037 0.000 0.996 30 K CB 0.137 32.619 32.500 -0.031 0.000 1.307 30 K HN 0.491 nan 8.250 nan 0.000 0.502 31 A N 1.371 124.164 122.820 -0.046 0.000 2.540 31 A HA -0.019 4.302 4.320 0.000 0.000 0.239 31 A C -0.186 177.384 177.584 -0.022 0.000 1.061 31 A CA 0.281 52.264 52.037 -0.089 0.000 0.758 31 A CB -0.464 18.508 19.000 -0.046 0.000 0.991 31 A HN 0.848 nan 8.150 nan 0.000 0.502 32 H N 0.001 119.058 119.070 -0.023 0.000 2.741 32 H HA -0.128 4.428 4.556 0.000 0.000 0.305 32 H C -0.031 175.279 175.328 -0.031 0.000 1.169 32 H CA 1.655 57.689 56.048 -0.024 0.000 1.144 32 H CB -1.349 28.398 29.762 -0.025 0.000 1.397 32 H HN 0.883 nan 8.280 nan 0.000 0.409 33 E N -0.433 119.782 120.200 0.026 0.000 2.336 33 E HA 0.695 5.045 4.350 0.000 0.000 0.267 33 E C -0.314 176.287 176.600 0.002 0.000 0.906 33 E CA -1.093 55.311 56.400 0.006 0.000 0.781 33 E CB 3.013 32.700 29.700 -0.022 0.000 1.261 33 E HN -0.032 nan 8.360 nan 0.000 0.436 34 V N 1.584 121.503 119.914 0.008 0.000 2.623 34 V HA 0.364 4.484 4.120 0.000 0.000 0.304 34 V C -0.550 175.564 176.094 0.034 0.000 1.054 34 V CA -0.768 61.543 62.300 0.018 0.000 0.882 34 V CB 1.851 33.687 31.823 0.023 0.000 1.002 34 V HN 0.535 nan 8.190 nan 0.000 0.424 35 R N 4.251 124.777 120.500 0.044 0.000 2.265 35 R HA 0.744 5.084 4.340 0.000 0.000 0.319 35 R C -1.151 175.216 176.300 0.112 0.000 1.006 35 R CA -0.301 55.848 56.100 0.082 0.000 0.880 35 R CB 0.853 31.199 30.300 0.076 0.000 1.077 35 R HN 0.712 nan 8.270 nan 0.000 0.454 36 I N 3.474 124.123 120.570 0.132 0.000 2.509 36 I HA 0.284 4.454 4.170 0.000 0.000 0.293 36 I C -0.361 175.797 176.117 0.068 0.000 1.020 36 I CA -0.917 60.440 61.300 0.095 0.000 1.088 36 I CB 2.105 40.136 38.000 0.053 0.000 1.267 36 I HN 0.463 nan 8.210 nan 0.000 0.430 37 K N 6.747 127.130 120.400 -0.028 0.000 2.267 37 K HA 0.376 4.696 4.320 0.000 0.000 0.282 37 K C -0.608 175.837 176.600 -0.257 0.000 1.078 37 K CA -0.564 55.508 56.287 -0.358 0.000 0.903 37 K CB 0.611 32.921 32.500 -0.317 0.000 1.111 37 K HN 0.452 nan 8.250 nan 0.000 0.475 38 I N 6.639 127.040 120.570 -0.281 0.000 2.471 38 I HA -0.048 4.122 4.170 0.000 0.000 0.286 38 I C 1.307 177.299 176.117 -0.208 0.000 1.079 38 I CA -0.012 61.180 61.300 -0.180 0.000 1.398 38 I CB 0.681 38.597 38.000 -0.139 0.000 1.403 38 I HN 0.746 nan 8.210 nan 0.000 0.530 39 I N 4.493 124.983 120.570 -0.134 0.000 2.810 39 I HA 0.183 4.353 4.170 0.000 0.000 0.262 39 I C 0.993 177.054 176.117 -0.092 0.000 1.131 39 I CA 0.674 61.905 61.300 -0.115 0.000 1.453 39 I CB -0.174 37.783 38.000 -0.071 0.000 1.161 39 I HN 0.597 nan 8.210 nan 0.000 0.444 40 A N -0.380 122.403 122.820 -0.061 0.000 2.549 40 A HA 0.692 5.013 4.320 0.000 0.000 0.297 40 A C -0.537 177.047 177.584 0.001 0.000 1.061 40 A CA -0.280 51.740 52.037 -0.029 0.000 0.690 40 A CB 2.064 21.056 19.000 -0.014 0.000 1.287 40 A HN 0.060 nan 8.150 nan 0.000 0.402 41 T N -0.458 114.122 114.554 0.042 0.000 2.894 41 T HA 0.745 5.095 4.350 0.000 0.000 0.309 41 T C -0.789 173.977 174.700 0.110 0.000 1.208 41 T CA 0.405 62.566 62.100 0.102 0.000 1.016 41 T CB 1.440 70.450 68.868 0.237 0.000 1.192 41 T HN 2.086 nan 8.240 nan 0.000 0.491 42 A N 2.275 125.153 122.820 0.097 0.000 2.387 42 A HA 0.903 5.223 4.320 0.000 0.000 0.303 42 A C -1.002 176.638 177.584 0.095 0.000 1.145 42 A CA -0.614 51.458 52.037 0.057 0.000 0.801 42 A CB 1.622 20.624 19.000 0.005 0.000 1.342 42 A HN 0.770 nan 8.150 nan 0.000 0.440 43 V N -0.099 119.820 119.914 0.007 0.000 2.513 43 V HA 0.568 4.688 4.120 0.000 0.000 0.299 43 V C -0.063 176.002 176.094 -0.048 0.000 1.035 43 V CA -0.539 61.742 62.300 -0.032 0.000 0.889 43 V CB 1.032 32.626 31.823 -0.383 0.000 0.988 43 V HN 1.170 nan 8.190 nan 0.000 0.440 44 C N 3.572 122.897 119.300 0.041 0.000 2.779 44 C HA 0.466 4.926 4.460 0.000 0.000 0.314 44 C C 1.947 177.052 174.990 0.192 0.000 1.231 44 C CA -0.396 58.698 59.018 0.126 0.000 1.652 44 C CB 1.430 29.290 27.740 0.200 0.000 2.198 44 C HN 1.083 nan 8.230 nan 0.000 0.483 45 H N 1.494 120.626 119.070 0.103 0.000 2.394 45 H HA -0.146 4.411 4.556 0.000 0.000 0.297 45 H C 1.432 176.880 175.328 0.201 0.000 1.113 45 H CA 2.660 58.776 56.048 0.113 0.000 1.277 45 H CB -0.030 29.762 29.762 0.051 0.000 1.370 45 H HN 0.833 nan 8.280 nan 0.000 0.506 46 T N 1.027 115.594 114.554 0.020 0.000 2.746 46 T HA -0.133 4.217 4.350 0.000 0.000 0.267 46 T C 1.511 176.299 174.700 0.147 0.000 1.039 46 T CA 1.414 63.503 62.100 -0.017 0.000 1.142 46 T CB -0.245 68.569 68.868 -0.091 0.000 0.866 46 T HN 0.487 nan 8.240 nan 0.000 0.444 47 D N 1.395 121.961 120.400 0.276 0.000 2.117 47 D HA -0.054 4.586 4.640 0.000 0.000 0.197 47 D C 2.380 178.891 176.300 0.351 0.000 0.987 47 D CA 1.260 55.449 54.000 0.315 0.000 0.829 47 D CB -0.271 40.808 40.800 0.466 0.000 0.961 47 D HN 0.434 nan 8.370 nan 0.000 0.460 48 A N 0.494 123.577 122.820 0.438 0.000 1.898 48 A HA -0.204 4.116 4.320 0.000 0.000 0.216 48 A C 2.146 179.878 177.584 0.246 0.000 1.181 48 A CA 0.986 53.307 52.037 0.473 0.000 0.620 48 A CB -0.937 18.415 19.000 0.585 0.000 0.819 48 A HN 0.262 nan 8.150 nan 0.000 0.442 49 Y N 1.517 121.794 120.300 -0.040 0.000 2.165 49 Y HA -0.201 4.349 4.550 0.000 0.000 0.286 49 Y C 2.594 178.506 175.900 0.020 0.000 1.155 49 Y CA 2.242 60.297 58.100 -0.075 0.000 1.164 49 Y CB -0.818 37.488 38.460 -0.258 0.000 0.978 49 Y HN 0.315 nan 8.280 nan 0.000 0.513 50 T N 0.832 115.362 114.554 -0.041 0.000 2.777 50 T HA -0.162 4.188 4.350 0.000 0.000 0.266 50 T C 1.827 176.523 174.700 -0.008 0.000 1.040 50 T CA 1.336 63.366 62.100 -0.116 0.000 1.141 50 T CB -0.662 68.145 68.868 -0.102 0.000 0.868 50 T HN 0.281 nan 8.240 nan 0.000 0.444 51 L N 2.139 123.380 121.223 0.030 0.000 2.131 51 L HA -0.069 4.271 4.340 0.000 0.000 0.210 51 L C 2.544 179.435 176.870 0.036 0.000 1.092 51 L CA 1.865 56.756 54.840 0.084 0.000 0.759 51 L CB -0.863 41.163 42.059 -0.054 0.000 0.903 51 L HN 0.342 nan 8.230 nan 0.000 0.435 52 S N -1.026 114.675 115.700 0.002 0.000 2.423 52 S HA 0.067 4.538 4.470 0.000 0.000 0.231 52 S C 1.737 176.305 174.600 -0.055 0.000 1.014 52 S CA 0.802 58.986 58.200 -0.027 0.000 0.965 52 S CB -0.563 62.650 63.200 0.022 0.000 0.785 52 S HN 0.852 nan 8.310 nan 0.000 0.495 53 G N 0.280 109.059 108.800 -0.035 0.000 2.176 53 G HA2 -0.153 3.807 3.960 0.000 0.000 0.232 53 G HA3 -0.153 3.807 3.960 0.000 0.000 0.232 53 G C 0.863 175.714 174.900 -0.082 0.000 0.986 53 G CA 0.188 45.278 45.100 -0.017 0.000 0.643 53 G HN 1.288 nan 8.290 nan 0.000 0.522 54 A N -0.266 122.442 122.820 -0.187 0.000 2.119 54 A HA 0.348 4.668 4.320 0.000 0.000 0.216 54 A C 1.087 178.451 177.584 -0.365 0.000 1.152 54 A CA 1.408 53.322 52.037 -0.205 0.000 0.708 54 A CB -0.023 18.910 19.000 -0.111 0.000 0.805 54 A HN 0.473 nan 8.150 nan 0.000 0.460 55 D N 0.523 120.568 120.400 -0.592 0.000 2.352 55 D HA 0.173 4.813 4.640 0.000 0.000 0.245 55 D C -1.353 174.876 176.300 -0.118 0.000 1.224 55 D CA -2.101 51.628 54.000 -0.452 0.000 0.879 55 D CB 1.137 41.660 40.800 -0.462 0.000 1.057 55 D HN 0.130 nan 8.370 nan 0.000 0.491 56 P HA -0.112 nan 4.420 nan 0.000 0.226 56 P C 0.468 177.774 177.300 0.010 0.000 1.146 56 P CA 0.750 63.856 63.100 0.010 0.000 0.773 56 P CB 0.596 32.316 31.700 0.034 0.000 0.772 57 E N -0.236 119.967 120.200 0.005 0.000 2.472 57 E HA 0.136 4.486 4.350 0.000 0.000 0.196 57 E C 1.291 177.875 176.600 -0.026 0.000 1.033 57 E CA 0.031 56.430 56.400 -0.001 0.000 0.886 57 E CB -0.049 29.655 29.700 0.008 0.000 0.944 57 E HN 0.197 nan 8.360 nan 0.000 0.492 58 G N 0.690 109.460 108.800 -0.049 0.000 2.442 58 G HA2 0.258 4.218 3.960 0.000 0.000 0.249 58 G HA3 0.258 4.218 3.960 0.000 0.000 0.249 58 G C -0.255 174.543 174.900 -0.169 0.000 1.263 58 G CA -0.053 44.962 45.100 -0.142 0.000 0.846 58 G HN 0.119 nan 8.290 nan 0.000 0.555 59 C N 0.846 119.910 119.300 -0.392 0.000 2.888 59 C HA 0.731 5.191 4.460 0.000 0.000 0.308 59 C C -0.710 173.935 174.990 -0.574 0.000 1.213 59 C CA -0.762 58.101 59.018 -0.258 0.000 1.461 59 C CB 0.961 28.647 27.740 -0.090 0.000 1.934 59 C HN 0.647 nan 8.230 nan 0.000 0.474 60 F N 0.965 120.918 119.950 0.004 0.000 2.593 60 F HA 0.640 5.168 4.527 0.000 0.000 0.320 60 F C -2.082 173.743 175.800 0.041 0.000 1.060 60 F CA -2.038 55.963 58.000 0.002 0.000 0.940 60 F CB 0.579 39.582 39.000 0.005 0.000 1.268 60 F HN 0.332 nan 8.300 nan 0.000 0.475 61 P HA 0.440 nan 4.420 nan 0.000 0.274 61 P C -1.385 175.896 177.300 -0.032 0.000 1.231 61 P CA -0.405 62.791 63.100 0.159 0.000 0.790 61 P CB 1.370 33.120 31.700 0.083 0.000 0.951 62 V N 2.308 122.143 119.914 -0.132 0.000 3.120 62 V HA 0.463 4.584 4.120 0.000 0.000 0.303 62 V C -1.529 174.408 176.094 -0.262 0.000 1.238 62 V CA -0.847 61.323 62.300 -0.217 0.000 1.008 62 V CB 2.062 33.683 31.823 -0.338 0.000 1.064 62 V HN 0.346 nan 8.190 nan 0.000 0.434 63 I N 6.499 126.905 120.570 -0.273 0.000 2.330 63 I HA 0.365 4.535 4.170 0.000 0.000 0.286 63 I C 0.172 176.173 176.117 -0.193 0.000 1.025 63 I CA -0.208 60.924 61.300 -0.281 0.000 1.197 63 I CB 1.189 38.859 38.000 -0.549 0.000 1.358 63 I HN 0.495 nan 8.210 nan 0.000 0.467 64 L N 5.170 126.267 121.223 -0.211 0.000 2.600 64 L HA 0.723 5.064 4.340 0.000 0.000 0.221 64 L C 0.693 177.117 176.870 -0.744 0.000 1.197 64 L CA -0.517 54.056 54.840 -0.447 0.000 0.838 64 L CB 0.288 42.081 42.059 -0.443 0.000 1.474 64 L HN 0.744 nan 8.230 nan 0.000 0.514 65 G N -0.024 108.223 108.800 -0.921 0.000 3.225 65 G HA2 -0.036 3.924 3.960 0.000 0.000 0.686 65 G HA3 -0.036 3.924 3.960 0.000 0.000 0.686 65 G C -0.506 174.248 174.900 -0.243 0.000 1.105 65 G CA -0.135 44.177 45.100 -1.314 0.000 0.831 65 G HN 1.083 nan 8.290 nan 0.000 0.578 66 H N 0.135 119.081 119.070 -0.207 0.000 3.297 66 H HA 0.313 4.869 4.556 0.000 0.000 0.254 66 H C -0.128 175.209 175.328 0.016 0.000 1.192 66 H CA 0.232 56.233 56.048 -0.078 0.000 1.058 66 H CB 0.652 30.316 29.762 -0.164 0.000 1.777 66 H HN 0.534 nan 8.280 nan 0.000 0.696 67 E N 1.272 121.265 120.200 -0.345 0.000 2.489 67 E HA 0.516 4.866 4.350 0.000 0.000 0.232 67 E C -0.385 176.181 176.600 -0.057 0.000 0.990 67 E CA -0.553 55.741 56.400 -0.177 0.000 0.768 67 E CB 1.655 31.221 29.700 -0.222 0.000 1.270 67 E HN 0.549 nan 8.360 nan 0.000 0.423 68 G N 0.883 109.670 108.800 -0.021 0.000 2.733 68 G HA2 0.821 4.781 3.960 0.000 0.000 0.288 68 G HA3 0.821 4.781 3.960 0.000 0.000 0.288 68 G C -1.486 173.409 174.900 -0.008 0.000 1.373 68 G CA -0.658 44.441 45.100 -0.002 0.000 0.895 68 G HN 0.377 nan 8.290 nan 0.000 0.479 69 A N -1.061 121.750 122.820 -0.014 0.000 2.517 69 A HA 0.959 5.279 4.320 0.000 0.000 0.297 69 A C -0.022 177.545 177.584 -0.028 0.000 1.050 69 A CA 0.268 52.294 52.037 -0.017 0.000 0.694 69 A CB 1.604 20.593 19.000 -0.019 0.000 1.277 69 A HN 2.133 nan 8.150 nan 0.000 0.400 70 G N 0.070 108.855 108.800 -0.024 0.000 2.753 70 G HA2 0.657 4.617 3.960 0.000 0.000 0.303 70 G HA3 0.657 4.617 3.960 0.000 0.000 0.303 70 G C -1.519 173.368 174.900 -0.022 0.000 1.242 70 G CA -0.513 44.564 45.100 -0.038 0.000 0.810 70 G HN 0.844 nan 8.290 nan 0.000 0.515 71 I N 0.445 121.001 120.570 -0.023 0.000 2.545 71 I HA 0.361 4.531 4.170 0.000 0.000 0.292 71 I C -0.204 175.925 176.117 0.019 0.000 1.040 71 I CA -1.092 60.208 61.300 -0.001 0.000 1.068 71 I CB 2.402 40.401 38.000 -0.001 0.000 1.251 71 I HN 0.139 nan 8.210 nan 0.000 0.424 72 V N 5.367 125.298 119.914 0.028 0.000 2.485 72 V HA -0.024 4.097 4.120 0.000 0.000 0.287 72 V C 1.293 177.423 176.094 0.060 0.000 1.022 72 V CA 0.311 62.636 62.300 0.042 0.000 1.067 72 V CB 0.734 32.575 31.823 0.031 0.000 0.967 72 V HN 0.867 nan 8.190 nan 0.000 0.479 73 E N 3.314 123.571 120.200 0.094 0.000 2.166 73 E HA 0.020 4.370 4.350 0.000 0.000 0.192 73 E C 0.606 177.244 176.600 0.063 0.000 0.967 73 E CA 1.045 57.514 56.400 0.115 0.000 0.840 73 E CB 0.758 30.590 29.700 0.220 0.000 0.795 73 E HN 0.875 nan 8.360 nan 0.000 0.470 74 S N -0.868 114.861 115.700 0.049 0.000 2.597 74 S HA 0.443 4.913 4.470 0.000 0.000 0.274 74 S C -0.711 173.897 174.600 0.014 0.000 1.132 74 S CA -0.470 57.743 58.200 0.021 0.000 0.835 74 S CB 1.324 64.528 63.200 0.007 0.000 1.092 74 S HN 0.155 nan 8.310 nan 0.000 0.457 75 V N -0.365 119.549 119.914 -0.000 0.000 2.864 75 V HA 1.026 5.146 4.120 0.000 0.000 0.314 75 V C 0.694 176.771 176.094 -0.030 0.000 1.073 75 V CA -0.044 62.250 62.300 -0.010 0.000 0.956 75 V CB 1.064 32.881 31.823 -0.010 0.000 1.023 75 V HN 1.476 nan 8.190 nan 0.000 0.435 76 G N 1.069 109.843 108.800 -0.043 0.000 2.563 76 G HA2 0.391 4.351 3.960 0.000 0.000 0.283 76 G HA3 0.391 4.351 3.960 0.000 0.000 0.283 76 G C -0.203 174.631 174.900 -0.109 0.000 1.309 76 G CA -0.516 44.544 45.100 -0.068 0.000 1.022 76 G HN 1.119 nan 8.290 nan 0.000 0.501 77 E N -0.786 119.337 120.200 -0.128 0.000 2.413 77 E HA 0.337 4.687 4.350 0.000 0.000 0.263 77 E C 1.328 177.745 176.600 -0.306 0.000 1.015 77 E CA 0.798 57.103 56.400 -0.158 0.000 0.916 77 E CB 0.091 29.718 29.700 -0.121 0.000 0.947 77 E HN 1.036 nan 8.360 nan 0.000 0.440 78 G N 2.690 111.339 108.800 -0.252 0.000 2.225 78 G HA2 -0.274 3.686 3.960 0.000 0.000 0.254 78 G HA3 -0.274 3.686 3.960 0.000 0.000 0.254 78 G C 0.136 174.899 174.900 -0.229 0.000 0.988 78 G CA 0.166 45.072 45.100 -0.324 0.000 0.625 78 G HN 0.524 nan 8.290 nan 0.000 0.527 79 V N 2.246 122.051 119.914 -0.181 0.000 2.427 79 V HA 0.515 4.635 4.120 0.000 0.000 0.268 79 V C 1.484 177.567 176.094 -0.018 0.000 1.046 79 V CA 1.192 63.464 62.300 -0.047 0.000 0.970 79 V CB 1.059 32.862 31.823 -0.033 0.000 1.001 79 V HN 0.751 nan 8.190 nan 0.000 0.476 80 T N 0.865 115.427 114.554 0.013 0.000 2.954 80 T HA 0.122 4.472 4.350 0.000 0.000 0.252 80 T C 1.281 175.991 174.700 0.015 0.000 0.983 80 T CA -0.249 61.857 62.100 0.010 0.000 0.941 80 T CB 0.055 68.932 68.868 0.014 0.000 1.141 80 T HN 0.483 nan 8.240 nan 0.000 0.500 81 K N 0.735 121.149 120.400 0.024 0.000 2.366 81 K HA 0.331 4.651 4.320 0.000 0.000 0.198 81 K C 0.218 176.829 176.600 0.017 0.000 1.044 81 K CA 0.489 56.788 56.287 0.021 0.000 0.973 81 K CB -0.010 32.505 32.500 0.025 0.000 0.767 81 K HN 0.368 nan 8.250 nan 0.000 0.475 82 L N 0.973 122.206 121.223 0.016 0.000 2.354 82 L HA 0.421 4.761 4.340 0.000 0.000 0.264 82 L C -0.713 176.163 176.870 0.010 0.000 1.008 82 L CA -1.001 53.847 54.840 0.014 0.000 0.819 82 L CB 2.038 44.107 42.059 0.017 0.000 1.339 82 L HN -0.031 nan 8.230 nan 0.000 0.420 83 K N 0.914 121.321 120.400 0.011 0.000 2.555 83 K HA 0.804 5.124 4.320 0.000 0.000 0.279 83 K C -1.166 175.442 176.600 0.013 0.000 0.986 83 K CA -0.946 55.347 56.287 0.009 0.000 0.880 83 K CB 1.726 34.230 32.500 0.007 0.000 1.474 83 K HN 0.493 nan 8.250 nan 0.000 0.433 84 A N 0.360 123.189 122.820 0.014 0.000 2.567 84 A HA 0.406 4.726 4.320 0.000 0.000 0.240 84 A C 1.285 178.881 177.584 0.020 0.000 1.053 84 A CA 1.315 53.365 52.037 0.021 0.000 0.755 84 A CB -1.240 17.772 19.000 0.020 0.000 0.978 84 A HN 1.558 nan 8.150 nan 0.000 0.507 85 G N 1.953 110.767 108.800 0.024 0.000 2.234 85 G HA2 -0.188 3.772 3.960 0.000 0.000 0.235 85 G HA3 -0.188 3.772 3.960 0.000 0.000 0.235 85 G C -0.005 174.905 174.900 0.016 0.000 0.997 85 G CA 0.237 45.349 45.100 0.020 0.000 0.623 85 G HN 0.829 nan 8.290 nan 0.000 0.514 86 D N 1.702 122.111 120.400 0.015 0.000 2.443 86 D HA 0.438 5.078 4.640 0.000 0.000 0.239 86 D C 0.616 176.922 176.300 0.011 0.000 1.136 86 D CA 0.770 54.777 54.000 0.012 0.000 0.879 86 D CB 0.913 41.721 40.800 0.013 0.000 1.195 86 D HN 0.119 nan 8.370 nan 0.000 0.443 87 T N 1.404 115.964 114.554 0.009 0.000 2.780 87 T HA 0.471 4.821 4.350 0.000 0.000 0.294 87 T C 0.285 174.989 174.700 0.006 0.000 0.949 87 T CA -0.545 61.560 62.100 0.007 0.000 1.074 87 T CB 0.656 69.529 68.868 0.009 0.000 0.910 87 T HN 0.260 nan 8.240 nan 0.000 0.501 88 V N 1.235 121.152 119.914 0.004 0.000 3.182 88 V HA 0.767 4.887 4.120 0.000 0.000 0.308 88 V C -1.300 174.794 176.094 -0.001 0.000 1.240 88 V CA -1.230 61.072 62.300 0.003 0.000 1.063 88 V CB 2.073 33.900 31.823 0.007 0.000 1.076 88 V HN 0.783 nan 8.190 nan 0.000 0.446 89 I N 1.636 122.205 120.570 -0.001 0.000 2.478 89 I HA 0.530 4.701 4.170 0.000 0.000 0.287 89 I C -2.743 173.371 176.117 -0.006 0.000 1.042 89 I CA -2.037 59.261 61.300 -0.003 0.000 1.067 89 I CB 2.900 40.898 38.000 -0.002 0.000 1.233 89 I HN 0.521 nan 8.210 nan 0.000 0.431 90 P HA 0.266 nan 4.420 nan 0.000 0.271 90 P C -1.188 176.093 177.300 -0.032 0.000 1.218 90 P CA -0.086 63.014 63.100 0.000 0.000 0.780 90 P CB 0.538 32.255 31.700 0.028 0.000 0.901 91 L N 3.183 124.362 121.223 -0.073 0.000 2.349 91 L HA 0.371 4.711 4.340 0.000 0.000 0.278 91 L C 1.042 177.796 176.870 -0.192 0.000 0.996 91 L CA -0.749 53.966 54.840 -0.209 0.000 0.825 91 L CB 1.366 43.286 42.059 -0.231 0.000 1.243 91 L HN 0.494 nan 8.230 nan 0.000 0.412 92 Y N 1.855 121.996 120.300 -0.264 0.000 2.516 92 Y HA 0.246 4.796 4.550 0.000 0.000 0.291 92 Y C 0.655 176.405 175.900 -0.251 0.000 1.131 92 Y CA -0.087 57.868 58.100 -0.241 0.000 1.281 92 Y CB 0.113 38.423 38.460 -0.251 0.000 1.013 92 Y HN 0.220 nan 8.280 nan 0.000 0.554 93 I N 5.103 125.315 120.570 -0.597 0.000 2.371 93 I HA 0.302 4.472 4.170 0.000 0.000 0.282 93 I C -2.395 173.557 176.117 -0.274 0.000 1.031 93 I CA -2.958 58.107 61.300 -0.392 0.000 1.180 93 I CB 0.862 38.576 38.000 -0.477 0.000 1.336 93 I HN 0.034 nan 8.210 nan 0.000 0.467 94 P HA 0.185 nan 4.420 nan 0.000 0.297 94 P C -0.838 176.427 177.300 -0.058 0.000 1.303 94 P CA -0.431 62.608 63.100 -0.103 0.000 0.753 94 P CB 1.434 33.084 31.700 -0.083 0.000 1.281 95 Q N -0.577 119.203 119.800 -0.032 0.000 2.961 95 Q HA 0.219 4.559 4.340 0.000 0.000 0.223 95 Q C 0.605 176.602 176.000 -0.004 0.000 0.859 95 Q CA -0.409 55.394 55.803 -0.001 0.000 0.771 95 Q CB 0.186 28.936 28.738 0.021 0.000 1.389 95 Q HN 0.606 nan 8.270 nan 0.000 0.460 96 C N 0.304 119.599 119.300 -0.009 0.000 2.468 96 C HA 0.370 4.831 4.460 0.000 0.000 0.277 96 C C 1.645 176.633 174.990 -0.004 0.000 1.400 96 C CA 0.882 59.890 59.018 -0.017 0.000 1.770 96 C CB -0.982 26.742 27.740 -0.027 0.000 1.905 96 C HN 1.057 nan 8.230 nan 0.000 0.519 97 G N 0.713 109.522 108.800 0.015 0.000 2.189 97 G HA2 -0.289 3.671 3.960 0.000 0.000 0.267 97 G HA3 -0.289 3.671 3.960 0.000 0.000 0.267 97 G C 0.553 175.463 174.900 0.017 0.000 0.975 97 G CA 0.881 45.993 45.100 0.021 0.000 0.644 97 G HN 0.700 nan 8.290 nan 0.000 0.537 98 E N -1.089 119.119 120.200 0.015 0.000 2.485 98 E HA 0.214 4.565 4.350 0.000 0.000 0.213 98 E C 1.763 178.378 176.600 0.025 0.000 0.923 98 E CA 0.187 56.594 56.400 0.011 0.000 1.054 98 E CB 0.465 30.163 29.700 -0.004 0.000 1.077 98 E HN 0.788 nan 8.360 nan 0.000 0.509 99 C N 0.254 119.583 119.300 0.047 0.000 2.470 99 C HA 0.325 4.786 4.460 0.000 0.000 0.350 99 C C 1.886 176.933 174.990 0.096 0.000 1.341 99 C CA -0.658 58.409 59.018 0.082 0.000 2.440 99 C CB 1.378 29.189 27.740 0.119 0.000 2.295 99 C HN 0.266 nan 8.230 nan 0.000 0.645 100 K N -0.309 120.155 120.400 0.106 0.000 2.113 100 K HA -0.162 4.158 4.320 0.000 0.000 0.208 100 K C 1.548 178.095 176.600 -0.089 0.000 1.047 100 K CA 2.185 58.464 56.287 -0.013 0.000 0.928 100 K CB -0.278 32.186 32.500 -0.061 0.000 0.716 100 K HN 0.789 nan 8.250 nan 0.000 0.446 101 F N 0.328 120.275 119.950 -0.006 0.000 2.149 101 F HA -0.105 4.422 4.527 0.000 0.000 0.294 101 F C 2.602 178.402 175.800 0.001 0.000 1.095 101 F CA 0.593 58.592 58.000 -0.002 0.000 1.276 101 F CB -0.731 38.267 39.000 -0.002 0.000 1.023 101 F HN 0.081 nan 8.300 nan 0.000 0.480 102 C N 0.337 119.753 119.300 0.192 0.000 2.422 102 C HA -0.128 4.332 4.460 0.000 0.000 0.279 102 C C 2.748 177.775 174.990 0.063 0.000 1.305 102 C CA 0.690 59.772 59.018 0.107 0.000 1.757 102 C CB -1.363 26.423 27.740 0.077 0.000 1.962 102 C HN 0.414 nan 8.230 nan 0.000 0.499 103 L N 0.570 121.818 121.223 0.042 0.000 2.478 103 L HA 0.031 4.371 4.340 0.000 0.000 0.223 103 L C 0.971 177.838 176.870 -0.005 0.000 1.140 103 L CA 0.526 55.373 54.840 0.013 0.000 0.842 103 L CB -0.475 41.583 42.059 -0.001 0.000 0.953 103 L HN 0.413 nan 8.230 nan 0.000 0.452 104 N N 0.402 119.094 118.700 -0.014 0.000 2.422 104 N HA 0.147 4.887 4.740 0.000 0.000 0.266 104 N C -1.961 173.547 175.510 -0.003 0.000 1.007 104 N CA -1.684 51.345 53.050 -0.035 0.000 0.941 104 N CB 1.958 40.387 38.487 -0.098 0.000 1.115 104 N HN -0.199 nan 8.380 nan 0.000 0.492 105 P HA -0.049 nan 4.420 nan 0.000 0.221 105 P C 0.361 177.661 177.300 0.000 0.000 1.145 105 P CA 1.257 64.360 63.100 0.005 0.000 0.795 105 P CB 0.353 32.052 31.700 -0.001 0.000 0.775 106 K N -1.634 118.761 120.400 -0.008 0.000 2.487 106 K HA 0.106 4.427 4.320 0.000 0.000 0.192 106 K C 0.727 177.334 176.600 0.012 0.000 1.027 106 K CA 0.447 56.729 56.287 -0.009 0.000 1.054 106 K CB 0.099 32.588 32.500 -0.018 0.000 0.824 106 K HN 0.108 nan 8.250 nan 0.000 0.510 107 T N 0.009 114.587 114.554 0.041 0.000 2.843 107 T HA 0.174 4.524 4.350 0.000 0.000 0.302 107 T C -0.900 173.870 174.700 0.116 0.000 1.232 107 T CA -0.886 61.271 62.100 0.095 0.000 1.009 107 T CB 1.147 70.125 68.868 0.184 0.000 1.254 107 T HN 0.194 nan 8.240 nan 0.000 0.504 108 N N 2.334 121.109 118.700 0.126 0.000 2.143 108 N HA 0.122 4.862 4.740 0.000 0.000 0.222 108 N C 0.051 175.621 175.510 0.099 0.000 1.264 108 N CA -0.209 52.914 53.050 0.123 0.000 0.897 108 N CB -0.047 38.522 38.487 0.136 0.000 1.092 108 N HN 0.516 nan 8.380 nan 0.000 0.516 109 L N 1.905 123.188 121.223 0.101 0.000 2.437 109 L HA 0.187 4.527 4.340 0.000 0.000 0.243 109 L C 0.598 177.334 176.870 -0.223 0.000 1.346 109 L CA -0.575 54.229 54.840 -0.060 0.000 1.233 109 L CB -0.601 41.389 42.059 -0.115 0.000 1.436 109 L HN 0.171 nan 8.230 nan 0.000 0.416 110 C N 2.254 121.498 119.300 -0.094 0.000 2.563 110 C HA -0.019 4.441 4.460 0.000 0.000 0.411 110 C C 1.636 176.492 174.990 -0.223 0.000 1.386 110 C CA -0.125 58.838 59.018 -0.091 0.000 1.703 110 C CB 0.227 27.943 27.740 -0.039 0.000 2.596 110 C HN 0.694 nan 8.230 nan 0.000 0.605 111 Q N 3.108 122.772 119.800 -0.226 0.000 2.217 111 Q HA 0.038 4.378 4.340 0.000 0.000 0.217 111 Q C 1.738 177.674 176.000 -0.106 0.000 0.844 111 Q CA -0.045 55.619 55.803 -0.232 0.000 0.957 111 Q CB -0.087 28.470 28.738 -0.302 0.000 1.127 111 Q HN 0.832 nan 8.270 nan 0.000 0.503 112 K N 2.291 122.651 120.400 -0.066 0.000 2.089 112 K HA -0.147 4.173 4.320 0.000 0.000 0.210 112 K C 1.621 178.185 176.600 -0.059 0.000 1.048 112 K CA 1.566 57.825 56.287 -0.048 0.000 0.926 112 K CB -0.110 32.364 32.500 -0.043 0.000 0.714 112 K HN 0.427 nan 8.250 nan 0.000 0.448 113 I N -4.056 116.470 120.570 -0.073 0.000 3.966 113 I HA 0.304 4.475 4.170 0.000 0.000 0.324 113 I C 1.426 177.495 176.117 -0.079 0.000 1.517 113 I CA -0.529 60.728 61.300 -0.072 0.000 1.117 113 I CB 0.354 38.309 38.000 -0.074 0.000 1.190 113 I HN -0.082 nan 8.210 nan 0.000 0.466 114 R N 1.477 121.923 120.500 -0.089 0.000 2.103 114 R HA -0.104 4.236 4.340 0.000 0.000 0.242 114 R C 1.906 178.161 176.300 -0.075 0.000 1.142 114 R CA 2.130 58.174 56.100 -0.094 0.000 0.960 114 R CB -0.099 30.130 30.300 -0.119 0.000 0.858 114 R HN 0.413 nan 8.270 nan 0.000 0.439 115 V N 0.465 120.341 119.914 -0.062 0.000 2.233 115 V HA -0.299 3.821 4.120 0.000 0.000 0.247 115 V C 2.493 178.560 176.094 -0.045 0.000 1.050 115 V CA 2.451 64.723 62.300 -0.047 0.000 1.010 115 V CB -0.895 30.906 31.823 -0.037 0.000 0.637 115 V HN 0.647 nan 8.190 nan 0.000 0.444 116 T N -1.742 112.782 114.554 -0.049 0.000 2.821 116 T HA -0.301 4.049 4.350 0.000 0.000 0.267 116 T C 1.819 176.485 174.700 -0.057 0.000 1.046 116 T CA 1.756 63.826 62.100 -0.050 0.000 1.139 116 T CB -0.388 68.445 68.868 -0.060 0.000 0.871 116 T HN 0.514 nan 8.240 nan 0.000 0.454 117 Q N 1.312 121.071 119.800 -0.069 0.000 2.124 117 Q HA -0.003 4.337 4.340 0.000 0.000 0.202 117 Q C 2.554 178.516 176.000 -0.065 0.000 0.977 117 Q CA 1.590 57.349 55.803 -0.074 0.000 0.850 117 Q CB -0.761 27.925 28.738 -0.087 0.000 0.901 117 Q HN 0.674 nan 8.270 nan 0.000 0.429 118 G N 0.467 109.230 108.800 -0.062 0.000 2.443 118 G HA2 -0.199 3.761 3.960 0.000 0.000 0.219 118 G HA3 -0.199 3.761 3.960 0.000 0.000 0.219 118 G C 1.076 175.957 174.900 -0.031 0.000 1.131 118 G CA 0.497 45.564 45.100 -0.055 0.000 0.775 118 G HN 0.278 nan 8.290 nan 0.000 0.547 119 K N -0.048 120.339 120.400 -0.021 0.000 2.404 119 K HA 0.264 4.584 4.320 0.000 0.000 0.194 119 K C 1.390 178.001 176.600 0.019 0.000 1.023 119 K CA 0.319 56.604 56.287 -0.003 0.000 1.094 119 K CB 0.394 32.892 32.500 -0.003 0.000 0.841 119 K HN 0.259 nan 8.250 nan 0.000 0.523 120 G N 1.897 110.714 108.800 0.027 0.000 2.198 120 G HA2 -0.255 3.705 3.960 0.000 0.000 0.257 120 G HA3 -0.255 3.705 3.960 0.000 0.000 0.257 120 G C -0.178 174.801 174.900 0.132 0.000 1.042 120 G CA 0.096 45.255 45.100 0.098 0.000 0.791 120 G HN 0.164 nan 8.290 nan 0.000 0.502 121 L N -0.911 120.323 121.223 0.019 0.000 2.301 121 L HA 0.717 5.057 4.340 0.000 0.000 0.264 121 L C 0.849 177.598 176.870 -0.202 0.000 1.016 121 L CA -1.630 53.182 54.840 -0.047 0.000 0.821 121 L CB 1.301 43.348 42.059 -0.019 0.000 1.346 121 L HN -0.023 nan 8.230 nan 0.000 0.429 122 M N 0.900 120.333 119.600 -0.278 0.000 2.163 122 M HA 0.209 4.689 4.480 0.000 0.000 0.305 122 M C -1.496 174.720 176.300 -0.141 0.000 1.166 122 M CA -1.982 53.154 55.300 -0.273 0.000 1.132 122 M CB -0.069 32.377 32.600 -0.257 0.000 1.413 122 M HN 0.222 nan 8.290 nan 0.000 0.478 123 P HA -0.171 nan 4.420 nan 0.000 0.218 123 P C 0.542 177.811 177.300 -0.052 0.000 1.146 123 P CA 1.323 64.380 63.100 -0.072 0.000 0.813 123 P CB -0.055 31.610 31.700 -0.059 0.000 0.778 124 D N -1.569 118.801 120.400 -0.051 0.000 2.349 124 D HA 0.029 4.669 4.640 0.000 0.000 0.224 124 D C 1.329 177.611 176.300 -0.030 0.000 1.029 124 D CA 0.705 54.685 54.000 -0.033 0.000 0.879 124 D CB -0.878 39.907 40.800 -0.026 0.000 0.906 124 D HN 0.208 nan 8.370 nan 0.000 0.528 125 G N 0.099 108.876 108.800 -0.039 0.000 2.157 125 G HA2 -0.235 3.725 3.960 0.000 0.000 0.248 125 G HA3 -0.235 3.725 3.960 0.000 0.000 0.248 125 G C 0.375 175.266 174.900 -0.014 0.000 0.979 125 G CA 0.634 45.718 45.100 -0.025 0.000 0.650 125 G HN 0.838 nan 8.290 nan 0.000 0.529 126 T N -2.636 111.905 114.554 -0.023 0.000 2.907 126 T HA 0.785 5.136 4.350 0.000 0.000 0.290 126 T C -0.194 174.510 174.700 0.007 0.000 1.066 126 T CA 0.244 62.344 62.100 0.000 0.000 1.012 126 T CB 2.203 71.071 68.868 0.000 0.000 1.184 126 T HN 1.129 nan 8.240 nan 0.000 0.522 127 S N -0.791 114.950 115.700 0.068 0.000 2.593 127 S HA 0.476 4.946 4.470 0.000 0.000 0.297 127 S C 0.589 175.238 174.600 0.081 0.000 1.112 127 S CA -0.945 57.357 58.200 0.171 0.000 1.043 127 S CB 0.922 64.260 63.200 0.230 0.000 1.054 127 S HN 0.658 nan 8.310 nan 0.000 0.516 128 R N 1.734 122.257 120.500 0.039 0.000 2.362 128 R HA 0.210 4.550 4.340 0.000 0.000 0.227 128 R C -0.903 175.236 176.300 -0.269 0.000 0.905 128 R CA 0.192 56.183 56.100 -0.182 0.000 1.067 128 R CB -0.346 29.785 30.300 -0.281 0.000 1.078 128 R HN 0.488 nan 8.270 nan 0.000 0.516 129 F N 1.032 120.977 119.950 -0.008 0.000 2.436 129 F HA 0.356 4.883 4.527 0.000 0.000 0.340 129 F C 0.835 176.625 175.800 -0.017 0.000 1.113 129 F CA -0.844 57.121 58.000 -0.058 0.000 1.022 129 F CB 1.688 40.587 39.000 -0.168 0.000 1.128 129 F HN -0.190 nan 8.300 nan 0.000 0.466 130 T N -0.802 113.877 114.554 0.208 0.000 2.903 130 T HA 0.651 5.002 4.350 0.000 0.000 0.299 130 T C -1.357 173.417 174.700 0.123 0.000 1.093 130 T CA -0.927 61.256 62.100 0.138 0.000 1.002 130 T CB 1.557 70.490 68.868 0.109 0.000 1.127 130 T HN 0.853 nan 8.240 nan 0.000 0.488 131 C N 2.877 122.260 119.300 0.139 0.000 2.832 131 C HA 0.594 5.054 4.460 0.000 0.000 0.383 131 C C -0.266 174.878 174.990 0.256 0.000 1.046 131 C CA -0.554 58.570 59.018 0.177 0.000 1.242 131 C CB -0.450 27.367 27.740 0.128 0.000 1.693 131 C HN 1.169 nan 8.230 nan 0.000 0.497 132 K N 4.316 124.829 120.400 0.190 0.000 3.077 132 K HA -0.200 4.120 4.320 0.000 0.000 0.264 132 K C 1.068 177.737 176.600 0.116 0.000 1.008 132 K CA 1.187 57.560 56.287 0.143 0.000 0.740 132 K CB -1.591 30.997 32.500 0.148 0.000 1.273 132 K HN 2.012 nan 8.250 nan 0.000 0.477 133 G N -0.464 108.400 108.800 0.108 0.000 2.179 133 G HA2 -0.354 3.606 3.960 0.000 0.000 0.260 133 G HA3 -0.354 3.606 3.960 0.000 0.000 0.260 133 G C -0.037 174.925 174.900 0.103 0.000 0.977 133 G CA 0.890 46.041 45.100 0.086 0.000 0.641 133 G HN 0.367 nan 8.290 nan 0.000 0.533 134 K N 0.490 120.980 120.400 0.149 0.000 2.156 134 K HA 0.589 4.909 4.320 0.000 0.000 0.250 134 K C -0.184 176.506 176.600 0.150 0.000 0.955 134 K CA -0.514 55.871 56.287 0.163 0.000 0.855 134 K CB 1.404 34.051 32.500 0.246 0.000 1.101 134 K HN 0.055 nan 8.250 nan 0.000 0.434 135 T N 2.643 117.273 114.554 0.128 0.000 2.832 135 T HA 0.285 4.635 4.350 0.000 0.000 0.296 135 T C 0.050 174.816 174.700 0.110 0.000 0.968 135 T CA -0.375 61.795 62.100 0.116 0.000 1.107 135 T CB 0.237 69.165 68.868 0.100 0.000 0.916 135 T HN 0.222 nan 8.240 nan 0.000 0.517 136 I N 3.856 124.487 120.570 0.102 0.000 2.404 136 I HA 0.364 4.534 4.170 0.000 0.000 0.293 136 I C 0.340 176.515 176.117 0.098 0.000 0.992 136 I CA -0.910 60.408 61.300 0.030 0.000 1.149 136 I CB 1.267 39.211 38.000 -0.094 0.000 1.315 136 I HN 0.490 nan 8.210 nan 0.000 0.446 137 L N 5.162 126.418 121.223 0.054 0.000 2.453 137 L HA 0.273 4.613 4.340 0.000 0.000 0.261 137 L C 0.856 177.814 176.870 0.146 0.000 1.179 137 L CA -0.469 54.443 54.840 0.119 0.000 0.813 137 L CB 0.347 42.441 42.059 0.058 0.000 1.110 137 L HN 0.476 nan 8.230 nan 0.000 0.466 138 H N 0.391 119.589 119.070 0.213 0.000 2.546 138 H HA 0.201 4.757 4.556 0.000 0.000 0.365 138 H C -1.331 174.106 175.328 0.182 0.000 1.220 138 H CA -0.069 56.138 56.048 0.266 0.000 1.386 138 H CB 1.690 31.565 29.762 0.188 0.000 1.510 138 H HN 0.398 nan 8.280 nan 0.000 0.591 139 Y N 0.681 121.052 120.300 0.119 0.000 2.354 139 Y HA 0.150 4.700 4.550 0.000 0.000 0.330 139 Y C 0.164 176.056 175.900 -0.014 0.000 1.011 139 Y CA -0.902 57.190 58.100 -0.013 0.000 1.099 139 Y CB 0.694 39.094 38.460 -0.100 0.000 1.179 139 Y HN 0.792 nan 8.280 nan 0.000 0.442 140 M N 4.921 124.200 119.600 -0.535 0.000 2.612 140 M HA -0.297 4.183 4.480 0.000 0.000 0.194 140 M C 1.169 177.378 176.300 -0.152 0.000 0.530 140 M CA 1.560 56.576 55.300 -0.473 0.000 0.548 140 M CB -1.612 30.521 32.600 -0.778 0.000 2.013 140 M HN 1.264 nan 8.290 nan 0.000 0.711 141 G N -0.810 107.956 108.800 -0.056 0.000 2.186 141 G HA2 -0.397 3.563 3.960 0.000 0.000 0.266 141 G HA3 -0.397 3.563 3.960 0.000 0.000 0.266 141 G C 0.556 175.494 174.900 0.063 0.000 0.982 141 G CA 1.806 46.905 45.100 -0.001 0.000 0.670 141 G HN 0.853 nan 8.290 nan 0.000 0.533 142 T N -4.602 110.009 114.554 0.095 0.000 3.125 142 T HA 0.431 4.782 4.350 0.000 0.000 0.252 142 T C 1.275 176.076 174.700 0.169 0.000 0.981 142 T CA 1.143 63.314 62.100 0.118 0.000 1.069 142 T CB 0.121 69.043 68.868 0.091 0.000 1.091 142 T HN 1.249 nan 8.240 nan 0.000 0.460 143 S N 2.279 118.075 115.700 0.160 0.000 3.405 143 S HA -0.159 4.311 4.470 0.000 0.000 0.373 143 S C 1.098 175.728 174.600 0.050 0.000 0.939 143 S CA 0.779 59.039 58.200 0.101 0.000 1.295 143 S CB -1.853 61.459 63.200 0.187 0.000 0.919 143 S HN 1.028 nan 8.310 nan 0.000 0.535 144 T N -2.374 112.159 114.554 -0.035 0.000 3.118 144 T HA 0.097 4.447 4.350 0.000 0.000 0.260 144 T C 0.651 175.467 174.700 0.193 0.000 1.139 144 T CA 0.281 62.398 62.100 0.028 0.000 1.085 144 T CB -0.273 68.597 68.868 0.002 0.000 0.934 144 T HN 0.373 nan 8.240 nan 0.000 0.518 145 F N 2.681 122.675 119.950 0.073 0.000 2.869 145 F HA 0.610 5.137 4.527 0.000 0.000 0.298 145 F C 0.905 176.802 175.800 0.162 0.000 1.235 145 F CA -1.472 56.621 58.000 0.155 0.000 1.402 145 F CB -1.372 37.713 39.000 0.141 0.000 1.142 145 F HN 0.192 nan 8.300 nan 0.000 0.529 146 S N -0.925 114.880 115.700 0.174 0.000 2.564 146 S HA 0.337 4.807 4.470 0.000 0.000 0.274 146 S C 0.894 175.423 174.600 -0.119 0.000 1.124 146 S CA -0.555 57.682 58.200 0.062 0.000 0.869 146 S CB 1.299 64.503 63.200 0.006 0.000 1.105 146 S HN 0.329 nan 8.310 nan 0.000 0.472 147 E N 1.003 121.114 120.200 -0.149 0.000 2.150 147 E HA -0.042 4.308 4.350 0.000 0.000 0.193 147 E C -0.706 175.622 176.600 -0.452 0.000 0.985 147 E CA 1.180 57.390 56.400 -0.317 0.000 0.814 147 E CB 0.110 29.718 29.700 -0.152 0.000 0.752 147 E HN 0.581 nan 8.360 nan 0.000 0.466 148 Y N -0.858 119.465 120.300 0.038 0.000 2.386 148 Y HA 0.300 4.851 4.550 0.000 0.000 0.334 148 Y C -0.001 176.019 175.900 0.200 0.000 1.002 148 Y CA -0.685 57.469 58.100 0.089 0.000 1.068 148 Y CB 2.361 40.871 38.460 0.083 0.000 1.203 148 Y HN -0.286 nan 8.280 nan 0.000 0.443 149 T N 2.021 116.764 114.554 0.314 0.000 2.916 149 T HA 0.820 5.170 4.350 0.000 0.000 0.292 149 T C -1.706 173.130 174.700 0.227 0.000 1.064 149 T CA -0.575 61.758 62.100 0.388 0.000 1.011 149 T CB 1.239 70.308 68.868 0.334 0.000 1.152 149 T HN 0.326 nan 8.240 nan 0.000 0.510 150 V N 3.529 123.539 119.914 0.161 0.000 2.531 150 V HA 0.709 4.829 4.120 0.000 0.000 0.301 150 V C -0.069 176.075 176.094 0.084 0.000 1.034 150 V CA -0.623 61.720 62.300 0.072 0.000 0.865 150 V CB 1.324 33.128 31.823 -0.031 0.000 0.995 150 V HN 0.874 nan 8.190 nan 0.000 0.424 151 V N 2.070 122.008 119.914 0.040 0.000 3.074 151 V HA 1.021 5.141 4.120 0.000 0.000 0.314 151 V C 0.275 176.355 176.094 -0.023 0.000 1.117 151 V CA -0.916 61.388 62.300 0.007 0.000 1.014 151 V CB 1.869 33.711 31.823 0.032 0.000 1.057 151 V HN 1.105 nan 8.190 nan 0.000 0.438 152 A N 1.731 124.525 122.820 -0.044 0.000 2.445 152 A HA 0.357 4.678 4.320 0.000 0.000 0.242 152 A C 1.124 178.704 177.584 -0.006 0.000 1.075 152 A CA 0.426 52.443 52.037 -0.032 0.000 0.777 152 A CB -0.014 18.955 19.000 -0.051 0.000 1.013 152 A HN 1.235 nan 8.150 nan 0.000 0.493 153 D N 1.412 121.825 120.400 0.022 0.000 2.309 153 D HA -0.207 4.433 4.640 0.000 0.000 0.212 153 D C 1.189 177.497 176.300 0.013 0.000 0.968 153 D CA 1.594 55.615 54.000 0.035 0.000 0.882 153 D CB -0.486 40.368 40.800 0.091 0.000 0.918 153 D HN 0.694 nan 8.370 nan 0.000 0.503 154 I N -2.685 117.880 120.570 -0.009 0.000 3.684 154 I HA 0.139 4.309 4.170 0.000 0.000 0.304 154 I C 0.611 176.708 176.117 -0.032 0.000 1.278 154 I CA -0.058 61.228 61.300 -0.022 0.000 1.272 154 I CB -0.009 37.968 38.000 -0.038 0.000 1.029 154 I HN -0.236 nan 8.210 nan 0.000 0.458 155 S N 1.031 116.712 115.700 -0.032 0.000 2.573 155 S HA 0.400 4.870 4.470 0.000 0.000 0.244 155 S C 0.114 174.693 174.600 -0.035 0.000 0.984 155 S CA -0.341 57.831 58.200 -0.047 0.000 1.001 155 S CB 0.214 63.388 63.200 -0.044 0.000 0.788 155 S HN 0.210 nan 8.310 nan 0.000 0.456 156 V N 1.417 121.318 119.914 -0.021 0.000 2.709 156 V HA 0.791 4.911 4.120 0.000 0.000 0.308 156 V C -0.448 175.642 176.094 -0.007 0.000 1.062 156 V CA -1.034 61.260 62.300 -0.010 0.000 0.901 156 V CB 1.726 33.551 31.823 0.003 0.000 1.003 156 V HN 0.293 nan 8.190 nan 0.000 0.425 157 A N 3.650 126.466 122.820 -0.006 0.000 2.287 157 A HA 0.662 4.982 4.320 0.000 0.000 0.317 157 A C -0.308 177.277 177.584 0.001 0.000 1.220 157 A CA -0.646 51.391 52.037 -0.001 0.000 0.835 157 A CB 0.788 19.788 19.000 -0.000 0.000 1.180 157 A HN 0.797 nan 8.150 nan 0.000 0.500 158 K N 3.722 124.124 120.400 0.004 0.000 2.312 158 K HA 0.520 4.841 4.320 0.000 0.000 0.287 158 K C -0.350 176.252 176.600 0.003 0.000 1.062 158 K CA -0.216 56.074 56.287 0.005 0.000 0.934 158 K CB 0.225 32.730 32.500 0.007 0.000 1.027 158 K HN 0.753 nan 8.250 nan 0.000 0.478 159 I N -0.500 120.073 120.570 0.004 0.000 3.170 159 I HA 0.381 4.551 4.170 0.000 0.000 0.312 159 I C -0.210 175.913 176.117 0.009 0.000 1.085 159 I CA -1.165 60.138 61.300 0.005 0.000 0.999 159 I CB 1.413 39.416 38.000 0.006 0.000 1.233 159 I HN 0.487 nan 8.210 nan 0.000 0.467 160 D N 3.238 123.646 120.400 0.012 0.000 2.581 160 D HA 0.024 4.664 4.640 0.000 0.000 0.238 160 D C -1.738 174.572 176.300 0.016 0.000 1.145 160 D CA -0.889 53.118 54.000 0.013 0.000 0.866 160 D CB 1.301 42.111 40.800 0.016 0.000 1.151 160 D HN 0.342 nan 8.370 nan 0.000 0.500 161 P HA -0.021 nan 4.420 nan 0.000 0.228 161 P C 1.196 178.503 177.300 0.013 0.000 1.151 161 P CA 0.617 63.724 63.100 0.011 0.000 0.770 161 P CB 0.240 31.944 31.700 0.007 0.000 0.786 162 L N -2.016 119.215 121.223 0.012 0.000 2.554 162 L HA 0.208 4.548 4.340 0.000 0.000 0.225 162 L C 1.031 177.918 176.870 0.028 0.000 1.104 162 L CA -0.398 54.449 54.840 0.011 0.000 0.866 162 L CB -0.370 41.687 42.059 -0.003 0.000 1.047 162 L HN -0.146 nan 8.230 nan 0.000 0.468 163 A N 2.124 124.973 122.820 0.048 0.000 2.524 163 A HA 0.240 4.561 4.320 0.000 0.000 0.250 163 A C -2.083 175.558 177.584 0.095 0.000 1.078 163 A CA -0.884 51.215 52.037 0.104 0.000 0.761 163 A CB -0.589 18.483 19.000 0.119 0.000 1.012 163 A HN -0.023 nan 8.150 nan 0.000 0.500 164 P HA 0.095 nan 4.420 nan 0.000 0.269 164 P C 0.714 178.048 177.300 0.057 0.000 1.252 164 P CA -0.041 63.112 63.100 0.087 0.000 0.780 164 P CB 0.577 32.343 31.700 0.111 0.000 0.829 165 L N 2.423 123.662 121.223 0.027 0.000 2.187 165 L HA -0.162 4.178 4.340 0.000 0.000 0.213 165 L C 1.816 178.682 176.870 -0.007 0.000 1.100 165 L CA 1.477 56.319 54.840 0.003 0.000 0.765 165 L CB -0.816 41.239 42.059 -0.007 0.000 0.904 165 L HN 0.376 nan 8.230 nan 0.000 0.437 166 D N -0.744 119.659 120.400 0.004 0.000 2.352 166 D HA -0.104 4.536 4.640 0.000 0.000 0.232 166 D C 1.494 177.794 176.300 0.000 0.000 1.055 166 D CA 0.608 54.611 54.000 0.004 0.000 0.891 166 D CB 0.333 41.141 40.800 0.014 0.000 0.897 166 D HN 0.207 nan 8.370 nan 0.000 0.529 167 K N -0.273 120.116 120.400 -0.019 0.000 2.418 167 K HA 0.092 4.412 4.320 0.000 0.000 0.208 167 K C 1.900 178.400 176.600 -0.166 0.000 1.261 167 K CA 0.895 57.140 56.287 -0.071 0.000 0.874 167 K CB -0.207 32.263 32.500 -0.050 0.000 1.451 167 K HN 0.015 nan 8.250 nan 0.000 0.466 168 V N 0.708 120.516 119.914 -0.176 0.000 3.186 168 V HA -0.209 3.911 4.120 0.000 0.000 0.270 168 V C 1.994 178.018 176.094 -0.117 0.000 1.149 168 V CA 1.526 63.708 62.300 -0.198 0.000 1.160 168 V CB -1.891 29.868 31.823 -0.107 0.000 0.758 168 V HN 0.430 nan 8.190 nan 0.000 0.516 169 C N -0.323 118.930 119.300 -0.077 0.000 2.419 169 C HA -0.006 4.454 4.460 0.000 0.000 0.281 169 C C 2.375 177.331 174.990 -0.057 0.000 1.336 169 C CA 0.500 59.489 59.018 -0.048 0.000 1.770 169 C CB -1.880 25.844 27.740 -0.027 0.000 1.929 169 C HN 0.577 nan 8.230 nan 0.000 0.509 170 L N 0.392 121.559 121.223 -0.094 0.000 2.362 170 L HA 0.015 4.355 4.340 0.000 0.000 0.219 170 L C 2.515 179.310 176.870 -0.124 0.000 1.134 170 L CA 0.893 55.663 54.840 -0.116 0.000 0.807 170 L CB -0.498 41.461 42.059 -0.167 0.000 0.927 170 L HN 0.392 nan 8.230 nan 0.000 0.447 171 L N -0.379 120.774 121.223 -0.117 0.000 2.552 171 L HA 0.021 4.361 4.340 0.000 0.000 0.227 171 L C 2.368 179.288 176.870 0.084 0.000 1.146 171 L CA 0.373 55.162 54.840 -0.085 0.000 0.858 171 L CB -0.575 41.407 42.059 -0.128 0.000 0.969 171 L HN 0.255 nan 8.230 nan 0.000 0.451 172 G N -1.527 107.325 108.800 0.087 0.000 2.598 172 G HA2 -0.147 3.813 3.960 0.000 0.000 0.215 172 G HA3 -0.147 3.813 3.960 0.000 0.000 0.215 172 G C 1.052 176.168 174.900 0.359 0.000 1.131 172 G CA 0.845 46.040 45.100 0.159 0.000 0.785 172 G HN 0.478 nan 8.290 nan 0.000 0.539 173 C N -2.741 116.780 119.300 0.367 0.000 3.301 173 C HA 0.454 4.915 4.460 0.000 0.000 0.172 173 C C 2.856 178.041 174.990 0.325 0.000 2.629 173 C CA 1.469 60.805 59.018 0.529 0.000 0.959 173 C CB -0.438 27.562 27.740 0.433 0.000 1.292 173 C HN 0.350 nan 8.230 nan 0.000 0.693 174 G N 1.808 110.696 108.800 0.146 0.000 2.514 174 G HA2 -0.169 3.791 3.960 0.000 0.000 0.217 174 G HA3 -0.169 3.791 3.960 0.000 0.000 0.217 174 G C 1.361 176.215 174.900 -0.077 0.000 1.198 174 G CA 1.715 46.841 45.100 0.043 0.000 0.780 174 G HN 0.696 nan 8.290 nan 0.000 0.565 175 I N 0.755 121.160 120.570 -0.275 0.000 2.099 175 I HA -0.216 3.954 4.170 0.000 0.000 0.239 175 I C 3.108 179.151 176.117 -0.123 0.000 1.066 175 I CA 1.519 62.563 61.300 -0.427 0.000 1.324 175 I CB -0.513 37.088 38.000 -0.665 0.000 1.037 175 I HN 0.131 nan 8.210 nan 0.000 0.401 176 S N 0.274 115.915 115.700 -0.097 0.000 2.374 176 S HA -0.206 4.264 4.470 0.000 0.000 0.227 176 S C 2.023 176.676 174.600 0.087 0.000 1.037 176 S CA 2.120 60.275 58.200 -0.074 0.000 1.024 176 S CB -0.499 62.458 63.200 -0.406 0.000 0.861 176 S HN 0.495 nan 8.310 nan 0.000 0.456 177 T N 1.458 116.031 114.554 0.030 0.000 2.643 177 T HA -0.052 4.298 4.350 0.000 0.000 0.264 177 T C 2.107 176.853 174.700 0.078 0.000 1.045 177 T CA 1.397 63.544 62.100 0.078 0.000 1.155 177 T CB -0.998 67.980 68.868 0.184 0.000 0.863 177 T HN 0.545 nan 8.240 nan 0.000 0.420 178 G N 0.026 108.871 108.800 0.076 0.000 2.440 178 G HA2 -0.263 3.698 3.960 0.000 0.000 0.218 178 G HA3 -0.263 3.698 3.960 0.000 0.000 0.218 178 G C 1.439 176.379 174.900 0.067 0.000 1.154 178 G CA 0.861 45.987 45.100 0.042 0.000 0.767 178 G HN 0.503 nan 8.290 nan 0.000 0.552 179 Y N 2.043 122.353 120.300 0.017 0.000 2.145 179 Y HA -0.008 4.542 4.550 0.000 0.000 0.286 179 Y C 2.753 178.709 175.900 0.094 0.000 1.145 179 Y CA 1.386 59.533 58.100 0.079 0.000 1.148 179 Y CB -0.678 37.872 38.460 0.151 0.000 0.981 179 Y HN 0.109 nan 8.280 nan 0.000 0.507 180 G N -0.394 108.454 108.800 0.080 0.000 2.422 180 G HA2 -0.195 3.765 3.960 0.000 0.000 0.218 180 G HA3 -0.195 3.765 3.960 0.000 0.000 0.218 180 G C 1.842 176.496 174.900 -0.411 0.000 1.140 180 G CA 0.839 45.636 45.100 -0.504 0.000 0.775 180 G HN 0.598 nan 8.290 nan 0.000 0.545 181 A N 1.029 123.746 122.820 -0.171 0.000 1.940 181 A HA 0.246 4.567 4.320 0.000 0.000 0.219 181 A C 2.739 180.349 177.584 0.043 0.000 1.176 181 A CA 2.268 54.290 52.037 -0.024 0.000 0.631 181 A CB -0.574 18.480 19.000 0.091 0.000 0.814 181 A HN 0.679 nan 8.150 nan 0.000 0.446 182 A N -0.388 122.356 122.820 -0.126 0.000 1.855 182 A HA 0.110 4.430 4.320 0.000 0.000 0.213 182 A C 2.218 179.708 177.584 -0.158 0.000 1.195 182 A CA 1.862 53.830 52.037 -0.115 0.000 0.610 182 A CB -0.974 17.884 19.000 -0.237 0.000 0.837 182 A HN 1.109 nan 8.150 nan 0.000 0.444 183 V N -2.870 116.862 119.914 -0.302 0.000 3.235 183 V HA 0.071 4.191 4.120 0.000 0.000 0.259 183 V C 1.387 177.280 176.094 -0.335 0.000 1.133 183 V CA 1.636 63.748 62.300 -0.314 0.000 1.128 183 V CB -0.571 31.020 31.823 -0.386 0.000 0.757 183 V HN 0.388 nan 8.190 nan 0.000 0.469 184 N N 0.934 119.374 118.700 -0.432 0.000 2.511 184 N HA 0.048 4.789 4.740 0.000 0.000 0.190 184 N C 1.844 177.209 175.510 -0.242 0.000 1.037 184 N CA 1.808 54.604 53.050 -0.424 0.000 0.895 184 N CB -0.202 37.855 38.487 -0.716 0.000 1.149 184 N HN 0.492 nan 8.380 nan 0.000 0.437 185 T N 1.051 115.493 114.554 -0.188 0.000 2.770 185 T HA 0.098 4.448 4.350 0.000 0.000 0.258 185 T C 1.962 176.657 174.700 -0.010 0.000 1.039 185 T CA 1.339 63.396 62.100 -0.071 0.000 1.143 185 T CB -0.265 68.594 68.868 -0.015 0.000 0.866 185 T HN 0.248 nan 8.240 nan 0.000 0.428 186 A N 0.916 123.747 122.820 0.018 0.000 1.898 186 A HA 0.135 4.455 4.320 0.000 0.000 0.214 186 A C 1.052 178.573 177.584 -0.105 0.000 1.183 186 A CA 0.780 52.823 52.037 0.010 0.000 0.622 186 A CB -0.314 18.683 19.000 -0.006 0.000 0.824 186 A HN 0.505 nan 8.150 nan 0.000 0.444 187 K N -0.691 119.618 120.400 -0.151 0.000 3.148 187 K HA -0.165 4.155 4.320 0.000 0.000 0.267 187 K C -0.354 176.113 176.600 -0.222 0.000 0.996 187 K CA 0.530 56.727 56.287 -0.150 0.000 0.737 187 K CB -2.064 30.390 32.500 -0.077 0.000 1.308 187 K HN 0.723 nan 8.250 nan 0.000 0.470 188 L N -1.040 119.928 121.223 -0.424 0.000 2.485 188 L HA 0.182 4.522 4.340 0.000 0.000 0.275 188 L C 0.357 177.118 176.870 -0.182 0.000 1.207 188 L CA -0.059 54.431 54.840 -0.583 0.000 0.855 188 L CB 0.520 42.194 42.059 -0.641 0.000 1.114 188 L HN -0.032 nan 8.230 nan 0.000 0.485 189 E N 3.209 123.381 120.200 -0.047 0.000 2.318 189 E HA 0.431 4.781 4.350 0.000 0.000 0.265 189 E C -2.329 174.277 176.600 0.011 0.000 1.069 189 E CA -1.808 54.592 56.400 -0.000 0.000 0.893 189 E CB 0.119 29.835 29.700 0.027 0.000 1.076 189 E HN 0.538 nan 8.360 nan 0.000 0.414 190 P HA 0.066 nan 4.420 nan 0.000 0.265 190 P C 0.479 177.791 177.300 0.020 0.000 1.193 190 P CA 1.040 64.148 63.100 0.013 0.000 0.765 190 P CB 0.573 32.277 31.700 0.007 0.000 0.823 191 G N 1.508 110.326 108.800 0.031 0.000 2.195 191 G HA2 -0.239 3.721 3.960 0.000 0.000 0.246 191 G HA3 -0.239 3.721 3.960 0.000 0.000 0.246 191 G C 0.447 175.383 174.900 0.061 0.000 0.984 191 G CA -0.047 45.074 45.100 0.034 0.000 0.633 191 G HN 0.572 nan 8.290 nan 0.000 0.525 192 S N -0.410 115.346 115.700 0.093 0.000 2.566 192 S HA 0.404 4.875 4.470 0.000 0.000 0.280 192 S C 0.564 175.266 174.600 0.170 0.000 1.343 192 S CA 0.114 58.416 58.200 0.171 0.000 1.036 192 S CB 1.918 65.275 63.200 0.262 0.000 0.866 192 S HN 0.734 nan 8.310 nan 0.000 0.526 193 V N 2.859 122.893 119.914 0.201 0.000 2.370 193 V HA 0.337 4.457 4.120 0.000 0.000 0.279 193 V C 0.002 176.229 176.094 0.223 0.000 1.029 193 V CA -0.498 61.904 62.300 0.171 0.000 0.870 193 V CB 0.482 32.394 31.823 0.147 0.000 0.984 193 V HN 1.037 nan 8.190 nan 0.000 0.451 194 C N 3.780 123.204 119.300 0.207 0.000 2.667 194 C HA 0.969 5.429 4.460 0.000 0.000 0.323 194 C C 0.339 175.443 174.990 0.191 0.000 1.214 194 C CA -0.875 58.307 59.018 0.272 0.000 1.721 194 C CB 1.405 29.359 27.740 0.356 0.000 2.275 194 C HN 0.954 nan 8.230 nan 0.000 0.491 195 A N 1.090 124.051 122.820 0.235 0.000 2.374 195 A HA 0.820 5.140 4.320 0.000 0.000 0.305 195 A C -1.322 176.397 177.584 0.225 0.000 1.053 195 A CA -0.307 51.789 52.037 0.099 0.000 0.726 195 A CB 1.038 20.062 19.000 0.041 0.000 1.229 195 A HN 0.778 nan 8.150 nan 0.000 0.431 196 V N 2.464 122.400 119.914 0.036 0.000 2.407 196 V HA 0.426 4.547 4.120 0.000 0.000 0.291 196 V C -1.263 174.826 176.094 -0.008 0.000 1.018 196 V CA -0.288 62.107 62.300 0.158 0.000 0.842 196 V CB 0.868 32.738 31.823 0.078 0.000 0.996 196 V HN 0.697 nan 8.190 nan 0.000 0.426 197 F N 2.918 122.952 119.950 0.140 0.000 2.371 197 F HA 0.729 5.256 4.527 0.000 0.000 0.363 197 F C 0.942 176.799 175.800 0.094 0.000 1.122 197 F CA -0.175 57.888 58.000 0.105 0.000 1.129 197 F CB 1.390 40.447 39.000 0.095 0.000 1.173 197 F HN 0.777 nan 8.300 nan 0.000 0.489 198 G N 4.017 112.936 108.800 0.200 0.000 3.445 198 G HA2 -0.116 3.844 3.960 0.000 0.000 0.686 198 G HA3 -0.116 3.844 3.960 0.000 0.000 0.686 198 G C -0.762 174.199 174.900 0.101 0.000 1.113 198 G CA -1.108 44.078 45.100 0.142 0.000 0.974 198 G HN 0.680 nan 8.290 nan 0.000 0.492 199 L N 2.603 123.881 121.223 0.093 0.000 3.073 199 L HA 0.438 4.778 4.340 0.000 0.000 0.242 199 L C 1.564 178.463 176.870 0.049 0.000 1.317 199 L CA 0.118 55.001 54.840 0.071 0.000 1.081 199 L CB 0.074 42.205 42.059 0.120 0.000 1.456 199 L HN 0.718 nan 8.230 nan 0.000 0.525 200 G N -0.713 108.116 108.800 0.048 0.000 2.525 200 G HA2 0.355 4.315 3.960 0.000 0.000 0.287 200 G HA3 0.355 4.315 3.960 0.000 0.000 0.287 200 G C 1.059 175.995 174.900 0.060 0.000 1.350 200 G CA 0.167 45.297 45.100 0.050 0.000 1.039 200 G HN 0.240 nan 8.290 nan 0.000 0.513 201 G N -1.194 107.669 108.800 0.105 0.000 2.503 201 G HA2 -0.210 3.750 3.960 0.000 0.000 0.221 201 G HA3 -0.210 3.750 3.960 0.000 0.000 0.221 201 G C 1.623 176.607 174.900 0.140 0.000 1.131 201 G CA 1.590 46.807 45.100 0.195 0.000 0.756 201 G HN 0.428 nan 8.290 nan 0.000 0.572 202 V N 1.337 121.298 119.914 0.078 0.000 2.307 202 V HA -0.028 4.092 4.120 0.000 0.000 0.245 202 V C 3.149 179.267 176.094 0.039 0.000 1.045 202 V CA 1.980 64.316 62.300 0.060 0.000 1.024 202 V CB -1.111 30.757 31.823 0.075 0.000 0.651 202 V HN 0.443 nan 8.190 nan 0.000 0.449 203 G N -0.156 108.665 108.800 0.035 0.000 2.422 203 G HA2 -0.203 3.757 3.960 0.000 0.000 0.218 203 G HA3 -0.203 3.757 3.960 0.000 0.000 0.218 203 G C 1.595 176.457 174.900 -0.063 0.000 1.146 203 G CA 0.888 45.992 45.100 0.007 0.000 0.769 203 G HN 0.463 nan 8.290 nan 0.000 0.547 204 L N 0.556 121.712 121.223 -0.113 0.000 2.083 204 L HA -0.039 4.302 4.340 0.000 0.000 0.209 204 L C 3.352 180.054 176.870 -0.279 0.000 1.083 204 L CA 0.942 55.546 54.840 -0.394 0.000 0.752 204 L CB -0.337 41.251 42.059 -0.784 0.000 0.899 204 L HN 0.309 nan 8.230 nan 0.000 0.433 205 A N -0.489 122.358 122.820 0.046 0.000 1.969 205 A HA -0.092 4.228 4.320 0.000 0.000 0.218 205 A C 2.321 179.946 177.584 0.068 0.000 1.169 205 A CA 1.286 53.410 52.037 0.146 0.000 0.635 205 A CB -0.573 18.463 19.000 0.059 0.000 0.810 205 A HN 0.185 nan 8.150 nan 0.000 0.445 206 V N 0.298 120.177 119.914 -0.059 0.000 2.270 206 V HA -0.260 3.860 4.120 0.000 0.000 0.245 206 V C 2.409 178.391 176.094 -0.185 0.000 1.043 206 V CA 1.990 64.149 62.300 -0.234 0.000 1.014 206 V CB -0.693 30.871 31.823 -0.432 0.000 0.645 206 V HN 0.577 nan 8.190 nan 0.000 0.447 207 I N -0.442 120.060 120.570 -0.114 0.000 2.194 207 I HA -0.379 3.791 4.170 0.000 0.000 0.246 207 I C 2.545 178.698 176.117 0.059 0.000 1.093 207 I CA 2.288 63.568 61.300 -0.033 0.000 1.355 207 I CB -0.334 37.661 38.000 -0.008 0.000 1.046 207 I HN 0.345 nan 8.210 nan 0.000 0.413 208 M N 0.615 120.285 119.600 0.117 0.000 2.159 208 M HA -0.157 4.323 4.480 0.000 0.000 0.263 208 M C 2.094 178.535 176.300 0.235 0.000 1.063 208 M CA 2.233 57.673 55.300 0.233 0.000 1.110 208 M CB -0.384 32.406 32.600 0.317 0.000 1.374 208 M HN 0.280 nan 8.290 nan 0.000 0.411 209 G N -0.771 108.182 108.800 0.256 0.000 2.403 209 G HA2 -0.170 3.790 3.960 0.000 0.000 0.216 209 G HA3 -0.170 3.790 3.960 0.000 0.000 0.216 209 G C 1.368 176.330 174.900 0.104 0.000 1.154 209 G CA 0.801 46.084 45.100 0.306 0.000 0.784 209 G HN 0.558 nan 8.290 nan 0.000 0.538 210 C N 0.095 119.406 119.300 0.020 0.000 2.440 210 C HA 0.081 4.541 4.460 0.000 0.000 0.278 210 C C 2.691 177.714 174.990 0.054 0.000 1.295 210 C CA 1.094 60.120 59.018 0.013 0.000 1.738 210 C CB -0.490 27.253 27.740 0.005 0.000 1.987 210 C HN 0.545 nan 8.230 nan 0.000 0.492 211 K N 0.784 121.232 120.400 0.080 0.000 2.057 211 K HA -0.094 4.226 4.320 0.000 0.000 0.206 211 K C 1.886 178.537 176.600 0.086 0.000 1.050 211 K CA 1.158 57.493 56.287 0.080 0.000 0.935 211 K CB -0.126 32.427 32.500 0.089 0.000 0.715 211 K HN 0.282 nan 8.250 nan 0.000 0.439 212 V N 1.276 121.266 119.914 0.127 0.000 2.407 212 V HA -0.212 3.908 4.120 0.000 0.000 0.248 212 V C 2.216 178.368 176.094 0.097 0.000 1.055 212 V CA 2.011 64.396 62.300 0.142 0.000 1.049 212 V CB -0.409 31.575 31.823 0.268 0.000 0.662 212 V HN 0.493 nan 8.190 nan 0.000 0.455 213 A N -0.821 122.041 122.820 0.070 0.000 2.206 213 A HA 0.366 4.686 4.320 0.000 0.000 0.211 213 A C 1.811 179.409 177.584 0.024 0.000 1.158 213 A CA 1.008 53.062 52.037 0.027 0.000 0.761 213 A CB -0.429 18.561 19.000 -0.016 0.000 0.801 213 A HN 1.307 nan 8.150 nan 0.000 0.473 214 G N -1.529 107.294 108.800 0.037 0.000 2.165 214 G HA2 0.155 4.116 3.960 0.000 0.000 0.226 214 G HA3 0.155 4.116 3.960 0.000 0.000 0.226 214 G C 0.315 175.236 174.900 0.036 0.000 1.035 214 G CA 0.210 45.330 45.100 0.033 0.000 0.744 214 G HN 1.532 nan 8.290 nan 0.000 0.501 215 A N 0.117 122.964 122.820 0.045 0.000 2.498 215 A HA 0.665 4.986 4.320 0.000 0.000 0.239 215 A C 1.731 179.347 177.584 0.055 0.000 1.068 215 A CA 1.203 53.276 52.037 0.061 0.000 0.766 215 A CB 0.358 19.405 19.000 0.078 0.000 1.003 215 A HN 1.800 nan 8.150 nan 0.000 0.497 216 S N 2.016 117.751 115.700 0.059 0.000 2.446 216 S HA 0.116 4.586 4.470 0.000 0.000 0.225 216 S C 0.768 175.397 174.600 0.047 0.000 1.016 216 S CA 0.378 58.606 58.200 0.047 0.000 0.943 216 S CB 0.037 63.264 63.200 0.044 0.000 0.786 216 S HN 0.715 nan 8.310 nan 0.000 0.508 217 R N -0.018 120.518 120.500 0.061 0.000 2.621 217 R HA 0.636 4.976 4.340 0.000 0.000 0.284 217 R C -1.657 174.681 176.300 0.063 0.000 0.998 217 R CA -0.425 55.707 56.100 0.053 0.000 0.895 217 R CB 1.935 32.267 30.300 0.053 0.000 1.195 217 R HN 0.238 nan 8.270 nan 0.000 0.450 218 I N 4.658 125.253 120.570 0.040 0.000 2.493 218 I HA 0.334 4.504 4.170 0.000 0.000 0.279 218 I C -0.511 175.604 176.117 -0.004 0.000 1.045 218 I CA -0.458 60.866 61.300 0.040 0.000 1.106 218 I CB 1.601 39.624 38.000 0.039 0.000 1.216 218 I HN 0.444 nan 8.210 nan 0.000 0.459 219 I N 5.361 125.920 120.570 -0.018 0.000 2.297 219 I HA 0.329 4.499 4.170 0.000 0.000 0.291 219 I C 0.998 177.029 176.117 -0.143 0.000 1.033 219 I CA -0.202 61.045 61.300 -0.088 0.000 1.253 219 I CB 1.121 39.063 38.000 -0.097 0.000 1.396 219 I HN 0.558 nan 8.210 nan 0.000 0.476 220 G N 5.704 114.402 108.800 -0.169 0.000 2.395 220 G HA2 0.537 4.498 3.960 0.000 0.000 0.283 220 G HA3 0.537 4.498 3.960 0.000 0.000 0.283 220 G C -0.629 174.128 174.900 -0.238 0.000 1.178 220 G CA -0.231 44.765 45.100 -0.174 0.000 0.837 220 G HN 0.367 nan 8.290 nan 0.000 0.518 221 V N 2.633 122.423 119.914 -0.207 0.000 2.577 221 V HA 0.601 4.721 4.120 0.000 0.000 0.303 221 V C -0.918 175.219 176.094 0.071 0.000 1.042 221 V CA -0.730 61.474 62.300 -0.160 0.000 0.872 221 V CB 1.930 33.449 31.823 -0.508 0.000 0.998 221 V HN 0.824 nan 8.190 nan 0.000 0.423 222 D N 2.443 122.993 120.400 0.249 0.000 2.769 222 D HA 0.306 4.946 4.640 0.000 0.000 0.219 222 D C 0.430 176.867 176.300 0.228 0.000 1.245 222 D CA -0.452 53.701 54.000 0.254 0.000 0.801 222 D CB 2.341 43.312 40.800 0.285 0.000 1.598 222 D HN 0.518 nan 8.370 nan 0.000 0.485 223 I N -0.209 120.439 120.570 0.131 0.000 3.564 223 I HA 0.200 4.370 4.170 0.000 0.000 0.294 223 I C 0.489 176.600 176.117 -0.009 0.000 1.289 223 I CA 0.122 61.472 61.300 0.084 0.000 1.325 223 I CB -0.060 37.986 38.000 0.078 0.000 1.039 223 I HN -0.039 nan 8.210 nan 0.000 0.474 224 N N 3.016 121.680 118.700 -0.061 0.000 2.558 224 N HA 0.117 4.857 4.740 0.000 0.000 0.242 224 N C 0.874 176.137 175.510 -0.412 0.000 0.979 224 N CA -0.426 52.532 53.050 -0.152 0.000 0.931 224 N CB 1.142 39.583 38.487 -0.077 0.000 1.122 224 N HN 0.391 nan 8.380 nan 0.000 0.508 225 K N 1.654 121.699 120.400 -0.592 0.000 2.442 225 K HA -0.070 4.250 4.320 0.000 0.000 0.198 225 K C -0.065 176.114 176.600 -0.703 0.000 1.044 225 K CA 0.896 56.486 56.287 -1.161 0.000 0.948 225 K CB 0.286 32.378 32.500 -0.680 0.000 0.762 225 K HN 0.277 nan 8.250 nan 0.000 0.472 226 D N 1.545 121.746 120.400 -0.333 0.000 2.310 226 D HA -0.070 4.570 4.640 0.000 0.000 0.212 226 D C 1.301 177.556 176.300 -0.075 0.000 0.965 226 D CA 0.759 54.670 54.000 -0.148 0.000 0.879 226 D CB 0.171 40.925 40.800 -0.076 0.000 0.921 226 D HN 0.231 nan 8.370 nan 0.000 0.510 227 K N 0.203 120.546 120.400 -0.095 0.000 2.365 227 K HA 0.005 4.325 4.320 0.000 0.000 0.197 227 K C 1.768 178.517 176.600 0.248 0.000 1.042 227 K CA 0.025 56.353 56.287 0.069 0.000 0.987 227 K CB -0.196 32.357 32.500 0.088 0.000 0.779 227 K HN 0.148 nan 8.250 nan 0.000 0.484 228 F N 1.771 121.738 119.950 0.029 0.000 2.069 228 F HA -0.135 4.393 4.527 0.000 0.000 0.298 228 F C 2.544 178.363 175.800 0.031 0.000 1.113 228 F CA 0.598 58.614 58.000 0.028 0.000 1.214 228 F CB -1.509 37.506 39.000 0.025 0.000 0.978 228 F HN 0.004 nan 8.300 nan 0.000 0.474 229 A N 0.138 123.096 122.820 0.231 0.000 1.884 229 A HA -0.286 4.034 4.320 0.000 0.000 0.219 229 A C 2.435 180.085 177.584 0.109 0.000 1.197 229 A CA 2.316 54.431 52.037 0.131 0.000 0.637 229 A CB -1.010 18.041 19.000 0.084 0.000 0.827 229 A HN 0.345 nan 8.150 nan 0.000 0.450 230 R N -0.645 119.928 120.500 0.122 0.000 2.115 230 R HA -0.014 4.327 4.340 0.000 0.000 0.230 230 R C 2.263 178.700 176.300 0.228 0.000 1.111 230 R CA 1.250 57.437 56.100 0.146 0.000 0.976 230 R CB -0.382 30.009 30.300 0.151 0.000 0.870 230 R HN 0.466 nan 8.270 nan 0.000 0.445 231 A N 1.305 124.235 122.820 0.182 0.000 1.902 231 A HA -0.175 4.145 4.320 0.000 0.000 0.217 231 A C 1.900 179.566 177.584 0.136 0.000 1.181 231 A CA 1.543 53.671 52.037 0.151 0.000 0.623 231 A CB -0.296 18.767 19.000 0.106 0.000 0.818 231 A HN 0.323 nan 8.150 nan 0.000 0.443 232 K N -0.405 120.050 120.400 0.091 0.000 2.057 232 K HA -0.133 4.187 4.320 0.000 0.000 0.206 232 K C 1.910 178.534 176.600 0.040 0.000 1.050 232 K CA 1.448 57.764 56.287 0.049 0.000 0.935 232 K CB -0.202 32.316 32.500 0.030 0.000 0.715 232 K HN 0.607 nan 8.250 nan 0.000 0.439 233 E N 0.046 120.262 120.200 0.027 0.000 2.160 233 E HA -0.173 4.177 4.350 0.000 0.000 0.195 233 E C 1.608 178.125 176.600 -0.138 0.000 0.991 233 E CA 1.103 57.460 56.400 -0.072 0.000 0.810 233 E CB -0.108 29.517 29.700 -0.125 0.000 0.742 233 E HN 0.224 nan 8.360 nan 0.000 0.466 234 F N -0.967 118.944 119.950 -0.065 0.000 2.558 234 F HA 0.085 4.612 4.527 0.000 0.000 0.298 234 F C 1.708 177.486 175.800 -0.037 0.000 1.119 234 F CA 1.097 59.053 58.000 -0.073 0.000 1.451 234 F CB 0.917 39.856 39.000 -0.102 0.000 1.091 234 F HN 0.125 nan 8.300 nan 0.000 0.563 235 G N -0.907 107.965 108.800 0.120 0.000 2.425 235 G HA2 -0.001 3.959 3.960 0.000 0.000 0.177 235 G HA3 -0.001 3.959 3.960 0.000 0.000 0.177 235 G C 0.205 175.136 174.900 0.052 0.000 0.999 235 G CA -0.420 44.724 45.100 0.074 0.000 0.723 235 G HN 0.434 nan 8.290 nan 0.000 0.491 236 A N 1.363 124.213 122.820 0.050 0.000 2.548 236 A HA 0.525 4.845 4.320 0.000 0.000 0.247 236 A C 1.716 179.295 177.584 -0.007 0.000 1.067 236 A CA 1.615 53.658 52.037 0.009 0.000 0.757 236 A CB 0.127 19.117 19.000 -0.016 0.000 0.996 236 A HN 1.316 nan 8.150 nan 0.000 0.504 237 T N -0.217 114.331 114.554 -0.011 0.000 3.055 237 T HA 0.164 4.514 4.350 0.000 0.000 0.265 237 T C 0.363 175.042 174.700 -0.035 0.000 1.111 237 T CA 1.013 63.106 62.100 -0.012 0.000 1.118 237 T CB -0.520 68.349 68.868 0.001 0.000 0.909 237 T HN 0.938 nan 8.240 nan 0.000 0.501 238 E N -1.276 118.882 120.200 -0.070 0.000 2.389 238 E HA 0.491 4.842 4.350 0.000 0.000 0.281 238 E C -1.964 174.506 176.600 -0.217 0.000 1.072 238 E CA -1.246 55.085 56.400 -0.116 0.000 0.845 238 E CB 0.588 30.241 29.700 -0.077 0.000 1.239 238 E HN 0.119 nan 8.360 nan 0.000 0.434 239 C N 1.682 120.760 119.300 -0.371 0.000 2.563 239 C HA 0.814 5.274 4.460 0.000 0.000 0.314 239 C C -0.314 174.289 174.990 -0.645 0.000 1.199 239 C CA -0.524 58.071 59.018 -0.706 0.000 1.564 239 C CB 0.501 27.376 27.740 -1.442 0.000 2.173 239 C HN 0.704 nan 8.230 nan 0.000 0.485 240 I N 0.544 120.860 120.570 -0.423 0.000 2.730 240 I HA 0.643 4.813 4.170 0.000 0.000 0.298 240 I C -1.060 175.213 176.117 0.260 0.000 1.089 240 I CA -0.407 60.892 61.300 -0.001 0.000 1.041 240 I CB 1.970 40.016 38.000 0.078 0.000 1.235 240 I HN 0.510 nan 8.210 nan 0.000 0.423 241 N N 6.234 125.219 118.700 0.475 0.000 2.476 241 N HA 0.443 5.183 4.740 0.000 0.000 0.257 241 N C -1.860 173.906 175.510 0.427 0.000 0.970 241 N CA -2.694 50.619 53.050 0.439 0.000 0.938 241 N CB 1.793 40.494 38.487 0.357 0.000 1.144 241 N HN 0.423 nan 8.380 nan 0.000 0.500 242 P HA -0.179 nan 4.420 nan 0.000 0.222 242 P C 0.488 177.983 177.300 0.325 0.000 1.142 242 P CA 1.251 64.539 63.100 0.314 0.000 0.788 242 P CB 0.496 32.313 31.700 0.195 0.000 0.767 243 Q N -0.485 119.455 119.800 0.234 0.000 2.297 243 Q HA -0.081 4.260 4.340 0.000 0.000 0.204 243 Q C 1.136 177.198 176.000 0.103 0.000 0.962 243 Q CA 0.811 56.702 55.803 0.146 0.000 0.879 243 Q CB -0.238 28.555 28.738 0.092 0.000 0.947 243 Q HN 0.323 nan 8.270 nan 0.000 0.462 244 D N -0.405 120.042 120.400 0.080 0.000 2.349 244 D HA 0.024 4.664 4.640 0.000 0.000 0.224 244 D C -0.399 175.659 176.300 -0.404 0.000 1.029 244 D CA 0.567 54.449 54.000 -0.197 0.000 0.879 244 D CB 0.163 40.746 40.800 -0.361 0.000 0.906 244 D HN 0.048 nan 8.370 nan 0.000 0.528 245 F N -0.066 119.910 119.950 0.043 0.000 2.538 245 F HA 0.216 4.743 4.527 0.000 0.000 0.325 245 F C 1.587 177.406 175.800 0.032 0.000 1.066 245 F CA -1.025 56.996 58.000 0.035 0.000 0.946 245 F CB 1.629 40.651 39.000 0.037 0.000 1.199 245 F HN -0.310 nan 8.300 nan 0.000 0.473 246 S N -0.530 115.293 115.700 0.205 0.000 2.524 246 S HA 0.104 4.574 4.470 0.000 0.000 0.216 246 S C 0.213 174.881 174.600 0.114 0.000 0.987 246 S CA -0.301 57.972 58.200 0.122 0.000 0.909 246 S CB -0.478 62.768 63.200 0.076 0.000 0.781 246 S HN 0.639 nan 8.310 nan 0.000 0.521 247 K N 1.711 122.194 120.400 0.140 0.000 2.166 247 K HA 0.573 4.893 4.320 0.000 0.000 0.245 247 K C -3.079 173.556 176.600 0.058 0.000 0.967 247 K CA -2.405 53.930 56.287 0.080 0.000 0.863 247 K CB 0.335 32.871 32.500 0.060 0.000 1.107 247 K HN -0.120 nan 8.250 nan 0.000 0.436 248 P HA -0.095 nan 4.420 nan 0.000 0.263 248 P C 0.726 178.011 177.300 -0.025 0.000 1.175 248 P CA -0.157 62.949 63.100 0.011 0.000 0.761 248 P CB 0.439 32.138 31.700 -0.002 0.000 0.794 249 I N 2.879 123.444 120.570 -0.008 0.000 2.315 249 I HA -0.303 3.867 4.170 0.000 0.000 0.251 249 I C 2.342 178.443 176.117 -0.026 0.000 1.125 249 I CA 1.717 62.994 61.300 -0.038 0.000 1.392 249 I CB -0.662 37.404 38.000 0.110 0.000 1.065 249 I HN 0.405 nan 8.210 nan 0.000 0.424 250 Q N -0.040 119.758 119.800 -0.003 0.000 2.167 250 Q HA -0.229 4.111 4.340 0.000 0.000 0.202 250 Q C 1.850 177.815 176.000 -0.058 0.000 0.970 250 Q CA 1.788 57.580 55.803 -0.018 0.000 0.855 250 Q CB -0.828 27.877 28.738 -0.054 0.000 0.911 250 Q HN 0.621 nan 8.270 nan 0.000 0.438 251 E N 0.724 120.884 120.200 -0.067 0.000 2.106 251 E HA -0.080 4.270 4.350 0.000 0.000 0.192 251 E C 2.238 178.781 176.600 -0.095 0.000 0.984 251 E CA 1.094 57.452 56.400 -0.070 0.000 0.806 251 E CB 0.119 29.790 29.700 -0.047 0.000 0.750 251 E HN 0.158 nan 8.360 nan 0.000 0.458 252 V N 1.474 121.292 119.914 -0.159 0.000 2.295 252 V HA -0.263 3.857 4.120 0.000 0.000 0.246 252 V C 2.311 178.294 176.094 -0.185 0.000 1.049 252 V CA 1.503 63.647 62.300 -0.261 0.000 1.024 252 V CB -0.406 31.028 31.823 -0.647 0.000 0.648 252 V HN 0.261 nan 8.190 nan 0.000 0.447 253 L N -0.809 120.326 121.223 -0.147 0.000 2.083 253 L HA -0.163 4.177 4.340 0.000 0.000 0.209 253 L C 2.345 179.177 176.870 -0.064 0.000 1.083 253 L CA 1.537 56.323 54.840 -0.089 0.000 0.752 253 L CB -0.443 41.598 42.059 -0.031 0.000 0.899 253 L HN 0.268 nan 8.230 nan 0.000 0.433 254 I N -0.483 120.042 120.570 -0.076 0.000 2.179 254 I HA -0.301 3.870 4.170 0.000 0.000 0.242 254 I C 2.555 178.632 176.117 -0.067 0.000 1.088 254 I CA 1.371 62.617 61.300 -0.090 0.000 1.357 254 I CB -0.280 37.654 38.000 -0.110 0.000 1.051 254 I HN 0.311 nan 8.210 nan 0.000 0.409 255 E N 0.862 121.028 120.200 -0.057 0.000 2.077 255 E HA -0.237 4.113 4.350 0.000 0.000 0.193 255 E C 2.156 178.748 176.600 -0.014 0.000 0.989 255 E CA 1.613 57.995 56.400 -0.031 0.000 0.800 255 E CB -0.066 29.621 29.700 -0.021 0.000 0.746 255 E HN 0.549 nan 8.360 nan 0.000 0.452 256 M N -1.109 118.479 119.600 -0.020 0.000 2.561 256 M HA 0.100 4.580 4.480 0.000 0.000 0.238 256 M C 1.125 177.432 176.300 0.011 0.000 1.131 256 M CA 0.984 56.283 55.300 -0.001 0.000 1.046 256 M CB 0.200 32.796 32.600 -0.007 0.000 1.532 256 M HN -0.116 nan 8.290 nan 0.000 0.497 257 T N -4.557 110.006 114.554 0.014 0.000 3.170 257 T HA 0.182 4.532 4.350 0.000 0.000 0.288 257 T C 0.112 174.858 174.700 0.075 0.000 0.992 257 T CA 0.088 62.217 62.100 0.049 0.000 0.909 257 T CB -0.147 68.758 68.868 0.061 0.000 1.133 257 T HN 0.455 nan 8.240 nan 0.000 0.530 258 D N 0.514 120.938 120.400 0.040 0.000 2.705 258 D HA -0.048 4.592 4.640 0.000 0.000 0.240 258 D C 1.131 177.448 176.300 0.028 0.000 1.137 258 D CA 1.852 55.880 54.000 0.047 0.000 0.677 258 D CB -1.361 39.493 40.800 0.089 0.000 1.049 258 D HN 0.977 nan 8.370 nan 0.000 0.427 259 G N -1.428 107.304 108.800 -0.114 0.000 2.617 259 G HA2 0.412 4.372 3.960 0.000 0.000 0.197 259 G HA3 0.412 4.372 3.960 0.000 0.000 0.197 259 G C 1.040 175.636 174.900 -0.506 0.000 1.017 259 G CA 0.584 45.418 45.100 -0.442 0.000 0.713 259 G HN 1.717 nan 8.290 nan 0.000 0.481 260 G N -1.573 107.122 108.800 -0.175 0.000 2.340 260 G HA2 0.517 4.477 3.960 0.000 0.000 0.527 260 G HA3 0.517 4.477 3.960 0.000 0.000 0.527 260 G C -0.133 174.806 174.900 0.066 0.000 1.381 260 G CA 0.288 45.327 45.100 -0.103 0.000 1.001 260 G HN 1.822 nan 8.290 nan 0.000 0.626 261 V N -1.407 118.533 119.914 0.043 0.000 3.083 261 V HA 0.611 4.731 4.120 0.000 0.000 0.306 261 V C 0.951 177.089 176.094 0.072 0.000 1.077 261 V CA 0.591 62.948 62.300 0.094 0.000 1.073 261 V CB 1.545 33.427 31.823 0.098 0.000 1.081 261 V HN 0.661 nan 8.190 nan 0.000 0.474 262 D N 0.038 120.513 120.400 0.125 0.000 2.194 262 D HA 0.084 4.724 4.640 0.000 0.000 0.204 262 D C -0.225 175.833 176.300 -0.403 0.000 0.964 262 D CA 1.861 55.868 54.000 0.011 0.000 0.846 262 D CB -0.000 40.898 40.800 0.165 0.000 0.962 262 D HN 0.713 nan 8.370 nan 0.000 0.490 263 Y N -0.562 119.769 120.300 0.051 0.000 2.470 263 Y HA 0.319 4.869 4.550 0.000 0.000 0.341 263 Y C -0.133 175.685 175.900 -0.138 0.000 1.021 263 Y CA -1.113 56.926 58.100 -0.102 0.000 1.025 263 Y CB 2.098 40.506 38.460 -0.087 0.000 1.266 263 Y HN -0.276 nan 8.280 nan 0.000 0.448 264 S N 1.796 117.382 115.700 -0.191 0.000 2.568 264 S HA 0.895 5.365 4.470 0.000 0.000 0.293 264 S C -1.544 172.865 174.600 -0.317 0.000 1.089 264 S CA -0.736 57.454 58.200 -0.018 0.000 0.945 264 S CB 1.530 64.815 63.200 0.143 0.000 1.077 264 S HN 0.345 nan 8.310 nan 0.000 0.485 265 F N 0.495 120.619 119.950 0.290 0.000 2.557 265 F HA 0.501 5.028 4.527 0.000 0.000 0.316 265 F C 0.120 176.081 175.800 0.269 0.000 1.141 265 F CA -0.687 57.450 58.000 0.227 0.000 0.922 265 F CB 1.897 41.000 39.000 0.172 0.000 1.194 265 F HN 0.613 nan 8.300 nan 0.000 0.443 266 E N 2.426 122.815 120.200 0.315 0.000 2.115 266 E HA 0.341 4.691 4.350 0.000 0.000 0.282 266 E C -0.994 175.731 176.600 0.209 0.000 0.987 266 E CA -0.129 56.402 56.400 0.218 0.000 0.797 266 E CB 1.254 31.000 29.700 0.076 0.000 1.086 266 E HN 0.814 nan 8.360 nan 0.000 0.397 267 C N 6.145 125.573 119.300 0.212 0.000 2.667 267 C HA 0.433 4.893 4.460 0.000 0.000 0.261 267 C C 1.384 176.431 174.990 0.094 0.000 1.590 267 C CA -0.365 58.740 59.018 0.145 0.000 1.668 267 C CB -1.235 26.590 27.740 0.141 0.000 2.962 267 C HN 0.706 nan 8.230 nan 0.000 0.525 268 I N -0.068 120.543 120.570 0.069 0.000 3.878 268 I HA 0.361 4.532 4.170 0.000 0.000 0.273 268 I C 1.781 177.869 176.117 -0.049 0.000 1.165 268 I CA 0.904 62.212 61.300 0.012 0.000 1.360 268 I CB 0.054 38.083 38.000 0.048 0.000 1.539 268 I HN 0.354 nan 8.210 nan 0.000 0.447 269 G N 2.510 111.298 108.800 -0.019 0.000 2.151 269 G HA2 -0.197 3.763 3.960 0.000 0.000 0.156 269 G HA3 -0.197 3.763 3.960 0.000 0.000 0.156 269 G C -0.303 174.579 174.900 -0.031 0.000 1.017 269 G CA -0.344 44.732 45.100 -0.040 0.000 0.686 269 G HN 0.288 nan 8.290 nan 0.000 0.503 270 N N 0.937 119.631 118.700 -0.010 0.000 2.501 270 N HA 0.358 5.098 4.740 0.000 0.000 0.245 270 N C 1.844 177.356 175.510 0.004 0.000 0.974 270 N CA 0.228 53.278 53.050 0.001 0.000 0.941 270 N CB 1.738 40.233 38.487 0.014 0.000 1.122 270 N HN 0.576 nan 8.380 nan 0.000 0.507 271 V N 2.724 122.641 119.914 0.004 0.000 2.568 271 V HA -0.166 3.954 4.120 0.000 0.000 0.253 271 V C 2.132 178.248 176.094 0.035 0.000 1.072 271 V CA 1.565 63.874 62.300 0.014 0.000 1.084 271 V CB -0.515 31.311 31.823 0.005 0.000 0.676 271 V HN 0.592 nan 8.190 nan 0.000 0.469 272 K N 0.065 120.479 120.400 0.023 0.000 2.167 272 K HA 0.007 4.327 4.320 0.000 0.000 0.203 272 K C 1.951 178.546 176.600 -0.008 0.000 1.052 272 K CA 1.422 57.721 56.287 0.020 0.000 0.956 272 K CB 0.017 32.529 32.500 0.021 0.000 0.735 272 K HN 0.472 nan 8.250 nan 0.000 0.451 273 V N 1.421 121.320 119.914 -0.024 0.000 2.667 273 V HA -0.188 3.933 4.120 0.000 0.000 0.252 273 V C 2.207 178.178 176.094 -0.205 0.000 1.065 273 V CA 1.341 63.578 62.300 -0.105 0.000 1.083 273 V CB -0.324 31.471 31.823 -0.047 0.000 0.692 273 V HN 0.356 nan 8.190 nan 0.000 0.468 274 M N -0.302 119.265 119.600 -0.056 0.000 2.117 274 M HA -0.182 4.298 4.480 0.000 0.000 0.262 274 M C 2.437 178.814 176.300 0.129 0.000 1.065 274 M CA 1.895 57.230 55.300 0.059 0.000 1.114 274 M CB -0.501 32.194 32.600 0.159 0.000 1.361 274 M HN 0.207 nan 8.290 nan 0.000 0.408 275 R N 0.724 121.296 120.500 0.120 0.000 2.073 275 R HA -0.134 4.206 4.340 0.000 0.000 0.234 275 R C 2.171 178.364 176.300 -0.178 0.000 1.134 275 R CA 1.725 57.837 56.100 0.019 0.000 0.952 275 R CB -0.301 30.030 30.300 0.051 0.000 0.850 275 R HN 0.339 nan 8.270 nan 0.000 0.433 276 A N 0.795 123.509 122.820 -0.178 0.000 1.902 276 A HA -0.112 4.209 4.320 0.000 0.000 0.217 276 A C 2.396 179.778 177.584 -0.337 0.000 1.181 276 A CA 1.716 53.624 52.037 -0.215 0.000 0.623 276 A CB -0.865 18.033 19.000 -0.169 0.000 0.818 276 A HN 0.568 nan 8.150 nan 0.000 0.443 277 A N -0.467 122.012 122.820 -0.568 0.000 1.908 277 A HA -0.063 4.257 4.320 0.000 0.000 0.218 277 A C 2.165 179.553 177.584 -0.326 0.000 1.181 277 A CA 1.817 53.488 52.037 -0.610 0.000 0.627 277 A CB -0.621 18.003 19.000 -0.626 0.000 0.818 277 A HN 0.783 nan 8.150 nan 0.000 0.445 278 L N -0.038 120.927 121.223 -0.430 0.000 2.027 278 L HA -0.093 4.247 4.340 0.000 0.000 0.206 278 L C 2.040 178.642 176.870 -0.448 0.000 1.074 278 L CA 2.426 56.889 54.840 -0.628 0.000 0.745 278 L CB -0.625 40.647 42.059 -1.311 0.000 0.898 278 L HN 0.492 nan 8.230 nan 0.000 0.433 279 E N -0.480 119.501 120.200 -0.366 0.000 2.338 279 E HA -0.084 4.266 4.350 0.000 0.000 0.197 279 E C 1.923 178.410 176.600 -0.189 0.000 1.007 279 E CA 0.668 56.915 56.400 -0.256 0.000 0.849 279 E CB -0.161 29.422 29.700 -0.195 0.000 0.774 279 E HN 0.654 nan 8.360 nan 0.000 0.506 280 A N 0.329 123.059 122.820 -0.150 0.000 2.208 280 A HA 0.009 4.329 4.320 0.000 0.000 0.209 280 A C 0.960 178.485 177.584 -0.098 0.000 1.161 280 A CA -0.074 51.922 52.037 -0.068 0.000 0.782 280 A CB -0.079 18.973 19.000 0.086 0.000 0.816 280 A HN 0.201 nan 8.150 nan 0.000 0.477 281 C N 0.937 120.138 119.300 -0.165 0.000 2.601 281 C HA 0.239 4.700 4.460 0.000 0.000 0.409 281 C C 0.851 175.694 174.990 -0.245 0.000 1.293 281 C CA -0.663 58.243 59.018 -0.188 0.000 2.101 281 C CB -0.545 27.048 27.740 -0.244 0.000 2.639 281 C HN 0.588 nan 8.230 nan 0.000 0.592 282 H N 2.830 121.680 119.070 -0.368 0.000 2.928 282 H HA 0.069 4.625 4.556 0.000 0.000 0.338 282 H C 0.384 175.294 175.328 -0.697 0.000 1.047 282 H CA 0.754 56.475 56.048 -0.544 0.000 1.435 282 H CB 0.488 29.818 29.762 -0.720 0.000 1.428 282 H HN 0.647 nan 8.280 nan 0.000 0.590 283 K N 2.049 122.105 120.400 -0.573 0.000 2.469 283 K HA 0.047 4.368 4.320 0.000 0.000 0.274 283 K C 1.019 177.334 176.600 -0.475 0.000 0.983 283 K CA 0.927 56.955 56.287 -0.432 0.000 0.974 283 K CB 0.096 32.376 32.500 -0.368 0.000 0.913 283 K HN 0.881 nan 8.250 nan 0.000 0.493 284 G N 3.533 112.136 108.800 -0.327 0.000 2.498 284 G HA2 -0.295 3.665 3.960 0.000 0.000 0.229 284 G HA3 -0.295 3.665 3.960 0.000 0.000 0.229 284 G C 0.222 175.112 174.900 -0.018 0.000 1.156 284 G CA 0.757 45.757 45.100 -0.166 0.000 0.680 284 G HN 0.932 nan 8.290 nan 0.000 0.512 285 W N 0.493 121.742 121.300 -0.084 0.000 1.807 285 W HA 0.654 5.315 4.660 0.001 0.000 0.251 285 W C 0.823 177.211 176.519 -0.218 0.000 0.848 285 W CA -0.270 56.989 57.345 -0.145 0.000 1.157 285 W CB -0.256 29.108 29.460 -0.159 0.000 0.992 285 W HN 0.709 nan 8.180 nan 0.000 0.506 286 G N 1.843 110.428 108.800 -0.357 0.000 2.432 286 G HA2 0.395 4.355 3.960 0.000 0.000 0.239 286 G HA3 0.395 4.355 3.960 0.000 0.000 0.239 286 G C -0.959 173.778 174.900 -0.271 0.000 1.291 286 G CA 0.207 45.120 45.100 -0.312 0.000 0.863 286 G HN 0.114 nan 8.290 nan 0.000 0.560 287 V N 1.177 120.889 119.914 -0.336 0.000 2.525 287 V HA 0.511 4.631 4.120 0.000 0.000 0.299 287 V C 0.020 176.002 176.094 -0.187 0.000 1.034 287 V CA -0.795 61.370 62.300 -0.224 0.000 0.863 287 V CB 1.727 33.451 31.823 -0.165 0.000 0.999 287 V HN 0.809 nan 8.190 nan 0.000 0.423 288 S N 3.803 119.419 115.700 -0.140 0.000 2.454 288 S HA 0.754 5.224 4.470 0.000 0.000 0.306 288 S C -0.776 173.845 174.600 0.036 0.000 1.100 288 S CA -0.435 57.694 58.200 -0.118 0.000 1.087 288 S CB 1.454 64.542 63.200 -0.187 0.000 1.019 288 S HN 0.493 nan 8.310 nan 0.000 0.480 289 V N 5.692 125.568 119.914 -0.063 0.000 2.384 289 V HA 0.408 4.528 4.120 0.000 0.000 0.287 289 V C -0.226 175.955 176.094 0.145 0.000 1.020 289 V CA -0.761 61.572 62.300 0.054 0.000 0.850 289 V CB 1.625 33.470 31.823 0.038 0.000 0.987 289 V HN 0.733 nan 8.190 nan 0.000 0.436 290 V N 6.259 126.253 119.914 0.133 0.000 2.455 290 V HA 0.181 4.301 4.120 0.000 0.000 0.273 290 V C 0.764 176.918 176.094 0.100 0.000 1.045 290 V CA 0.222 62.581 62.300 0.099 0.000 0.976 290 V CB 1.337 33.151 31.823 -0.017 0.000 0.993 290 V HN 0.749 nan 8.190 nan 0.000 0.475 291 V N 3.852 123.843 119.914 0.129 0.000 3.307 291 V HA 0.283 4.403 4.120 0.000 0.000 0.244 291 V C 1.457 177.605 176.094 0.089 0.000 1.196 291 V CA 0.736 63.111 62.300 0.124 0.000 1.132 291 V CB -0.013 31.908 31.823 0.164 0.000 0.875 291 V HN 0.872 nan 8.190 nan 0.000 0.468 292 G N 0.639 109.484 108.800 0.075 0.000 2.544 292 G HA2 0.363 4.323 3.960 0.000 0.000 0.242 292 G HA3 0.363 4.323 3.960 0.000 0.000 0.242 292 G C -0.558 174.349 174.900 0.012 0.000 1.247 292 G CA 0.055 45.179 45.100 0.040 0.000 0.840 292 G HN 0.111 nan 8.290 nan 0.000 0.578 293 V N 2.118 122.032 119.914 0.001 0.000 2.311 293 V HA 0.512 4.633 4.120 0.000 0.000 0.275 293 V C 0.862 176.912 176.094 -0.074 0.000 1.022 293 V CA -0.652 61.629 62.300 -0.033 0.000 0.830 293 V CB 0.530 32.332 31.823 -0.035 0.000 1.012 293 V HN 1.036 nan 8.190 nan 0.000 0.452 294 A N 4.541 127.318 122.820 -0.073 0.000 2.371 294 A HA 0.762 5.082 4.320 0.000 0.000 0.257 294 A C 0.848 178.372 177.584 -0.101 0.000 1.089 294 A CA 0.176 52.169 52.037 -0.073 0.000 0.794 294 A CB 0.452 19.422 19.000 -0.049 0.000 1.029 294 A HN 1.308 nan 8.150 nan 0.000 0.488 295 A N 1.905 124.679 122.820 -0.078 0.000 2.555 295 A HA 0.439 4.759 4.320 0.000 0.000 0.233 295 A C 1.037 178.647 177.584 0.043 0.000 1.060 295 A CA 0.457 52.482 52.037 -0.020 0.000 0.759 295 A CB -0.478 18.573 19.000 0.085 0.000 0.995 295 A HN 2.056 nan 8.150 nan 0.000 0.506 296 S N 1.473 117.250 115.700 0.128 0.000 2.549 296 S HA 0.463 4.933 4.470 0.000 0.000 0.286 296 S C 1.224 175.866 174.600 0.070 0.000 1.314 296 S CA 0.261 58.519 58.200 0.097 0.000 1.062 296 S CB 0.703 63.984 63.200 0.135 0.000 0.865 296 S HN 2.564 nan 8.310 nan 0.000 0.498 297 G N 1.736 110.559 108.800 0.039 0.000 2.313 297 G HA2 -0.202 3.758 3.960 0.000 0.000 0.215 297 G HA3 -0.202 3.758 3.960 0.000 0.000 0.215 297 G C -0.122 174.788 174.900 0.017 0.000 1.023 297 G CA -0.109 45.009 45.100 0.029 0.000 0.626 297 G HN 0.763 nan 8.290 nan 0.000 0.503 298 E N 2.001 122.211 120.200 0.016 0.000 2.413 298 E HA 0.384 4.735 4.350 0.000 0.000 0.263 298 E C 0.276 176.867 176.600 -0.015 0.000 1.015 298 E CA 0.588 56.991 56.400 0.005 0.000 0.916 298 E CB 0.736 30.438 29.700 0.002 0.000 0.947 298 E HN 0.713 nan 8.360 nan 0.000 0.440 299 E N 1.502 121.693 120.200 -0.015 0.000 2.312 299 E HA 0.447 4.797 4.350 0.000 0.000 0.267 299 E C -0.040 176.541 176.600 -0.032 0.000 0.894 299 E CA -0.759 55.621 56.400 -0.034 0.000 0.773 299 E CB 1.807 31.495 29.700 -0.020 0.000 1.241 299 E HN 0.402 nan 8.360 nan 0.000 0.432 300 I N -1.185 119.338 120.570 -0.078 0.000 2.566 300 I HA 0.854 5.024 4.170 0.000 0.000 0.303 300 I C -0.292 175.849 176.117 0.041 0.000 0.983 300 I CA -0.691 60.581 61.300 -0.047 0.000 1.235 300 I CB 1.572 39.402 38.000 -0.284 0.000 1.386 300 I HN 0.496 nan 8.210 nan 0.000 0.494 301 A N 3.006 125.942 122.820 0.193 0.000 2.609 301 A HA 0.893 5.213 4.320 0.000 0.000 0.291 301 A C -0.494 177.238 177.584 0.246 0.000 1.096 301 A CA -0.411 51.744 52.037 0.197 0.000 0.684 301 A CB 1.972 21.031 19.000 0.098 0.000 1.282 301 A HN 0.919 nan 8.150 nan 0.000 0.412 302 T N -0.694 113.963 114.554 0.171 0.000 2.652 302 T HA 0.412 4.762 4.350 0.000 0.000 0.303 302 T C -1.617 173.122 174.700 0.064 0.000 1.738 302 T CA -0.644 61.499 62.100 0.072 0.000 0.969 302 T CB 0.842 69.687 68.868 -0.038 0.000 1.778 302 T HN 0.773 nan 8.240 nan 0.000 0.494 303 R N 1.899 122.422 120.500 0.037 0.000 2.297 303 R HA 0.355 4.696 4.340 0.000 0.000 0.308 303 R C -1.410 174.938 176.300 0.080 0.000 1.029 303 R CA -1.965 54.173 56.100 0.062 0.000 0.929 303 R CB 1.167 31.506 30.300 0.064 0.000 1.046 303 R HN 0.450 nan 8.270 nan 0.000 0.461 304 P HA -0.242 nan 4.420 nan 0.000 0.220 304 P C 1.023 178.366 177.300 0.071 0.000 1.144 304 P CA 1.225 64.368 63.100 0.070 0.000 0.800 304 P CB 0.043 31.783 31.700 0.066 0.000 0.772 305 F N 1.656 121.582 119.950 -0.039 0.000 2.154 305 F HA -0.212 4.316 4.527 0.001 0.000 0.301 305 F C 2.283 178.037 175.800 -0.077 0.000 1.087 305 F CA 1.644 59.612 58.000 -0.052 0.000 1.274 305 F CB -0.681 38.287 39.000 -0.054 0.000 1.009 305 F HN -0.161 nan 8.300 nan 0.000 0.485 306 Q N 0.354 120.127 119.800 -0.045 0.000 2.135 306 Q HA -0.168 4.173 4.340 0.000 0.000 0.204 306 Q C 2.429 178.282 176.000 -0.245 0.000 0.981 306 Q CA 1.841 57.535 55.803 -0.183 0.000 0.856 306 Q CB -0.599 28.039 28.738 -0.167 0.000 0.902 306 Q HN 0.494 nan 8.270 nan 0.000 0.425 307 L N -0.799 120.323 121.223 -0.169 0.000 2.127 307 L HA -0.049 4.291 4.340 0.000 0.000 0.203 307 L C 2.384 179.159 176.870 -0.159 0.000 1.080 307 L CA 0.329 55.088 54.840 -0.135 0.000 0.768 307 L CB -0.466 41.565 42.059 -0.047 0.000 0.924 307 L HN -0.040 nan 8.230 nan 0.000 0.444 308 V N 0.219 120.026 119.914 -0.178 0.000 2.407 308 V HA -0.234 3.886 4.120 0.000 0.000 0.248 308 V C 2.247 178.176 176.094 -0.274 0.000 1.055 308 V CA 2.296 64.486 62.300 -0.183 0.000 1.049 308 V CB -0.949 30.787 31.823 -0.145 0.000 0.662 308 V HN 0.634 nan 8.190 nan 0.000 0.455 309 T N -2.209 112.070 114.554 -0.458 0.000 3.366 309 T HA 0.438 4.788 4.350 0.000 0.000 0.249 309 T C 1.273 175.793 174.700 -0.299 0.000 1.028 309 T CA 0.667 62.494 62.100 -0.455 0.000 0.938 309 T CB 0.197 68.619 68.868 -0.742 0.000 1.046 309 T HN 0.821 nan 8.240 nan 0.000 0.587 310 G N 1.411 110.079 108.800 -0.220 0.000 2.218 310 G HA2 -0.206 3.754 3.960 0.000 0.000 0.216 310 G HA3 -0.206 3.754 3.960 0.000 0.000 0.216 310 G C 0.218 175.020 174.900 -0.164 0.000 0.994 310 G CA -0.604 44.399 45.100 -0.161 0.000 0.637 310 G HN 0.652 nan 8.290 nan 0.000 0.505 311 R N 0.589 120.964 120.500 -0.209 0.000 2.531 311 R HA 0.611 4.951 4.340 0.000 0.000 0.273 311 R C -0.501 175.712 176.300 -0.146 0.000 1.070 311 R CA 0.331 56.303 56.100 -0.213 0.000 1.112 311 R CB 0.819 30.948 30.300 -0.284 0.000 1.049 311 R HN 0.140 nan 8.270 nan 0.000 0.508 312 T N 1.058 115.538 114.554 -0.122 0.000 2.848 312 T HA 0.227 4.577 4.350 0.000 0.000 0.285 312 T C -1.423 173.301 174.700 0.039 0.000 0.995 312 T CA -0.560 61.525 62.100 -0.025 0.000 0.970 312 T CB 1.045 69.911 68.868 -0.004 0.000 0.976 312 T HN 0.359 nan 8.240 nan 0.000 0.441 313 W N 4.401 125.665 121.300 -0.060 0.000 2.329 313 W HA 0.544 5.204 4.660 0.000 0.000 0.312 313 W C -0.195 176.301 176.519 -0.039 0.000 1.054 313 W CA -1.343 55.968 57.345 -0.057 0.000 1.245 313 W CB 0.731 30.159 29.460 -0.053 0.000 1.255 313 W HN 0.591 nan 8.180 nan 0.000 0.436 314 K N 2.054 122.611 120.400 0.261 0.000 2.346 314 K HA 0.898 5.219 4.320 0.000 0.000 0.238 314 K C -0.005 176.625 176.600 0.050 0.000 1.039 314 K CA -1.008 55.341 56.287 0.103 0.000 0.861 314 K CB 2.164 34.715 32.500 0.084 0.000 1.278 314 K HN 0.469 nan 8.250 nan 0.000 0.460 315 G N -0.551 108.262 108.800 0.020 0.000 2.694 315 G HA2 0.562 4.523 3.960 0.000 0.000 0.290 315 G HA3 0.562 4.523 3.960 0.000 0.000 0.290 315 G C -1.523 173.396 174.900 0.032 0.000 1.386 315 G CA -0.276 44.831 45.100 0.011 0.000 0.872 315 G HN 0.353 nan 8.290 nan 0.000 0.475 316 T N -1.525 113.056 114.554 0.045 0.000 2.894 316 T HA 0.695 5.045 4.350 0.000 0.000 0.309 316 T C -1.323 173.421 174.700 0.074 0.000 1.208 316 T CA 0.199 62.326 62.100 0.045 0.000 1.016 316 T CB 1.527 70.418 68.868 0.038 0.000 1.192 316 T HN 1.626 nan 8.240 nan 0.000 0.491 317 A N 2.835 125.708 122.820 0.090 0.000 2.357 317 A HA 0.726 5.046 4.320 0.000 0.000 0.295 317 A C -0.156 177.583 177.584 0.259 0.000 1.121 317 A CA -0.523 51.612 52.037 0.165 0.000 0.742 317 A CB 0.110 19.190 19.000 0.133 0.000 1.181 317 A HN 1.571 nan 8.150 nan 0.000 0.454 318 F N 2.318 122.345 119.950 0.129 0.000 3.067 318 F HA -0.233 4.294 4.527 0.000 0.000 0.279 318 F C 1.413 177.302 175.800 0.148 0.000 0.945 318 F CA 1.561 59.647 58.000 0.143 0.000 0.948 318 F CB -0.859 38.145 39.000 0.006 0.000 0.898 318 F HN 2.097 nan 8.300 nan 0.000 0.746 319 G N 0.366 109.146 108.800 -0.033 0.000 2.269 319 G HA2 0.053 4.013 3.960 0.000 0.000 0.277 319 G HA3 0.053 4.013 3.960 0.000 0.000 0.277 319 G C 2.196 176.764 174.900 -0.552 0.000 1.008 319 G CA 1.262 46.191 45.100 -0.285 0.000 0.774 319 G HN 2.414 nan 8.290 nan 0.000 0.511 320 G N -2.424 106.230 108.800 -0.243 0.000 2.175 320 G HA2 -0.330 3.630 3.960 0.000 0.000 0.265 320 G HA3 -0.330 3.630 3.960 0.000 0.000 0.265 320 G C 0.464 175.246 174.900 -0.197 0.000 0.979 320 G CA 0.591 45.561 45.100 -0.216 0.000 0.663 320 G HN 1.147 nan 8.290 nan 0.000 0.533 321 W N 1.009 122.275 121.300 -0.056 0.000 2.304 321 W HA 0.529 5.190 4.660 0.000 0.000 0.313 321 W C 0.960 177.530 176.519 0.084 0.000 1.323 321 W CA -0.812 56.509 57.345 -0.041 0.000 1.223 321 W CB 0.657 30.001 29.460 -0.193 0.000 1.237 321 W HN -0.044 nan 8.180 nan 0.000 0.535 322 K N 3.129 123.720 120.400 0.318 0.000 2.294 322 K HA -0.015 4.306 4.320 0.000 0.000 0.288 322 K C 1.387 178.127 176.600 0.233 0.000 1.072 322 K CA 0.089 56.506 56.287 0.216 0.000 0.960 322 K CB 0.620 33.210 32.500 0.150 0.000 1.043 322 K HN 0.639 nan 8.250 nan 0.000 0.455 323 S N 1.936 117.786 115.700 0.251 0.000 2.401 323 S HA -0.255 4.215 4.470 0.000 0.000 0.236 323 S C 1.866 176.532 174.600 0.111 0.000 1.058 323 S CA 1.913 60.251 58.200 0.230 0.000 1.151 323 S CB -0.589 62.643 63.200 0.053 0.000 1.049 323 S HN 0.357 nan 8.310 nan 0.000 0.432 324 V N 3.826 123.775 119.914 0.058 0.000 2.332 324 V HA -0.210 3.910 4.120 0.000 0.000 0.248 324 V C 2.929 179.043 176.094 0.034 0.000 1.055 324 V CA 2.317 64.636 62.300 0.032 0.000 1.038 324 V CB -1.147 30.688 31.823 0.019 0.000 0.651 324 V HN 0.867 nan 8.190 nan 0.000 0.450 325 E N -0.416 119.814 120.200 0.051 0.000 2.250 325 E HA -0.086 4.265 4.350 0.000 0.000 0.192 325 E C 2.044 178.663 176.600 0.032 0.000 0.986 325 E CA 1.206 57.632 56.400 0.043 0.000 0.849 325 E CB -0.074 29.661 29.700 0.057 0.000 0.797 325 E HN 0.522 nan 8.360 nan 0.000 0.482 326 S N 0.630 116.356 115.700 0.043 0.000 2.387 326 S HA -0.018 4.452 4.470 0.000 0.000 0.221 326 S C 2.071 176.555 174.600 -0.194 0.000 1.041 326 S CA 0.656 58.824 58.200 -0.054 0.000 0.959 326 S CB 0.015 63.239 63.200 0.040 0.000 0.843 326 S HN 0.116 nan 8.310 nan 0.000 0.488 327 V N 3.248 123.093 119.914 -0.115 0.000 2.317 327 V HA -0.156 3.964 4.120 0.000 0.000 0.251 327 V C -0.824 175.208 176.094 -0.104 0.000 1.065 327 V CA 1.953 64.181 62.300 -0.120 0.000 1.049 327 V CB -1.769 30.054 31.823 0.000 0.000 0.651 327 V HN 0.332 nan 8.190 nan 0.000 0.450 328 P HA -0.134 nan 4.420 nan 0.000 0.217 328 P C 1.585 178.852 177.300 -0.055 0.000 1.150 328 P CA 1.383 64.458 63.100 -0.040 0.000 0.832 328 P CB -0.055 31.633 31.700 -0.019 0.000 0.787 329 K N -0.759 119.591 120.400 -0.082 0.000 2.148 329 K HA -0.022 4.298 4.320 0.000 0.000 0.204 329 K C 2.006 178.536 176.600 -0.116 0.000 1.050 329 K CA 0.965 57.203 56.287 -0.082 0.000 0.942 329 K CB -0.558 31.895 32.500 -0.079 0.000 0.724 329 K HN 0.173 nan 8.250 nan 0.000 0.446 330 L N 0.534 121.632 121.223 -0.209 0.000 2.093 330 L HA -0.152 4.188 4.340 0.000 0.000 0.208 330 L C 2.280 179.094 176.870 -0.092 0.000 1.085 330 L CA 0.734 55.439 54.840 -0.225 0.000 0.755 330 L CB -0.409 41.421 42.059 -0.382 0.000 0.904 330 L HN -0.027 nan 8.230 nan 0.000 0.435 331 V N -0.856 119.025 119.914 -0.056 0.000 2.407 331 V HA -0.259 3.861 4.120 0.000 0.000 0.248 331 V C 2.544 178.685 176.094 0.079 0.000 1.055 331 V CA 1.971 64.296 62.300 0.043 0.000 1.049 331 V CB -0.247 31.593 31.823 0.029 0.000 0.662 331 V HN 0.377 nan 8.190 nan 0.000 0.455 332 S N -0.732 114.977 115.700 0.014 0.000 2.402 332 S HA -0.158 4.312 4.470 0.000 0.000 0.229 332 S C 1.884 176.483 174.600 -0.002 0.000 1.021 332 S CA 1.078 59.279 58.200 0.001 0.000 0.974 332 S CB -0.221 62.972 63.200 -0.010 0.000 0.800 332 S HN 0.663 nan 8.310 nan 0.000 0.484 333 E N -0.052 120.150 120.200 0.003 0.000 2.150 333 E HA -0.160 4.191 4.350 0.000 0.000 0.193 333 E C 1.766 178.382 176.600 0.027 0.000 0.985 333 E CA 0.955 57.358 56.400 0.005 0.000 0.814 333 E CB -0.178 29.518 29.700 -0.008 0.000 0.752 333 E HN 0.674 nan 8.360 nan 0.000 0.466 334 Y N 1.204 121.459 120.300 -0.075 0.000 2.184 334 Y HA -0.151 4.399 4.550 0.000 0.000 0.290 334 Y C 2.119 177.997 175.900 -0.036 0.000 1.129 334 Y CA 1.269 59.334 58.100 -0.058 0.000 1.144 334 Y CB -0.158 38.267 38.460 -0.058 0.000 0.995 334 Y HN -0.101 nan 8.280 nan 0.000 0.513 335 M N 0.263 119.684 119.600 -0.298 0.000 2.159 335 M HA -0.147 4.333 4.480 0.000 0.000 0.263 335 M C 2.135 178.287 176.300 -0.245 0.000 1.063 335 M CA 1.907 56.984 55.300 -0.372 0.000 1.110 335 M CB -1.667 30.835 32.600 -0.164 0.000 1.374 335 M HN 0.530 nan 8.290 nan 0.000 0.411 336 S N -0.937 114.679 115.700 -0.141 0.000 2.631 336 S HA 0.107 4.577 4.470 0.000 0.000 0.217 336 S C 0.795 175.344 174.600 -0.084 0.000 0.958 336 S CA 0.043 58.188 58.200 -0.092 0.000 0.920 336 S CB -0.020 63.151 63.200 -0.048 0.000 0.776 336 S HN 0.361 nan 8.310 nan 0.000 0.517 337 K N 0.285 120.617 120.400 -0.113 0.000 3.341 337 K HA -0.174 4.147 4.320 0.000 0.000 0.305 337 K C 0.869 177.455 176.600 -0.023 0.000 1.270 337 K CA 1.150 57.395 56.287 -0.070 0.000 0.897 337 K CB -1.873 30.586 32.500 -0.068 0.000 1.264 337 K HN 0.560 nan 8.250 nan 0.000 0.468 338 K N 0.716 121.109 120.400 -0.012 0.000 2.116 338 K HA 0.042 4.362 4.320 0.000 0.000 0.203 338 K C 0.887 177.485 176.600 -0.003 0.000 1.052 338 K CA 1.300 57.590 56.287 0.005 0.000 0.952 338 K CB 0.186 32.699 32.500 0.021 0.000 0.729 338 K HN 0.492 nan 8.250 nan 0.000 0.446 339 I N -1.763 118.800 120.570 -0.013 0.000 3.002 339 I HA 0.407 4.577 4.170 0.000 0.000 0.310 339 I C -1.360 174.824 176.117 0.113 0.000 1.087 339 I CA -1.317 59.959 61.300 -0.040 0.000 1.017 339 I CB 2.131 39.972 38.000 -0.266 0.000 1.226 339 I HN -0.243 nan 8.210 nan 0.000 0.443 340 K N 2.400 122.911 120.400 0.184 0.000 2.118 340 K HA 0.643 4.964 4.320 0.000 0.000 0.254 340 K C -0.337 176.505 176.600 0.403 0.000 0.961 340 K CA -0.768 55.692 56.287 0.288 0.000 0.876 340 K CB 2.695 35.319 32.500 0.207 0.000 1.077 340 K HN 0.535 nan 8.250 nan 0.000 0.440 341 V N 0.502 120.608 119.914 0.320 0.000 3.261 341 V HA -0.104 4.016 4.120 0.000 0.000 0.212 341 V C 0.741 176.989 176.094 0.256 0.000 1.381 341 V CA 0.374 62.763 62.300 0.148 0.000 1.322 341 V CB 0.065 31.536 31.823 -0.587 0.000 1.188 341 V HN 0.677 nan 8.190 nan 0.000 0.520 342 D N 1.228 121.737 120.400 0.182 0.000 2.172 342 D HA -0.211 4.429 4.640 0.000 0.000 0.196 342 D C 1.837 178.227 176.300 0.150 0.000 0.999 342 D CA 1.588 55.681 54.000 0.155 0.000 0.856 342 D CB -0.078 40.816 40.800 0.158 0.000 0.934 342 D HN 0.474 nan 8.370 nan 0.000 0.453 343 E N -0.951 119.328 120.200 0.133 0.000 2.409 343 E HA -0.073 4.277 4.350 0.000 0.000 0.198 343 E C 1.298 177.948 176.600 0.083 0.000 1.024 343 E CA 0.364 56.774 56.400 0.016 0.000 0.861 343 E CB -0.216 29.338 29.700 -0.243 0.000 0.788 343 E HN 0.408 nan 8.360 nan 0.000 0.521 344 F N -0.469 119.597 119.950 0.194 0.000 2.664 344 F HA 0.049 4.576 4.527 0.000 0.000 0.296 344 F C 0.554 176.409 175.800 0.093 0.000 1.125 344 F CA -0.054 58.037 58.000 0.152 0.000 1.444 344 F CB 0.452 39.499 39.000 0.079 0.000 1.114 344 F HN -0.245 nan 8.300 nan 0.000 0.576 345 V N 1.465 121.517 119.914 0.230 0.000 2.405 345 V HA 0.049 4.170 4.120 0.000 0.000 0.264 345 V C 1.065 177.222 176.094 0.105 0.000 1.048 345 V CA 0.560 62.949 62.300 0.149 0.000 0.966 345 V CB 0.468 32.352 31.823 0.103 0.000 1.015 345 V HN 0.394 nan 8.190 nan 0.000 0.477 346 T N 0.735 115.370 114.554 0.134 0.000 3.023 346 T HA 0.220 4.570 4.350 0.000 0.000 0.249 346 T C 0.441 175.042 174.700 -0.165 0.000 1.050 346 T CA 0.283 62.415 62.100 0.053 0.000 1.088 346 T CB 0.136 69.128 68.868 0.207 0.000 0.946 346 T HN 0.645 nan 8.240 nan 0.000 0.480 347 H N 0.205 119.298 119.070 0.038 0.000 2.961 347 H HA 0.673 5.230 4.556 0.000 0.000 0.371 347 H C -1.019 174.324 175.328 0.026 0.000 1.190 347 H CA -0.954 55.111 56.048 0.028 0.000 1.138 347 H CB 1.304 31.081 29.762 0.024 0.000 1.816 347 H HN 0.015 nan 8.280 nan 0.000 0.551 348 N N 1.416 120.199 118.700 0.138 0.000 2.249 348 N HA 0.541 5.281 4.740 0.000 0.000 0.296 348 N C -1.285 174.272 175.510 0.078 0.000 1.051 348 N CA -0.449 52.653 53.050 0.086 0.000 0.815 348 N CB 2.613 41.132 38.487 0.053 0.000 1.487 348 N HN 0.337 nan 8.380 nan 0.000 0.475 349 L N 0.225 121.485 121.223 0.062 0.000 2.403 349 L HA 0.505 4.846 4.340 0.000 0.000 0.253 349 L C 0.313 177.217 176.870 0.058 0.000 1.045 349 L CA -0.898 53.974 54.840 0.053 0.000 0.845 349 L CB 2.017 44.100 42.059 0.039 0.000 1.447 349 L HN 0.534 nan 8.230 nan 0.000 0.411 350 S N -0.804 114.932 115.700 0.060 0.000 2.646 350 S HA 0.333 4.803 4.470 0.000 0.000 0.276 350 S C 0.739 175.419 174.600 0.134 0.000 1.222 350 S CA -0.486 57.767 58.200 0.088 0.000 1.014 350 S CB 1.146 64.388 63.200 0.070 0.000 0.991 350 S HN 0.515 nan 8.310 nan 0.000 0.533 351 F N 1.635 121.569 119.950 -0.027 0.000 2.120 351 F HA -0.122 4.405 4.527 0.000 0.000 0.300 351 F C 1.563 177.335 175.800 -0.045 0.000 1.095 351 F CA 1.874 59.848 58.000 -0.043 0.000 1.249 351 F CB -0.913 38.069 39.000 -0.030 0.000 0.995 351 F HN 0.652 nan 8.300 nan 0.000 0.480 352 D N -0.034 120.350 120.400 -0.026 0.000 2.265 352 D HA -0.146 4.494 4.640 0.000 0.000 0.208 352 D C 1.402 177.629 176.300 -0.122 0.000 0.977 352 D CA 1.192 55.117 54.000 -0.125 0.000 0.871 352 D CB -0.277 40.503 40.800 -0.033 0.000 0.925 352 D HN 0.506 nan 8.370 nan 0.000 0.485 353 E N -0.238 119.919 120.200 -0.072 0.000 2.437 353 E HA 0.148 4.498 4.350 0.000 0.000 0.195 353 E C 1.571 178.132 176.600 -0.065 0.000 1.029 353 E CA -0.296 56.072 56.400 -0.053 0.000 0.948 353 E CB 0.425 30.119 29.700 -0.010 0.000 1.082 353 E HN 0.270 nan 8.360 nan 0.000 0.456 354 I N 1.389 121.877 120.570 -0.137 0.000 2.248 354 I HA -0.338 3.833 4.170 0.000 0.000 0.248 354 I C 1.574 177.685 176.117 -0.009 0.000 1.107 354 I CA 1.183 62.397 61.300 -0.143 0.000 1.373 354 I CB 0.131 37.934 38.000 -0.328 0.000 1.055 354 I HN 0.186 nan 8.210 nan 0.000 0.418 355 N N 1.084 119.782 118.700 -0.004 0.000 2.309 355 N HA -0.178 4.562 4.740 0.000 0.000 0.182 355 N C 1.578 177.167 175.510 0.131 0.000 1.018 355 N CA 1.020 54.130 53.050 0.100 0.000 0.876 355 N CB -0.152 38.315 38.487 -0.034 0.000 0.972 355 N HN 0.495 nan 8.380 nan 0.000 0.434 356 K N 0.837 121.265 120.400 0.047 0.000 2.209 356 K HA 0.018 4.338 4.320 0.000 0.000 0.204 356 K C 1.983 178.596 176.600 0.021 0.000 1.048 356 K CA 0.869 57.174 56.287 0.031 0.000 0.940 356 K CB 0.010 32.514 32.500 0.007 0.000 0.729 356 K HN 0.106 nan 8.250 nan 0.000 0.451 357 A N 0.653 123.472 122.820 -0.001 0.000 1.969 357 A HA -0.110 4.210 4.320 0.000 0.000 0.218 357 A C 1.805 179.328 177.584 -0.103 0.000 1.169 357 A CA 1.113 53.091 52.037 -0.098 0.000 0.635 357 A CB -0.529 18.360 19.000 -0.185 0.000 0.810 357 A HN 0.178 nan 8.150 nan 0.000 0.445 358 F N 0.382 120.345 119.950 0.022 0.000 2.206 358 F HA -0.072 4.456 4.527 0.000 0.000 0.298 358 F C 2.446 178.346 175.800 0.166 0.000 1.090 358 F CA 1.615 59.685 58.000 0.117 0.000 1.323 358 F CB -0.217 38.812 39.000 0.048 0.000 1.028 358 F HN 0.307 nan 8.300 nan 0.000 0.492 359 E N 0.327 120.659 120.200 0.219 0.000 2.072 359 E HA -0.184 4.166 4.350 0.000 0.000 0.191 359 E C 2.280 178.944 176.600 0.106 0.000 0.985 359 E CA 1.171 57.649 56.400 0.130 0.000 0.801 359 E CB -0.427 29.308 29.700 0.059 0.000 0.750 359 E HN 0.400 nan 8.360 nan 0.000 0.452 360 L N 0.537 121.772 121.223 0.021 0.000 2.046 360 L HA -0.180 4.160 4.340 0.000 0.000 0.208 360 L C 2.713 179.563 176.870 -0.033 0.000 1.077 360 L CA 0.981 55.773 54.840 -0.079 0.000 0.747 360 L CB -0.275 41.623 42.059 -0.269 0.000 0.896 360 L HN 0.229 nan 8.230 nan 0.000 0.432 361 M N -0.795 118.814 119.600 0.014 0.000 2.117 361 M HA -0.246 4.234 4.480 0.000 0.000 0.262 361 M C 2.143 178.433 176.300 -0.016 0.000 1.065 361 M CA 1.889 57.187 55.300 -0.003 0.000 1.114 361 M CB -0.154 32.444 32.600 -0.004 0.000 1.361 361 M HN 0.239 nan 8.290 nan 0.000 0.408 362 H N -0.835 118.273 119.070 0.062 0.000 2.502 362 H HA 0.024 4.580 4.556 0.000 0.000 0.283 362 H C 2.242 177.597 175.328 0.045 0.000 1.015 362 H CA 1.511 57.603 56.048 0.073 0.000 1.298 362 H CB -0.135 29.684 29.762 0.094 0.000 1.411 362 H HN 0.518 nan 8.280 nan 0.000 0.556 363 S N -0.812 114.961 115.700 0.122 0.000 2.561 363 S HA 0.060 4.530 4.470 0.000 0.000 0.225 363 S C 1.986 176.610 174.600 0.039 0.000 0.977 363 S CA 0.428 58.669 58.200 0.070 0.000 0.926 363 S CB -0.289 62.938 63.200 0.046 0.000 0.769 363 S HN 0.604 nan 8.310 nan 0.000 0.533 364 G N 1.660 110.474 108.800 0.024 0.000 2.166 364 G HA2 -0.308 3.653 3.960 0.000 0.000 0.260 364 G HA3 -0.308 3.653 3.960 0.000 0.000 0.260 364 G C 0.549 175.459 174.900 0.016 0.000 0.986 364 G CA 0.659 45.764 45.100 0.009 0.000 0.683 364 G HN 0.595 nan 8.290 nan 0.000 0.527 365 K N 0.185 120.595 120.400 0.017 0.000 2.410 365 K HA 0.304 4.624 4.320 0.000 0.000 0.200 365 K C 0.997 177.651 176.600 0.089 0.000 1.023 365 K CA 0.706 57.021 56.287 0.048 0.000 1.149 365 K CB 0.383 32.917 32.500 0.057 0.000 0.859 365 K HN 0.587 nan 8.250 nan 0.000 0.514 366 S N -1.128 114.595 115.700 0.038 0.000 2.632 366 S HA 0.442 4.912 4.470 0.000 0.000 0.289 366 S C 0.445 175.099 174.600 0.090 0.000 1.115 366 S CA -0.960 57.292 58.200 0.086 0.000 0.889 366 S CB 1.329 64.466 63.200 -0.104 0.000 1.116 366 S HN -0.185 nan 8.310 nan 0.000 0.486 367 I N -0.007 120.645 120.570 0.138 0.000 2.962 367 I HA 0.408 4.578 4.170 0.000 0.000 0.246 367 I C 0.477 176.670 176.117 0.126 0.000 1.091 367 I CA 0.710 62.088 61.300 0.130 0.000 1.469 367 I CB -0.386 37.711 38.000 0.161 0.000 1.324 367 I HN 0.576 nan 8.210 nan 0.000 0.461 368 R N 0.461 121.051 120.500 0.150 0.000 2.548 368 R HA 0.411 4.751 4.340 0.000 0.000 0.280 368 R C -1.179 175.190 176.300 0.116 0.000 1.061 368 R CA -0.293 55.873 56.100 0.110 0.000 0.915 368 R CB 1.930 32.300 30.300 0.116 0.000 1.210 368 R HN -0.004 nan 8.270 nan 0.000 0.442 369 T N 2.204 116.794 114.554 0.060 0.000 2.756 369 T HA 0.322 4.672 4.350 0.000 0.000 0.290 369 T C 0.046 174.771 174.700 0.043 0.000 0.985 369 T CA -0.407 61.732 62.100 0.066 0.000 0.955 369 T CB 1.460 70.326 68.868 -0.005 0.000 0.930 369 T HN 0.104 nan 8.240 nan 0.000 0.451 370 V N 4.857 124.807 119.914 0.061 0.000 2.406 370 V HA 0.271 4.391 4.120 0.000 0.000 0.272 370 V C 0.177 176.298 176.094 0.044 0.000 1.043 370 V CA -0.583 61.743 62.300 0.045 0.000 0.915 370 V CB 1.367 33.215 31.823 0.042 0.000 0.988 370 V HN 0.658 nan 8.190 nan 0.000 0.466 371 V N 5.931 125.871 119.914 0.044 0.000 2.350 371 V HA 0.297 4.417 4.120 0.000 0.000 0.276 371 V C 0.328 176.453 176.094 0.052 0.000 1.028 371 V CA -0.758 61.577 62.300 0.059 0.000 0.860 371 V CB 1.287 33.156 31.823 0.076 0.000 0.990 371 V HN 0.852 nan 8.190 nan 0.000 0.453 372 K N 5.965 126.393 120.400 0.046 0.000 2.312 372 K HA 0.322 4.642 4.320 0.000 0.000 0.287 372 K C 0.059 176.655 176.600 -0.006 0.000 1.062 372 K CA -0.637 55.658 56.287 0.012 0.000 0.934 372 K CB 0.465 32.976 32.500 0.019 0.000 1.027 372 K HN 0.453 nan 8.250 nan 0.000 0.478 373 I N 0.000 120.501 120.570 -0.115 0.000 2.984 373 I HA 0.000 4.170 4.170 0.000 0.000 0.288 373 I CA 0.000 61.124 61.300 -0.293 0.000 1.566 373 I CB 0.000 37.744 38.000 -0.426 0.000 1.214 373 I HN 0.000 nan 8.210 nan 0.000 0.494