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 2glx_1_C DATA FIRST_RESID 2 DATA SEQUENCE NRWGLIGAST IAREWVIGAI RATGGEVVSM MSTSAERGAA YATENGIGKS DATA SEQUENCE VTSVEELVGD PDVDAVYVST TNELHREQTL AAIRAGKHVL CEKPLAMTLE DATA SEQUENCE DAREMVVAAR EAGVVLGTNH HLRNAAAHRA MRDAIAEGRI GRPIAARVFH DATA SEQUENCE AVYLPPHLQG WRLERPEAGG GVILDITVHD ADTLRFVLND DPAEAVAISH DATA SEQUENCE SAGMGKEGVE DGVMGVLRFQ SGVIAQFHDA FTTKFAETGF EVHGTEGSLI DATA SEQUENCE GRNVMTQKPV GTVTLRNAEG ESQLPLDPAN LYETALAAFH SAIEGHGQPS DATA SEQUENCE ATGEDGVWSL ATGLAVVKAA ATGQAAEIET GL 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.550 175.510 0.067 0.000 1.280 2 N CA 0.000 53.002 53.050 -0.081 0.000 0.885 2 N CB 0.000 38.458 38.487 -0.048 0.000 1.341 3 R N -0.250 120.250 120.500 -0.000 0.000 2.387 3 R HA 0.433 4.773 4.340 0.000 0.000 0.314 3 R C -1.247 175.057 176.300 0.007 0.000 0.958 3 R CA -0.472 55.673 56.100 0.075 0.000 0.846 3 R CB 1.427 31.750 30.300 0.040 0.000 1.147 3 R HN 0.156 nan 8.270 nan 0.000 0.447 4 W N 0.613 121.969 121.300 0.094 0.000 2.706 4 W HA 0.602 5.262 4.660 -0.000 0.000 0.346 4 W C 0.178 176.751 176.519 0.091 0.000 1.071 4 W CA -0.564 56.846 57.345 0.108 0.000 1.206 4 W CB 2.246 31.772 29.460 0.110 0.000 1.413 4 W HN 0.607 nan 8.180 nan 0.000 0.542 5 G N 2.366 111.372 108.800 0.344 0.000 2.609 5 G HA2 0.614 4.574 3.960 0.000 0.000 0.308 5 G HA3 0.614 4.574 3.960 0.000 0.000 0.308 5 G C -2.088 172.975 174.900 0.272 0.000 1.369 5 G CA -0.748 44.493 45.100 0.235 0.000 0.958 5 G HN 0.247 nan 8.290 nan 0.000 0.499 6 L N 2.433 123.785 121.223 0.216 0.000 2.276 6 L HA 0.458 4.798 4.340 0.000 0.000 0.286 6 L C 0.269 177.181 176.870 0.070 0.000 1.061 6 L CA -0.526 54.428 54.840 0.189 0.000 0.807 6 L CB 1.329 43.499 42.059 0.185 0.000 1.177 6 L HN 0.393 nan 8.230 nan 0.000 0.429 7 I N 3.630 124.204 120.570 0.006 0.000 2.306 7 I HA 0.620 4.790 4.170 0.000 0.000 0.288 7 I C 0.459 176.498 176.117 -0.131 0.000 1.036 7 I CA -0.304 60.959 61.300 -0.062 0.000 1.221 7 I CB 0.789 38.751 38.000 -0.063 0.000 1.385 7 I HN 0.697 nan 8.210 nan 0.000 0.472 8 G N 4.435 113.154 108.800 -0.136 0.000 3.162 8 G HA2 0.198 4.158 3.960 0.000 0.000 0.599 8 G HA3 0.198 4.158 3.960 0.000 0.000 0.599 8 G C -0.502 174.226 174.900 -0.285 0.000 1.335 8 G CA -0.547 44.443 45.100 -0.183 0.000 1.091 8 G HN 0.817 nan 8.290 nan 0.000 0.570 9 A N 2.018 124.586 122.820 -0.420 0.000 3.037 9 A HA 0.646 4.966 4.320 0.000 0.000 0.272 9 A C 1.177 178.471 177.584 -0.483 0.000 1.723 9 A CA 0.743 52.235 52.037 -0.908 0.000 1.413 9 A CB -0.680 17.852 19.000 -0.779 0.000 1.112 9 A HN 2.202 nan 8.150 nan 0.000 0.606 10 S N -0.099 115.482 115.700 -0.197 0.000 2.651 10 S HA 0.407 4.877 4.470 0.000 0.000 0.291 10 S C 1.134 175.865 174.600 0.218 0.000 1.141 10 S CA 0.223 58.456 58.200 0.056 0.000 1.027 10 S CB 1.335 64.570 63.200 0.059 0.000 1.043 10 S HN 0.813 nan 8.310 nan 0.000 0.530 11 T N 0.526 115.206 114.554 0.211 0.000 2.915 11 T HA -0.111 4.239 4.350 0.000 0.000 0.269 11 T C 1.518 176.331 174.700 0.187 0.000 1.071 11 T CA 1.400 63.627 62.100 0.211 0.000 1.132 11 T CB -0.685 68.315 68.868 0.221 0.000 0.878 11 T HN 0.595 nan 8.240 nan 0.000 0.479 12 I N 1.457 122.145 120.570 0.197 0.000 2.286 12 I HA 0.216 4.386 4.170 0.000 0.000 0.245 12 I C 2.644 178.857 176.117 0.160 0.000 1.104 12 I CA 1.192 62.602 61.300 0.184 0.000 1.397 12 I CB -0.922 37.193 38.000 0.192 0.000 1.072 12 I HN 0.289 nan 8.210 nan 0.000 0.417 13 A N 0.966 123.948 122.820 0.269 0.000 1.884 13 A HA -0.337 3.983 4.320 0.000 0.000 0.219 13 A C 2.620 180.275 177.584 0.117 0.000 1.197 13 A CA 2.459 54.645 52.037 0.249 0.000 0.637 13 A CB -0.921 18.302 19.000 0.371 0.000 0.827 13 A HN 0.550 nan 8.150 nan 0.000 0.450 14 R N -0.524 120.071 120.500 0.159 0.000 2.062 14 R HA -0.107 4.233 4.340 0.000 0.000 0.229 14 R C 2.065 178.288 176.300 -0.128 0.000 1.128 14 R CA 1.665 57.762 56.100 -0.006 0.000 0.960 14 R CB -0.289 29.997 30.300 -0.023 0.000 0.855 14 R HN 0.664 nan 8.270 nan 0.000 0.432 15 E N -1.589 118.536 120.200 -0.126 0.000 2.152 15 E HA -0.160 4.190 4.350 0.000 0.000 0.192 15 E C 0.755 176.960 176.600 -0.658 0.000 0.983 15 E CA 1.386 57.562 56.400 -0.374 0.000 0.818 15 E CB 0.194 29.728 29.700 -0.277 0.000 0.758 15 E HN 0.462 nan 8.360 nan 0.000 0.467 16 W N -2.579 118.542 121.300 -0.298 0.000 4.811 16 W HA 0.096 4.756 4.660 0.000 0.000 0.178 16 W C 1.732 177.990 176.519 -0.435 0.000 1.104 16 W CA -0.282 56.784 57.345 -0.465 0.000 1.779 16 W CB 0.192 29.015 29.460 -1.061 0.000 0.601 16 W HN -0.245 nan 8.180 nan 0.000 1.017 17 V N 1.426 121.207 119.914 -0.221 0.000 2.427 17 V HA -0.264 3.856 4.120 0.000 0.000 0.248 17 V C 1.727 177.611 176.094 -0.350 0.000 1.051 17 V CA 1.746 63.812 62.300 -0.391 0.000 1.048 17 V CB -0.693 30.676 31.823 -0.757 0.000 0.666 17 V HN 0.130 nan 8.190 nan 0.000 0.456 18 I N 0.777 121.220 120.570 -0.212 0.000 2.163 18 I HA -0.140 4.030 4.170 0.000 0.000 0.240 18 I C 2.644 178.680 176.117 -0.134 0.000 1.081 18 I CA 1.803 63.011 61.300 -0.155 0.000 1.353 18 I CB -0.938 37.016 38.000 -0.077 0.000 1.054 18 I HN 0.366 nan 8.210 nan 0.000 0.407 19 G N 0.361 109.089 108.800 -0.120 0.000 2.446 19 G HA2 -0.283 3.677 3.960 0.000 0.000 0.217 19 G HA3 -0.283 3.677 3.960 0.000 0.000 0.217 19 G C 1.846 176.714 174.900 -0.053 0.000 1.168 19 G CA 0.940 45.990 45.100 -0.084 0.000 0.771 19 G HN 0.499 nan 8.290 nan 0.000 0.551 20 A N 0.933 123.718 122.820 -0.059 0.000 1.851 20 A HA -0.051 4.269 4.320 0.000 0.000 0.216 20 A C 2.416 179.949 177.584 -0.086 0.000 1.195 20 A CA 1.524 53.536 52.037 -0.042 0.000 0.622 20 A CB -0.552 18.421 19.000 -0.044 0.000 0.831 20 A HN 0.364 nan 8.150 nan 0.000 0.444 21 I N -0.798 119.650 120.570 -0.204 0.000 2.185 21 I HA -0.353 3.817 4.170 0.000 0.000 0.246 21 I C 2.826 178.970 176.117 0.044 0.000 1.088 21 I CA 1.840 63.020 61.300 -0.200 0.000 1.347 21 I CB -0.231 37.508 38.000 -0.434 0.000 1.041 21 I HN 0.356 nan 8.210 nan 0.000 0.415 22 R N 0.079 120.584 120.500 0.008 0.000 2.100 22 R HA 0.074 4.414 4.340 0.000 0.000 0.220 22 R C 2.349 178.680 176.300 0.051 0.000 1.091 22 R CA 1.050 57.175 56.100 0.043 0.000 0.986 22 R CB -0.334 29.973 30.300 0.010 0.000 0.888 22 R HN 0.300 nan 8.270 nan 0.000 0.444 23 A N 1.362 124.203 122.820 0.035 0.000 2.019 23 A HA -0.107 4.213 4.320 0.000 0.000 0.219 23 A C 1.776 179.402 177.584 0.071 0.000 1.164 23 A CA 1.670 53.733 52.037 0.043 0.000 0.644 23 A CB -0.476 18.546 19.000 0.037 0.000 0.805 23 A HN 0.408 nan 8.150 nan 0.000 0.449 24 T N -4.311 110.307 114.554 0.107 0.000 3.264 24 T HA 0.456 4.806 4.350 0.000 0.000 0.257 24 T C 1.122 175.952 174.700 0.218 0.000 0.976 24 T CA 0.730 62.932 62.100 0.170 0.000 0.908 24 T CB -0.213 68.779 68.868 0.207 0.000 1.082 24 T HN 1.568 nan 8.240 nan 0.000 0.567 25 G N 0.051 108.930 108.800 0.131 0.000 2.189 25 G HA2 -0.139 3.821 3.960 0.000 0.000 0.267 25 G HA3 -0.139 3.821 3.960 0.000 0.000 0.267 25 G C 0.508 175.436 174.900 0.046 0.000 0.975 25 G CA -0.136 45.011 45.100 0.078 0.000 0.644 25 G HN 1.079 nan 8.290 nan 0.000 0.537 26 G N -0.923 107.943 108.800 0.110 0.000 2.532 26 G HA2 0.702 4.662 3.960 0.000 0.000 0.291 26 G HA3 0.702 4.662 3.960 0.000 0.000 0.291 26 G C -0.412 174.589 174.900 0.169 0.000 1.349 26 G CA 0.522 45.693 45.100 0.119 0.000 1.038 26 G HN 0.796 nan 8.290 nan 0.000 0.518 27 E N -1.945 118.395 120.200 0.233 0.000 2.392 27 E HA 0.485 4.835 4.350 0.000 0.000 0.279 27 E C -1.443 175.298 176.600 0.236 0.000 0.964 27 E CA -0.657 55.848 56.400 0.174 0.000 0.777 27 E CB 1.994 31.760 29.700 0.110 0.000 1.249 27 E HN 0.350 nan 8.360 nan 0.000 0.449 28 V N 4.282 124.294 119.914 0.163 0.000 2.347 28 V HA 0.282 4.402 4.120 0.000 0.000 0.280 28 V C 1.003 177.179 176.094 0.138 0.000 1.021 28 V CA -0.057 62.353 62.300 0.184 0.000 0.847 28 V CB 0.828 32.729 31.823 0.130 0.000 0.990 28 V HN 0.709 nan 8.190 nan 0.000 0.444 29 V N 1.374 121.375 119.914 0.145 0.000 3.523 29 V HA 0.418 4.538 4.120 0.000 0.000 0.255 29 V C 0.652 176.800 176.094 0.089 0.000 1.226 29 V CA 0.805 63.166 62.300 0.100 0.000 1.092 29 V CB 0.841 32.715 31.823 0.086 0.000 0.817 29 V HN 0.676 nan 8.190 nan 0.000 0.458 30 S N 0.351 116.115 115.700 0.107 0.000 2.607 30 S HA 0.871 5.341 4.470 0.000 0.000 0.273 30 S C -0.885 173.779 174.600 0.106 0.000 1.148 30 S CA -0.576 57.678 58.200 0.090 0.000 0.833 30 S CB 1.890 65.131 63.200 0.070 0.000 1.130 30 S HN 0.699 nan 8.310 nan 0.000 0.470 31 M N 1.477 121.128 119.600 0.085 0.000 2.569 31 M HA 0.787 5.267 4.480 0.000 0.000 0.279 31 M C -1.088 175.230 176.300 0.030 0.000 1.253 31 M CA -1.008 54.336 55.300 0.073 0.000 0.867 31 M CB 1.941 34.598 32.600 0.095 0.000 1.727 31 M HN 0.572 nan 8.290 nan 0.000 0.467 32 M N 1.622 121.222 119.600 0.000 0.000 2.383 32 M HA 0.862 5.342 4.480 0.000 0.000 0.325 32 M C -1.255 175.007 176.300 -0.063 0.000 1.092 32 M CA -0.408 54.878 55.300 -0.023 0.000 0.961 32 M CB 2.152 34.742 32.600 -0.016 0.000 1.672 32 M HN 0.843 nan 8.290 nan 0.000 0.438 33 S N 1.236 116.899 115.700 -0.062 0.000 2.546 33 S HA 0.580 5.050 4.470 0.000 0.000 0.274 33 S C 0.490 175.055 174.600 -0.058 0.000 1.121 33 S CA 0.013 58.161 58.200 -0.087 0.000 0.887 33 S CB 1.270 64.403 63.200 -0.110 0.000 1.094 33 S HN 1.106 nan 8.310 nan 0.000 0.474 34 T N 0.376 114.894 114.554 -0.061 0.000 3.098 34 T HA 0.119 4.469 4.350 0.000 0.000 0.266 34 T C 0.748 175.429 174.700 -0.032 0.000 1.145 34 T CA 0.720 62.793 62.100 -0.044 0.000 1.092 34 T CB -0.230 68.610 68.868 -0.046 0.000 0.908 34 T HN 0.467 nan 8.240 nan 0.000 0.526 35 S N -0.038 115.643 115.700 -0.032 0.000 2.474 35 S HA 0.692 5.162 4.470 0.000 0.000 0.321 35 S C 1.286 175.880 174.600 -0.009 0.000 1.080 35 S CA -0.360 57.829 58.200 -0.017 0.000 1.106 35 S CB 0.924 64.116 63.200 -0.014 0.000 0.984 35 S HN 0.400 nan 8.310 nan 0.000 0.464 36 A N 4.432 127.250 122.820 -0.003 0.000 1.877 36 A HA -0.061 4.259 4.320 0.000 0.000 0.216 36 A C 2.028 179.619 177.584 0.012 0.000 1.186 36 A CA 1.307 53.346 52.037 0.004 0.000 0.620 36 A CB -0.567 18.435 19.000 0.003 0.000 0.822 36 A HN 0.852 nan 8.150 nan 0.000 0.443 37 E N -0.763 119.444 120.200 0.012 0.000 2.031 37 E HA -0.189 4.161 4.350 0.000 0.000 0.193 37 E C 2.363 178.982 176.600 0.031 0.000 0.994 37 E CA 0.979 57.391 56.400 0.019 0.000 0.800 37 E CB -0.244 29.465 29.700 0.015 0.000 0.752 37 E HN 0.490 nan 8.360 nan 0.000 0.447 38 R N 0.027 120.544 120.500 0.028 0.000 2.090 38 R HA -0.083 4.257 4.340 0.000 0.000 0.228 38 R C 2.343 178.684 176.300 0.068 0.000 1.110 38 R CA 1.167 57.295 56.100 0.047 0.000 0.973 38 R CB -0.433 29.882 30.300 0.025 0.000 0.869 38 R HN 0.167 nan 8.270 nan 0.000 0.440 39 G N -0.001 108.817 108.800 0.031 0.000 2.422 39 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 39 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 39 G C 1.444 176.396 174.900 0.087 0.000 1.146 39 G CA 0.865 45.984 45.100 0.032 0.000 0.769 39 G HN 0.454 nan 8.290 nan 0.000 0.547 40 A N 0.878 123.737 122.820 0.066 0.000 1.898 40 A HA 0.468 4.788 4.320 0.000 0.000 0.214 40 A C 2.774 180.401 177.584 0.070 0.000 1.183 40 A CA 1.843 53.916 52.037 0.060 0.000 0.622 40 A CB -0.638 18.385 19.000 0.038 0.000 0.824 40 A HN 0.666 nan 8.150 nan 0.000 0.444 41 A N -1.340 121.524 122.820 0.074 0.000 1.873 41 A HA -0.101 4.219 4.320 0.000 0.000 0.215 41 A C 2.137 179.775 177.584 0.090 0.000 1.186 41 A CA 1.610 53.686 52.037 0.065 0.000 0.616 41 A CB -0.899 18.135 19.000 0.057 0.000 0.823 41 A HN 0.662 nan 8.150 nan 0.000 0.442 42 Y N 0.711 121.012 120.300 0.001 0.000 2.165 42 Y HA -0.163 4.386 4.550 -0.000 0.000 0.286 42 Y C 2.675 178.576 175.900 0.002 0.000 1.155 42 Y CA 1.406 59.507 58.100 0.002 0.000 1.164 42 Y CB -0.474 37.990 38.460 0.008 0.000 0.978 42 Y HN 0.329 nan 8.280 nan 0.000 0.513 43 A N -0.380 122.582 122.820 0.237 0.000 1.865 43 A HA -0.261 4.059 4.320 0.000 0.000 0.217 43 A C 2.349 179.956 177.584 0.038 0.000 1.191 43 A CA 2.926 55.047 52.037 0.139 0.000 0.623 43 A CB -1.674 17.397 19.000 0.118 0.000 0.826 43 A HN 0.604 nan 8.150 nan 0.000 0.444 44 T N -2.707 111.863 114.554 0.027 0.000 2.833 44 T HA -0.146 4.204 4.350 0.000 0.000 0.269 44 T C 1.695 176.372 174.700 -0.038 0.000 1.054 44 T CA 1.539 63.638 62.100 -0.002 0.000 1.135 44 T CB -0.327 68.543 68.868 0.003 0.000 0.869 44 T HN 0.429 nan 8.240 nan 0.000 0.466 45 E N 1.484 121.645 120.200 -0.066 0.000 2.204 45 E HA -0.060 4.290 4.350 0.000 0.000 0.194 45 E C 1.183 177.685 176.600 -0.163 0.000 0.989 45 E CA 0.677 57.006 56.400 -0.119 0.000 0.824 45 E CB -0.114 29.493 29.700 -0.155 0.000 0.756 45 E HN 0.576 nan 8.360 nan 0.000 0.477 46 N N -0.984 117.610 118.700 -0.177 0.000 2.200 46 N HA 0.070 4.810 4.740 0.000 0.000 0.224 46 N C 0.426 175.885 175.510 -0.086 0.000 1.179 46 N CA 0.655 53.595 53.050 -0.184 0.000 0.877 46 N CB 1.519 39.823 38.487 -0.305 0.000 1.072 46 N HN 0.150 nan 8.380 nan 0.000 0.519 47 G N 1.673 110.442 108.800 -0.052 0.000 2.176 47 G HA2 -0.266 3.694 3.960 0.000 0.000 0.252 47 G HA3 -0.266 3.694 3.960 0.000 0.000 0.252 47 G C -0.103 174.802 174.900 0.007 0.000 1.024 47 G CA -0.030 45.057 45.100 -0.021 0.000 0.755 47 G HN 0.294 nan 8.290 nan 0.000 0.507 48 I N 0.470 121.055 120.570 0.026 0.000 2.353 48 I HA 0.500 4.670 4.170 0.000 0.000 0.293 48 I C 1.826 177.973 176.117 0.050 0.000 0.992 48 I CA 0.049 61.382 61.300 0.054 0.000 1.268 48 I CB 1.452 39.508 38.000 0.092 0.000 1.387 48 I HN 0.053 nan 8.210 nan 0.000 0.478 49 G N 5.967 114.796 108.800 0.049 0.000 2.433 49 G HA2 -0.096 3.864 3.960 0.000 0.000 0.216 49 G HA3 -0.096 3.864 3.960 0.000 0.000 0.216 49 G C 0.535 175.460 174.900 0.040 0.000 1.186 49 G CA 0.494 45.617 45.100 0.039 0.000 0.779 49 G HN 0.546 nan 8.290 nan 0.000 0.543 50 K N 0.284 120.713 120.400 0.048 0.000 2.207 50 K HA 0.536 4.856 4.320 0.000 0.000 0.255 50 K C -0.916 175.716 176.600 0.052 0.000 0.941 50 K CA -0.479 55.835 56.287 0.044 0.000 0.825 50 K CB 2.172 34.696 32.500 0.040 0.000 1.119 50 K HN 0.204 nan 8.250 nan 0.000 0.430 51 S N 0.199 115.926 115.700 0.045 0.000 2.502 51 S HA 0.625 5.095 4.470 0.000 0.000 0.304 51 S C -0.190 174.427 174.600 0.027 0.000 1.097 51 S CA -0.802 57.424 58.200 0.043 0.000 1.045 51 S CB 1.133 64.363 63.200 0.051 0.000 1.019 51 S HN 0.437 nan 8.310 nan 0.000 0.481 52 V N -0.175 119.751 119.914 0.020 0.000 3.019 52 V HA 0.851 4.971 4.120 0.000 0.000 0.317 52 V C 0.488 176.581 176.094 -0.001 0.000 1.094 52 V CA -0.343 61.963 62.300 0.010 0.000 1.000 52 V CB 1.365 33.194 31.823 0.011 0.000 1.060 52 V HN 1.089 nan 8.190 nan 0.000 0.443 53 T N -2.030 112.522 114.554 -0.004 0.000 3.228 53 T HA 0.392 4.742 4.350 0.000 0.000 0.278 53 T C 0.332 175.023 174.700 -0.014 0.000 1.014 53 T CA 0.437 62.530 62.100 -0.012 0.000 0.904 53 T CB -0.397 68.465 68.868 -0.010 0.000 1.110 53 T HN 1.267 nan 8.240 nan 0.000 0.541 54 S N 0.310 116.003 115.700 -0.011 0.000 2.736 54 S HA 0.438 4.908 4.470 0.000 0.000 0.285 54 S C 1.031 175.625 174.600 -0.011 0.000 1.163 54 S CA -0.576 57.617 58.200 -0.011 0.000 1.025 54 S CB 1.407 64.602 63.200 -0.008 0.000 1.030 54 S HN 0.007 nan 8.310 nan 0.000 0.486 55 V N 4.318 124.223 119.914 -0.016 0.000 2.278 55 V HA -0.146 3.974 4.120 0.000 0.000 0.251 55 V C 2.541 178.630 176.094 -0.009 0.000 1.062 55 V CA 2.164 64.455 62.300 -0.015 0.000 1.038 55 V CB -0.560 31.252 31.823 -0.020 0.000 0.646 55 V HN 0.820 nan 8.190 nan 0.000 0.447 56 E N -0.457 119.738 120.200 -0.010 0.000 2.106 56 E HA -0.185 4.165 4.350 0.000 0.000 0.192 56 E C 2.226 178.822 176.600 -0.005 0.000 0.984 56 E CA 0.924 57.319 56.400 -0.009 0.000 0.806 56 E CB -0.196 29.498 29.700 -0.010 0.000 0.750 56 E HN 0.681 nan 8.360 nan 0.000 0.458 57 E N 0.470 120.668 120.200 -0.003 0.000 2.038 57 E HA -0.188 4.162 4.350 0.000 0.000 0.195 57 E C 2.249 178.852 176.600 0.006 0.000 1.000 57 E CA 0.835 57.235 56.400 0.001 0.000 0.803 57 E CB -0.159 29.542 29.700 0.002 0.000 0.750 57 E HN 0.077 nan 8.360 nan 0.000 0.448 58 L N 0.675 121.903 121.223 0.008 0.000 2.012 58 L HA -0.191 4.149 4.340 0.000 0.000 0.210 58 L C 2.505 179.385 176.870 0.017 0.000 1.073 58 L CA 1.795 56.647 54.840 0.019 0.000 0.748 58 L CB -0.352 41.721 42.059 0.023 0.000 0.891 58 L HN 0.148 nan 8.230 nan 0.000 0.431 59 V N -2.850 117.069 119.914 0.008 0.000 2.649 59 V HA 0.138 4.258 4.120 0.000 0.000 0.248 59 V C 2.181 178.270 176.094 -0.008 0.000 1.054 59 V CA 1.324 63.625 62.300 0.002 0.000 1.073 59 V CB -1.303 30.518 31.823 -0.004 0.000 0.699 59 V HN 0.406 nan 8.190 nan 0.000 0.463 60 G N 0.158 108.953 108.800 -0.008 0.000 2.572 60 G HA2 -0.113 3.847 3.960 0.000 0.000 0.216 60 G HA3 -0.113 3.847 3.960 0.000 0.000 0.216 60 G C 0.578 175.473 174.900 -0.007 0.000 1.133 60 G CA 0.530 45.624 45.100 -0.011 0.000 0.791 60 G HN 0.580 nan 8.290 nan 0.000 0.538 61 D N 1.417 121.816 120.400 -0.000 0.000 2.570 61 D HA 0.005 4.645 4.640 0.000 0.000 0.243 61 D C -1.367 174.933 176.300 -0.001 0.000 1.171 61 D CA -1.306 52.696 54.000 0.004 0.000 0.879 61 D CB 1.599 42.407 40.800 0.015 0.000 1.143 61 D HN 0.146 nan 8.370 nan 0.000 0.511 62 P HA 0.054 nan 4.420 nan 0.000 0.245 62 P C 0.340 177.636 177.300 -0.006 0.000 1.212 62 P CA 0.167 63.262 63.100 -0.009 0.000 0.774 62 P CB 0.501 32.196 31.700 -0.008 0.000 0.999 63 D N -0.482 119.919 120.400 0.002 0.000 2.271 63 D HA -0.028 4.612 4.640 0.000 0.000 0.206 63 D C 0.725 177.030 176.300 0.008 0.000 0.967 63 D CA 0.503 54.508 54.000 0.008 0.000 0.867 63 D CB -0.012 40.799 40.800 0.018 0.000 0.960 63 D HN 0.080 nan 8.370 nan 0.000 0.509 64 V N -0.063 119.856 119.914 0.007 0.000 2.530 64 V HA 0.240 4.360 4.120 0.000 0.000 0.282 64 V C 0.490 176.560 176.094 -0.041 0.000 1.048 64 V CA -0.212 62.089 62.300 0.002 0.000 0.997 64 V CB 1.717 33.556 31.823 0.027 0.000 0.987 64 V HN -0.185 nan 8.190 nan 0.000 0.477 65 D N 3.754 124.103 120.400 -0.085 0.000 2.323 65 D HA 0.345 4.985 4.640 0.000 0.000 0.218 65 D C 0.764 176.972 176.300 -0.153 0.000 0.973 65 D CA 1.474 55.412 54.000 -0.103 0.000 0.890 65 D CB 0.778 41.525 40.800 -0.087 0.000 1.011 65 D HN 0.908 nan 8.370 nan 0.000 0.499 66 A N 0.419 123.029 122.820 -0.350 0.000 2.401 66 A HA 0.614 4.934 4.320 0.000 0.000 0.310 66 A C -0.911 176.501 177.584 -0.287 0.000 1.075 66 A CA -0.527 51.196 52.037 -0.523 0.000 0.746 66 A CB 2.014 20.094 19.000 -1.534 0.000 1.277 66 A HN -0.098 nan 8.150 nan 0.000 0.425 67 V N 1.930 121.832 119.914 -0.020 0.000 2.448 67 V HA 0.314 4.434 4.120 0.000 0.000 0.295 67 V C -1.133 175.223 176.094 0.438 0.000 1.025 67 V CA -0.442 61.985 62.300 0.211 0.000 0.859 67 V CB 1.324 33.210 31.823 0.106 0.000 0.988 67 V HN 0.788 nan 8.190 nan 0.000 0.431 68 Y N 5.303 125.838 120.300 0.392 0.000 2.367 68 Y HA 0.577 5.127 4.550 -0.000 0.000 0.342 68 Y C -0.225 175.700 175.900 0.040 0.000 0.979 68 Y CA -0.878 57.326 58.100 0.175 0.000 1.161 68 Y CB 1.410 39.886 38.460 0.027 0.000 1.155 68 Y HN 0.399 nan 8.280 nan 0.000 0.503 69 V N 6.441 126.109 119.914 -0.410 0.000 2.334 69 V HA 0.213 4.333 4.120 0.000 0.000 0.267 69 V C 0.189 175.785 176.094 -0.829 0.000 1.040 69 V CA 0.087 62.087 62.300 -0.500 0.000 0.866 69 V CB 0.633 32.252 31.823 -0.341 0.000 1.019 69 V HN 0.872 nan 8.190 nan 0.000 0.468 70 S N 1.493 116.741 115.700 -0.752 0.000 2.661 70 S HA 0.199 4.669 4.470 0.000 0.000 0.245 70 S C 0.462 174.949 174.600 -0.189 0.000 1.117 70 S CA -0.235 57.663 58.200 -0.504 0.000 1.091 70 S CB 0.091 62.999 63.200 -0.487 0.000 0.887 70 S HN 0.771 nan 8.310 nan 0.000 0.491 71 T N 0.277 114.758 114.554 -0.123 0.000 2.824 71 T HA 0.524 4.874 4.350 0.000 0.000 0.277 71 T C 0.747 175.333 174.700 -0.190 0.000 0.975 71 T CA -0.112 61.916 62.100 -0.121 0.000 0.966 71 T CB 0.469 69.272 68.868 -0.109 0.000 1.054 71 T HN 0.522 nan 8.240 nan 0.000 0.533 72 T N 0.450 114.726 114.554 -0.463 0.000 2.788 72 T HA 0.035 4.385 4.350 0.000 0.000 0.333 72 T C 1.021 175.249 174.700 -0.785 0.000 1.090 72 T CA -0.404 61.189 62.100 -0.845 0.000 1.094 72 T CB -0.014 68.326 68.868 -0.879 0.000 0.999 72 T HN 0.583 nan 8.240 nan 0.000 0.549 73 N N 0.996 119.176 118.700 -0.865 0.000 2.409 73 N HA -0.060 4.680 4.740 0.000 0.000 0.179 73 N C 1.668 176.827 175.510 -0.585 0.000 1.032 73 N CA 0.749 53.222 53.050 -0.962 0.000 0.898 73 N CB -0.257 37.893 38.487 -0.562 0.000 0.971 73 N HN 0.875 nan 8.380 nan 0.000 0.441 74 E N 0.343 120.317 120.200 -0.377 0.000 2.494 74 E HA -0.036 4.314 4.350 0.000 0.000 0.193 74 E C 0.753 177.254 176.600 -0.164 0.000 1.074 74 E CA 0.246 56.518 56.400 -0.214 0.000 0.867 74 E CB -0.007 29.597 29.700 -0.160 0.000 0.924 74 E HN 0.137 nan 8.360 nan 0.000 0.502 75 L N -0.246 120.863 121.223 -0.191 0.000 2.749 75 L HA 0.211 4.551 4.340 0.000 0.000 0.242 75 L C 1.890 178.764 176.870 0.006 0.000 1.103 75 L CA 0.397 55.181 54.840 -0.093 0.000 0.906 75 L CB -0.498 41.496 42.059 -0.108 0.000 1.228 75 L HN 0.202 nan 8.230 nan 0.000 0.517 76 H N -0.553 118.444 119.070 -0.121 0.000 2.321 76 H HA -0.158 4.398 4.556 -0.000 0.000 0.300 76 H C 2.195 177.481 175.328 -0.071 0.000 1.087 76 H CA 1.416 57.400 56.048 -0.107 0.000 1.319 76 H CB 0.463 30.162 29.762 -0.106 0.000 1.379 76 H HN 0.171 nan 8.280 nan 0.000 0.501 77 R N 1.568 122.115 120.500 0.078 0.000 2.070 77 R HA -0.159 4.181 4.340 0.000 0.000 0.232 77 R C 2.317 178.623 176.300 0.009 0.000 1.138 77 R CA 2.079 58.196 56.100 0.029 0.000 0.936 77 R CB -0.227 30.079 30.300 0.010 0.000 0.839 77 R HN 0.584 nan 8.270 nan 0.000 0.429 78 E N 0.294 120.493 120.200 -0.003 0.000 2.160 78 E HA -0.257 4.093 4.350 0.000 0.000 0.195 78 E C 1.890 178.483 176.600 -0.011 0.000 0.991 78 E CA 1.362 57.756 56.400 -0.011 0.000 0.810 78 E CB -0.276 29.412 29.700 -0.020 0.000 0.742 78 E HN 0.574 nan 8.360 nan 0.000 0.466 79 Q N 0.412 120.206 119.800 -0.011 0.000 2.187 79 Q HA -0.075 4.265 4.340 0.000 0.000 0.199 79 Q C 2.371 178.362 176.000 -0.014 0.000 0.957 79 Q CA 1.781 57.574 55.803 -0.017 0.000 0.857 79 Q CB 0.035 28.757 28.738 -0.026 0.000 0.929 79 Q HN 0.487 nan 8.270 nan 0.000 0.453 80 T N -1.109 113.439 114.554 -0.010 0.000 3.043 80 T HA 0.056 4.406 4.350 0.000 0.000 0.263 80 T C 1.775 176.478 174.700 0.005 0.000 1.094 80 T CA 0.228 62.327 62.100 -0.003 0.000 1.127 80 T CB 0.011 68.877 68.868 -0.003 0.000 0.905 80 T HN 0.113 nan 8.240 nan 0.000 0.490 81 L N 0.767 121.991 121.223 0.001 0.000 2.095 81 L HA 0.209 4.549 4.340 0.000 0.000 0.204 81 L C 3.329 180.195 176.870 -0.007 0.000 1.080 81 L CA 0.875 55.715 54.840 -0.001 0.000 0.759 81 L CB -0.856 41.202 42.059 -0.003 0.000 0.914 81 L HN 0.361 nan 8.230 nan 0.000 0.439 82 A N 0.716 123.530 122.820 -0.009 0.000 1.894 82 A HA -0.370 3.950 4.320 0.000 0.000 0.220 82 A C 2.482 180.059 177.584 -0.013 0.000 1.237 82 A CA 2.645 54.675 52.037 -0.012 0.000 0.660 82 A CB -1.081 17.911 19.000 -0.013 0.000 0.835 82 A HN 0.433 nan 8.150 nan 0.000 0.461 83 A N -0.967 121.848 122.820 -0.008 0.000 1.972 83 A HA -0.002 4.318 4.320 0.000 0.000 0.219 83 A C 2.113 179.684 177.584 -0.022 0.000 1.169 83 A CA 1.547 53.578 52.037 -0.010 0.000 0.635 83 A CB -0.553 18.451 19.000 0.006 0.000 0.810 83 A HN 0.553 nan 8.150 nan 0.000 0.446 84 I N -1.455 119.106 120.570 -0.015 0.000 2.406 84 I HA -0.144 4.026 4.170 0.000 0.000 0.249 84 I C 2.653 178.752 176.117 -0.031 0.000 1.122 84 I CA 0.597 61.883 61.300 -0.023 0.000 1.431 84 I CB -0.283 37.713 38.000 -0.006 0.000 1.087 84 I HN 0.249 nan 8.210 nan 0.000 0.424 85 R N 1.011 121.497 120.500 -0.024 0.000 2.091 85 R HA -0.138 4.202 4.340 0.000 0.000 0.238 85 R C 2.172 178.453 176.300 -0.032 0.000 1.136 85 R CA 1.546 57.631 56.100 -0.024 0.000 0.959 85 R CB -0.400 29.889 30.300 -0.019 0.000 0.856 85 R HN 0.325 nan 8.270 nan 0.000 0.437 86 A N 0.201 123.001 122.820 -0.034 0.000 2.239 86 A HA 0.096 4.416 4.320 0.000 0.000 0.209 86 A C 1.302 178.849 177.584 -0.062 0.000 1.171 86 A CA 0.886 52.898 52.037 -0.041 0.000 0.768 86 A CB -0.417 18.562 19.000 -0.035 0.000 0.790 86 A HN 0.505 nan 8.150 nan 0.000 0.478 87 G N -0.621 108.135 108.800 -0.074 0.000 2.198 87 G HA2 -0.251 3.709 3.960 0.000 0.000 0.260 87 G HA3 -0.251 3.709 3.960 0.000 0.000 0.260 87 G C -0.044 174.747 174.900 -0.183 0.000 1.025 87 G CA 0.541 45.574 45.100 -0.112 0.000 0.769 87 G HN 0.404 nan 8.290 nan 0.000 0.507 88 K N 0.761 121.065 120.400 -0.158 0.000 2.118 88 K HA 0.433 4.753 4.320 0.000 0.000 0.267 88 K C 0.762 177.231 176.600 -0.219 0.000 0.991 88 K CA -0.793 55.373 56.287 -0.202 0.000 0.916 88 K CB 0.541 32.984 32.500 -0.094 0.000 1.041 88 K HN 0.429 nan 8.250 nan 0.000 0.455 89 H N 0.261 119.320 119.070 -0.019 0.000 2.771 89 H HA 0.180 4.736 4.556 0.000 0.000 0.364 89 H C -0.167 175.240 175.328 0.132 0.000 1.133 89 H CA -0.046 56.041 56.048 0.064 0.000 1.423 89 H CB 0.596 30.401 29.762 0.072 0.000 1.425 89 H HN 0.041 nan 8.280 nan 0.000 0.606 90 V N 3.623 123.794 119.914 0.427 0.000 2.612 90 V HA 0.038 4.158 4.120 0.000 0.000 0.301 90 V C -0.460 175.849 176.094 0.358 0.000 1.059 90 V CA -0.757 61.729 62.300 0.310 0.000 0.886 90 V CB 2.213 34.139 31.823 0.171 0.000 1.007 90 V HN 0.377 nan 8.190 nan 0.000 0.426 91 L N 5.677 126.990 121.223 0.149 0.000 2.259 91 L HA 0.577 4.917 4.340 0.000 0.000 0.288 91 L C -0.180 176.744 176.870 0.090 0.000 1.051 91 L CA 0.253 55.080 54.840 -0.022 0.000 0.824 91 L CB 0.616 42.512 42.059 -0.272 0.000 1.206 91 L HN 0.862 nan 8.230 nan 0.000 0.429 92 C N 4.891 124.205 119.300 0.023 0.000 2.365 92 C HA 0.509 4.969 4.460 0.000 0.000 0.351 92 C C 0.499 175.386 174.990 -0.172 0.000 1.240 92 C CA -0.700 58.236 59.018 -0.136 0.000 2.062 92 C CB 0.565 28.222 27.740 -0.140 0.000 2.387 92 C HN 0.794 nan 8.230 nan 0.000 0.537 93 E N 2.359 122.338 120.200 -0.369 0.000 2.392 93 E HA 0.209 4.559 4.350 0.000 0.000 0.259 93 E C -0.220 176.276 176.600 -0.174 0.000 1.108 93 E CA 0.020 56.284 56.400 -0.228 0.000 0.916 93 E CB 0.993 30.553 29.700 -0.233 0.000 0.989 93 E HN 0.727 nan 8.360 nan 0.000 0.432 94 K N 1.727 122.070 120.400 -0.096 0.000 2.202 94 K HA 0.293 4.613 4.320 0.000 0.000 0.264 94 K C -2.426 174.224 176.600 0.085 0.000 1.010 94 K CA -1.423 54.802 56.287 -0.104 0.000 0.940 94 K CB -0.518 31.750 32.500 -0.386 0.000 0.983 94 K HN 0.074 nan 8.250 nan 0.000 0.475 95 P HA -0.024 nan 4.420 nan 0.000 0.271 95 P C 0.676 178.056 177.300 0.134 0.000 1.216 95 P CA -0.223 62.912 63.100 0.059 0.000 0.771 95 P CB 0.738 32.464 31.700 0.043 0.000 0.864 96 L N 1.287 122.559 121.223 0.082 0.000 2.034 96 L HA -0.253 4.087 4.340 0.000 0.000 0.217 96 L C 1.291 178.242 176.870 0.135 0.000 1.077 96 L CA 2.564 57.453 54.840 0.081 0.000 0.769 96 L CB -0.414 41.681 42.059 0.061 0.000 0.890 96 L HN 0.570 nan 8.230 nan 0.000 0.435 97 A N -2.573 120.297 122.820 0.084 0.000 3.065 97 A HA 0.539 4.859 4.320 0.000 0.000 0.293 97 A C 0.187 177.770 177.584 -0.002 0.000 1.213 97 A CA -0.503 51.560 52.037 0.042 0.000 0.667 97 A CB 1.011 20.025 19.000 0.022 0.000 1.412 97 A HN 0.075 nan 8.150 nan 0.000 0.601 98 M N 0.583 120.169 119.600 -0.023 0.000 2.300 98 M HA 0.199 4.679 4.480 0.000 0.000 0.313 98 M C 0.038 176.326 176.300 -0.021 0.000 0.988 98 M CA 0.644 55.927 55.300 -0.029 0.000 1.012 98 M CB 0.651 33.222 32.600 -0.048 0.000 1.586 98 M HN 0.863 nan 8.290 nan 0.000 0.562 99 T N -2.727 111.815 114.554 -0.020 0.000 2.894 99 T HA 0.524 4.874 4.350 0.000 0.000 0.309 99 T C 0.348 175.032 174.700 -0.026 0.000 1.208 99 T CA -0.775 61.311 62.100 -0.023 0.000 1.016 99 T CB 1.914 70.767 68.868 -0.023 0.000 1.192 99 T HN 0.042 nan 8.240 nan 0.000 0.491 100 L N 1.021 122.221 121.223 -0.038 0.000 2.217 100 L HA 0.091 4.431 4.340 0.000 0.000 0.211 100 L C 2.925 179.767 176.870 -0.046 0.000 1.107 100 L CA 1.145 55.954 54.840 -0.052 0.000 0.783 100 L CB -0.353 41.658 42.059 -0.081 0.000 0.919 100 L HN 0.862 nan 8.230 nan 0.000 0.442 101 E N 0.384 120.561 120.200 -0.038 0.000 2.049 101 E HA -0.278 4.072 4.350 0.000 0.000 0.198 101 E C 1.589 178.175 176.600 -0.024 0.000 1.007 101 E CA 1.989 58.371 56.400 -0.031 0.000 0.809 101 E CB 0.059 29.742 29.700 -0.027 0.000 0.749 101 E HN 0.495 nan 8.360 nan 0.000 0.450 102 D N -0.052 120.337 120.400 -0.019 0.000 2.117 102 D HA -0.147 4.493 4.640 0.000 0.000 0.197 102 D C 1.731 178.028 176.300 -0.005 0.000 0.987 102 D CA 1.400 55.393 54.000 -0.011 0.000 0.829 102 D CB -0.387 40.408 40.800 -0.010 0.000 0.961 102 D HN 0.269 nan 8.370 nan 0.000 0.460 103 A N 0.820 123.635 122.820 -0.007 0.000 1.898 103 A HA -0.133 4.187 4.320 0.000 0.000 0.216 103 A C 2.166 179.748 177.584 -0.003 0.000 1.181 103 A CA 1.078 53.117 52.037 0.002 0.000 0.620 103 A CB -0.338 18.662 19.000 -0.000 0.000 0.819 103 A HN 0.083 nan 8.150 nan 0.000 0.442 104 R N -0.570 119.917 120.500 -0.021 0.000 2.081 104 R HA -0.139 4.201 4.340 0.000 0.000 0.235 104 R C 2.258 178.552 176.300 -0.011 0.000 1.131 104 R CA 1.410 57.496 56.100 -0.024 0.000 0.960 104 R CB -0.353 29.922 30.300 -0.043 0.000 0.856 104 R HN 0.778 nan 8.270 nan 0.000 0.436 105 E N 0.918 121.112 120.200 -0.010 0.000 2.160 105 E HA -0.221 4.129 4.350 0.000 0.000 0.195 105 E C 1.896 178.498 176.600 0.003 0.000 0.991 105 E CA 1.282 57.678 56.400 -0.005 0.000 0.810 105 E CB 0.037 29.733 29.700 -0.007 0.000 0.742 105 E HN 0.288 nan 8.360 nan 0.000 0.466 106 M N -0.261 119.344 119.600 0.009 0.000 2.132 106 M HA -0.139 4.341 4.480 0.000 0.000 0.263 106 M C 2.240 178.557 176.300 0.028 0.000 1.065 106 M CA 0.961 56.273 55.300 0.019 0.000 1.122 106 M CB 0.097 32.712 32.600 0.025 0.000 1.365 106 M HN 0.031 nan 8.290 nan 0.000 0.411 107 V N -0.039 119.892 119.914 0.028 0.000 2.453 107 V HA -0.165 3.955 4.120 0.000 0.000 0.247 107 V C 2.415 178.526 176.094 0.028 0.000 1.048 107 V CA 1.673 63.995 62.300 0.037 0.000 1.049 107 V CB -0.862 30.982 31.823 0.036 0.000 0.672 107 V HN 0.494 nan 8.190 nan 0.000 0.457 108 V N -0.791 119.132 119.914 0.016 0.000 2.453 108 V HA -0.035 4.085 4.120 0.000 0.000 0.247 108 V C 2.505 178.605 176.094 0.010 0.000 1.048 108 V CA 1.657 63.964 62.300 0.011 0.000 1.049 108 V CB -1.250 30.575 31.823 0.003 0.000 0.672 108 V HN 0.353 nan 8.190 nan 0.000 0.457 109 A N 0.944 123.769 122.820 0.009 0.000 1.940 109 A HA 0.049 4.369 4.320 0.000 0.000 0.219 109 A C 2.429 180.018 177.584 0.009 0.000 1.176 109 A CA 2.346 54.387 52.037 0.006 0.000 0.631 109 A CB -1.024 17.978 19.000 0.005 0.000 0.814 109 A HN 1.000 nan 8.150 nan 0.000 0.446 110 A N -1.110 121.722 122.820 0.021 0.000 2.066 110 A HA 0.006 4.326 4.320 0.000 0.000 0.218 110 A C 2.186 179.784 177.584 0.024 0.000 1.157 110 A CA 1.196 53.250 52.037 0.028 0.000 0.670 110 A CB -0.331 18.701 19.000 0.054 0.000 0.804 110 A HN 0.526 nan 8.150 nan 0.000 0.453 111 R N -0.789 119.723 120.500 0.020 0.000 2.052 111 R HA -0.084 4.256 4.340 0.000 0.000 0.226 111 R C 2.226 178.531 176.300 0.008 0.000 1.145 111 R CA 1.360 57.470 56.100 0.017 0.000 0.952 111 R CB -0.223 30.087 30.300 0.017 0.000 0.847 111 R HN 0.478 nan 8.270 nan 0.000 0.431 112 E N 0.739 120.941 120.200 0.004 0.000 2.070 112 E HA -0.185 4.165 4.350 0.000 0.000 0.197 112 E C 1.579 178.175 176.600 -0.007 0.000 1.004 112 E CA 1.932 58.331 56.400 -0.002 0.000 0.805 112 E CB -0.209 29.489 29.700 -0.003 0.000 0.744 112 E HN 0.385 nan 8.360 nan 0.000 0.451 113 A N -0.786 122.029 122.820 -0.008 0.000 2.067 113 A HA 0.142 4.463 4.320 0.000 0.000 0.219 113 A C 1.962 179.532 177.584 -0.024 0.000 1.158 113 A CA 1.491 53.516 52.037 -0.020 0.000 0.661 113 A CB -0.796 18.189 19.000 -0.024 0.000 0.801 113 A HN 0.610 nan 8.150 nan 0.000 0.452 114 G N -1.561 107.233 108.800 -0.010 0.000 2.143 114 G HA2 -0.129 3.831 3.960 0.000 0.000 0.249 114 G HA3 -0.129 3.831 3.960 0.000 0.000 0.249 114 G C 0.351 175.255 174.900 0.008 0.000 0.981 114 G CA 0.724 45.822 45.100 -0.004 0.000 0.665 114 G HN 1.793 nan 8.290 nan 0.000 0.528 115 V N -1.643 118.275 119.914 0.008 0.000 2.630 115 V HA 0.873 4.993 4.120 0.000 0.000 0.305 115 V C 0.990 177.180 176.094 0.160 0.000 1.046 115 V CA -0.751 61.577 62.300 0.046 0.000 0.934 115 V CB 1.801 33.566 31.823 -0.097 0.000 1.003 115 V HN 1.591 nan 8.190 nan 0.000 0.451 116 V N 4.123 124.230 119.914 0.322 0.000 2.508 116 V HA 0.562 4.682 4.120 0.000 0.000 0.281 116 V C -0.263 175.956 176.094 0.209 0.000 1.041 116 V CA -0.135 62.225 62.300 0.099 0.000 1.016 116 V CB 0.906 32.592 31.823 -0.229 0.000 0.984 116 V HN 0.999 nan 8.190 nan 0.000 0.478 117 L N 6.884 128.218 121.223 0.186 0.000 2.282 117 L HA 0.932 5.272 4.340 0.000 0.000 0.288 117 L C 0.447 177.506 176.870 0.314 0.000 1.033 117 L CA 0.468 55.461 54.840 0.255 0.000 0.807 117 L CB 0.942 43.095 42.059 0.156 0.000 1.209 117 L HN 0.974 nan 8.230 nan 0.000 0.423 118 G N 2.506 111.599 108.800 0.488 0.000 2.448 118 G HA2 0.606 4.566 3.960 0.000 0.000 0.324 118 G HA3 0.606 4.566 3.960 0.000 0.000 0.324 118 G C -1.092 173.942 174.900 0.223 0.000 1.203 118 G CA -0.437 44.924 45.100 0.435 0.000 0.954 118 G HN 0.540 nan 8.290 nan 0.000 0.480 119 T N 0.887 115.543 114.554 0.169 0.000 2.794 119 T HA 0.202 4.552 4.350 0.000 0.000 0.280 119 T C 0.360 175.087 174.700 0.045 0.000 0.987 119 T CA -0.542 61.602 62.100 0.072 0.000 0.993 119 T CB 1.323 70.242 68.868 0.085 0.000 0.939 119 T HN 0.431 nan 8.240 nan 0.000 0.449 120 N N 2.724 121.417 118.700 -0.011 0.000 3.103 120 N HA -0.013 4.727 4.740 0.000 0.000 0.305 120 N C -0.554 174.973 175.510 0.028 0.000 1.232 120 N CA -0.093 52.976 53.050 0.031 0.000 1.190 120 N CB -0.368 38.181 38.487 0.104 0.000 1.461 120 N HN 0.491 nan 8.380 nan 0.000 0.538 121 H N 1.987 121.157 119.070 0.166 0.000 2.782 121 H HA 0.054 4.611 4.556 0.000 0.000 0.285 121 H C 1.156 176.514 175.328 0.049 0.000 1.093 121 H CA -0.064 56.117 56.048 0.221 0.000 1.410 121 H CB 0.723 30.555 29.762 0.118 0.000 1.439 121 H HN 0.555 nan 8.280 nan 0.000 0.469 122 H N 2.515 121.516 119.070 -0.116 0.000 2.497 122 H HA 0.013 4.569 4.556 0.000 0.000 0.282 122 H C 1.548 176.626 175.328 -0.417 0.000 1.003 122 H CA 0.146 55.949 56.048 -0.408 0.000 1.307 122 H CB 0.074 29.375 29.762 -0.767 0.000 1.437 122 H HN 0.436 nan 8.280 nan 0.000 0.544 123 L N 1.170 121.902 121.223 -0.818 0.000 2.240 123 L HA -0.004 4.336 4.340 0.000 0.000 0.211 123 L C 2.805 179.322 176.870 -0.589 0.000 1.106 123 L CA 1.102 55.480 54.840 -0.770 0.000 0.793 123 L CB -0.192 41.351 42.059 -0.861 0.000 0.927 123 L HN 0.265 nan 8.230 nan 0.000 0.446 124 R N -0.370 119.746 120.500 -0.640 0.000 2.235 124 R HA -0.062 4.278 4.340 0.000 0.000 0.213 124 R C 1.432 177.265 176.300 -0.777 0.000 1.059 124 R CA 1.076 56.588 56.100 -0.980 0.000 0.997 124 R CB -0.502 29.094 30.300 -1.173 0.000 0.884 124 R HN 0.337 nan 8.270 nan 0.000 0.462 125 N N 1.115 119.541 118.700 -0.456 0.000 2.494 125 N HA 0.022 4.762 4.740 0.000 0.000 0.182 125 N C 0.044 175.435 175.510 -0.198 0.000 1.076 125 N CA 0.737 53.618 53.050 -0.282 0.000 0.908 125 N CB 0.316 38.655 38.487 -0.246 0.000 0.967 125 N HN 0.331 nan 8.380 nan 0.000 0.449 126 A N 0.673 123.379 122.820 -0.190 0.000 2.440 126 A HA 0.481 4.801 4.320 0.000 0.000 0.251 126 A C 1.440 178.987 177.584 -0.062 0.000 1.089 126 A CA 0.036 52.007 52.037 -0.111 0.000 0.779 126 A CB 0.480 19.446 19.000 -0.056 0.000 1.022 126 A HN 0.233 nan 8.150 nan 0.000 0.492 127 A N 2.448 125.229 122.820 -0.065 0.000 1.986 127 A HA 0.021 4.341 4.320 0.000 0.000 0.220 127 A C 2.290 179.828 177.584 -0.077 0.000 1.171 127 A CA 2.562 54.569 52.037 -0.049 0.000 0.640 127 A CB -0.798 18.174 19.000 -0.046 0.000 0.811 127 A HN 1.633 nan 8.150 nan 0.000 0.451 128 A N -1.414 121.313 122.820 -0.154 0.000 1.872 128 A HA -0.127 4.193 4.320 0.000 0.000 0.214 128 A C 2.065 179.461 177.584 -0.314 0.000 1.187 128 A CA 1.442 53.319 52.037 -0.265 0.000 0.614 128 A CB -0.757 18.000 19.000 -0.404 0.000 0.826 128 A HN 0.658 nan 8.150 nan 0.000 0.442 129 H N -0.617 118.360 119.070 -0.155 0.000 2.436 129 H HA 0.048 4.604 4.556 0.000 0.000 0.294 129 H C 2.288 177.631 175.328 0.024 0.000 1.048 129 H CA 1.350 57.300 56.048 -0.163 0.000 1.353 129 H CB -0.071 29.556 29.762 -0.226 0.000 1.414 129 H HN 0.439 nan 8.280 nan 0.000 0.536 130 R N 0.670 121.287 120.500 0.195 0.000 2.120 130 R HA -0.038 4.302 4.340 0.000 0.000 0.234 130 R C 2.474 178.783 176.300 0.016 0.000 1.123 130 R CA 1.095 57.298 56.100 0.171 0.000 0.975 130 R CB -0.104 30.292 30.300 0.160 0.000 0.866 130 R HN 0.207 nan 8.270 nan 0.000 0.446 131 A N 0.305 123.112 122.820 -0.022 0.000 1.968 131 A HA -0.089 4.231 4.320 0.000 0.000 0.217 131 A C 2.043 179.590 177.584 -0.062 0.000 1.169 131 A CA 1.084 53.092 52.037 -0.048 0.000 0.638 131 A CB -0.265 18.701 19.000 -0.056 0.000 0.812 131 A HN 0.181 nan 8.150 nan 0.000 0.446 132 M N -1.279 118.276 119.600 -0.075 0.000 2.236 132 M HA -0.052 4.428 4.480 0.000 0.000 0.266 132 M C 2.340 178.590 176.300 -0.085 0.000 1.070 132 M CA 1.547 56.806 55.300 -0.070 0.000 1.137 132 M CB -0.297 32.262 32.600 -0.068 0.000 1.378 132 M HN 0.552 nan 8.290 nan 0.000 0.426 133 R N 0.914 121.339 120.500 -0.125 0.000 2.096 133 R HA -0.209 4.131 4.340 0.000 0.000 0.240 133 R C 1.335 177.533 176.300 -0.170 0.000 1.139 133 R CA 2.362 58.325 56.100 -0.228 0.000 0.952 133 R CB -0.259 29.750 30.300 -0.484 0.000 0.854 133 R HN 0.226 nan 8.270 nan 0.000 0.436 134 D N 0.091 120.415 120.400 -0.126 0.000 2.149 134 D HA -0.041 4.599 4.640 0.000 0.000 0.201 134 D C 1.763 178.019 176.300 -0.073 0.000 0.972 134 D CA 1.509 55.452 54.000 -0.094 0.000 0.835 134 D CB -0.201 40.560 40.800 -0.065 0.000 0.966 134 D HN 0.448 nan 8.370 nan 0.000 0.476 135 A N 0.412 123.193 122.820 -0.065 0.000 1.930 135 A HA -0.096 4.224 4.320 0.000 0.000 0.217 135 A C 2.292 179.845 177.584 -0.052 0.000 1.175 135 A CA 0.729 52.736 52.037 -0.050 0.000 0.627 135 A CB -0.561 18.413 19.000 -0.044 0.000 0.815 135 A HN 0.181 nan 8.150 nan 0.000 0.443 136 I N -0.291 120.241 120.570 -0.064 0.000 2.163 136 I HA -0.262 3.908 4.170 0.000 0.000 0.240 136 I C 3.019 179.099 176.117 -0.063 0.000 1.081 136 I CA 1.069 62.331 61.300 -0.063 0.000 1.353 136 I CB -0.534 37.421 38.000 -0.074 0.000 1.054 136 I HN 0.345 nan 8.210 nan 0.000 0.407 137 A N 0.760 123.534 122.820 -0.077 0.000 1.958 137 A HA -0.252 4.068 4.320 0.000 0.000 0.221 137 A C 2.018 179.572 177.584 -0.050 0.000 1.178 137 A CA 1.941 53.937 52.037 -0.068 0.000 0.642 137 A CB -0.738 18.212 19.000 -0.082 0.000 0.816 137 A HN 0.566 nan 8.150 nan 0.000 0.453 138 E N -1.553 118.620 120.200 -0.046 0.000 2.502 138 E HA 0.277 4.627 4.350 0.000 0.000 0.194 138 E C 1.133 177.716 176.600 -0.029 0.000 1.062 138 E CA 0.253 56.633 56.400 -0.035 0.000 0.867 138 E CB -0.195 29.486 29.700 -0.033 0.000 0.888 138 E HN 0.798 nan 8.360 nan 0.000 0.510 139 G N 2.050 110.831 108.800 -0.032 0.000 2.176 139 G HA2 -0.324 3.636 3.960 0.000 0.000 0.253 139 G HA3 -0.324 3.636 3.960 0.000 0.000 0.253 139 G C 1.020 175.907 174.900 -0.022 0.000 0.979 139 G CA 0.253 45.338 45.100 -0.026 0.000 0.641 139 G HN 0.171 nan 8.290 nan 0.000 0.530 140 R N 0.316 120.801 120.500 -0.025 0.000 2.193 140 R HA -0.023 4.317 4.340 0.000 0.000 0.229 140 R C 2.356 178.647 176.300 -0.015 0.000 1.110 140 R CA 1.662 57.751 56.100 -0.020 0.000 0.988 140 R CB -0.466 29.821 30.300 -0.022 0.000 0.871 140 R HN 0.975 nan 8.270 nan 0.000 0.458 141 I N -3.783 116.776 120.570 -0.018 0.000 3.936 141 I HA 0.372 4.542 4.170 0.000 0.000 0.330 141 I C 0.777 176.888 176.117 -0.010 0.000 1.509 141 I CA 0.034 61.327 61.300 -0.012 0.000 1.126 141 I CB 0.616 38.605 38.000 -0.020 0.000 1.115 141 I HN 0.105 nan 8.210 nan 0.000 0.424 142 G N 2.790 111.583 108.800 -0.013 0.000 2.574 142 G HA2 -0.367 3.593 3.960 0.000 0.000 0.286 142 G HA3 -0.367 3.593 3.960 0.000 0.000 0.286 142 G C 0.081 174.971 174.900 -0.016 0.000 1.212 142 G CA 0.469 45.562 45.100 -0.011 0.000 0.979 142 G HN 0.794 nan 8.290 nan 0.000 0.557 143 R N 1.646 122.139 120.500 -0.012 0.000 2.265 143 R HA 0.505 4.845 4.340 0.000 0.000 0.314 143 R C -2.396 173.895 176.300 -0.016 0.000 1.053 143 R CA -1.265 54.827 56.100 -0.014 0.000 0.931 143 R CB 0.774 31.069 30.300 -0.009 0.000 1.024 143 R HN 0.298 nan 8.270 nan 0.000 0.457 144 P HA 0.001 nan 4.420 nan 0.000 0.266 144 P C -0.308 176.976 177.300 -0.026 0.000 1.195 144 P CA 0.287 63.364 63.100 -0.038 0.000 0.768 144 P CB 0.667 32.325 31.700 -0.070 0.000 0.838 145 I N 0.977 121.539 120.570 -0.014 0.000 4.197 145 I HA 0.325 4.495 4.170 0.000 0.000 0.307 145 I C 0.629 176.741 176.117 -0.008 0.000 1.236 145 I CA 0.366 61.665 61.300 -0.001 0.000 1.321 145 I CB 0.439 38.451 38.000 0.019 0.000 1.309 145 I HN 0.313 nan 8.210 nan 0.000 0.450 146 A N 0.756 123.573 122.820 -0.006 0.000 2.604 146 A HA 0.885 5.205 4.320 0.000 0.000 0.295 146 A C -1.605 175.946 177.584 -0.055 0.000 1.067 146 A CA -0.228 51.805 52.037 -0.007 0.000 0.683 146 A CB 1.279 20.311 19.000 0.053 0.000 1.281 146 A HN 0.082 nan 8.150 nan 0.000 0.407 147 A N 0.932 123.675 122.820 -0.128 0.000 2.475 147 A HA 0.885 5.205 4.320 0.000 0.000 0.301 147 A C -0.665 176.766 177.584 -0.254 0.000 1.059 147 A CA -0.658 51.217 52.037 -0.271 0.000 0.710 147 A CB 1.357 20.104 19.000 -0.423 0.000 1.288 147 A HN 0.818 nan 8.150 nan 0.000 0.408 148 R N 0.614 120.890 120.500 -0.372 0.000 2.513 148 R HA 0.618 4.958 4.340 0.000 0.000 0.301 148 R C -1.556 174.244 176.300 -0.833 0.000 0.968 148 R CA -0.616 55.203 56.100 -0.468 0.000 0.872 148 R CB 2.352 32.468 30.300 -0.307 0.000 1.177 148 R HN 0.400 nan 8.270 nan 0.000 0.444 149 V N 4.360 123.858 119.914 -0.693 0.000 2.409 149 V HA 0.459 4.579 4.120 0.000 0.000 0.291 149 V C -1.023 174.826 176.094 -0.408 0.000 1.020 149 V CA -0.771 61.188 62.300 -0.569 0.000 0.848 149 V CB 1.124 32.827 31.823 -0.199 0.000 0.990 149 V HN 0.523 nan 8.190 nan 0.000 0.430 150 F N 3.347 123.381 119.950 0.141 0.000 2.388 150 F HA 0.515 5.042 4.527 -0.000 0.000 0.358 150 F C 0.561 176.475 175.800 0.190 0.000 1.122 150 F CA -0.685 57.416 58.000 0.168 0.000 1.056 150 F CB 0.671 39.752 39.000 0.136 0.000 1.155 150 F HN 0.597 nan 8.300 nan 0.000 0.461 151 H N 1.384 120.578 119.070 0.207 0.000 2.924 151 H HA 0.579 5.135 4.556 0.000 0.000 0.229 151 H C -0.681 174.661 175.328 0.022 0.000 1.345 151 H CA -0.392 55.735 56.048 0.133 0.000 1.044 151 H CB 0.379 30.227 29.762 0.143 0.000 2.221 151 H HN 0.733 nan 8.280 nan 0.000 0.574 152 A N 1.965 124.805 122.820 0.034 0.000 2.279 152 A HA 0.514 4.834 4.320 0.000 0.000 0.306 152 A C 0.074 177.682 177.584 0.040 0.000 1.300 152 A CA -0.229 51.718 52.037 -0.151 0.000 0.925 152 A CB -0.151 18.578 19.000 -0.452 0.000 1.152 152 A HN 0.299 nan 8.150 nan 0.000 0.544 153 V N 0.334 120.304 119.914 0.093 0.000 3.156 153 V HA 0.739 4.859 4.120 0.000 0.000 0.311 153 V C -0.851 175.348 176.094 0.176 0.000 1.208 153 V CA -1.094 61.291 62.300 0.141 0.000 1.063 153 V CB 1.479 33.409 31.823 0.178 0.000 1.098 153 V HN 0.746 nan 8.190 nan 0.000 0.452 154 Y N 1.559 121.867 120.300 0.013 0.000 2.331 154 Y HA 0.720 5.270 4.550 0.000 0.000 0.338 154 Y C -0.515 175.368 175.900 -0.028 0.000 0.976 154 Y CA -1.285 56.807 58.100 -0.013 0.000 1.137 154 Y CB 1.601 40.006 38.460 -0.092 0.000 1.172 154 Y HN 0.827 nan 8.280 nan 0.000 0.478 155 L N 10.368 131.196 121.223 -0.658 0.000 2.385 155 L HA 0.432 4.772 4.340 0.000 0.000 0.281 155 L C -2.338 173.974 176.870 -0.929 0.000 1.106 155 L CA -2.082 52.338 54.840 -0.700 0.000 0.856 155 L CB -0.044 41.518 42.059 -0.828 0.000 1.186 155 L HN 0.485 nan 8.230 nan 0.000 0.453 156 P HA 0.116 nan 4.420 nan 0.000 0.268 156 P C -2.310 174.794 177.300 -0.326 0.000 1.208 156 P CA -1.273 61.629 63.100 -0.330 0.000 0.777 156 P CB 0.026 31.669 31.700 -0.095 0.000 0.875 157 P HA -0.196 nan 4.420 nan 0.000 0.217 157 P C 1.450 178.697 177.300 -0.088 0.000 1.148 157 P CA 1.569 64.616 63.100 -0.088 0.000 0.828 157 P CB -0.681 31.034 31.700 0.025 0.000 0.783 158 H N -0.841 118.171 119.070 -0.098 0.000 2.561 158 H HA 0.051 4.607 4.556 0.000 0.000 0.278 158 H C 1.032 176.286 175.328 -0.125 0.000 1.014 158 H CA 0.775 56.774 56.048 -0.082 0.000 1.211 158 H CB -0.662 29.073 29.762 -0.044 0.000 1.365 158 H HN 0.215 nan 8.280 nan 0.000 0.594 159 L N 0.504 121.421 121.223 -0.510 0.000 2.906 159 L HA 0.159 4.499 4.340 0.000 0.000 0.255 159 L C 0.932 177.472 176.870 -0.551 0.000 1.166 159 L CA -0.012 54.495 54.840 -0.554 0.000 0.977 159 L CB 0.454 42.113 42.059 -0.666 0.000 1.313 159 L HN 0.050 nan 8.230 nan 0.000 0.549 160 Q N 0.750 120.304 119.800 -0.411 0.000 2.292 160 Q HA 0.129 4.469 4.340 0.000 0.000 0.247 160 Q C 1.151 176.996 176.000 -0.258 0.000 0.911 160 Q CA 0.070 55.656 55.803 -0.361 0.000 0.948 160 Q CB 0.464 29.045 28.738 -0.262 0.000 1.093 160 Q HN 0.504 nan 8.270 nan 0.000 0.428 161 G N 0.598 109.226 108.800 -0.287 0.000 2.754 161 G HA2 -0.067 3.893 3.960 0.000 0.000 0.210 161 G HA3 -0.067 3.893 3.960 0.000 0.000 0.210 161 G C 0.847 175.673 174.900 -0.124 0.000 2.092 161 G CA 0.022 45.033 45.100 -0.149 0.000 0.766 161 G HN 0.594 nan 8.290 nan 0.000 0.745 162 W N 1.422 122.680 121.300 -0.070 0.000 2.342 162 W HA -0.068 4.592 4.660 -0.000 0.000 0.297 162 W C 2.019 178.511 176.519 -0.046 0.000 1.213 162 W CA 0.876 58.188 57.345 -0.054 0.000 1.251 162 W CB -0.663 28.765 29.460 -0.054 0.000 1.136 162 W HN 0.196 nan 8.180 nan 0.000 0.526 163 R N 0.930 121.067 120.500 -0.605 0.000 2.105 163 R HA -0.094 4.246 4.340 0.000 0.000 0.239 163 R C 2.360 178.601 176.300 -0.098 0.000 1.135 163 R CA 1.870 57.700 56.100 -0.451 0.000 0.967 163 R CB -0.539 29.247 30.300 -0.857 0.000 0.861 163 R HN 0.297 nan 8.270 nan 0.000 0.442 164 L N 0.548 121.686 121.223 -0.141 0.000 2.591 164 L HA 0.065 4.405 4.340 0.000 0.000 0.228 164 L C 0.818 177.701 176.870 0.021 0.000 1.133 164 L CA 0.133 54.953 54.840 -0.033 0.000 0.880 164 L CB -0.261 41.745 42.059 -0.089 0.000 1.033 164 L HN 0.310 nan 8.230 nan 0.000 0.450 165 E N -0.959 119.268 120.200 0.045 0.000 2.442 165 E HA 0.410 4.760 4.350 0.000 0.000 0.261 165 E C -0.568 176.083 176.600 0.086 0.000 0.935 165 E CA -1.146 55.289 56.400 0.059 0.000 0.856 165 E CB 0.871 30.598 29.700 0.045 0.000 1.571 165 E HN -0.142 nan 8.360 nan 0.000 0.431 166 R N 0.433 120.972 120.500 0.065 0.000 2.939 166 R HA -0.106 4.234 4.340 0.000 0.000 0.255 166 R C -1.862 174.480 176.300 0.070 0.000 0.882 166 R CA 0.322 56.458 56.100 0.059 0.000 0.658 166 R CB -1.065 29.273 30.300 0.065 0.000 1.447 166 R HN 0.499 nan 8.270 nan 0.000 0.506 167 P HA -0.175 nan 4.420 nan 0.000 0.220 167 P C 0.374 177.696 177.300 0.036 0.000 1.148 167 P CA 1.265 64.400 63.100 0.059 0.000 0.803 167 P CB 0.264 31.993 31.700 0.047 0.000 0.782 168 E N 1.123 121.337 120.200 0.023 0.000 2.160 168 E HA -0.091 4.259 4.350 0.000 0.000 0.195 168 E C 1.808 178.401 176.600 -0.013 0.000 0.991 168 E CA 1.533 57.935 56.400 0.004 0.000 0.810 168 E CB -0.915 28.785 29.700 0.001 0.000 0.742 168 E HN 0.248 nan 8.360 nan 0.000 0.466 169 A N -0.147 122.667 122.820 -0.010 0.000 2.577 169 A HA 0.587 4.907 4.320 0.000 0.000 0.280 169 A C 1.253 178.799 177.584 -0.064 0.000 1.331 169 A CA 0.230 52.236 52.037 -0.052 0.000 0.935 169 A CB -0.377 18.586 19.000 -0.060 0.000 1.082 169 A HN 0.288 nan 8.150 nan 0.000 0.525 170 G N -1.650 107.146 108.800 -0.007 0.000 2.163 170 G HA2 0.002 3.962 3.960 0.000 0.000 0.213 170 G HA3 0.002 3.962 3.960 0.000 0.000 0.213 170 G C 0.684 175.695 174.900 0.185 0.000 0.991 170 G CA 0.037 45.147 45.100 0.017 0.000 0.653 170 G HN 1.311 nan 8.290 nan 0.000 0.518 171 G N -0.616 108.312 108.800 0.213 0.000 2.616 171 G HA2 0.789 4.749 3.960 0.000 0.000 0.268 171 G HA3 0.789 4.749 3.960 0.000 0.000 0.268 171 G C 0.761 175.773 174.900 0.187 0.000 1.213 171 G CA 0.787 46.049 45.100 0.269 0.000 0.926 171 G HN 1.990 nan 8.290 nan 0.000 0.523 172 G N -2.397 106.523 108.800 0.200 0.000 2.697 172 G HA2 0.092 4.052 3.960 0.000 0.000 0.686 172 G HA3 0.092 4.052 3.960 0.000 0.000 0.686 172 G C 0.558 175.501 174.900 0.071 0.000 1.179 172 G CA 0.154 45.336 45.100 0.137 0.000 0.765 172 G HN 1.537 nan 8.290 nan 0.000 0.649 173 V N 2.121 121.908 119.914 -0.212 0.000 2.626 173 V HA -0.035 4.085 4.120 0.000 0.000 0.252 173 V C 2.624 178.587 176.094 -0.219 0.000 1.067 173 V CA 2.602 64.557 62.300 -0.575 0.000 1.081 173 V CB -0.723 30.522 31.823 -0.963 0.000 0.686 173 V HN 0.628 nan 8.190 nan 0.000 0.468 174 I N -0.766 119.749 120.570 -0.091 0.000 2.142 174 I HA -0.201 3.969 4.170 0.000 0.000 0.240 174 I C 2.196 178.297 176.117 -0.026 0.000 1.078 174 I CA 1.289 62.564 61.300 -0.042 0.000 1.343 174 I CB -0.322 37.678 38.000 0.001 0.000 1.046 174 I HN 0.276 nan 8.210 nan 0.000 0.405 175 L N 0.221 121.453 121.223 0.014 0.000 2.217 175 L HA -0.194 4.146 4.340 0.000 0.000 0.211 175 L C 1.989 178.894 176.870 0.058 0.000 1.107 175 L CA 1.738 56.601 54.840 0.037 0.000 0.783 175 L CB -1.021 41.074 42.059 0.060 0.000 0.919 175 L HN 0.230 nan 8.230 nan 0.000 0.442 176 D N -1.124 119.330 120.400 0.090 0.000 2.162 176 D HA -0.072 4.568 4.640 0.000 0.000 0.203 176 D C 2.143 178.495 176.300 0.086 0.000 0.967 176 D CA 1.256 55.346 54.000 0.151 0.000 0.840 176 D CB 0.380 41.357 40.800 0.295 0.000 0.972 176 D HN 0.313 nan 8.370 nan 0.000 0.482 177 I N -1.669 118.903 120.570 0.004 0.000 4.033 177 I HA -0.037 4.133 4.170 0.000 0.000 0.296 177 I C 1.845 177.963 176.117 0.002 0.000 1.210 177 I CA 0.186 61.478 61.300 -0.014 0.000 1.341 177 I CB 0.099 37.959 38.000 -0.234 0.000 1.369 177 I HN -0.167 nan 8.210 nan 0.000 0.453 178 T N 1.893 116.406 114.554 -0.068 0.000 2.803 178 T HA -0.163 4.187 4.350 0.000 0.000 0.269 178 T C 2.048 176.688 174.700 -0.099 0.000 1.052 178 T CA 1.874 63.889 62.100 -0.142 0.000 1.136 178 T CB -0.339 68.383 68.868 -0.243 0.000 0.864 178 T HN 0.335 nan 8.240 nan 0.000 0.467 179 V N -0.149 119.739 119.914 -0.043 0.000 2.469 179 V HA -0.237 3.883 4.120 0.000 0.000 0.251 179 V C 2.234 178.362 176.094 0.056 0.000 1.064 179 V CA 1.751 64.057 62.300 0.009 0.000 1.066 179 V CB -0.900 30.955 31.823 0.054 0.000 0.667 179 V HN 0.488 nan 8.190 nan 0.000 0.461 180 H N 0.721 119.893 119.070 0.169 0.000 2.363 180 H HA -0.017 4.539 4.556 0.000 0.000 0.301 180 H C 2.261 177.611 175.328 0.037 0.000 1.074 180 H CA 1.860 58.015 56.048 0.178 0.000 1.354 180 H CB -0.372 29.569 29.762 0.298 0.000 1.397 180 H HN 0.481 nan 8.280 nan 0.000 0.516 181 D N 0.726 121.260 120.400 0.222 0.000 2.103 181 D HA -0.162 4.479 4.640 0.000 0.000 0.190 181 D C 2.298 178.642 176.300 0.073 0.000 0.997 181 D CA 1.598 55.683 54.000 0.141 0.000 0.833 181 D CB -0.565 40.271 40.800 0.061 0.000 0.961 181 D HN 0.326 nan 8.370 nan 0.000 0.447 182 A N 0.624 123.436 122.820 -0.013 0.000 1.903 182 A HA -0.295 4.025 4.320 0.000 0.000 0.219 182 A C 2.011 179.598 177.584 0.005 0.000 1.191 182 A CA 2.542 54.583 52.037 0.007 0.000 0.638 182 A CB -0.961 18.019 19.000 -0.034 0.000 0.823 182 A HN 0.306 nan 8.150 nan 0.000 0.451 183 D N -1.846 118.474 120.400 -0.133 0.000 2.178 183 D HA -0.070 4.570 4.640 0.000 0.000 0.202 183 D C 1.849 178.103 176.300 -0.076 0.000 0.974 183 D CA 1.773 55.632 54.000 -0.236 0.000 0.841 183 D CB -0.027 40.324 40.800 -0.748 0.000 0.953 183 D HN 0.387 nan 8.370 nan 0.000 0.478 184 T N -0.315 114.216 114.554 -0.038 0.000 2.937 184 T HA 0.060 4.410 4.350 0.000 0.000 0.260 184 T C 2.010 176.811 174.700 0.167 0.000 1.051 184 T CA 0.238 62.305 62.100 -0.054 0.000 1.141 184 T CB -0.101 68.639 68.868 -0.213 0.000 0.879 184 T HN 0.104 nan 8.240 nan 0.000 0.459 185 L N 0.732 122.121 121.223 0.276 0.000 1.989 185 L HA -0.136 4.204 4.340 0.000 0.000 0.211 185 L C 2.925 179.911 176.870 0.193 0.000 1.071 185 L CA 1.552 56.544 54.840 0.253 0.000 0.749 185 L CB -0.453 41.749 42.059 0.239 0.000 0.890 185 L HN 0.154 nan 8.230 nan 0.000 0.431 186 R N -1.021 119.617 120.500 0.229 0.000 2.091 186 R HA -0.219 4.121 4.340 0.000 0.000 0.238 186 R C 2.278 178.630 176.300 0.086 0.000 1.136 186 R CA 1.891 58.079 56.100 0.147 0.000 0.959 186 R CB -0.594 29.693 30.300 -0.022 0.000 0.856 186 R HN 0.215 nan 8.270 nan 0.000 0.437 187 F N 1.113 121.031 119.950 -0.052 0.000 2.051 187 F HA -0.210 4.318 4.527 0.000 0.000 0.296 187 F C 2.085 177.847 175.800 -0.064 0.000 1.122 187 F CA 1.442 59.397 58.000 -0.076 0.000 1.201 187 F CB -0.393 38.536 39.000 -0.118 0.000 0.978 187 F HN -0.284 nan 8.300 nan 0.000 0.472 188 V N 0.712 120.595 119.914 -0.053 0.000 2.358 188 V HA -0.263 3.857 4.120 0.000 0.000 0.246 188 V C 2.390 178.410 176.094 -0.123 0.000 1.047 188 V CA 1.812 64.031 62.300 -0.135 0.000 1.035 188 V CB -0.704 31.145 31.823 0.043 0.000 0.658 188 V HN 0.372 nan 8.190 nan 0.000 0.452 189 L N -0.477 120.697 121.223 -0.082 0.000 2.395 189 L HA 0.075 4.415 4.340 0.000 0.000 0.218 189 L C 1.100 177.907 176.870 -0.104 0.000 1.130 189 L CA 0.597 55.359 54.840 -0.130 0.000 0.826 189 L CB -0.750 41.146 42.059 -0.271 0.000 0.941 189 L HN 0.529 nan 8.230 nan 0.000 0.451 190 N N 1.142 119.776 118.700 -0.109 0.000 2.667 190 N HA -0.219 4.521 4.740 0.000 0.000 0.263 190 N C -0.704 174.776 175.510 -0.050 0.000 1.038 190 N CA 0.399 53.388 53.050 -0.101 0.000 0.749 190 N CB -0.419 37.993 38.487 -0.126 0.000 0.892 190 N HN 0.396 nan 8.380 nan 0.000 0.546 191 D N -0.489 119.912 120.400 0.003 0.000 2.683 191 D HA 0.289 4.929 4.640 0.000 0.000 0.246 191 D C -1.781 174.540 176.300 0.035 0.000 1.238 191 D CA -0.502 53.527 54.000 0.048 0.000 0.759 191 D CB 1.171 42.061 40.800 0.150 0.000 1.349 191 D HN 0.041 nan 8.370 nan 0.000 0.426 192 D N 1.116 121.407 120.400 -0.180 0.000 2.229 192 D HA 0.439 5.079 4.640 0.000 0.000 0.249 192 D C -2.209 173.717 176.300 -0.623 0.000 1.027 192 D CA -1.337 52.321 54.000 -0.569 0.000 0.923 192 D CB 1.544 41.905 40.800 -0.732 0.000 1.174 192 D HN 0.113 nan 8.370 nan 0.000 0.443 193 P HA 0.256 nan 4.420 nan 0.000 0.281 193 P C -0.511 176.629 177.300 -0.267 0.000 1.249 193 P CA -0.285 62.277 63.100 -0.897 0.000 0.810 193 P CB 1.214 32.518 31.700 -0.660 0.000 1.008 194 A N 2.148 124.860 122.820 -0.181 0.000 2.013 194 A HA 0.208 4.528 4.320 0.000 0.000 0.204 194 A C 0.481 178.063 177.584 -0.003 0.000 1.262 194 A CA 0.810 52.830 52.037 -0.028 0.000 0.800 194 A CB -0.247 18.750 19.000 -0.006 0.000 0.909 194 A HN 0.683 nan 8.150 nan 0.000 0.472 195 E N -2.543 117.649 120.200 -0.014 0.000 2.439 195 E HA 0.689 5.039 4.350 0.000 0.000 0.279 195 E C -0.988 175.636 176.600 0.041 0.000 1.077 195 E CA -0.714 55.696 56.400 0.017 0.000 0.849 195 E CB 1.077 30.792 29.700 0.025 0.000 1.408 195 E HN 0.552 nan 8.360 nan 0.000 0.457 196 A N 0.483 123.340 122.820 0.061 0.000 2.475 196 A HA 0.759 5.079 4.320 0.000 0.000 0.301 196 A C -0.647 176.989 177.584 0.086 0.000 1.059 196 A CA -0.388 51.713 52.037 0.108 0.000 0.710 196 A CB 1.684 20.770 19.000 0.143 0.000 1.288 196 A HN 0.977 nan 8.150 nan 0.000 0.408 197 V N -2.015 117.949 119.914 0.084 0.000 3.046 197 V HA 1.055 5.175 4.120 0.000 0.000 0.316 197 V C -0.014 176.110 176.094 0.050 0.000 1.104 197 V CA -0.371 61.959 62.300 0.050 0.000 1.006 197 V CB 1.143 32.976 31.823 0.016 0.000 1.058 197 V HN 2.468 nan 8.190 nan 0.000 0.440 198 A N 2.016 124.853 122.820 0.029 0.000 2.597 198 A HA 0.866 5.186 4.320 0.000 0.000 0.292 198 A C -1.531 176.053 177.584 -0.001 0.000 1.057 198 A CA -0.516 51.534 52.037 0.022 0.000 0.674 198 A CB 1.352 20.434 19.000 0.137 0.000 1.278 198 A HN 1.009 nan 8.150 nan 0.000 0.416 199 I N 1.391 121.944 120.570 -0.029 0.000 2.619 199 I HA 0.537 4.707 4.170 0.000 0.000 0.292 199 I C 0.108 176.208 176.117 -0.028 0.000 1.100 199 I CA -0.455 60.827 61.300 -0.030 0.000 1.043 199 I CB 2.579 40.541 38.000 -0.065 0.000 1.239 199 I HN 0.852 nan 8.210 nan 0.000 0.420 200 S N 4.256 119.962 115.700 0.010 0.000 2.600 200 S HA 0.756 5.226 4.470 0.000 0.000 0.300 200 S C -0.881 173.787 174.600 0.114 0.000 1.087 200 S CA -0.637 57.592 58.200 0.047 0.000 0.965 200 S CB 1.978 65.224 63.200 0.077 0.000 1.089 200 S HN 0.852 nan 8.310 nan 0.000 0.496 201 H N -1.464 117.626 119.070 0.033 0.000 2.960 201 H HA 0.769 5.325 4.556 0.000 0.000 0.338 201 H C -1.352 173.997 175.328 0.036 0.000 1.261 201 H CA -1.146 54.922 56.048 0.033 0.000 1.136 201 H CB 1.549 31.331 29.762 0.033 0.000 1.875 201 H HN 0.562 nan 8.280 nan 0.000 0.550 202 S N 0.118 115.835 115.700 0.029 0.000 2.622 202 S HA 0.502 4.972 4.470 0.000 0.000 0.283 202 S C -0.179 174.309 174.600 -0.186 0.000 1.197 202 S CA -0.217 57.949 58.200 -0.056 0.000 1.146 202 S CB 0.215 63.419 63.200 0.007 0.000 1.007 202 S HN 0.763 nan 8.310 nan 0.000 0.478 203 A N 2.587 125.217 122.820 -0.316 0.000 2.833 203 A HA 0.612 4.932 4.320 0.000 0.000 0.293 203 A C 1.298 178.821 177.584 -0.101 0.000 1.338 203 A CA 0.052 51.912 52.037 -0.295 0.000 0.959 203 A CB -0.917 17.803 19.000 -0.466 0.000 1.094 203 A HN 1.555 nan 8.150 nan 0.000 0.569 204 G N -1.335 107.434 108.800 -0.053 0.000 2.168 204 G HA2 -0.218 3.742 3.960 0.000 0.000 0.197 204 G HA3 -0.218 3.742 3.960 0.000 0.000 0.197 204 G C 0.685 175.592 174.900 0.012 0.000 0.997 204 G CA 0.394 45.489 45.100 -0.009 0.000 0.658 204 G HN 0.323 nan 8.290 nan 0.000 0.513 205 M N -0.099 119.513 119.600 0.019 0.000 3.049 205 M HA 0.268 4.748 4.480 0.000 0.000 0.234 205 M C 1.716 178.029 176.300 0.023 0.000 1.632 205 M CA 0.945 56.261 55.300 0.027 0.000 1.259 205 M CB 0.151 32.783 32.600 0.053 0.000 1.199 205 M HN 0.301 nan 8.290 nan 0.000 0.580 206 G N 3.010 111.840 108.800 0.049 0.000 2.353 206 G HA2 0.107 4.067 3.960 0.000 0.000 0.239 206 G HA3 0.107 4.067 3.960 0.000 0.000 0.239 206 G C -0.172 174.745 174.900 0.028 0.000 1.295 206 G CA -0.182 44.948 45.100 0.051 0.000 0.884 206 G HN 0.209 nan 8.290 nan 0.000 0.537 207 K N 1.694 122.109 120.400 0.025 0.000 2.148 207 K HA 0.214 4.534 4.320 0.000 0.000 0.239 207 K C 1.179 177.794 176.600 0.025 0.000 1.018 207 K CA -0.139 56.160 56.287 0.020 0.000 0.923 207 K CB 0.986 33.496 32.500 0.016 0.000 1.117 207 K HN 0.922 nan 8.250 nan 0.000 0.477 208 E N 0.014 120.226 120.200 0.021 0.000 3.551 208 E HA -0.307 4.043 4.350 0.000 0.000 0.403 208 E C 0.605 177.221 176.600 0.026 0.000 1.596 208 E CA 1.860 58.273 56.400 0.022 0.000 1.713 208 E CB -1.457 28.256 29.700 0.022 0.000 1.618 208 E HN 0.772 nan 8.360 nan 0.000 0.429 209 G N 0.903 109.720 108.800 0.029 0.000 3.639 209 G HA2 0.447 4.407 3.960 0.000 0.000 0.279 209 G HA3 0.447 4.407 3.960 0.000 0.000 0.279 209 G C -0.370 174.555 174.900 0.041 0.000 1.312 209 G CA 0.080 45.200 45.100 0.033 0.000 1.355 209 G HN 0.259 nan 8.290 nan 0.000 0.595 210 V N 1.870 121.811 119.914 0.045 0.000 2.384 210 V HA 0.255 4.375 4.120 0.000 0.000 0.287 210 V C 0.152 176.283 176.094 0.061 0.000 1.020 210 V CA -1.208 61.126 62.300 0.058 0.000 0.850 210 V CB 1.617 33.481 31.823 0.069 0.000 0.987 210 V HN 0.608 nan 8.190 nan 0.000 0.436 211 E N 4.082 124.318 120.200 0.060 0.000 2.338 211 E HA 0.098 4.448 4.350 0.000 0.000 0.272 211 E C -0.481 176.140 176.600 0.036 0.000 1.029 211 E CA -0.236 56.200 56.400 0.059 0.000 0.872 211 E CB 1.579 31.315 29.700 0.060 0.000 1.015 211 E HN 0.806 nan 8.360 nan 0.000 0.417 212 D N 1.901 122.328 120.400 0.046 0.000 2.433 212 D HA 0.239 4.879 4.640 0.000 0.000 0.211 212 D C 0.339 176.610 176.300 -0.048 0.000 1.114 212 D CA -0.132 53.869 54.000 0.002 0.000 0.837 212 D CB 0.623 41.500 40.800 0.127 0.000 0.984 212 D HN 0.471 nan 8.370 nan 0.000 0.505 213 G N -0.277 108.600 108.800 0.129 0.000 2.731 213 G HA2 0.529 4.489 3.960 0.000 0.000 0.298 213 G HA3 0.529 4.489 3.960 0.000 0.000 0.298 213 G C -1.851 173.162 174.900 0.189 0.000 1.424 213 G CA -0.796 44.436 45.100 0.220 0.000 1.029 213 G HN 0.166 nan 8.290 nan 0.000 0.518 214 V N 3.015 123.019 119.914 0.150 0.000 2.876 214 V HA 0.880 5.000 4.120 0.000 0.000 0.312 214 V C -0.738 175.446 176.094 0.150 0.000 1.085 214 V CA -0.986 61.394 62.300 0.133 0.000 0.945 214 V CB 2.105 34.040 31.823 0.186 0.000 1.017 214 V HN 0.797 nan 8.190 nan 0.000 0.428 215 M N 4.629 124.215 119.600 -0.023 0.000 2.457 215 M HA 0.853 5.333 4.480 0.000 0.000 0.300 215 M C -0.057 176.011 176.300 -0.386 0.000 1.141 215 M CA -0.220 54.952 55.300 -0.215 0.000 0.901 215 M CB 2.370 34.812 32.600 -0.263 0.000 1.687 215 M HN 0.909 nan 8.290 nan 0.000 0.449 216 G N 0.810 109.050 108.800 -0.933 0.000 2.561 216 G HA2 0.727 4.687 3.960 0.000 0.000 0.310 216 G HA3 0.727 4.687 3.960 0.000 0.000 0.310 216 G C -2.138 172.274 174.900 -0.814 0.000 1.292 216 G CA -0.571 44.101 45.100 -0.714 0.000 0.811 216 G HN 0.569 nan 8.290 nan 0.000 0.482 217 V N 0.175 119.932 119.914 -0.262 0.000 2.808 217 V HA 0.608 4.728 4.120 0.000 0.000 0.308 217 V C -0.568 175.636 176.094 0.184 0.000 1.099 217 V CA -0.589 61.685 62.300 -0.044 0.000 0.920 217 V CB 1.688 33.490 31.823 -0.035 0.000 1.014 217 V HN 0.669 nan 8.190 nan 0.000 0.425 218 L N 3.739 125.132 121.223 0.283 0.000 2.322 218 L HA 0.642 4.982 4.340 0.000 0.000 0.281 218 L C 0.124 177.155 176.870 0.269 0.000 1.014 218 L CA -0.561 54.447 54.840 0.281 0.000 0.815 218 L CB 1.870 44.150 42.059 0.368 0.000 1.247 218 L HN 0.587 nan 8.230 nan 0.000 0.421 219 R N 2.290 122.884 120.500 0.156 0.000 2.202 219 R HA 0.411 4.751 4.340 0.000 0.000 0.334 219 R C -1.020 175.358 176.300 0.129 0.000 1.036 219 R CA -0.497 55.702 56.100 0.165 0.000 0.878 219 R CB 0.602 30.957 30.300 0.091 0.000 1.067 219 R HN 0.301 nan 8.270 nan 0.000 0.457 220 F N 1.836 121.795 119.950 0.016 0.000 2.370 220 F HA 0.131 4.658 4.527 0.000 0.000 0.319 220 F C 1.862 177.662 175.800 0.001 0.000 1.129 220 F CA -0.177 57.823 58.000 0.000 0.000 1.109 220 F CB 1.085 40.073 39.000 -0.021 0.000 1.262 220 F HN 0.549 nan 8.300 nan 0.000 0.534 221 Q N 0.278 120.136 119.800 0.097 0.000 2.170 221 Q HA -0.159 4.181 4.340 0.000 0.000 0.203 221 Q C 2.034 178.078 176.000 0.074 0.000 0.976 221 Q CA 1.781 57.619 55.803 0.057 0.000 0.858 221 Q CB -0.151 28.601 28.738 0.023 0.000 0.907 221 Q HN 0.747 nan 8.270 nan 0.000 0.433 222 S N -1.455 114.305 115.700 0.102 0.000 2.561 222 S HA 0.086 4.556 4.470 0.000 0.000 0.225 222 S C 1.418 176.056 174.600 0.064 0.000 0.977 222 S CA 0.576 58.816 58.200 0.067 0.000 0.926 222 S CB 0.346 63.578 63.200 0.053 0.000 0.769 222 S HN 0.533 nan 8.310 nan 0.000 0.533 223 G N 0.481 109.337 108.800 0.093 0.000 2.175 223 G HA2 -0.252 3.708 3.960 0.000 0.000 0.244 223 G HA3 -0.252 3.708 3.960 0.000 0.000 0.244 223 G C 0.210 175.154 174.900 0.073 0.000 0.982 223 G CA 0.069 45.215 45.100 0.077 0.000 0.641 223 G HN 1.578 nan 8.290 nan 0.000 0.527 224 V N 1.652 121.611 119.914 0.074 0.000 2.740 224 V HA 0.627 4.747 4.120 0.000 0.000 0.303 224 V C 0.832 176.978 176.094 0.087 0.000 1.054 224 V CA -0.195 62.123 62.300 0.030 0.000 1.106 224 V CB 0.876 32.655 31.823 -0.073 0.000 0.957 224 V HN 0.968 nan 8.190 nan 0.000 0.486 225 I N 4.157 124.757 120.570 0.050 0.000 2.336 225 I HA 0.869 5.039 4.170 0.000 0.000 0.292 225 I C 0.001 176.134 176.117 0.026 0.000 0.991 225 I CA -0.651 60.697 61.300 0.080 0.000 1.227 225 I CB 1.367 39.398 38.000 0.053 0.000 1.366 225 I HN 0.845 nan 8.210 nan 0.000 0.466 226 A N 6.561 129.428 122.820 0.078 0.000 2.304 226 A HA 0.567 4.887 4.320 0.000 0.000 0.314 226 A C -0.386 177.236 177.584 0.062 0.000 1.187 226 A CA -0.682 51.356 52.037 0.002 0.000 0.810 226 A CB 1.096 20.075 19.000 -0.034 0.000 1.183 226 A HN 0.849 nan 8.150 nan 0.000 0.487 227 Q N 1.155 120.934 119.800 -0.034 0.000 2.222 227 Q HA 0.780 5.120 4.340 0.000 0.000 0.252 227 Q C -1.027 174.934 176.000 -0.065 0.000 0.926 227 Q CA -0.567 55.174 55.803 -0.103 0.000 0.899 227 Q CB 1.460 30.127 28.738 -0.117 0.000 1.250 227 Q HN 0.780 nan 8.270 nan 0.000 0.441 228 F N -1.813 118.142 119.950 0.007 0.000 2.565 228 F HA 0.499 5.026 4.527 0.000 0.000 0.313 228 F C -1.318 174.576 175.800 0.156 0.000 1.091 228 F CA -1.123 56.900 58.000 0.038 0.000 0.915 228 F CB 1.702 40.732 39.000 0.050 0.000 1.208 228 F HN 0.758 nan 8.300 nan 0.000 0.453 229 H N 2.733 121.938 119.070 0.226 0.000 2.860 229 H HA 0.392 4.948 4.556 0.000 0.000 0.312 229 H C -1.747 173.746 175.328 0.274 0.000 0.995 229 H CA -0.836 55.338 56.048 0.209 0.000 1.311 229 H CB 0.883 30.777 29.762 0.221 0.000 1.478 229 H HN 0.747 nan 8.280 nan 0.000 0.508 230 D N 3.783 124.364 120.400 0.303 0.000 2.375 230 D HA 0.572 5.212 4.640 0.000 0.000 0.247 230 D C -0.839 175.428 176.300 -0.054 0.000 1.061 230 D CA -0.255 53.784 54.000 0.066 0.000 0.834 230 D CB 2.073 42.915 40.800 0.070 0.000 1.247 230 D HN 0.706 nan 8.370 nan 0.000 0.489 231 A N 0.988 123.706 122.820 -0.170 0.000 2.610 231 A HA 0.562 4.882 4.320 0.000 0.000 0.291 231 A C -1.120 176.432 177.584 -0.054 0.000 1.086 231 A CA -0.550 51.407 52.037 -0.132 0.000 0.677 231 A CB 0.835 19.826 19.000 -0.015 0.000 1.278 231 A HN 0.326 nan 8.150 nan 0.000 0.414 232 F N 0.171 120.117 119.950 -0.007 0.000 2.706 232 F HA 0.148 4.675 4.527 0.000 0.000 0.308 232 F C 2.119 177.910 175.800 -0.014 0.000 1.095 232 F CA 1.184 59.144 58.000 -0.066 0.000 1.244 232 F CB 0.574 39.507 39.000 -0.111 0.000 1.063 232 F HN 0.612 nan 8.300 nan 0.000 0.582 233 T N -3.572 111.127 114.554 0.243 0.000 3.044 233 T HA 0.155 4.505 4.350 0.000 0.000 0.260 233 T C 0.593 175.435 174.700 0.236 0.000 1.019 233 T CA 0.122 62.371 62.100 0.248 0.000 0.921 233 T CB -0.519 68.449 68.868 0.166 0.000 1.053 233 T HN 0.059 nan 8.240 nan 0.000 0.533 234 T N -0.530 114.142 114.554 0.197 0.000 2.809 234 T HA 0.546 4.896 4.350 0.000 0.000 0.296 234 T C 0.442 175.146 174.700 0.008 0.000 1.015 234 T CA -0.894 61.275 62.100 0.115 0.000 0.954 234 T CB 2.199 71.140 68.868 0.122 0.000 0.950 234 T HN -0.035 nan 8.240 nan 0.000 0.450 235 K N 1.403 121.648 120.400 -0.258 0.000 2.243 235 K HA 0.227 4.547 4.320 0.000 0.000 0.201 235 K C 0.025 176.179 176.600 -0.743 0.000 1.051 235 K CA 0.819 56.694 56.287 -0.687 0.000 0.970 235 K CB 0.059 31.677 32.500 -1.470 0.000 0.755 235 K HN 0.618 nan 8.250 nan 0.000 0.465 236 F N -0.016 119.957 119.950 0.038 0.000 2.772 236 F HA 0.360 4.887 4.527 0.000 0.000 0.302 236 F C -0.106 175.715 175.800 0.036 0.000 1.136 236 F CA -0.822 57.196 58.000 0.029 0.000 1.322 236 F CB 0.776 39.783 39.000 0.011 0.000 0.967 236 F HN -0.222 nan 8.300 nan 0.000 0.513 237 A N 0.555 123.448 122.820 0.122 0.000 2.293 237 A HA 0.389 4.709 4.320 0.000 0.000 0.312 237 A C -0.016 177.622 177.584 0.090 0.000 1.309 237 A CA -0.540 51.557 52.037 0.099 0.000 0.839 237 A CB 0.335 19.389 19.000 0.090 0.000 1.155 237 A HN 0.270 nan 8.150 nan 0.000 0.501 238 E N 1.942 122.192 120.200 0.084 0.000 2.413 238 E HA 0.200 4.550 4.350 0.000 0.000 0.263 238 E C 0.741 177.422 176.600 0.135 0.000 1.015 238 E CA 0.297 56.755 56.400 0.096 0.000 0.916 238 E CB 0.613 30.361 29.700 0.081 0.000 0.947 238 E HN 0.752 nan 8.360 nan 0.000 0.440 239 T N 0.800 115.445 114.554 0.152 0.000 2.828 239 T HA 0.620 4.970 4.350 0.000 0.000 0.290 239 T C 0.374 175.216 174.700 0.236 0.000 1.019 239 T CA -0.152 62.067 62.100 0.198 0.000 1.031 239 T CB 1.513 70.445 68.868 0.106 0.000 1.001 239 T HN 0.530 nan 8.240 nan 0.000 0.531 240 G N -0.127 108.862 108.800 0.315 0.000 2.523 240 G HA2 0.526 4.486 3.960 0.000 0.000 0.291 240 G HA3 0.526 4.486 3.960 0.000 0.000 0.291 240 G C -2.186 172.846 174.900 0.219 0.000 1.450 240 G CA -0.920 44.385 45.100 0.342 0.000 0.790 240 G HN 0.860 nan 8.290 nan 0.000 0.496 241 F N 0.420 120.354 119.950 -0.027 0.000 2.651 241 F HA 0.594 5.121 4.527 0.000 0.000 0.329 241 F C -1.088 174.641 175.800 -0.119 0.000 1.186 241 F CA -0.561 57.373 58.000 -0.111 0.000 1.046 241 F CB 1.863 40.879 39.000 0.026 0.000 1.296 241 F HN 0.494 nan 8.300 nan 0.000 0.497 242 E N 4.974 125.020 120.200 -0.258 0.000 2.292 242 E HA 0.667 5.017 4.350 0.000 0.000 0.272 242 E C -1.618 174.739 176.600 -0.405 0.000 0.881 242 E CA -1.175 55.086 56.400 -0.232 0.000 0.754 242 E CB 3.195 32.765 29.700 -0.217 0.000 1.201 242 E HN 0.308 nan 8.360 nan 0.000 0.425 243 V N 3.032 122.724 119.914 -0.369 0.000 2.444 243 V HA 0.261 4.381 4.120 0.000 0.000 0.294 243 V C -0.612 175.215 176.094 -0.444 0.000 1.022 243 V CA -0.907 61.178 62.300 -0.360 0.000 0.850 243 V CB 1.244 32.980 31.823 -0.144 0.000 0.992 243 V HN 0.645 nan 8.190 nan 0.000 0.426 244 H N 3.257 122.294 119.070 -0.054 0.000 2.488 244 H HA 0.740 5.296 4.556 0.000 0.000 0.322 244 H C 0.322 175.628 175.328 -0.037 0.000 1.078 244 H CA -0.045 55.982 56.048 -0.035 0.000 1.260 244 H CB 2.337 32.082 29.762 -0.029 0.000 1.425 244 H HN 0.837 nan 8.280 nan 0.000 0.471 245 G N 0.391 109.236 108.800 0.075 0.000 3.105 245 G HA2 0.210 4.170 3.960 0.000 0.000 0.277 245 G HA3 0.210 4.170 3.960 0.000 0.000 0.277 245 G C 0.863 175.781 174.900 0.031 0.000 1.375 245 G CA -0.184 44.934 45.100 0.031 0.000 0.962 245 G HN 0.487 nan 8.290 nan 0.000 0.541 246 T N -2.222 112.340 114.554 0.013 0.000 3.023 246 T HA 0.073 4.423 4.350 0.000 0.000 0.266 246 T C 0.992 175.698 174.700 0.010 0.000 1.093 246 T CA 1.669 63.775 62.100 0.010 0.000 1.129 246 T CB 0.092 68.962 68.868 0.003 0.000 0.899 246 T HN 0.446 nan 8.240 nan 0.000 0.491 247 E N 0.426 120.632 120.200 0.009 0.000 2.601 247 E HA 0.405 4.755 4.350 0.000 0.000 0.219 247 E C 0.827 177.434 176.600 0.012 0.000 0.964 247 E CA -0.018 56.386 56.400 0.007 0.000 1.050 247 E CB 1.511 31.212 29.700 0.001 0.000 1.068 247 E HN 0.600 nan 8.360 nan 0.000 0.496 248 G N 0.327 109.139 108.800 0.020 0.000 2.466 248 G HA2 0.384 4.344 3.960 0.000 0.000 0.291 248 G HA3 0.384 4.344 3.960 0.000 0.000 0.291 248 G C -1.302 173.621 174.900 0.039 0.000 1.460 248 G CA -0.450 44.664 45.100 0.023 0.000 0.791 248 G HN -0.058 nan 8.290 nan 0.000 0.505 249 S N -0.730 114.998 115.700 0.046 0.000 2.538 249 S HA 0.686 5.156 4.470 0.000 0.000 0.288 249 S C -0.611 173.977 174.600 -0.019 0.000 1.108 249 S CA -0.510 57.710 58.200 0.033 0.000 0.971 249 S CB 1.478 64.796 63.200 0.196 0.000 1.041 249 S HN 0.544 nan 8.310 nan 0.000 0.483 250 L N 3.289 124.463 121.223 -0.082 0.000 2.287 250 L HA 0.594 4.934 4.340 0.000 0.000 0.287 250 L C -1.076 175.762 176.870 -0.053 0.000 1.022 250 L CA -0.408 54.401 54.840 -0.050 0.000 0.814 250 L CB 0.978 43.014 42.059 -0.038 0.000 1.217 250 L HN 0.540 nan 8.230 nan 0.000 0.420 251 I N 2.926 123.492 120.570 -0.006 0.000 2.390 251 I HA 0.407 4.577 4.170 0.000 0.000 0.283 251 I C 0.525 176.662 176.117 0.035 0.000 1.016 251 I CA -0.107 61.212 61.300 0.031 0.000 1.151 251 I CB 1.671 39.708 38.000 0.063 0.000 1.293 251 I HN 0.580 nan 8.210 nan 0.000 0.458 252 G N 5.845 114.679 108.800 0.057 0.000 2.343 252 G HA2 0.665 4.625 3.960 0.000 0.000 0.319 252 G HA3 0.665 4.625 3.960 0.000 0.000 0.319 252 G C -0.473 174.468 174.900 0.068 0.000 1.126 252 G CA -0.613 44.496 45.100 0.015 0.000 0.889 252 G HN 0.504 nan 8.290 nan 0.000 0.457 253 R N 1.792 122.314 120.500 0.037 0.000 2.439 253 R HA 0.325 4.665 4.340 0.000 0.000 0.310 253 R C 0.309 176.632 176.300 0.039 0.000 0.955 253 R CA -0.668 55.472 56.100 0.067 0.000 0.853 253 R CB 1.121 31.454 30.300 0.056 0.000 1.171 253 R HN 0.902 nan 8.270 nan 0.000 0.449 254 N N 1.792 120.530 118.700 0.063 0.000 2.815 254 N HA -0.159 4.582 4.740 0.000 0.000 0.248 254 N C 0.085 175.598 175.510 0.005 0.000 1.110 254 N CA 0.438 53.515 53.050 0.044 0.000 0.699 254 N CB -0.201 38.310 38.487 0.039 0.000 1.040 254 N HN 0.400 nan 8.380 nan 0.000 0.555 255 V N -2.687 117.221 119.914 -0.011 0.000 3.528 255 V HA 0.289 4.409 4.120 0.000 0.000 0.294 255 V C 1.648 177.731 176.094 -0.019 0.000 1.404 255 V CA -0.038 62.213 62.300 -0.081 0.000 1.065 255 V CB 0.616 32.288 31.823 -0.252 0.000 0.904 255 V HN 0.215 nan 8.190 nan 0.000 0.435 256 M N 2.052 121.622 119.600 -0.051 0.000 2.419 256 M HA 0.276 4.756 4.480 0.000 0.000 0.252 256 M C 0.903 177.109 176.300 -0.156 0.000 1.143 256 M CA 0.478 55.651 55.300 -0.211 0.000 0.985 256 M CB -0.098 32.192 32.600 -0.516 0.000 1.489 256 M HN 0.634 nan 8.290 nan 0.000 0.484 257 T N -2.078 112.458 114.554 -0.031 0.000 2.881 257 T HA 0.273 4.623 4.350 0.000 0.000 0.278 257 T C 0.935 175.660 174.700 0.042 0.000 0.982 257 T CA -0.442 61.694 62.100 0.060 0.000 0.989 257 T CB 1.565 70.486 68.868 0.088 0.000 1.058 257 T HN 0.305 nan 8.240 nan 0.000 0.529 258 Q N 0.059 119.909 119.800 0.084 0.000 2.436 258 Q HA 0.048 4.388 4.340 0.000 0.000 0.209 258 Q C 0.346 176.192 176.000 -0.257 0.000 0.965 258 Q CA 0.712 56.482 55.803 -0.055 0.000 0.910 258 Q CB 0.002 28.662 28.738 -0.131 0.000 0.980 258 Q HN 0.580 nan 8.270 nan 0.000 0.491 259 K N 1.674 122.061 120.400 -0.021 0.000 2.087 259 K HA 0.234 4.554 4.320 0.000 0.000 0.255 259 K C -2.318 174.284 176.600 0.004 0.000 0.988 259 K CA -1.948 54.378 56.287 0.066 0.000 0.915 259 K CB 0.484 33.140 32.500 0.261 0.000 1.043 259 K HN -0.220 nan 8.250 nan 0.000 0.457 260 P HA 0.013 nan 4.420 nan 0.000 0.220 260 P C -0.334 176.974 177.300 0.013 0.000 1.778 260 P CA -0.119 62.982 63.100 0.003 0.000 0.912 260 P CB -0.260 31.459 31.700 0.033 0.000 1.861 261 V N -2.705 117.214 119.914 0.009 0.000 3.177 261 V HA 1.015 5.135 4.120 0.000 0.000 0.319 261 V C 0.168 176.247 176.094 -0.025 0.000 1.125 261 V CA -0.483 61.822 62.300 0.008 0.000 1.029 261 V CB 1.165 33.010 31.823 0.037 0.000 1.119 261 V HN 0.508 nan 8.190 nan 0.000 0.452 262 G N 0.429 109.217 108.800 -0.021 0.000 2.525 262 G HA2 0.475 4.435 3.960 0.000 0.000 0.685 262 G HA3 0.475 4.435 3.960 0.000 0.000 0.685 262 G C -0.538 174.331 174.900 -0.052 0.000 1.285 262 G CA -0.074 45.001 45.100 -0.042 0.000 0.849 262 G HN 2.233 nan 8.290 nan 0.000 0.653 263 T N -2.592 111.934 114.554 -0.046 0.000 2.916 263 T HA 0.852 5.202 4.350 0.000 0.000 0.292 263 T C -0.662 174.005 174.700 -0.056 0.000 1.064 263 T CA -0.602 61.472 62.100 -0.043 0.000 1.011 263 T CB 2.419 71.276 68.868 -0.017 0.000 1.152 263 T HN 1.572 nan 8.240 nan 0.000 0.510 264 V N 0.866 120.748 119.914 -0.054 0.000 2.709 264 V HA 0.752 4.872 4.120 0.000 0.000 0.308 264 V C -0.213 175.864 176.094 -0.027 0.000 1.062 264 V CA -0.580 61.690 62.300 -0.051 0.000 0.901 264 V CB 2.211 33.986 31.823 -0.081 0.000 1.003 264 V HN 1.184 nan 8.190 nan 0.000 0.425 265 T N 4.807 119.353 114.554 -0.014 0.000 2.886 265 T HA 0.512 4.862 4.350 0.000 0.000 0.292 265 T C -1.219 173.480 174.700 -0.002 0.000 1.012 265 T CA -0.331 61.767 62.100 -0.003 0.000 0.982 265 T CB 1.367 70.242 68.868 0.010 0.000 1.018 265 T HN 0.477 nan 8.240 nan 0.000 0.451 266 L N 4.685 125.907 121.223 -0.002 0.000 2.265 266 L HA 0.573 4.913 4.340 0.000 0.000 0.289 266 L C -0.317 176.560 176.870 0.010 0.000 1.033 266 L CA -0.617 54.223 54.840 -0.000 0.000 0.814 266 L CB 0.703 42.758 42.059 -0.006 0.000 1.203 266 L HN 0.575 nan 8.230 nan 0.000 0.423 267 R N 4.150 124.663 120.500 0.021 0.000 2.255 267 R HA 0.364 4.704 4.340 0.000 0.000 0.326 267 R C -0.754 175.561 176.300 0.027 0.000 0.986 267 R CA -0.458 55.659 56.100 0.029 0.000 0.847 267 R CB 1.150 31.479 30.300 0.048 0.000 1.111 267 R HN 0.718 nan 8.270 nan 0.000 0.452 268 N N 1.021 119.732 118.700 0.018 0.000 3.479 268 N HA 0.248 4.989 4.740 0.000 0.000 0.336 268 N C 0.199 175.716 175.510 0.012 0.000 1.623 268 N CA -0.619 52.440 53.050 0.015 0.000 0.759 268 N CB 0.032 38.524 38.487 0.009 0.000 2.016 268 N HN 0.230 nan 8.380 nan 0.000 0.637 269 A N -0.766 122.059 122.820 0.008 0.000 2.070 269 A HA -0.096 4.224 4.320 0.000 0.000 0.220 269 A C 1.125 178.712 177.584 0.005 0.000 1.159 269 A CA 1.234 53.275 52.037 0.006 0.000 0.656 269 A CB -0.798 18.205 19.000 0.004 0.000 0.800 269 A HN 0.695 nan 8.150 nan 0.000 0.453 270 E N -1.181 119.021 120.200 0.005 0.000 2.479 270 E HA 0.375 4.725 4.350 0.000 0.000 0.193 270 E C 0.961 177.564 176.600 0.005 0.000 1.049 270 E CA 0.237 56.639 56.400 0.004 0.000 0.870 270 E CB 0.165 29.866 29.700 0.002 0.000 0.944 270 E HN 0.620 nan 8.360 nan 0.000 0.492 271 G N 1.834 110.638 108.800 0.007 0.000 2.260 271 G HA2 -0.114 3.846 3.960 0.000 0.000 0.250 271 G HA3 -0.114 3.846 3.960 0.000 0.000 0.250 271 G C -1.596 173.311 174.900 0.011 0.000 1.340 271 G CA -0.761 44.344 45.100 0.008 0.000 1.056 271 G HN 0.081 nan 8.290 nan 0.000 0.471 272 E N 0.015 120.222 120.200 0.011 0.000 2.244 272 E HA 0.627 4.977 4.350 0.000 0.000 0.260 272 E C -0.444 176.162 176.600 0.009 0.000 0.884 272 E CA -0.298 56.110 56.400 0.013 0.000 0.777 272 E CB 1.428 31.138 29.700 0.017 0.000 1.197 272 E HN 0.907 nan 8.360 nan 0.000 0.416 273 S N 2.972 118.675 115.700 0.006 0.000 2.548 273 S HA 0.330 4.800 4.470 0.000 0.000 0.286 273 S C -0.481 174.118 174.600 -0.001 0.000 1.098 273 S CA -1.022 57.180 58.200 0.002 0.000 0.930 273 S CB 1.710 64.910 63.200 0.000 0.000 1.070 273 S HN 0.620 nan 8.310 nan 0.000 0.480 274 Q N 1.336 121.134 119.800 -0.003 0.000 2.332 274 Q HA 0.305 4.645 4.340 0.000 0.000 0.263 274 Q C -0.991 175.002 176.000 -0.012 0.000 0.979 274 Q CA -0.304 55.495 55.803 -0.007 0.000 0.885 274 Q CB 0.322 29.056 28.738 -0.006 0.000 1.218 274 Q HN 0.684 nan 8.270 nan 0.000 0.405 275 L N 6.676 127.887 121.223 -0.019 0.000 2.281 275 L HA 0.368 4.708 4.340 0.000 0.000 0.285 275 L C -2.036 174.819 176.870 -0.024 0.000 1.074 275 L CA -2.257 52.569 54.840 -0.023 0.000 0.817 275 L CB 0.468 42.509 42.059 -0.031 0.000 1.168 275 L HN 0.522 nan 8.230 nan 0.000 0.434 276 P HA 0.241 nan 4.420 nan 0.000 0.271 276 P C -0.782 176.505 177.300 -0.021 0.000 1.220 276 P CA 0.103 63.193 63.100 -0.017 0.000 0.768 276 P CB 0.675 32.368 31.700 -0.012 0.000 0.848 277 L N 2.325 123.535 121.223 -0.022 0.000 2.354 277 L HA 0.441 4.781 4.340 0.000 0.000 0.269 277 L C 0.231 177.090 176.870 -0.017 0.000 1.005 277 L CA -0.696 54.129 54.840 -0.026 0.000 0.819 277 L CB 1.942 43.978 42.059 -0.039 0.000 1.311 277 L HN 0.197 nan 8.230 nan 0.000 0.423 278 D N 3.518 123.909 120.400 -0.015 0.000 2.557 278 D HA 0.258 4.898 4.640 0.000 0.000 0.236 278 D C -2.130 174.164 176.300 -0.010 0.000 1.154 278 D CA -1.394 52.601 54.000 -0.008 0.000 0.985 278 D CB 0.596 41.393 40.800 -0.004 0.000 1.010 278 D HN 0.199 nan 8.370 nan 0.000 0.516 279 P HA 0.457 nan 4.420 nan 0.000 0.271 279 P C -1.134 176.167 177.300 0.001 0.000 1.218 279 P CA -0.556 62.537 63.100 -0.013 0.000 0.780 279 P CB 1.543 33.238 31.700 -0.009 0.000 0.901 280 A N 1.950 124.769 122.820 -0.002 0.000 2.574 280 A HA 0.328 4.648 4.320 0.000 0.000 0.297 280 A C -0.249 177.345 177.584 0.017 0.000 1.062 280 A CA -0.813 51.233 52.037 0.016 0.000 0.686 280 A CB 1.014 20.020 19.000 0.011 0.000 1.285 280 A HN 0.643 nan 8.150 nan 0.000 0.403 281 N N 1.262 120.004 118.700 0.070 0.000 2.132 281 N HA -0.072 4.668 4.740 0.000 0.000 0.280 281 N C 0.559 176.077 175.510 0.013 0.000 1.318 281 N CA 0.153 53.275 53.050 0.120 0.000 0.822 281 N CB 0.221 38.842 38.487 0.225 0.000 1.058 281 N HN 0.534 nan 8.380 nan 0.000 0.489 282 L N 5.384 126.526 121.223 -0.135 0.000 2.083 282 L HA -0.145 4.195 4.340 0.000 0.000 0.209 282 L C 1.495 178.160 176.870 -0.341 0.000 1.083 282 L CA 1.521 56.165 54.840 -0.326 0.000 0.752 282 L CB -0.869 40.842 42.059 -0.579 0.000 0.899 282 L HN 0.646 nan 8.230 nan 0.000 0.433 283 Y N -0.483 119.749 120.300 -0.114 0.000 2.337 283 Y HA -0.102 4.448 4.550 0.000 0.000 0.293 283 Y C 2.397 178.250 175.900 -0.078 0.000 1.123 283 Y CA 0.631 58.673 58.100 -0.098 0.000 1.201 283 Y CB -0.538 37.877 38.460 -0.075 0.000 1.011 283 Y HN 0.259 nan 8.280 nan 0.000 0.545 284 E N -0.059 120.213 120.200 0.119 0.000 2.038 284 E HA -0.192 4.158 4.350 0.000 0.000 0.195 284 E C 2.038 178.643 176.600 0.009 0.000 1.000 284 E CA 1.944 58.375 56.400 0.051 0.000 0.803 284 E CB -0.527 29.215 29.700 0.070 0.000 0.750 284 E HN 0.381 nan 8.360 nan 0.000 0.448 285 T N 1.346 115.896 114.554 -0.008 0.000 2.653 285 T HA -0.268 4.082 4.350 0.000 0.000 0.268 285 T C 2.046 176.728 174.700 -0.029 0.000 1.035 285 T CA 1.724 63.809 62.100 -0.025 0.000 1.154 285 T CB -0.372 68.465 68.868 -0.052 0.000 0.862 285 T HN 0.324 nan 8.240 nan 0.000 0.441 286 A N 1.053 123.840 122.820 -0.056 0.000 1.930 286 A HA 0.042 4.362 4.320 0.000 0.000 0.217 286 A C 2.271 179.847 177.584 -0.014 0.000 1.175 286 A CA 0.976 52.992 52.037 -0.034 0.000 0.627 286 A CB -0.572 18.389 19.000 -0.066 0.000 0.815 286 A HN 0.362 nan 8.150 nan 0.000 0.443 287 L N -0.818 120.350 121.223 -0.092 0.000 2.109 287 L HA -0.085 4.255 4.340 0.000 0.000 0.207 287 L C 2.996 179.734 176.870 -0.221 0.000 1.086 287 L CA 1.746 56.448 54.840 -0.230 0.000 0.760 287 L CB -1.606 40.249 42.059 -0.340 0.000 0.910 287 L HN 0.459 nan 8.230 nan 0.000 0.437 288 A N 0.132 122.924 122.820 -0.046 0.000 1.883 288 A HA -0.179 4.141 4.320 0.000 0.000 0.217 288 A C 2.535 180.175 177.584 0.092 0.000 1.186 288 A CA 1.912 53.987 52.037 0.063 0.000 0.624 288 A CB -0.572 18.468 19.000 0.066 0.000 0.822 288 A HN 0.393 nan 8.150 nan 0.000 0.444 289 A N -1.512 121.351 122.820 0.072 0.000 1.902 289 A HA -0.033 4.287 4.320 0.000 0.000 0.217 289 A C 2.073 179.731 177.584 0.123 0.000 1.181 289 A CA 1.569 53.660 52.037 0.089 0.000 0.623 289 A CB -0.717 18.327 19.000 0.073 0.000 0.818 289 A HN 0.583 nan 8.150 nan 0.000 0.443 290 F N 0.321 120.276 119.950 0.008 0.000 2.134 290 F HA -0.184 4.343 4.527 0.000 0.000 0.299 290 F C 2.321 178.196 175.800 0.126 0.000 1.097 290 F CA 2.200 60.237 58.000 0.060 0.000 1.264 290 F CB -0.452 38.607 39.000 0.099 0.000 1.001 290 F HN 0.440 nan 8.300 nan 0.000 0.479 291 H N -2.039 117.225 119.070 0.323 0.000 2.353 291 H HA -0.183 4.373 4.556 0.000 0.000 0.298 291 H C 2.562 177.922 175.328 0.053 0.000 1.103 291 H CA 1.131 57.294 56.048 0.191 0.000 1.293 291 H CB -0.273 29.616 29.762 0.212 0.000 1.372 291 H HN 0.189 nan 8.280 nan 0.000 0.501 292 S N -0.287 115.518 115.700 0.175 0.000 2.383 292 S HA -0.127 4.343 4.470 0.000 0.000 0.227 292 S C 2.347 176.973 174.600 0.042 0.000 1.026 292 S CA 0.740 59.013 58.200 0.122 0.000 0.981 292 S CB -0.156 63.112 63.200 0.112 0.000 0.818 292 S HN 0.528 nan 8.310 nan 0.000 0.472 293 A N 1.187 123.965 122.820 -0.070 0.000 1.897 293 A HA 0.044 4.364 4.320 0.000 0.000 0.215 293 A C 1.967 179.377 177.584 -0.289 0.000 1.181 293 A CA 0.965 52.892 52.037 -0.183 0.000 0.620 293 A CB -0.631 18.205 19.000 -0.274 0.000 0.821 293 A HN 0.531 nan 8.150 nan 0.000 0.443 294 I N -0.418 119.910 120.570 -0.404 0.000 2.335 294 I HA -0.246 3.924 4.170 0.000 0.000 0.251 294 I C 1.833 177.814 176.117 -0.227 0.000 1.129 294 I CA 1.481 62.472 61.300 -0.516 0.000 1.402 294 I CB -0.272 37.448 38.000 -0.468 0.000 1.069 294 I HN 0.369 nan 8.210 nan 0.000 0.424 295 E N 0.113 120.251 120.200 -0.104 0.000 2.437 295 E HA 0.129 4.479 4.350 0.000 0.000 0.189 295 E C 1.262 177.791 176.600 -0.119 0.000 1.054 295 E CA 0.458 56.840 56.400 -0.030 0.000 0.874 295 E CB 0.387 30.136 29.700 0.081 0.000 1.011 295 E HN 0.525 nan 8.360 nan 0.000 0.474 296 G N 1.051 109.728 108.800 -0.206 0.000 2.176 296 G HA2 -0.252 3.708 3.960 0.000 0.000 0.232 296 G HA3 -0.252 3.708 3.960 0.000 0.000 0.232 296 G C -0.192 174.420 174.900 -0.479 0.000 0.986 296 G CA -0.197 44.685 45.100 -0.363 0.000 0.643 296 G HN 0.435 nan 8.290 nan 0.000 0.522 297 H N 0.104 119.155 119.070 -0.032 0.000 2.697 297 H HA 0.556 5.112 4.556 0.000 0.000 0.270 297 H C 0.866 176.182 175.328 -0.020 0.000 1.188 297 H CA 0.685 56.722 56.048 -0.017 0.000 1.322 297 H CB 0.871 30.630 29.762 -0.005 0.000 1.405 297 H HN 1.300 nan 8.280 nan 0.000 0.502 298 G N 1.987 110.819 108.800 0.054 0.000 2.482 298 G HA2 -0.161 3.799 3.960 0.000 0.000 0.214 298 G HA3 -0.161 3.799 3.960 0.000 0.000 0.214 298 G C -0.960 173.940 174.900 0.001 0.000 1.271 298 G CA -0.874 44.249 45.100 0.039 0.000 0.944 298 G HN 0.563 nan 8.290 nan 0.000 0.568 299 Q N 0.408 120.215 119.800 0.011 0.000 2.528 299 Q HA 0.629 4.969 4.340 0.000 0.000 0.289 299 Q C -2.445 173.561 176.000 0.011 0.000 1.091 299 Q CA -1.627 54.174 55.803 -0.004 0.000 0.797 299 Q CB 2.502 31.257 28.738 0.028 0.000 1.466 299 Q HN 0.588 nan 8.270 nan 0.000 0.436 300 P HA -0.009 nan 4.420 nan 0.000 0.269 300 P C -0.216 177.153 177.300 0.115 0.000 1.217 300 P CA 0.188 63.368 63.100 0.132 0.000 0.783 300 P CB 0.716 32.571 31.700 0.257 0.000 0.898 301 S N 0.221 115.985 115.700 0.107 0.000 2.356 301 S HA -0.008 4.462 4.470 0.000 0.000 0.223 301 S C 1.054 175.687 174.600 0.054 0.000 1.032 301 S CA 1.350 59.576 58.200 0.043 0.000 1.005 301 S CB -0.323 62.860 63.200 -0.028 0.000 0.867 301 S HN 0.772 nan 8.310 nan 0.000 0.449 302 A N 2.138 125.018 122.820 0.101 0.000 2.304 302 A HA 0.598 4.918 4.320 0.000 0.000 0.314 302 A C 0.333 178.026 177.584 0.182 0.000 1.187 302 A CA -0.787 51.337 52.037 0.146 0.000 0.810 302 A CB 0.697 19.821 19.000 0.207 0.000 1.183 302 A HN 0.312 nan 8.150 nan 0.000 0.487 303 T N -0.168 114.489 114.554 0.172 0.000 2.788 303 T HA 0.476 4.826 4.350 0.000 0.000 0.280 303 T C 1.480 176.284 174.700 0.174 0.000 0.984 303 T CA 0.173 62.371 62.100 0.164 0.000 0.972 303 T CB 1.022 69.972 68.868 0.136 0.000 1.039 303 T HN 0.957 nan 8.240 nan 0.000 0.530 304 G N -0.152 108.740 108.800 0.153 0.000 2.432 304 G HA2 -0.135 3.825 3.960 0.000 0.000 0.219 304 G HA3 -0.135 3.825 3.960 0.000 0.000 0.219 304 G C 1.225 176.206 174.900 0.135 0.000 1.135 304 G CA 0.697 45.877 45.100 0.134 0.000 0.767 304 G HN 0.818 nan 8.290 nan 0.000 0.550 305 E N 0.693 120.983 120.200 0.150 0.000 2.076 305 E HA -0.006 4.344 4.350 0.000 0.000 0.190 305 E C 2.161 178.930 176.600 0.282 0.000 0.979 305 E CA 0.860 57.365 56.400 0.175 0.000 0.807 305 E CB -0.073 29.738 29.700 0.185 0.000 0.761 305 E HN 0.204 nan 8.360 nan 0.000 0.454 306 D N 0.281 120.847 120.400 0.277 0.000 2.149 306 D HA -0.173 4.467 4.640 0.000 0.000 0.194 306 D C 2.003 178.488 176.300 0.308 0.000 1.001 306 D CA 1.602 55.774 54.000 0.287 0.000 0.849 306 D CB -0.602 40.329 40.800 0.218 0.000 0.939 306 D HN 0.340 nan 8.370 nan 0.000 0.449 307 G N 0.369 109.337 108.800 0.280 0.000 2.422 307 G HA2 -0.146 3.814 3.960 0.000 0.000 0.218 307 G HA3 -0.146 3.814 3.960 0.000 0.000 0.218 307 G C 1.866 176.871 174.900 0.174 0.000 1.140 307 G CA 0.443 45.698 45.100 0.258 0.000 0.775 307 G HN 0.247 nan 8.290 nan 0.000 0.545 308 V N -0.734 119.253 119.914 0.122 0.000 2.427 308 V HA -0.101 4.019 4.120 0.000 0.000 0.248 308 V C 2.329 178.399 176.094 -0.041 0.000 1.051 308 V CA 1.334 63.635 62.300 0.002 0.000 1.048 308 V CB -0.481 31.296 31.823 -0.077 0.000 0.666 308 V HN 0.558 nan 8.190 nan 0.000 0.456 309 W N 0.921 122.240 121.300 0.031 0.000 2.378 309 W HA -0.197 4.463 4.660 0.000 0.000 0.313 309 W C 3.048 179.561 176.519 -0.010 0.000 1.197 309 W CA 2.015 59.361 57.345 0.002 0.000 1.304 309 W CB -0.436 29.024 29.460 0.000 0.000 1.148 309 W HN 0.342 nan 8.180 nan 0.000 0.494 310 S N 0.264 116.126 115.700 0.269 0.000 2.356 310 S HA -0.252 4.218 4.470 0.000 0.000 0.223 310 S C 1.940 176.606 174.600 0.110 0.000 1.032 310 S CA 1.290 59.578 58.200 0.145 0.000 1.005 310 S CB -1.168 62.110 63.200 0.129 0.000 0.867 310 S HN 0.296 nan 8.310 nan 0.000 0.449 311 L N 1.538 122.827 121.223 0.111 0.000 2.043 311 L HA -0.155 4.185 4.340 0.000 0.000 0.212 311 L C 2.916 179.794 176.870 0.012 0.000 1.075 311 L CA 2.040 56.911 54.840 0.051 0.000 0.752 311 L CB -1.209 40.874 42.059 0.040 0.000 0.891 311 L HN 0.522 nan 8.230 nan 0.000 0.432 312 A N -1.039 121.775 122.820 -0.009 0.000 1.933 312 A HA -0.188 4.132 4.320 0.000 0.000 0.218 312 A C 2.169 179.752 177.584 -0.001 0.000 1.175 312 A CA 2.089 54.099 52.037 -0.046 0.000 0.628 312 A CB -0.831 18.077 19.000 -0.154 0.000 0.814 312 A HN 0.500 nan 8.150 nan 0.000 0.444 313 T N -0.150 114.431 114.554 0.045 0.000 2.708 313 T HA -0.068 4.282 4.350 0.000 0.000 0.266 313 T C 1.999 176.689 174.700 -0.017 0.000 1.037 313 T CA 1.543 63.656 62.100 0.021 0.000 1.146 313 T CB -0.716 68.159 68.868 0.011 0.000 0.865 313 T HN 0.578 nan 8.240 nan 0.000 0.435 314 G N 1.259 110.046 108.800 -0.022 0.000 2.418 314 G HA2 -0.128 3.832 3.960 0.000 0.000 0.217 314 G HA3 -0.128 3.832 3.960 0.000 0.000 0.217 314 G C 1.473 176.368 174.900 -0.007 0.000 1.158 314 G CA 0.489 45.570 45.100 -0.032 0.000 0.771 314 G HN 0.453 nan 8.290 nan 0.000 0.545 315 L N 0.587 121.808 121.223 -0.003 0.000 2.217 315 L HA 0.067 4.407 4.340 0.000 0.000 0.211 315 L C 3.322 180.195 176.870 0.004 0.000 1.107 315 L CA 0.626 55.466 54.840 -0.001 0.000 0.783 315 L CB -0.273 41.780 42.059 -0.010 0.000 0.919 315 L HN 0.297 nan 8.230 nan 0.000 0.442 316 A N -0.101 122.722 122.820 0.005 0.000 1.902 316 A HA -0.143 4.177 4.320 0.000 0.000 0.217 316 A C 2.322 179.931 177.584 0.042 0.000 1.181 316 A CA 1.741 53.789 52.037 0.019 0.000 0.623 316 A CB -0.746 18.266 19.000 0.020 0.000 0.818 316 A HN 0.175 nan 8.150 nan 0.000 0.443 317 V N -0.271 119.673 119.914 0.050 0.000 2.427 317 V HA -0.210 3.910 4.120 0.000 0.000 0.248 317 V C 2.571 178.710 176.094 0.075 0.000 1.051 317 V CA 1.834 64.192 62.300 0.096 0.000 1.048 317 V CB -0.726 31.158 31.823 0.102 0.000 0.666 317 V HN 0.376 nan 8.190 nan 0.000 0.456 318 V N -0.003 119.939 119.914 0.046 0.000 2.261 318 V HA -0.326 3.794 4.120 0.000 0.000 0.246 318 V C 2.406 178.522 176.094 0.036 0.000 1.047 318 V CA 2.498 64.822 62.300 0.039 0.000 1.015 318 V CB -0.698 31.140 31.823 0.026 0.000 0.642 318 V HN 0.533 nan 8.190 nan 0.000 0.446 319 K N 0.176 120.594 120.400 0.029 0.000 2.009 319 K HA -0.194 4.126 4.320 0.000 0.000 0.210 319 K C 2.223 178.841 176.600 0.029 0.000 1.049 319 K CA 1.707 58.009 56.287 0.024 0.000 0.929 319 K CB -0.427 32.083 32.500 0.016 0.000 0.714 319 K HN 0.419 nan 8.250 nan 0.000 0.440 320 A N 0.738 123.581 122.820 0.039 0.000 1.933 320 A HA -0.098 4.222 4.320 0.000 0.000 0.218 320 A C 2.256 179.864 177.584 0.039 0.000 1.175 320 A CA 1.873 53.934 52.037 0.040 0.000 0.628 320 A CB -0.709 18.323 19.000 0.053 0.000 0.814 320 A HN 0.495 nan 8.150 nan 0.000 0.444 321 A N -0.317 122.532 122.820 0.048 0.000 1.930 321 A HA 0.249 4.569 4.320 0.000 0.000 0.217 321 A C 2.459 180.064 177.584 0.034 0.000 1.175 321 A CA 1.833 53.897 52.037 0.044 0.000 0.627 321 A CB -0.835 18.200 19.000 0.058 0.000 0.815 321 A HN 0.941 nan 8.150 nan 0.000 0.443 322 A N -0.354 122.485 122.820 0.033 0.000 1.872 322 A HA -0.041 4.279 4.320 0.000 0.000 0.214 322 A C 2.422 180.019 177.584 0.022 0.000 1.187 322 A CA 2.358 54.412 52.037 0.027 0.000 0.614 322 A CB -1.139 17.876 19.000 0.025 0.000 0.826 322 A HN 0.712 nan 8.150 nan 0.000 0.442 323 T N -4.709 109.857 114.554 0.020 0.000 3.035 323 T HA 0.369 4.719 4.350 0.000 0.000 0.259 323 T C 1.586 176.295 174.700 0.014 0.000 1.078 323 T CA 1.241 63.351 62.100 0.016 0.000 1.132 323 T CB -0.017 68.860 68.868 0.014 0.000 0.900 323 T HN 1.712 nan 8.240 nan 0.000 0.480 324 G N 0.492 109.301 108.800 0.016 0.000 2.179 324 G HA2 -0.234 3.726 3.960 0.000 0.000 0.260 324 G HA3 -0.234 3.726 3.960 0.000 0.000 0.260 324 G C -0.073 174.834 174.900 0.011 0.000 0.977 324 G CA 0.236 45.343 45.100 0.012 0.000 0.641 324 G HN 0.759 nan 8.290 nan 0.000 0.533 325 Q N 0.437 120.245 119.800 0.014 0.000 2.316 325 Q HA 0.683 5.023 4.340 0.000 0.000 0.264 325 Q C 0.524 176.535 176.000 0.018 0.000 0.987 325 Q CA 0.107 55.918 55.803 0.013 0.000 0.852 325 Q CB 1.650 30.394 28.738 0.011 0.000 1.287 325 Q HN 0.829 nan 8.270 nan 0.000 0.448 326 A N 2.116 124.946 122.820 0.018 0.000 2.555 326 A HA 0.424 4.744 4.320 0.000 0.000 0.233 326 A C -0.430 177.168 177.584 0.023 0.000 1.060 326 A CA 0.657 52.709 52.037 0.024 0.000 0.759 326 A CB 0.134 19.147 19.000 0.022 0.000 0.995 326 A HN 0.668 nan 8.150 nan 0.000 0.506 327 A N 2.171 125.007 122.820 0.028 0.000 2.357 327 A HA 0.586 4.906 4.320 0.000 0.000 0.295 327 A C -0.272 177.324 177.584 0.020 0.000 1.121 327 A CA -0.502 51.548 52.037 0.021 0.000 0.742 327 A CB 0.515 19.529 19.000 0.024 0.000 1.181 327 A HN 0.899 nan 8.150 nan 0.000 0.454 328 E N 1.472 121.679 120.200 0.011 0.000 2.413 328 E HA 0.256 4.606 4.350 0.000 0.000 0.263 328 E C -0.648 175.954 176.600 0.003 0.000 1.015 328 E CA 0.434 56.840 56.400 0.009 0.000 0.916 328 E CB 0.304 30.007 29.700 0.004 0.000 0.947 328 E HN 0.525 nan 8.360 nan 0.000 0.440 329 I N 4.789 125.367 120.570 0.014 0.000 2.312 329 I HA 0.091 4.261 4.170 0.000 0.000 0.291 329 I C -0.216 175.879 176.117 -0.036 0.000 1.031 329 I CA -0.166 61.141 61.300 0.012 0.000 1.293 329 I CB 0.615 38.660 38.000 0.073 0.000 1.403 329 I HN 0.392 nan 8.210 nan 0.000 0.484 330 E N 5.289 125.422 120.200 -0.111 0.000 2.346 330 E HA 0.139 4.489 4.350 0.000 0.000 0.239 330 E C 0.174 176.616 176.600 -0.263 0.000 0.943 330 E CA -0.585 55.728 56.400 -0.146 0.000 0.751 330 E CB 1.150 30.797 29.700 -0.089 0.000 1.241 330 E HN 0.523 nan 8.360 nan 0.000 0.423 331 T N 1.720 116.021 114.554 -0.423 0.000 2.978 331 T HA 0.130 4.480 4.350 0.000 0.000 0.262 331 T C 1.234 175.714 174.700 -0.366 0.000 1.063 331 T CA 1.274 62.999 62.100 -0.625 0.000 1.140 331 T CB -0.573 67.523 68.868 -1.288 0.000 0.886 331 T HN 0.868 nan 8.240 nan 0.000 0.470 332 G N 1.631 110.286 108.800 -0.241 0.000 2.350 332 G HA2 -0.145 3.815 3.960 0.000 0.000 0.298 332 G HA3 -0.145 3.815 3.960 0.000 0.000 0.298 332 G C -0.323 174.490 174.900 -0.146 0.000 1.037 332 G CA 0.583 45.592 45.100 -0.152 0.000 1.074 332 G HN 0.586 nan 8.290 nan 0.000 0.511 333 L N 0.000 121.133 121.223 -0.150 0.000 2.949 333 L HA 0.000 4.340 4.340 0.000 0.000 0.249 333 L CA 0.000 54.785 54.840 -0.091 0.000 0.813 333 L CB 0.000 41.975 42.059 -0.139 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502