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 1dbi_1_A DATA FIRST_RESID 1 DATA SEQUENCE WTPNDTYYQG YQYGPQNTYT DYAWDVTKGS SGQEIAVIDT GVDYTHPDLD DATA SEQUENCE GKVIKGYDFV DNDYDPMDLN NHGTHVAGIA AAETNNATGI AGMAPNTRIL DATA SEQUENCE AVRALDRNGS GTLSDIADAI IYAADSGAEV INLSLGCDCH TTTLENAVNY DATA SEQUENCE AWNKGSVVVA AAGNNXXXXX XXXXSYENVI AVGAVDQYDR LASFSNYGTW DATA SEQUENCE VDVVAPGVDI VSTITGNRYA YMSGTSMASP HVAGLAALLA SQGRNNIEIR DATA SEQUENCE QAIEQTADKI SGTGTYFKYG RINSYNAVTY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 W HA 0.000 nan 4.660 nan 0.000 0.303 1 W C 0.000 176.615 176.519 0.160 0.000 1.175 1 W CA 0.000 57.407 57.345 0.104 0.000 1.226 1 W CB 0.000 29.569 29.460 0.182 0.000 1.126 2 T N 7.869 122.174 114.554 -0.414 0.000 2.809 2 T HA 0.478 4.678 4.350 -0.250 0.000 0.296 2 T C -2.347 171.799 174.700 -0.923 0.000 1.015 2 T CA -0.966 60.871 62.100 -0.439 0.000 0.954 2 T CB 1.484 70.270 68.868 -0.135 0.000 0.950 2 T HN 0.169 nan 8.240 nan 0.000 0.450 3 P HA 0.311 nan 4.420 nan 0.000 0.279 3 P C 0.047 176.971 177.300 -0.627 0.000 1.252 3 P CA -0.647 61.752 63.100 -1.168 0.000 0.811 3 P CB 0.895 31.820 31.700 -1.292 0.000 1.035 4 N N -0.971 117.483 118.700 -0.411 0.000 2.322 4 N HA -0.024 4.566 4.740 -0.250 0.000 0.194 4 N C -0.712 174.699 175.510 -0.165 0.000 1.126 4 N CA -0.100 52.816 53.050 -0.223 0.000 0.845 4 N CB -0.973 37.416 38.487 -0.163 0.000 0.976 4 N HN 0.235 nan 8.380 nan 0.000 0.475 5 D N 0.267 120.548 120.400 -0.198 0.000 2.531 5 D HA -0.005 4.485 4.640 -0.250 0.000 0.239 5 D C 0.846 177.082 176.300 -0.107 0.000 1.144 5 D CA 0.479 54.391 54.000 -0.148 0.000 0.869 5 D CB 0.709 41.434 40.800 -0.126 0.000 1.160 5 D HN 0.093 nan 8.370 nan 0.000 0.484 6 T N 1.683 116.092 114.554 -0.242 0.000 2.653 6 T HA -0.281 3.919 4.350 -0.250 0.000 0.267 6 T C 1.105 175.673 174.700 -0.221 0.000 1.037 6 T CA 1.512 63.401 62.100 -0.351 0.000 1.159 6 T CB -0.343 68.109 68.868 -0.694 0.000 0.859 6 T HN 0.453 nan 8.240 nan 0.000 0.449 7 Y N -1.005 119.292 120.300 -0.006 0.000 2.458 7 Y HA 0.341 4.739 4.550 -0.253 0.000 0.256 7 Y C 1.708 177.736 175.900 0.213 0.000 1.159 7 Y CA -1.782 56.393 58.100 0.125 0.000 1.261 7 Y CB -0.761 37.633 38.460 -0.109 0.000 1.119 7 Y HN 0.264 nan 8.280 nan 0.000 0.524 8 Y N 1.718 122.100 120.300 0.138 0.000 2.097 8 Y HA -0.313 4.094 4.550 -0.238 0.000 0.282 8 Y C 2.550 178.505 175.900 0.092 0.000 1.152 8 Y CA 3.111 61.270 58.100 0.099 0.000 1.136 8 Y CB -0.627 37.847 38.460 0.024 0.000 0.975 8 Y HN 0.201 nan 8.280 nan 0.000 0.498 9 Q N -0.268 119.571 119.800 0.064 0.000 2.167 9 Q HA 0.035 4.226 4.340 -0.250 0.000 0.202 9 Q C 2.272 178.193 176.000 -0.131 0.000 0.970 9 Q CA 1.630 57.385 55.803 -0.080 0.000 0.855 9 Q CB -1.396 27.357 28.738 0.025 0.000 0.911 9 Q HN 0.661 nan 8.270 nan 0.000 0.438 10 G N -2.636 106.090 108.800 -0.123 0.000 2.850 10 G HA2 0.264 4.075 3.960 -0.250 0.000 0.211 10 G HA3 0.264 4.075 3.960 -0.250 0.000 0.211 10 G C 1.027 175.611 174.900 -0.526 0.000 1.124 10 G CA 0.752 45.627 45.100 -0.377 0.000 0.769 10 G HN 0.555 nan 8.290 nan 0.000 0.535 11 Y N -0.041 120.292 120.300 0.055 0.000 2.526 11 Y HA 0.355 4.756 4.550 -0.247 0.000 0.265 11 Y C 1.479 177.450 175.900 0.118 0.000 1.092 11 Y CA -0.449 57.707 58.100 0.095 0.000 1.277 11 Y CB 0.517 38.996 38.460 0.031 0.000 1.228 11 Y HN 0.023 nan 8.280 nan 0.000 0.507 12 Q N 0.057 119.953 119.800 0.160 0.000 2.227 12 Q HA 0.240 4.431 4.340 -0.250 0.000 0.245 12 Q C -0.410 175.623 176.000 0.055 0.000 0.926 12 Q CA -0.414 55.451 55.803 0.103 0.000 0.895 12 Q CB 1.275 30.054 28.738 0.067 0.000 1.230 12 Q HN 0.545 nan 8.270 nan 0.000 0.450 13 Y N -2.091 118.191 120.300 -0.029 0.000 2.438 13 Y HA 0.377 4.749 4.550 -0.297 0.000 0.274 13 Y C 1.487 177.342 175.900 -0.075 0.000 1.085 13 Y CA 0.198 58.239 58.100 -0.099 0.000 1.199 13 Y CB -0.321 38.068 38.460 -0.118 0.000 1.317 13 Y HN 0.691 nan 8.280 nan 0.000 0.545 14 G N 2.605 111.063 108.800 -0.570 0.000 2.574 14 G HA2 -0.256 3.555 3.960 -0.250 0.000 0.220 14 G HA3 -0.256 3.555 3.960 -0.250 0.000 0.220 14 G C -0.788 174.056 174.900 -0.094 0.000 1.173 14 G CA 1.801 46.668 45.100 -0.388 0.000 0.772 14 G HN 0.415 nan 8.290 nan 0.000 0.585 15 P HA 0.035 nan 4.420 nan 0.000 0.218 15 P C 1.797 179.034 177.300 -0.104 0.000 1.152 15 P CA 1.102 64.213 63.100 0.019 0.000 0.826 15 P CB 0.050 31.870 31.700 0.202 0.000 0.790 16 Q N -0.591 119.156 119.800 -0.088 0.000 2.079 16 Q HA -0.110 4.080 4.340 -0.250 0.000 0.200 16 Q C 1.661 177.508 176.000 -0.255 0.000 0.974 16 Q CA 1.381 57.110 55.803 -0.124 0.000 0.840 16 Q CB -0.870 27.798 28.738 -0.116 0.000 0.898 16 Q HN 0.187 nan 8.270 nan 0.000 0.430 17 N N -0.738 117.831 118.700 -0.218 0.000 2.521 17 N HA -0.047 4.544 4.740 -0.250 0.000 0.188 17 N C 0.491 175.781 175.510 -0.365 0.000 1.146 17 N CA 1.215 54.091 53.050 -0.290 0.000 0.893 17 N CB 0.229 38.677 38.487 -0.066 0.000 0.975 17 N HN 0.396 nan 8.380 nan 0.000 0.451 18 T N -4.684 109.702 114.554 -0.281 0.000 3.084 18 T HA 0.131 4.331 4.350 -0.250 0.000 0.270 18 T C -0.022 174.701 174.700 0.039 0.000 1.008 18 T CA -0.484 61.550 62.100 -0.110 0.000 0.900 18 T CB -0.417 68.422 68.868 -0.049 0.000 1.084 18 T HN 0.176 nan 8.240 nan 0.000 0.538 19 Y N 0.736 121.046 120.300 0.016 0.000 3.929 19 Y HA -0.275 4.293 4.550 0.030 0.000 0.225 19 Y C 1.555 177.486 175.900 0.051 0.000 1.200 19 Y CA 0.495 58.648 58.100 0.088 0.000 1.791 19 Y CB -2.961 35.529 38.460 0.050 0.000 1.561 19 Y HN 0.312 nan 8.280 nan 0.000 0.657 20 T N -0.656 113.843 114.554 -0.093 0.000 2.951 20 T HA -0.156 4.045 4.350 -0.250 0.000 0.268 20 T C 1.556 175.703 174.700 -0.922 0.000 1.073 20 T CA 1.315 63.144 62.100 -0.453 0.000 1.134 20 T CB -0.172 68.384 68.868 -0.520 0.000 0.884 20 T HN 0.694 nan 8.240 nan 0.000 0.479 21 D N 0.294 120.332 120.400 -0.604 0.000 2.264 21 D HA -0.127 4.363 4.640 -0.250 0.000 0.208 21 D C 1.452 177.725 176.300 -0.045 0.000 0.966 21 D CA 1.023 54.848 54.000 -0.292 0.000 0.864 21 D CB -0.570 40.222 40.800 -0.014 0.000 0.933 21 D HN 0.423 nan 8.370 nan 0.000 0.499 22 Y N 1.101 121.404 120.300 0.005 0.000 2.365 22 Y HA 0.283 4.663 4.550 -0.283 0.000 0.293 22 Y C 2.844 178.856 175.900 0.186 0.000 1.119 22 Y CA 0.792 58.898 58.100 0.010 0.000 1.203 22 Y CB -0.283 38.052 38.460 -0.209 0.000 1.026 22 Y HN 0.060 nan 8.280 nan 0.000 0.549 23 A N -0.543 122.477 122.820 0.332 0.000 2.015 23 A HA -0.155 4.015 4.320 -0.250 0.000 0.219 23 A C 1.491 179.246 177.584 0.285 0.000 1.163 23 A CA 1.097 53.318 52.037 0.306 0.000 0.646 23 A CB -0.936 18.142 19.000 0.130 0.000 0.806 23 A HN 0.589 nan 8.150 nan 0.000 0.448 24 W N 0.823 122.259 121.300 0.226 0.000 2.699 24 W HA 0.021 4.551 4.660 -0.217 0.000 0.249 24 W C 0.755 177.291 176.519 0.028 0.000 1.280 24 W CA 0.492 57.912 57.345 0.126 0.000 1.345 24 W CB -0.619 29.020 29.460 0.298 0.000 1.128 24 W HN 0.417 nan 8.180 nan 0.000 0.642 25 D N -0.635 119.950 120.400 0.307 0.000 2.317 25 D HA -0.061 4.429 4.640 -0.250 0.000 0.211 25 D C 2.186 178.575 176.300 0.148 0.000 0.966 25 D CA 0.864 54.976 54.000 0.187 0.000 0.876 25 D CB 0.026 40.940 40.800 0.190 0.000 0.927 25 D HN 0.049 nan 8.370 nan 0.000 0.519 26 V N -0.633 119.395 119.914 0.190 0.000 2.581 26 V HA 0.073 4.043 4.120 -0.250 0.000 0.240 26 V C 1.068 177.211 176.094 0.083 0.000 1.054 26 V CA 0.797 63.179 62.300 0.137 0.000 1.076 26 V CB 0.661 32.577 31.823 0.156 0.000 0.748 26 V HN 0.116 nan 8.190 nan 0.000 0.474 27 T N -0.976 113.644 114.554 0.111 0.000 2.942 27 T HA 0.386 4.586 4.350 -0.250 0.000 0.327 27 T C -0.606 174.163 174.700 0.115 0.000 1.360 27 T CA -0.554 61.588 62.100 0.069 0.000 1.055 27 T CB 1.946 70.850 68.868 0.061 0.000 1.261 27 T HN 0.170 nan 8.240 nan 0.000 0.485 28 K N 1.982 122.375 120.400 -0.012 0.000 2.438 28 K HA 0.508 4.678 4.320 -0.250 0.000 0.205 28 K C 0.814 177.388 176.600 -0.043 0.000 1.033 28 K CA 0.050 56.288 56.287 -0.081 0.000 1.089 28 K CB 0.764 33.030 32.500 -0.391 0.000 0.857 28 K HN 1.101 nan 8.250 nan 0.000 0.522 29 G N 1.125 109.930 108.800 0.008 0.000 2.728 29 G HA2 -0.215 3.595 3.960 -0.250 0.000 0.294 29 G HA3 -0.215 3.595 3.960 -0.250 0.000 0.294 29 G C -0.870 174.015 174.900 -0.025 0.000 1.342 29 G CA -0.371 44.735 45.100 0.009 0.000 0.866 29 G HN 0.128 nan 8.290 nan 0.000 0.534 30 S N -1.488 114.202 115.700 -0.017 0.000 2.536 30 S HA 0.697 5.017 4.470 -0.250 0.000 0.287 30 S C 1.320 175.906 174.600 -0.022 0.000 1.101 30 S CA 0.835 59.019 58.200 -0.026 0.000 0.950 30 S CB 1.566 64.753 63.200 -0.021 0.000 1.056 30 S HN 2.275 nan 8.310 nan 0.000 0.481 31 S N 2.883 118.566 115.700 -0.028 0.000 2.561 31 S HA 0.108 4.428 4.470 -0.250 0.000 0.225 31 S C 1.541 176.131 174.600 -0.017 0.000 0.977 31 S CA 0.656 58.843 58.200 -0.022 0.000 0.926 31 S CB -0.458 62.727 63.200 -0.025 0.000 0.769 31 S HN 0.940 nan 8.310 nan 0.000 0.533 32 G N 0.128 108.917 108.800 -0.019 0.000 2.813 32 G HA2 0.232 4.042 3.960 -0.250 0.000 0.209 32 G HA3 0.232 4.042 3.960 -0.250 0.000 0.209 32 G C 0.417 175.308 174.900 -0.016 0.000 1.150 32 G CA -0.273 44.816 45.100 -0.018 0.000 0.785 32 G HN 0.549 nan 8.290 nan 0.000 0.535 33 Q N -0.353 119.440 119.800 -0.012 0.000 2.297 33 Q HA 0.563 4.753 4.340 -0.250 0.000 0.269 33 Q C -0.798 175.202 176.000 -0.001 0.000 1.051 33 Q CA -0.715 55.083 55.803 -0.009 0.000 0.869 33 Q CB 1.750 30.483 28.738 -0.008 0.000 1.346 33 Q HN 0.519 nan 8.270 nan 0.000 0.457 34 E N 0.319 120.520 120.200 0.003 0.000 2.383 34 E HA 0.573 4.774 4.350 -0.250 0.000 0.275 34 E C -1.230 175.384 176.600 0.024 0.000 0.918 34 E CA -0.759 55.650 56.400 0.014 0.000 0.764 34 E CB 1.521 31.230 29.700 0.015 0.000 1.252 34 E HN 0.397 nan 8.360 nan 0.000 0.449 35 I N 1.616 122.206 120.570 0.035 0.000 2.355 35 I HA 0.408 4.428 4.170 -0.250 0.000 0.288 35 I C -0.234 175.918 176.117 0.059 0.000 0.999 35 I CA -0.844 60.483 61.300 0.045 0.000 1.163 35 I CB 1.697 39.724 38.000 0.046 0.000 1.316 35 I HN 0.673 nan 8.210 nan 0.000 0.454 36 A N 6.852 129.714 122.820 0.070 0.000 2.347 36 A HA 0.470 4.641 4.320 -0.250 0.000 0.287 36 A C -0.120 177.524 177.584 0.100 0.000 1.199 36 A CA -0.275 51.820 52.037 0.097 0.000 0.851 36 A CB 0.162 19.229 19.000 0.111 0.000 1.118 36 A HN 0.508 nan 8.150 nan 0.000 0.525 37 V N 5.770 125.747 119.914 0.105 0.000 2.304 37 V HA 0.160 4.130 4.120 -0.250 0.000 0.262 37 V C 0.089 176.256 176.094 0.122 0.000 1.061 37 V CA 0.035 62.395 62.300 0.099 0.000 0.872 37 V CB 0.244 32.115 31.823 0.080 0.000 1.077 37 V HN 0.723 nan 8.190 nan 0.000 0.480 38 I N 5.136 125.779 120.570 0.122 0.000 2.281 38 I HA 0.388 4.408 4.170 -0.250 0.000 0.293 38 I C 0.296 176.487 176.117 0.124 0.000 1.085 38 I CA 0.521 61.898 61.300 0.128 0.000 1.257 38 I CB 0.277 38.342 38.000 0.108 0.000 1.430 38 I HN 0.648 nan 8.210 nan 0.000 0.489 39 D N 2.429 122.907 120.400 0.130 0.000 3.831 39 D HA 0.092 4.583 4.640 -0.250 0.000 0.327 39 D C 0.790 177.163 176.300 0.122 0.000 1.505 39 D CA -0.014 54.074 54.000 0.146 0.000 0.976 39 D CB 1.365 42.272 40.800 0.178 0.000 1.421 39 D HN 0.367 nan 8.370 nan 0.000 0.624 40 T N -1.010 113.625 114.554 0.135 0.000 3.148 40 T HA 0.479 4.679 4.350 -0.250 0.000 0.253 40 T C 0.922 175.667 174.700 0.075 0.000 1.134 40 T CA 0.906 63.062 62.100 0.093 0.000 1.051 40 T CB -0.011 68.916 68.868 0.100 0.000 0.959 40 T HN 0.787 nan 8.240 nan 0.000 0.525 41 G N -0.169 108.684 108.800 0.087 0.000 2.479 41 G HA2 0.231 4.041 3.960 -0.250 0.000 0.686 41 G HA3 0.231 4.041 3.960 -0.250 0.000 0.686 41 G C -1.413 173.540 174.900 0.088 0.000 1.295 41 G CA -0.604 44.545 45.100 0.082 0.000 0.922 41 G HN 0.668 nan 8.290 nan 0.000 0.582 42 V N 0.363 120.342 119.914 0.107 0.000 2.760 42 V HA 0.531 4.501 4.120 -0.250 0.000 0.309 42 V C -0.673 175.463 176.094 0.069 0.000 1.077 42 V CA -0.602 61.752 62.300 0.090 0.000 0.910 42 V CB 1.950 33.842 31.823 0.115 0.000 1.008 42 V HN 0.901 nan 8.190 nan 0.000 0.424 43 D N 3.100 123.496 120.400 -0.007 0.000 2.416 43 D HA 0.094 4.584 4.640 -0.250 0.000 0.240 43 D C 0.792 177.063 176.300 -0.048 0.000 1.250 43 D CA -0.195 53.741 54.000 -0.108 0.000 0.967 43 D CB 0.450 41.212 40.800 -0.062 0.000 1.059 43 D HN 0.622 nan 8.370 nan 0.000 0.512 44 Y N 0.976 121.298 120.300 0.037 0.000 2.578 44 Y HA 0.038 4.438 4.550 -0.250 0.000 0.297 44 Y C 1.845 177.769 175.900 0.040 0.000 1.176 44 Y CA 0.745 58.868 58.100 0.037 0.000 1.315 44 Y CB -0.645 37.833 38.460 0.030 0.000 1.031 44 Y HN 0.235 nan 8.280 nan 0.000 0.524 45 T N -3.366 111.107 114.554 -0.135 0.000 3.086 45 T HA 0.012 4.212 4.350 -0.250 0.000 0.250 45 T C 0.521 175.207 174.700 -0.023 0.000 1.074 45 T CA -0.155 61.907 62.100 -0.062 0.000 0.988 45 T CB -0.602 68.168 68.868 -0.162 0.000 0.988 45 T HN 0.460 nan 8.240 nan 0.000 0.530 46 H N 2.600 121.624 119.070 -0.077 0.000 2.848 46 H HA 0.182 4.589 4.556 -0.248 0.000 0.341 46 H C -1.899 173.412 175.328 -0.028 0.000 1.060 46 H CA -1.634 54.369 56.048 -0.075 0.000 1.444 46 H CB 1.794 31.497 29.762 -0.098 0.000 1.446 46 H HN 0.002 nan 8.280 nan 0.000 0.583 47 P HA -0.109 nan 4.420 nan 0.000 0.219 47 P C 0.626 178.038 177.300 0.187 0.000 1.146 47 P CA 1.242 64.387 63.100 0.074 0.000 0.808 47 P CB 0.355 32.048 31.700 -0.012 0.000 0.779 48 D N -2.166 118.470 120.400 0.392 0.000 2.340 48 D HA 0.146 4.636 4.640 -0.250 0.000 0.217 48 D C 1.183 177.546 176.300 0.104 0.000 1.081 48 D CA 0.410 54.543 54.000 0.223 0.000 0.842 48 D CB -0.001 40.950 40.800 0.252 0.000 0.934 48 D HN 0.126 nan 8.370 nan 0.000 0.511 49 L N -0.457 120.843 121.223 0.127 0.000 3.128 49 L HA 0.097 4.287 4.340 -0.250 0.000 0.277 49 L C 1.308 178.235 176.870 0.095 0.000 1.171 49 L CA 0.020 54.903 54.840 0.071 0.000 1.008 49 L CB 0.576 42.657 42.059 0.036 0.000 1.442 49 L HN -0.136 nan 8.230 nan 0.000 0.584 50 D N 0.458 120.923 120.400 0.108 0.000 2.264 50 D HA -0.120 4.370 4.640 -0.250 0.000 0.208 50 D C 1.681 178.025 176.300 0.074 0.000 0.966 50 D CA 1.284 55.347 54.000 0.105 0.000 0.864 50 D CB -0.212 40.645 40.800 0.094 0.000 0.933 50 D HN 0.200 nan 8.370 nan 0.000 0.499 51 G N -0.810 108.022 108.800 0.054 0.000 3.088 51 G HA2 0.002 3.812 3.960 -0.250 0.000 0.217 51 G HA3 0.002 3.812 3.960 -0.250 0.000 0.217 51 G C 1.457 176.373 174.900 0.027 0.000 1.159 51 G CA -0.230 44.890 45.100 0.033 0.000 0.760 51 G HN 0.038 nan 8.290 nan 0.000 0.550 52 K N -0.276 120.147 120.400 0.037 0.000 2.424 52 K HA 0.225 4.396 4.320 -0.250 0.000 0.198 52 K C 0.477 177.101 176.600 0.039 0.000 1.190 52 K CA 0.116 56.421 56.287 0.029 0.000 0.935 52 K CB 0.824 33.339 32.500 0.025 0.000 1.087 52 K HN 0.116 nan 8.250 nan 0.000 0.524 53 V N 3.387 123.338 119.914 0.062 0.000 2.432 53 V HA 0.285 4.255 4.120 -0.250 0.000 0.271 53 V C 0.330 176.445 176.094 0.035 0.000 1.046 53 V CA -0.440 61.903 62.300 0.072 0.000 0.945 53 V CB 0.859 32.763 31.823 0.134 0.000 0.992 53 V HN 0.027 nan 8.190 nan 0.000 0.471 54 I N 5.038 125.622 120.570 0.025 0.000 2.377 54 I HA 0.356 4.376 4.170 -0.250 0.000 0.293 54 I C 0.399 176.516 176.117 0.001 0.000 0.987 54 I CA -0.522 60.777 61.300 -0.002 0.000 1.185 54 I CB 1.391 39.401 38.000 0.017 0.000 1.341 54 I HN 0.500 nan 8.210 nan 0.000 0.455 55 K N 4.605 124.965 120.400 -0.067 0.000 2.349 55 K HA 0.377 4.547 4.320 -0.250 0.000 0.288 55 K C 0.334 176.991 176.600 0.095 0.000 1.058 55 K CA -0.195 56.060 56.287 -0.054 0.000 0.953 55 K CB 1.003 33.382 32.500 -0.203 0.000 0.997 55 K HN 0.825 nan 8.250 nan 0.000 0.477 56 G N 1.684 110.584 108.800 0.166 0.000 2.795 56 G HA2 0.162 3.972 3.960 -0.250 0.000 0.267 56 G HA3 0.162 3.972 3.960 -0.250 0.000 0.267 56 G C -1.329 173.652 174.900 0.136 0.000 1.362 56 G CA -0.453 44.855 45.100 0.347 0.000 1.048 56 G HN 0.504 nan 8.290 nan 0.000 0.547 57 Y N 0.165 120.270 120.300 -0.325 0.000 2.326 57 Y HA 0.339 4.739 4.550 -0.250 0.000 0.333 57 Y C -0.061 175.477 175.900 -0.604 0.000 1.240 57 Y CA -0.232 57.415 58.100 -0.756 0.000 1.365 57 Y CB 1.330 38.885 38.460 -1.509 0.000 1.289 57 Y HN 0.340 nan 8.280 nan 0.000 0.548 58 D N 4.184 123.878 120.400 -1.175 0.000 2.412 58 D HA 0.097 4.587 4.640 -0.250 0.000 0.224 58 D C -0.292 175.476 176.300 -0.887 0.000 1.093 58 D CA -0.128 53.458 54.000 -0.692 0.000 0.850 58 D CB 0.108 40.602 40.800 -0.510 0.000 1.046 58 D HN 0.497 nan 8.370 nan 0.000 0.507 59 F N 2.275 122.102 119.950 -0.205 0.000 2.615 59 F HA -0.018 4.359 4.527 -0.250 0.000 0.297 59 F C 2.196 177.961 175.800 -0.059 0.000 1.124 59 F CA -0.009 57.974 58.000 -0.030 0.000 1.451 59 F CB 0.182 39.207 39.000 0.042 0.000 1.103 59 F HN 0.290 nan 8.300 nan 0.000 0.569 60 V N -0.377 119.563 119.914 0.043 0.000 2.283 60 V HA -0.208 3.762 4.120 -0.250 0.000 0.243 60 V C 1.446 177.520 176.094 -0.034 0.000 1.039 60 V CA 1.870 64.180 62.300 0.017 0.000 1.016 60 V CB -0.251 31.574 31.823 0.003 0.000 0.650 60 V HN 0.166 nan 8.190 nan 0.000 0.449 61 D N -0.817 119.520 120.400 -0.106 0.000 2.369 61 D HA 0.108 4.599 4.640 -0.250 0.000 0.211 61 D C 0.278 176.480 176.300 -0.163 0.000 1.077 61 D CA 0.046 53.978 54.000 -0.113 0.000 0.842 61 D CB -0.044 40.692 40.800 -0.108 0.000 0.947 61 D HN 0.332 nan 8.370 nan 0.000 0.509 62 N N 2.278 120.827 118.700 -0.251 0.000 2.756 62 N HA -0.157 4.433 4.740 -0.250 0.000 0.248 62 N C -0.887 174.366 175.510 -0.429 0.000 1.062 62 N CA 1.201 54.078 53.050 -0.288 0.000 0.696 62 N CB -0.933 37.528 38.487 -0.044 0.000 0.946 62 N HN 0.488 nan 8.380 nan 0.000 0.548 63 D N -2.078 117.857 120.400 -0.775 0.000 2.732 63 D HA 0.387 4.877 4.640 -0.250 0.000 0.292 63 D C -0.038 175.688 176.300 -0.956 0.000 1.135 63 D CA -0.639 52.996 54.000 -0.608 0.000 1.071 63 D CB -0.011 40.632 40.800 -0.262 0.000 1.457 63 D HN 0.020 nan 8.370 nan 0.000 0.547 64 Y N -1.335 118.781 120.300 -0.307 0.000 2.658 64 Y HA 0.267 4.667 4.550 -0.250 0.000 0.276 64 Y C -0.277 175.528 175.900 -0.159 0.000 1.167 64 Y CA -0.518 57.458 58.100 -0.207 0.000 1.230 64 Y CB 0.759 39.186 38.460 -0.056 0.000 1.144 64 Y HN 0.328 nan 8.280 nan 0.000 0.529 65 D N 1.462 121.813 120.400 -0.082 0.000 2.438 65 D HA 0.215 4.705 4.640 -0.250 0.000 0.257 65 D C -2.640 173.657 176.300 -0.006 0.000 1.148 65 D CA -2.518 51.488 54.000 0.010 0.000 0.902 65 D CB 1.371 42.200 40.800 0.049 0.000 1.062 65 D HN -0.072 nan 8.370 nan 0.000 0.518 66 P HA 0.147 nan 4.420 nan 0.000 0.228 66 P C -0.082 177.316 177.300 0.163 0.000 1.764 66 P CA -0.538 62.591 63.100 0.048 0.000 0.929 66 P CB -0.298 31.427 31.700 0.042 0.000 1.675 67 M N 1.413 121.123 119.600 0.184 0.000 2.239 67 M HA 0.190 4.520 4.480 -0.250 0.000 0.348 67 M C -0.221 176.089 176.300 0.017 0.000 1.239 67 M CA -0.067 55.277 55.300 0.074 0.000 1.114 67 M CB -0.352 32.245 32.600 -0.005 0.000 1.641 67 M HN -0.194 nan 8.290 nan 0.000 0.453 68 D N 3.642 124.036 120.400 -0.010 0.000 2.264 68 D HA 0.254 4.745 4.640 -0.250 0.000 0.250 68 D C 0.154 176.446 176.300 -0.015 0.000 1.113 68 D CA 0.106 54.109 54.000 0.004 0.000 0.871 68 D CB 0.575 41.383 40.800 0.013 0.000 1.167 68 D HN 0.766 nan 8.370 nan 0.000 0.447 69 L N 3.394 124.616 121.223 -0.002 0.000 2.701 69 L HA 0.177 4.367 4.340 -0.250 0.000 0.238 69 L C 1.856 178.728 176.870 0.003 0.000 1.106 69 L CA -0.229 54.606 54.840 -0.008 0.000 0.898 69 L CB -0.046 42.007 42.059 -0.010 0.000 1.188 69 L HN 0.475 nan 8.230 nan 0.000 0.508 70 N N 0.592 119.303 118.700 0.019 0.000 2.176 70 N HA -0.108 4.482 4.740 -0.250 0.000 0.187 70 N C 0.665 176.198 175.510 0.038 0.000 1.043 70 N CA 1.262 54.330 53.050 0.031 0.000 0.851 70 N CB 0.503 39.019 38.487 0.048 0.000 1.018 70 N HN 0.249 nan 8.380 nan 0.000 0.436 71 N N -1.855 116.878 118.700 0.055 0.000 2.558 71 N HA -0.151 4.440 4.740 -0.250 0.000 0.142 71 N C 0.878 176.441 175.510 0.087 0.000 1.651 71 N CA 0.483 53.566 53.050 0.056 0.000 3.134 71 N CB -1.494 37.019 38.487 0.043 0.000 1.462 71 N HN 0.384 nan 8.380 nan 0.000 1.091 72 H N 0.851 119.934 119.070 0.021 0.000 2.290 72 H HA -0.027 4.380 4.556 -0.249 0.000 0.298 72 H C 1.882 177.251 175.328 0.068 0.000 1.087 72 H CA 2.496 58.562 56.048 0.030 0.000 1.291 72 H CB -0.293 29.476 29.762 0.011 0.000 1.369 72 H HN 0.361 nan 8.280 nan 0.000 0.492 73 G N -0.897 107.972 108.800 0.114 0.000 2.443 73 G HA2 -0.199 3.611 3.960 -0.250 0.000 0.219 73 G HA3 -0.199 3.611 3.960 -0.250 0.000 0.219 73 G C 1.716 176.626 174.900 0.016 0.000 1.131 73 G CA 1.086 46.226 45.100 0.067 0.000 0.775 73 G HN 0.409 nan 8.290 nan 0.000 0.547 74 T N -0.501 114.061 114.554 0.014 0.000 2.857 74 T HA -0.059 4.142 4.350 -0.250 0.000 0.266 74 T C 2.002 176.666 174.700 -0.060 0.000 1.048 74 T CA 0.969 63.055 62.100 -0.024 0.000 1.139 74 T CB -0.279 68.572 68.868 -0.028 0.000 0.874 74 T HN 0.370 nan 8.240 nan 0.000 0.455 75 H N 0.658 119.650 119.070 -0.129 0.000 2.363 75 H HA 0.047 4.452 4.556 -0.251 0.000 0.301 75 H C 2.219 177.457 175.328 -0.149 0.000 1.074 75 H CA 1.135 57.100 56.048 -0.139 0.000 1.354 75 H CB -0.194 29.485 29.762 -0.138 0.000 1.397 75 H HN 0.144 nan 8.280 nan 0.000 0.516 76 V N 1.153 121.036 119.914 -0.052 0.000 2.427 76 V HA -0.216 3.755 4.120 -0.250 0.000 0.248 76 V C 2.958 179.011 176.094 -0.069 0.000 1.051 76 V CA 1.454 63.710 62.300 -0.072 0.000 1.048 76 V CB -1.022 30.740 31.823 -0.102 0.000 0.666 76 V HN 0.530 nan 8.190 nan 0.000 0.456 77 A N 0.404 123.190 122.820 -0.058 0.000 1.930 77 A HA -0.045 4.125 4.320 -0.250 0.000 0.217 77 A C 2.403 179.943 177.584 -0.072 0.000 1.175 77 A CA 1.776 53.789 52.037 -0.041 0.000 0.627 77 A CB -1.096 17.895 19.000 -0.014 0.000 0.815 77 A HN 0.516 nan 8.150 nan 0.000 0.443 78 G N 0.037 108.761 108.800 -0.127 0.000 2.422 78 G HA2 -0.165 3.645 3.960 -0.250 0.000 0.218 78 G HA3 -0.165 3.645 3.960 -0.250 0.000 0.218 78 G C 1.510 176.328 174.900 -0.137 0.000 1.146 78 G CA 1.098 46.110 45.100 -0.147 0.000 0.769 78 G HN 0.475 nan 8.290 nan 0.000 0.547 79 I N 1.228 121.684 120.570 -0.190 0.000 2.252 79 I HA -0.139 3.881 4.170 -0.250 0.000 0.245 79 I C 3.246 179.251 176.117 -0.186 0.000 1.102 79 I CA 0.971 62.128 61.300 -0.238 0.000 1.385 79 I CB -0.145 37.653 38.000 -0.337 0.000 1.064 79 I HN 0.245 nan 8.210 nan 0.000 0.414 80 A N 0.406 123.158 122.820 -0.114 0.000 1.897 80 A HA 0.245 4.416 4.320 -0.250 0.000 0.215 80 A C 1.571 179.160 177.584 0.007 0.000 1.181 80 A CA 1.586 53.598 52.037 -0.041 0.000 0.620 80 A CB -0.249 18.744 19.000 -0.013 0.000 0.821 80 A HN 0.440 nan 8.150 nan 0.000 0.443 81 A N -1.701 121.116 122.820 -0.005 0.000 3.367 81 A HA 0.617 4.787 4.320 -0.250 0.000 0.208 81 A C 0.221 177.800 177.584 -0.008 0.000 1.043 81 A CA 0.239 52.280 52.037 0.007 0.000 1.079 81 A CB -0.758 18.252 19.000 0.016 0.000 1.314 81 A HN 1.273 nan 8.150 nan 0.000 0.668 82 A N 0.249 123.058 122.820 -0.019 0.000 2.406 82 A HA 0.526 4.696 4.320 -0.250 0.000 0.243 82 A C 0.333 177.908 177.584 -0.016 0.000 1.082 82 A CA -0.110 51.915 52.037 -0.020 0.000 0.786 82 A CB 0.015 19.004 19.000 -0.019 0.000 1.029 82 A HN 0.619 nan 8.150 nan 0.000 0.495 83 E N 0.769 120.967 120.200 -0.004 0.000 2.415 83 E HA 0.189 4.390 4.350 -0.250 0.000 0.260 83 E C -0.417 176.163 176.600 -0.034 0.000 1.016 83 E CA 0.587 56.981 56.400 -0.010 0.000 0.924 83 E CB 0.290 29.997 29.700 0.013 0.000 0.961 83 E HN 0.556 nan 8.360 nan 0.000 0.459 84 T N 3.627 118.145 114.554 -0.060 0.000 2.855 84 T HA 0.192 4.392 4.350 -0.250 0.000 0.281 84 T C 0.439 175.093 174.700 -0.077 0.000 1.007 84 T CA -0.793 61.241 62.100 -0.111 0.000 1.009 84 T CB 0.925 69.694 68.868 -0.166 0.000 0.983 84 T HN 0.689 nan 8.240 nan 0.000 0.455 85 N N 2.064 120.667 118.700 -0.163 0.000 2.780 85 N HA -0.170 4.420 4.740 -0.250 0.000 0.248 85 N C 0.201 175.666 175.510 -0.075 0.000 1.102 85 N CA 0.544 53.507 53.050 -0.144 0.000 0.697 85 N CB -0.548 37.941 38.487 0.003 0.000 1.028 85 N HN 0.774 nan 8.380 nan 0.000 0.554 86 N N 0.023 118.674 118.700 -0.081 0.000 2.204 86 N HA 0.231 4.821 4.740 -0.250 0.000 0.219 86 N C 0.626 176.098 175.510 -0.063 0.000 1.151 86 N CA 0.707 53.726 53.050 -0.052 0.000 0.867 86 N CB 0.308 38.778 38.487 -0.028 0.000 1.043 86 N HN 0.441 nan 8.380 nan 0.000 0.516 87 A N -1.032 121.732 122.820 -0.094 0.000 2.826 87 A HA -0.154 4.016 4.320 -0.250 0.000 0.274 87 A C -0.129 177.379 177.584 -0.127 0.000 1.443 87 A CA 1.296 53.269 52.037 -0.106 0.000 0.833 87 A CB -2.484 16.469 19.000 -0.079 0.000 1.023 87 A HN 0.424 nan 8.150 nan 0.000 0.600 88 T N -1.519 112.956 114.554 -0.132 0.000 3.032 88 T HA 0.675 4.875 4.350 -0.250 0.000 0.312 88 T C 1.291 175.890 174.700 -0.168 0.000 1.078 88 T CA 0.572 62.593 62.100 -0.131 0.000 1.028 88 T CB 1.448 70.306 68.868 -0.015 0.000 1.091 88 T HN 2.248 nan 8.240 nan 0.000 0.457 89 G N 3.365 111.937 108.800 -0.380 0.000 2.672 89 G HA2 -0.281 3.529 3.960 -0.250 0.000 0.332 89 G HA3 -0.281 3.529 3.960 -0.250 0.000 0.332 89 G C 0.083 174.802 174.900 -0.302 0.000 1.213 89 G CA 1.033 45.772 45.100 -0.603 0.000 0.980 89 G HN 1.266 nan 8.290 nan 0.000 0.548 90 I N -1.703 118.833 120.570 -0.056 0.000 3.067 90 I HA 0.879 4.899 4.170 -0.250 0.000 0.312 90 I C 0.177 176.311 176.117 0.030 0.000 1.073 90 I CA -0.859 60.469 61.300 0.046 0.000 1.016 90 I CB 2.137 40.187 38.000 0.082 0.000 1.227 90 I HN 1.186 nan 8.210 nan 0.000 0.456 91 A N 1.722 124.594 122.820 0.087 0.000 2.301 91 A HA 0.774 4.944 4.320 -0.250 0.000 0.312 91 A C 0.206 177.848 177.584 0.097 0.000 1.182 91 A CA -0.152 51.887 52.037 0.003 0.000 0.826 91 A CB 0.449 19.404 19.000 -0.075 0.000 1.134 91 A HN 1.069 nan 8.150 nan 0.000 0.501 92 G N 0.557 109.381 108.800 0.039 0.000 2.477 92 G HA2 0.447 4.257 3.960 -0.250 0.000 0.304 92 G HA3 0.447 4.257 3.960 -0.250 0.000 0.304 92 G C 0.762 175.802 174.900 0.234 0.000 1.175 92 G CA -0.616 44.531 45.100 0.077 0.000 0.907 92 G HN 0.590 nan 8.290 nan 0.000 0.509 93 M N 0.396 120.136 119.600 0.234 0.000 2.319 93 M HA 0.058 4.388 4.480 -0.250 0.000 0.265 93 M C 1.344 177.911 176.300 0.445 0.000 1.068 93 M CA 0.785 56.318 55.300 0.389 0.000 1.118 93 M CB -0.310 32.409 32.600 0.198 0.000 1.395 93 M HN 0.518 nan 8.290 nan 0.000 0.435 94 A N 0.479 123.440 122.820 0.235 0.000 2.536 94 A HA 0.505 4.675 4.320 -0.250 0.000 0.329 94 A C -1.945 175.667 177.584 0.047 0.000 1.321 94 A CA -1.248 50.890 52.037 0.170 0.000 0.804 94 A CB 0.315 19.381 19.000 0.110 0.000 1.126 94 A HN 0.059 nan 8.150 nan 0.000 0.480 95 P HA -0.141 nan 4.420 nan 0.000 0.217 95 P C 0.882 178.118 177.300 -0.106 0.000 1.148 95 P CA 1.396 64.402 63.100 -0.155 0.000 0.828 95 P CB 0.336 31.818 31.700 -0.362 0.000 0.783 96 N N -2.371 116.274 118.700 -0.091 0.000 2.388 96 N HA 0.019 4.610 4.740 -0.250 0.000 0.176 96 N C 0.250 175.739 175.510 -0.034 0.000 1.062 96 N CA 0.588 53.596 53.050 -0.069 0.000 0.895 96 N CB -0.610 37.828 38.487 -0.083 0.000 1.018 96 N HN 0.099 nan 8.380 nan 0.000 0.456 97 T N 2.083 116.629 114.554 -0.015 0.000 2.916 97 T HA 0.165 4.365 4.350 -0.250 0.000 0.303 97 T C 0.858 175.561 174.700 0.005 0.000 1.025 97 T CA -0.011 62.089 62.100 0.001 0.000 1.142 97 T CB 1.179 70.058 68.868 0.019 0.000 0.947 97 T HN 0.015 nan 8.240 nan 0.000 0.544 98 R N 1.630 122.134 120.500 0.007 0.000 2.583 98 R HA 0.571 4.761 4.340 -0.250 0.000 0.268 98 R C -0.154 176.160 176.300 0.024 0.000 1.101 98 R CA -0.591 55.517 56.100 0.013 0.000 1.180 98 R CB 0.611 30.917 30.300 0.010 0.000 1.128 98 R HN 0.547 nan 8.270 nan 0.000 0.568 99 I N 1.882 122.472 120.570 0.033 0.000 2.406 99 I HA 0.193 4.213 4.170 -0.250 0.000 0.290 99 I C -1.000 175.152 176.117 0.058 0.000 0.999 99 I CA -0.886 60.441 61.300 0.046 0.000 1.124 99 I CB 1.862 39.890 38.000 0.047 0.000 1.289 99 I HN 0.248 nan 8.210 nan 0.000 0.441 100 L N 7.227 128.493 121.223 0.072 0.000 2.259 100 L HA 0.617 4.807 4.340 -0.250 0.000 0.288 100 L C 0.213 177.160 176.870 0.128 0.000 1.051 100 L CA -0.114 54.784 54.840 0.097 0.000 0.824 100 L CB 0.832 42.950 42.059 0.098 0.000 1.206 100 L HN 0.672 nan 8.230 nan 0.000 0.429 101 A N 5.553 128.450 122.820 0.129 0.000 2.347 101 A HA 0.602 4.772 4.320 -0.250 0.000 0.287 101 A C -0.633 177.050 177.584 0.166 0.000 1.199 101 A CA -0.341 51.779 52.037 0.139 0.000 0.851 101 A CB 0.055 19.141 19.000 0.143 0.000 1.118 101 A HN 0.539 nan 8.150 nan 0.000 0.525 102 V N 4.115 124.139 119.914 0.183 0.000 2.443 102 V HA 0.387 4.357 4.120 -0.250 0.000 0.293 102 V C 0.287 176.489 176.094 0.181 0.000 1.021 102 V CA -0.630 61.804 62.300 0.223 0.000 0.848 102 V CB 1.375 33.407 31.823 0.348 0.000 0.998 102 V HN 0.954 nan 8.190 nan 0.000 0.424 103 R N 3.655 124.231 120.500 0.125 0.000 2.202 103 R HA 0.655 4.845 4.340 -0.250 0.000 0.334 103 R C 0.482 176.874 176.300 0.154 0.000 1.036 103 R CA 0.413 56.572 56.100 0.098 0.000 0.878 103 R CB 1.085 31.396 30.300 0.018 0.000 1.067 103 R HN 0.860 nan 8.270 nan 0.000 0.457 104 A N 5.787 128.688 122.820 0.136 0.000 2.653 104 A HA 0.280 4.450 4.320 -0.250 0.000 0.248 104 A C -0.345 177.281 177.584 0.071 0.000 1.211 104 A CA -0.334 51.779 52.037 0.127 0.000 0.991 104 A CB 0.601 19.658 19.000 0.095 0.000 1.252 104 A HN 0.546 nan 8.150 nan 0.000 0.593 105 L N 0.630 121.890 121.223 0.061 0.000 2.329 105 L HA 0.588 4.778 4.340 -0.250 0.000 0.279 105 L C 0.619 177.504 176.870 0.025 0.000 1.014 105 L CA -0.255 54.606 54.840 0.035 0.000 0.814 105 L CB 1.429 43.508 42.059 0.032 0.000 1.257 105 L HN 0.390 nan 8.230 nan 0.000 0.424 106 D N 1.283 121.689 120.400 0.010 0.000 2.376 106 D HA 0.396 4.886 4.640 -0.250 0.000 0.281 106 D C 1.497 177.795 176.300 -0.002 0.000 1.215 106 D CA 0.558 54.560 54.000 0.004 0.000 1.062 106 D CB 0.220 41.020 40.800 0.001 0.000 1.124 106 D HN 0.667 nan 8.370 nan 0.000 0.550 107 R N -1.653 118.844 120.500 -0.005 0.000 2.139 107 R HA 0.008 4.198 4.340 -0.250 0.000 0.243 107 R C 2.056 178.348 176.300 -0.013 0.000 1.145 107 R CA 2.588 58.684 56.100 -0.007 0.000 0.976 107 R CB -2.025 28.271 30.300 -0.007 0.000 0.866 107 R HN 1.103 nan 8.270 nan 0.000 0.449 108 N N -0.729 117.958 118.700 -0.021 0.000 2.238 108 N HA 0.403 4.993 4.740 -0.250 0.000 0.222 108 N C 1.495 176.968 175.510 -0.063 0.000 1.133 108 N CA 0.810 53.840 53.050 -0.034 0.000 0.854 108 N CB 0.220 38.690 38.487 -0.028 0.000 1.041 108 N HN 1.346 nan 8.380 nan 0.000 0.510 109 G N -1.022 107.740 108.800 -0.064 0.000 2.147 109 G HA2 -0.110 3.701 3.960 -0.250 0.000 0.244 109 G HA3 -0.110 3.701 3.960 -0.250 0.000 0.244 109 G C 0.083 174.925 174.900 -0.096 0.000 1.005 109 G CA 0.598 45.626 45.100 -0.119 0.000 0.713 109 G HN 1.127 nan 8.290 nan 0.000 0.515 110 S N -1.169 114.503 115.700 -0.048 0.000 2.541 110 S HA 0.873 5.193 4.470 -0.250 0.000 0.280 110 S C 0.300 174.894 174.600 -0.009 0.000 1.112 110 S CA 0.555 58.738 58.200 -0.028 0.000 0.925 110 S CB 1.773 64.958 63.200 -0.026 0.000 1.067 110 S HN 1.591 nan 8.310 nan 0.000 0.479 111 G N 0.938 109.738 108.800 -0.001 0.000 2.798 111 G HA2 0.654 4.464 3.960 -0.250 0.000 0.286 111 G HA3 0.654 4.464 3.960 -0.250 0.000 0.286 111 G C -0.429 174.472 174.900 0.002 0.000 1.389 111 G CA -0.410 44.693 45.100 0.005 0.000 0.894 111 G HN 0.855 nan 8.290 nan 0.000 0.488 112 T N -1.003 113.552 114.554 0.003 0.000 2.882 112 T HA 0.344 4.545 4.350 -0.250 0.000 0.287 112 T C 1.563 176.255 174.700 -0.014 0.000 1.014 112 T CA -0.668 61.431 62.100 -0.003 0.000 1.049 112 T CB 1.234 70.102 68.868 -0.000 0.000 1.001 112 T HN 0.270 nan 8.240 nan 0.000 0.525 113 L N 1.089 122.303 121.223 -0.016 0.000 2.042 113 L HA -0.128 4.063 4.340 -0.250 0.000 0.210 113 L C 3.043 179.884 176.870 -0.049 0.000 1.076 113 L CA 1.392 56.216 54.840 -0.027 0.000 0.749 113 L CB -0.700 41.348 42.059 -0.019 0.000 0.893 113 L HN 0.804 nan 8.230 nan 0.000 0.432 114 S N -0.410 115.264 115.700 -0.043 0.000 2.368 114 S HA -0.186 4.134 4.470 -0.250 0.000 0.225 114 S C 1.472 176.014 174.600 -0.098 0.000 1.030 114 S CA 1.400 59.564 58.200 -0.059 0.000 0.999 114 S CB -0.231 62.950 63.200 -0.032 0.000 0.844 114 S HN 0.443 nan 8.310 nan 0.000 0.459 115 D N 1.269 121.626 120.400 -0.071 0.000 2.117 115 D HA 0.043 4.533 4.640 -0.250 0.000 0.198 115 D C 1.806 177.989 176.300 -0.196 0.000 0.982 115 D CA 0.720 54.664 54.000 -0.094 0.000 0.828 115 D CB -0.283 40.529 40.800 0.020 0.000 0.967 115 D HN 0.350 nan 8.370 nan 0.000 0.464 116 I N 0.802 121.301 120.570 -0.117 0.000 2.315 116 I HA -0.189 3.831 4.170 -0.250 0.000 0.248 116 I C 2.376 178.400 176.117 -0.155 0.000 1.117 116 I CA 0.795 62.029 61.300 -0.110 0.000 1.404 116 I CB -0.161 37.806 38.000 -0.054 0.000 1.071 116 I HN -0.079 nan 8.210 nan 0.000 0.419 117 A N 0.486 123.212 122.820 -0.157 0.000 1.898 117 A HA -0.217 3.953 4.320 -0.250 0.000 0.216 117 A C 1.955 179.408 177.584 -0.218 0.000 1.181 117 A CA 1.904 53.848 52.037 -0.156 0.000 0.620 117 A CB -0.501 18.424 19.000 -0.125 0.000 0.819 117 A HN 0.302 nan 8.150 nan 0.000 0.442 118 D N -0.023 120.173 120.400 -0.340 0.000 2.144 118 D HA -0.006 4.484 4.640 -0.250 0.000 0.200 118 D C 2.209 178.043 176.300 -0.777 0.000 0.978 118 D CA 1.394 55.076 54.000 -0.530 0.000 0.833 118 D CB -0.335 40.063 40.800 -0.669 0.000 0.961 118 D HN 0.406 nan 8.370 nan 0.000 0.470 119 A N 0.474 122.791 122.820 -0.838 0.000 1.930 119 A HA -0.105 4.065 4.320 -0.250 0.000 0.217 119 A C 2.340 179.919 177.584 -0.008 0.000 1.175 119 A CA 0.758 52.545 52.037 -0.417 0.000 0.627 119 A CB -0.572 18.326 19.000 -0.169 0.000 0.815 119 A HN 0.190 nan 8.150 nan 0.000 0.443 120 I N -0.557 119.981 120.570 -0.053 0.000 2.252 120 I HA -0.220 3.801 4.170 -0.250 0.000 0.245 120 I C 2.230 178.405 176.117 0.097 0.000 1.102 120 I CA 1.209 62.528 61.300 0.030 0.000 1.385 120 I CB -0.263 37.732 38.000 -0.008 0.000 1.064 120 I HN 0.277 nan 8.210 nan 0.000 0.414 121 I N -0.305 120.298 120.570 0.056 0.000 2.286 121 I HA -0.331 3.690 4.170 -0.250 0.000 0.248 121 I C 2.574 178.811 176.117 0.200 0.000 1.115 121 I CA 1.466 62.834 61.300 0.113 0.000 1.392 121 I CB -0.416 37.503 38.000 -0.135 0.000 1.065 121 I HN 0.220 nan 8.210 nan 0.000 0.418 122 Y N 1.622 121.963 120.300 0.067 0.000 2.200 122 Y HA -0.225 4.174 4.550 -0.250 0.000 0.290 122 Y C 2.473 178.466 175.900 0.155 0.000 1.137 122 Y CA 1.349 59.544 58.100 0.157 0.000 1.163 122 Y CB -0.316 38.342 38.460 0.329 0.000 0.988 122 Y HN 0.099 nan 8.280 nan 0.000 0.518 123 A N 0.414 123.316 122.820 0.138 0.000 1.930 123 A HA -0.044 4.126 4.320 -0.250 0.000 0.217 123 A C 2.374 179.954 177.584 -0.006 0.000 1.175 123 A CA 1.639 53.701 52.037 0.042 0.000 0.627 123 A CB -1.380 17.697 19.000 0.128 0.000 0.815 123 A HN 0.591 nan 8.150 nan 0.000 0.443 124 A N -0.246 122.608 122.820 0.057 0.000 1.968 124 A HA -0.108 4.063 4.320 -0.250 0.000 0.217 124 A C 1.697 179.280 177.584 -0.002 0.000 1.169 124 A CA 1.729 53.785 52.037 0.031 0.000 0.638 124 A CB -0.411 18.644 19.000 0.091 0.000 0.812 124 A HN 0.410 nan 8.150 nan 0.000 0.446 125 D N -0.236 120.187 120.400 0.038 0.000 2.224 125 D HA -0.012 4.478 4.640 -0.250 0.000 0.205 125 D C 1.797 178.037 176.300 -0.100 0.000 0.965 125 D CA 1.183 55.187 54.000 0.006 0.000 0.852 125 D CB -0.099 40.736 40.800 0.058 0.000 0.947 125 D HN 0.346 nan 8.370 nan 0.000 0.494 126 S N -0.740 114.841 115.700 -0.199 0.000 2.603 126 S HA 0.203 4.523 4.470 -0.250 0.000 0.220 126 S C 1.536 176.070 174.600 -0.111 0.000 0.967 126 S CA 0.570 58.645 58.200 -0.208 0.000 0.920 126 S CB 0.381 63.381 63.200 -0.333 0.000 0.773 126 S HN 0.422 nan 8.310 nan 0.000 0.529 127 G N 1.542 110.290 108.800 -0.086 0.000 2.160 127 G HA2 -0.211 3.599 3.960 -0.250 0.000 0.251 127 G HA3 -0.211 3.599 3.960 -0.250 0.000 0.251 127 G C 0.116 174.982 174.900 -0.055 0.000 1.008 127 G CA -0.056 45.002 45.100 -0.069 0.000 0.724 127 G HN 0.853 nan 8.290 nan 0.000 0.514 128 A N -0.412 122.381 122.820 -0.045 0.000 2.484 128 A HA 0.602 4.772 4.320 -0.250 0.000 0.268 128 A C 1.219 178.790 177.584 -0.021 0.000 1.114 128 A CA 1.103 53.129 52.037 -0.019 0.000 0.780 128 A CB 0.215 19.218 19.000 0.006 0.000 1.061 128 A HN 0.463 nan 8.150 nan 0.000 0.505 129 E N 1.381 121.570 120.200 -0.019 0.000 2.106 129 E HA -0.005 4.196 4.350 -0.250 0.000 0.192 129 E C 0.084 176.681 176.600 -0.006 0.000 0.984 129 E CA 1.260 57.644 56.400 -0.027 0.000 0.806 129 E CB -0.007 29.681 29.700 -0.021 0.000 0.750 129 E HN 0.465 nan 8.360 nan 0.000 0.458 130 V N 0.933 120.858 119.914 0.019 0.000 2.709 130 V HA 0.389 4.359 4.120 -0.250 0.000 0.308 130 V C -0.518 175.610 176.094 0.056 0.000 1.062 130 V CA -0.705 61.621 62.300 0.044 0.000 0.901 130 V CB 2.073 33.925 31.823 0.049 0.000 1.003 130 V HN -0.001 nan 8.190 nan 0.000 0.425 131 I N 3.533 124.146 120.570 0.073 0.000 2.436 131 I HA 0.438 4.458 4.170 -0.250 0.000 0.289 131 I C -0.471 175.697 176.117 0.085 0.000 1.010 131 I CA -0.395 60.952 61.300 0.080 0.000 1.098 131 I CB 1.896 39.945 38.000 0.081 0.000 1.266 131 I HN 0.641 nan 8.210 nan 0.000 0.434 132 N N 6.846 125.597 118.700 0.085 0.000 2.392 132 N HA 0.625 5.215 4.740 -0.250 0.000 0.283 132 N C -1.549 174.017 175.510 0.094 0.000 1.003 132 N CA -0.406 52.698 53.050 0.090 0.000 0.892 132 N CB 1.164 39.702 38.487 0.084 0.000 1.193 132 N HN 0.464 nan 8.380 nan 0.000 0.487 133 L N 2.048 123.329 121.223 0.096 0.000 2.341 133 L HA 0.456 4.646 4.340 -0.250 0.000 0.278 133 L C -0.276 176.667 176.870 0.122 0.000 1.005 133 L CA -0.796 54.100 54.840 0.093 0.000 0.818 133 L CB 1.995 44.091 42.059 0.062 0.000 1.259 133 L HN 0.518 nan 8.230 nan 0.000 0.418 134 S N 4.429 120.211 115.700 0.137 0.000 3.158 134 S HA 0.441 4.761 4.470 -0.250 0.000 0.215 134 S C 0.049 174.715 174.600 0.110 0.000 1.359 134 S CA -0.527 57.774 58.200 0.168 0.000 0.974 134 S CB -0.271 63.093 63.200 0.273 0.000 1.336 134 S HN 0.337 nan 8.310 nan 0.000 0.488 135 L N 1.093 122.383 121.223 0.113 0.000 2.418 135 L HA 0.361 4.551 4.340 -0.250 0.000 0.265 135 L C 1.798 178.726 176.870 0.096 0.000 1.143 135 L CA -0.469 54.429 54.840 0.096 0.000 0.809 135 L CB 0.459 42.591 42.059 0.122 0.000 1.124 135 L HN 0.597 nan 8.230 nan 0.000 0.456 136 G N 0.407 109.249 108.800 0.070 0.000 2.421 136 G HA2 -0.146 3.664 3.960 -0.250 0.000 0.217 136 G HA3 -0.146 3.664 3.960 -0.250 0.000 0.217 136 G C 0.955 175.907 174.900 0.088 0.000 1.143 136 G CA 1.028 46.165 45.100 0.061 0.000 0.784 136 G HN 0.845 nan 8.290 nan 0.000 0.541 137 C N -2.894 116.463 119.300 0.094 0.000 4.154 137 C HA 0.426 4.736 4.460 -0.250 0.000 0.359 137 C C 0.472 175.522 174.990 0.101 0.000 1.702 137 C CA -0.119 58.958 59.018 0.098 0.000 1.900 137 C CB 0.372 28.131 27.740 0.032 0.000 3.051 137 C HN 0.361 nan 8.230 nan 0.000 0.670 138 D N 0.301 120.785 120.400 0.141 0.000 2.870 138 D HA -0.176 4.314 4.640 -0.250 0.000 0.228 138 D C -0.218 176.109 176.300 0.045 0.000 1.147 138 D CA 0.643 54.762 54.000 0.198 0.000 0.757 138 D CB -1.662 39.333 40.800 0.326 0.000 1.091 138 D HN 0.738 nan 8.370 nan 0.000 0.429 139 C N 1.534 120.839 119.300 0.010 0.000 2.585 139 C HA 0.175 4.485 4.460 -0.250 0.000 0.406 139 C C 0.775 175.694 174.990 -0.119 0.000 1.312 139 C CA -0.763 58.194 59.018 -0.102 0.000 1.924 139 C CB 0.077 27.785 27.740 -0.052 0.000 2.578 139 C HN 0.320 nan 8.230 nan 0.000 0.580 140 H N 2.902 121.723 119.070 -0.416 0.000 2.803 140 H HA 0.301 4.707 4.556 -0.250 0.000 0.330 140 H C 0.194 175.401 175.328 -0.202 0.000 1.057 140 H CA 0.949 56.623 56.048 -0.624 0.000 1.458 140 H CB 0.874 30.273 29.762 -0.605 0.000 1.470 140 H HN 0.847 nan 8.280 nan 0.000 0.560 141 T N 0.847 115.204 114.554 -0.329 0.000 2.900 141 T HA 0.158 4.359 4.350 -0.250 0.000 0.303 141 T C 0.977 175.578 174.700 -0.164 0.000 1.142 141 T CA -0.713 61.330 62.100 -0.096 0.000 1.007 141 T CB 1.478 70.350 68.868 0.007 0.000 1.156 141 T HN 0.445 nan 8.240 nan 0.000 0.490 142 T N 0.858 115.391 114.554 -0.034 0.000 2.867 142 T HA -0.072 4.129 4.350 -0.250 0.000 0.268 142 T C 2.045 176.745 174.700 0.000 0.000 1.057 142 T CA 1.923 64.029 62.100 0.010 0.000 1.136 142 T CB -0.440 68.456 68.868 0.047 0.000 0.874 142 T HN 0.849 nan 8.240 nan 0.000 0.466 143 T N 1.209 115.756 114.554 -0.011 0.000 2.904 143 T HA 0.122 4.322 4.350 -0.250 0.000 0.267 143 T C 1.800 176.473 174.700 -0.046 0.000 1.059 143 T CA 0.552 62.637 62.100 -0.025 0.000 1.137 143 T CB -0.278 68.571 68.868 -0.031 0.000 0.879 143 T HN 0.238 nan 8.240 nan 0.000 0.467 144 L N 0.542 121.736 121.223 -0.048 0.000 2.209 144 L HA 0.099 4.289 4.340 -0.250 0.000 0.207 144 L C 2.621 179.367 176.870 -0.208 0.000 1.094 144 L CA 1.308 56.061 54.840 -0.146 0.000 0.790 144 L CB -0.477 41.463 42.059 -0.199 0.000 0.932 144 L HN 0.359 nan 8.230 nan 0.000 0.447 145 E N 0.855 121.038 120.200 -0.028 0.000 2.106 145 E HA -0.206 3.995 4.350 -0.250 0.000 0.192 145 E C 1.829 178.455 176.600 0.044 0.000 0.984 145 E CA 1.377 57.816 56.400 0.066 0.000 0.806 145 E CB 0.095 29.860 29.700 0.110 0.000 0.750 145 E HN 0.304 nan 8.360 nan 0.000 0.458 146 N N 0.086 118.803 118.700 0.028 0.000 2.270 146 N HA -0.038 4.552 4.740 -0.250 0.000 0.181 146 N C 1.471 177.014 175.510 0.054 0.000 1.016 146 N CA 1.314 54.392 53.050 0.046 0.000 0.870 146 N CB -0.419 38.082 38.487 0.024 0.000 0.979 146 N HN 0.313 nan 8.380 nan 0.000 0.431 147 A N 0.509 123.329 122.820 0.000 0.000 1.897 147 A HA -0.016 4.154 4.320 -0.250 0.000 0.215 147 A C 2.443 180.075 177.584 0.080 0.000 1.181 147 A CA 0.999 53.043 52.037 0.012 0.000 0.620 147 A CB -0.712 18.251 19.000 -0.061 0.000 0.821 147 A HN 0.078 nan 8.150 nan 0.000 0.443 148 V N 1.031 120.944 119.914 -0.001 0.000 2.343 148 V HA -0.224 3.746 4.120 -0.250 0.000 0.247 148 V C 2.179 178.354 176.094 0.134 0.000 1.051 148 V CA 2.148 64.455 62.300 0.013 0.000 1.036 148 V CB -0.880 30.852 31.823 -0.152 0.000 0.654 148 V HN 0.541 nan 8.190 nan 0.000 0.451 149 N N -0.966 117.816 118.700 0.136 0.000 2.331 149 N HA -0.136 4.454 4.740 -0.250 0.000 0.180 149 N C 1.633 177.284 175.510 0.234 0.000 1.019 149 N CA 1.179 54.346 53.050 0.195 0.000 0.881 149 N CB -0.374 38.201 38.487 0.146 0.000 0.972 149 N HN 0.674 nan 8.380 nan 0.000 0.435 150 Y N 1.326 121.678 120.300 0.088 0.000 2.200 150 Y HA -0.039 4.362 4.550 -0.250 0.000 0.290 150 Y C 2.197 178.137 175.900 0.067 0.000 1.137 150 Y CA 1.650 59.788 58.100 0.064 0.000 1.163 150 Y CB -0.345 38.133 38.460 0.031 0.000 0.988 150 Y HN 0.047 nan 8.280 nan 0.000 0.518 151 A N 0.632 123.544 122.820 0.153 0.000 1.969 151 A HA -0.191 3.979 4.320 -0.250 0.000 0.218 151 A C 2.250 179.862 177.584 0.046 0.000 1.169 151 A CA 1.279 53.351 52.037 0.059 0.000 0.635 151 A CB -1.571 17.509 19.000 0.134 0.000 0.810 151 A HN 0.862 nan 8.150 nan 0.000 0.445 152 W N 1.066 122.346 121.300 -0.033 0.000 2.381 152 W HA -0.135 4.374 4.660 -0.252 0.000 0.301 152 W C 1.126 177.615 176.519 -0.050 0.000 1.205 152 W CA 1.591 58.921 57.345 -0.025 0.000 1.285 152 W CB -0.239 29.224 29.460 0.006 0.000 1.133 152 W HN 0.362 nan 8.180 nan 0.000 0.521 153 N N 0.772 119.486 118.700 0.024 0.000 2.453 153 N HA -0.106 4.484 4.740 -0.250 0.000 0.183 153 N C 1.249 176.633 175.510 -0.210 0.000 1.041 153 N CA 1.161 54.159 53.050 -0.086 0.000 0.900 153 N CB -0.378 38.107 38.487 -0.002 0.000 0.961 153 N HN 0.270 nan 8.380 nan 0.000 0.443 154 K N -0.655 119.584 120.400 -0.269 0.000 2.404 154 K HA 0.187 4.358 4.320 -0.250 0.000 0.194 154 K C 0.613 177.070 176.600 -0.240 0.000 1.023 154 K CA 0.295 56.417 56.287 -0.274 0.000 1.094 154 K CB 0.624 32.912 32.500 -0.353 0.000 0.841 154 K HN 0.179 nan 8.250 nan 0.000 0.523 155 G N 0.839 109.457 108.800 -0.305 0.000 2.179 155 G HA2 -0.209 3.602 3.960 -0.250 0.000 0.220 155 G HA3 -0.209 3.602 3.960 -0.250 0.000 0.220 155 G C 0.019 174.738 174.900 -0.302 0.000 0.990 155 G CA -0.188 44.711 45.100 -0.334 0.000 0.646 155 G HN 0.237 nan 8.290 nan 0.000 0.517 156 S N -0.450 115.119 115.700 -0.218 0.000 2.601 156 S HA 0.620 4.940 4.470 -0.250 0.000 0.271 156 S C 0.420 174.989 174.600 -0.052 0.000 1.305 156 S CA -0.417 57.722 58.200 -0.102 0.000 1.022 156 S CB 2.408 65.601 63.200 -0.012 0.000 0.940 156 S HN 0.618 nan 8.310 nan 0.000 0.525 157 V N 2.887 122.824 119.914 0.038 0.000 2.407 157 V HA 0.350 4.320 4.120 -0.250 0.000 0.278 157 V C -0.312 175.903 176.094 0.202 0.000 1.037 157 V CA -0.493 61.922 62.300 0.192 0.000 0.900 157 V CB 1.422 33.322 31.823 0.128 0.000 0.983 157 V HN 0.668 nan 8.190 nan 0.000 0.459 158 V N 6.089 126.164 119.914 0.269 0.000 2.384 158 V HA 0.516 4.487 4.120 -0.250 0.000 0.287 158 V C -0.227 175.949 176.094 0.138 0.000 1.020 158 V CA -0.502 61.900 62.300 0.168 0.000 0.850 158 V CB 1.788 33.699 31.823 0.147 0.000 0.987 158 V HN 0.596 nan 8.190 nan 0.000 0.436 159 V N 3.698 123.682 119.914 0.116 0.000 2.604 159 V HA 0.954 4.925 4.120 -0.250 0.000 0.305 159 V C 0.155 176.317 176.094 0.114 0.000 1.043 159 V CA -0.374 61.994 62.300 0.115 0.000 0.888 159 V CB 1.737 33.625 31.823 0.108 0.000 0.995 159 V HN 1.042 nan 8.190 nan 0.000 0.429 160 A N 2.943 125.843 122.820 0.133 0.000 2.556 160 A HA 0.952 5.122 4.320 -0.250 0.000 0.294 160 A C -0.254 177.433 177.584 0.172 0.000 1.091 160 A CA -0.322 51.803 52.037 0.146 0.000 0.704 160 A CB 1.643 20.731 19.000 0.148 0.000 1.300 160 A HN 1.461 nan 8.150 nan 0.000 0.406 161 A N 0.305 123.231 122.820 0.178 0.000 2.440 161 A HA 0.543 4.714 4.320 -0.250 0.000 0.251 161 A C 1.274 179.001 177.584 0.238 0.000 1.089 161 A CA 0.345 52.500 52.037 0.195 0.000 0.779 161 A CB 0.067 19.185 19.000 0.197 0.000 1.022 161 A HN 2.149 nan 8.150 nan 0.000 0.492 162 A N 2.045 125.014 122.820 0.248 0.000 2.066 162 A HA 0.458 4.629 4.320 -0.250 0.000 0.218 162 A C 1.452 179.273 177.584 0.394 0.000 1.157 162 A CA 1.454 53.703 52.037 0.354 0.000 0.670 162 A CB -0.903 18.190 19.000 0.156 0.000 0.804 162 A HN 2.839 nan 8.150 nan 0.000 0.453 163 G N -1.181 107.788 108.800 0.282 0.000 2.629 163 G HA2 0.001 3.811 3.960 -0.250 0.000 0.686 163 G HA3 0.001 3.811 3.960 -0.250 0.000 0.686 163 G C -1.083 173.968 174.900 0.252 0.000 1.232 163 G CA -0.405 44.839 45.100 0.240 0.000 0.803 163 G HN 0.389 nan 8.290 nan 0.000 0.638 164 N N 0.290 119.123 118.700 0.221 0.000 2.495 164 N HA 0.517 5.107 4.740 -0.250 0.000 0.280 164 N C 0.841 176.482 175.510 0.218 0.000 1.168 164 N CA -0.182 53.026 53.050 0.265 0.000 0.978 164 N CB 0.788 39.419 38.487 0.239 0.000 1.191 164 N HN 0.957 nan 8.380 nan 0.000 0.497 176 Y N 0.793 121.173 120.300 0.133 0.000 2.553 176 Y HA 0.503 4.903 4.550 -0.251 0.000 0.347 176 Y C 1.454 177.387 175.900 0.054 0.000 1.019 176 Y CA -0.934 57.246 58.100 0.133 0.000 1.032 176 Y CB 1.419 39.912 38.460 0.055 0.000 1.284 176 Y HN 0.899 nan 8.280 nan 0.000 0.466 177 E N 0.206 120.498 120.200 0.154 0.000 2.208 177 E HA -0.138 4.062 4.350 -0.250 0.000 0.193 177 E C -0.312 176.208 176.600 -0.133 0.000 0.988 177 E CA 1.422 57.829 56.400 0.012 0.000 0.828 177 E CB 0.018 29.706 29.700 -0.019 0.000 0.763 177 E HN 0.610 nan 8.360 nan 0.000 0.478 178 N N 0.761 119.358 118.700 -0.171 0.000 2.275 178 N HA 0.165 4.756 4.740 -0.250 0.000 0.236 178 N C -0.963 174.426 175.510 -0.202 0.000 1.154 178 N CA -0.020 52.754 53.050 -0.460 0.000 0.866 178 N CB 1.637 39.697 38.487 -0.712 0.000 1.093 178 N HN -0.046 nan 8.380 nan 0.000 0.515 179 V N 1.736 121.638 119.914 -0.019 0.000 2.448 179 V HA 0.424 4.395 4.120 -0.250 0.000 0.295 179 V C 0.330 176.487 176.094 0.104 0.000 1.025 179 V CA -0.775 61.565 62.300 0.067 0.000 0.859 179 V CB 2.288 34.190 31.823 0.131 0.000 0.988 179 V HN 0.039 nan 8.190 nan 0.000 0.431 180 I N 4.641 125.273 120.570 0.103 0.000 2.363 180 I HA 0.389 4.409 4.170 -0.250 0.000 0.292 180 I C 0.839 177.047 176.117 0.152 0.000 1.075 180 I CA 0.180 61.551 61.300 0.118 0.000 1.333 180 I CB 0.943 39.002 38.000 0.098 0.000 1.415 180 I HN 0.702 nan 8.210 nan 0.000 0.502 181 A N 7.163 130.095 122.820 0.186 0.000 2.328 181 A HA 0.633 4.804 4.320 -0.250 0.000 0.284 181 A C -0.312 177.348 177.584 0.128 0.000 1.160 181 A CA -0.370 51.793 52.037 0.210 0.000 0.818 181 A CB 0.627 19.822 19.000 0.324 0.000 1.087 181 A HN 0.490 nan 8.150 nan 0.000 0.504 182 V N 2.786 122.773 119.914 0.123 0.000 2.444 182 V HA 0.637 4.607 4.120 -0.250 0.000 0.294 182 V C 0.876 177.009 176.094 0.065 0.000 1.022 182 V CA -0.126 62.220 62.300 0.077 0.000 0.850 182 V CB 1.335 33.215 31.823 0.096 0.000 0.992 182 V HN 1.140 nan 8.190 nan 0.000 0.426 183 G N 2.724 111.527 108.800 0.005 0.000 2.511 183 G HA2 0.737 4.547 3.960 -0.250 0.000 0.316 183 G HA3 0.737 4.547 3.960 -0.250 0.000 0.316 183 G C -0.463 174.438 174.900 0.001 0.000 1.210 183 G CA -0.265 44.844 45.100 0.015 0.000 0.969 183 G HN 1.080 nan 8.290 nan 0.000 0.492 184 A N -0.776 122.054 122.820 0.017 0.000 2.324 184 A HA 0.761 4.931 4.320 -0.250 0.000 0.330 184 A C 0.036 177.565 177.584 -0.092 0.000 1.165 184 A CA -0.418 51.623 52.037 0.007 0.000 0.813 184 A CB 1.349 20.441 19.000 0.153 0.000 1.197 184 A HN 1.765 nan 8.150 nan 0.000 0.484 185 V N -0.099 119.768 119.914 -0.078 0.000 3.103 185 V HA 0.795 4.766 4.120 -0.250 0.000 0.318 185 V C -0.251 175.842 176.094 -0.003 0.000 1.114 185 V CA -0.687 61.565 62.300 -0.079 0.000 1.020 185 V CB 1.602 33.365 31.823 -0.100 0.000 1.085 185 V HN 0.956 nan 8.190 nan 0.000 0.446 186 D N 0.083 120.477 120.400 -0.009 0.000 2.496 186 D HA 0.190 4.680 4.640 -0.250 0.000 0.283 186 D C 0.996 177.237 176.300 -0.099 0.000 1.214 186 D CA -0.219 53.780 54.000 -0.001 0.000 1.089 186 D CB 0.348 41.132 40.800 -0.025 0.000 1.141 186 D HN 0.576 nan 8.370 nan 0.000 0.580 187 Q N -1.772 117.714 119.800 -0.523 0.000 2.291 187 Q HA -0.103 4.087 4.340 -0.250 0.000 0.206 187 Q C 0.533 176.075 176.000 -0.763 0.000 0.976 187 Q CA 1.082 56.284 55.803 -1.001 0.000 0.875 187 Q CB -0.109 27.746 28.738 -1.472 0.000 0.927 187 Q HN 0.537 nan 8.270 nan 0.000 0.450 188 Y N -1.047 119.172 120.300 -0.136 0.000 2.607 188 Y HA 0.127 4.531 4.550 -0.243 0.000 0.266 188 Y C -0.140 175.727 175.900 -0.055 0.000 1.178 188 Y CA -0.574 57.473 58.100 -0.089 0.000 1.226 188 Y CB 0.847 39.255 38.460 -0.087 0.000 1.144 188 Y HN -0.004 nan 8.280 nan 0.000 0.528 189 D N 0.837 121.259 120.400 0.035 0.000 3.041 189 D HA -0.225 4.265 4.640 -0.250 0.000 0.220 189 D C 0.314 176.630 176.300 0.027 0.000 1.157 189 D CA 0.722 54.734 54.000 0.021 0.000 0.876 189 D CB -0.661 40.160 40.800 0.035 0.000 1.107 189 D HN 0.447 nan 8.370 nan 0.000 0.422 190 R N 0.595 121.113 120.500 0.029 0.000 2.428 190 R HA 0.446 4.637 4.340 -0.250 0.000 0.294 190 R C 0.004 176.276 176.300 -0.047 0.000 1.000 190 R CA -0.737 55.361 56.100 -0.004 0.000 0.960 190 R CB 0.794 31.094 30.300 0.001 0.000 1.076 190 R HN 0.065 nan 8.270 nan 0.000 0.475 191 L N 3.761 124.942 121.223 -0.069 0.000 2.499 191 L HA 0.193 4.383 4.340 -0.250 0.000 0.273 191 L C -0.330 176.422 176.870 -0.196 0.000 1.195 191 L CA 0.570 55.348 54.840 -0.104 0.000 0.882 191 L CB 0.702 42.713 42.059 -0.080 0.000 1.133 191 L HN 0.799 nan 8.230 nan 0.000 0.483 192 A N 3.665 126.308 122.820 -0.294 0.000 2.477 192 A HA 0.301 4.471 4.320 -0.250 0.000 0.246 192 A C 1.343 178.614 177.584 -0.522 0.000 1.078 192 A CA 0.362 52.071 52.037 -0.546 0.000 0.770 192 A CB 0.030 18.352 19.000 -1.130 0.000 1.011 192 A HN 1.082 nan 8.150 nan 0.000 0.494 193 S N 1.866 117.350 115.700 -0.361 0.000 2.400 193 S HA -0.244 4.076 4.470 -0.250 0.000 0.232 193 S C 1.306 175.887 174.600 -0.031 0.000 1.025 193 S CA 1.907 60.027 58.200 -0.133 0.000 0.993 193 S CB -0.844 62.352 63.200 -0.007 0.000 0.808 193 S HN 1.136 nan 8.310 nan 0.000 0.478 194 F N 1.842 121.843 119.950 0.084 0.000 2.710 194 F HA 0.462 4.838 4.527 -0.252 0.000 0.298 194 F C 1.060 176.941 175.800 0.134 0.000 1.137 194 F CA -0.323 57.738 58.000 0.101 0.000 1.444 194 F CB -0.911 38.139 39.000 0.084 0.000 1.111 194 F HN 0.147 nan 8.300 nan 0.000 0.580 195 S N 1.408 117.040 115.700 -0.114 0.000 2.564 195 S HA 0.162 4.482 4.470 -0.250 0.000 0.278 195 S C 0.194 174.937 174.600 0.237 0.000 1.333 195 S CA -0.699 57.551 58.200 0.083 0.000 1.048 195 S CB 0.053 63.215 63.200 -0.063 0.000 0.900 195 S HN 0.287 nan 8.310 nan 0.000 0.505 196 N N 2.145 120.986 118.700 0.236 0.000 2.482 196 N HA 0.398 4.988 4.740 -0.250 0.000 0.260 196 N C -0.675 174.924 175.510 0.149 0.000 1.236 196 N CA 0.120 53.294 53.050 0.207 0.000 0.938 196 N CB 0.560 39.235 38.487 0.314 0.000 1.128 196 N HN 0.703 nan 8.380 nan 0.000 0.448 197 Y N -2.371 117.955 120.300 0.043 0.000 2.689 197 Y HA 0.808 5.209 4.550 -0.250 0.000 0.333 197 Y C 0.148 175.927 175.900 -0.201 0.000 1.190 197 Y CA -1.117 56.945 58.100 -0.063 0.000 1.063 197 Y CB 0.910 39.486 38.460 0.194 0.000 1.294 197 Y HN 0.717 nan 8.280 nan 0.000 0.466 198 G N -0.518 108.221 108.800 -0.100 0.000 2.340 198 G HA2 0.252 4.062 3.960 -0.250 0.000 0.527 198 G HA3 0.252 4.062 3.960 -0.250 0.000 0.527 198 G C 0.110 174.822 174.900 -0.313 0.000 1.381 198 G CA -0.227 44.762 45.100 -0.185 0.000 1.001 198 G HN 1.508 nan 8.290 nan 0.000 0.626 199 T N -1.770 112.698 114.554 -0.145 0.000 3.118 199 T HA -0.005 4.196 4.350 -0.250 0.000 0.260 199 T C 1.819 176.496 174.700 -0.038 0.000 1.139 199 T CA 1.938 63.972 62.100 -0.108 0.000 1.085 199 T CB -0.386 68.431 68.868 -0.085 0.000 0.934 199 T HN 1.116 nan 8.240 nan 0.000 0.518 200 W N 1.254 122.558 121.300 0.007 0.000 2.678 200 W HA 0.313 4.827 4.660 -0.244 0.000 0.256 200 W C -0.524 176.041 176.519 0.076 0.000 1.280 200 W CA -0.561 56.798 57.345 0.023 0.000 1.345 200 W CB -0.722 28.736 29.460 -0.002 0.000 1.118 200 W HN -0.027 nan 8.180 nan 0.000 0.629 201 V N 4.478 124.049 119.914 -0.572 0.000 2.405 201 V HA -0.057 3.913 4.120 -0.250 0.000 0.264 201 V C 1.335 177.404 176.094 -0.042 0.000 1.048 201 V CA 0.086 62.144 62.300 -0.405 0.000 0.966 201 V CB 0.839 32.353 31.823 -0.515 0.000 1.015 201 V HN 0.010 nan 8.190 nan 0.000 0.477 202 D N 3.079 123.531 120.400 0.087 0.000 2.084 202 D HA -0.050 4.441 4.640 -0.250 0.000 0.196 202 D C 0.657 177.109 176.300 0.252 0.000 0.985 202 D CA 1.659 55.797 54.000 0.229 0.000 0.826 202 D CB 0.419 41.366 40.800 0.245 0.000 0.978 202 D HN 0.549 nan 8.370 nan 0.000 0.456 203 V N -2.145 117.841 119.914 0.120 0.000 3.182 203 V HA 0.674 4.644 4.120 -0.250 0.000 0.308 203 V C -0.386 175.648 176.094 -0.101 0.000 1.240 203 V CA -1.110 61.209 62.300 0.032 0.000 1.063 203 V CB 2.123 33.965 31.823 0.031 0.000 1.076 203 V HN -0.031 nan 8.190 nan 0.000 0.446 204 V N -2.084 117.679 119.914 -0.251 0.000 3.001 204 V HA 1.115 5.085 4.120 -0.250 0.000 0.314 204 V C -0.073 175.907 176.094 -0.190 0.000 1.099 204 V CA -0.181 61.948 62.300 -0.286 0.000 0.989 204 V CB 1.111 32.591 31.823 -0.572 0.000 1.040 204 V HN 2.397 nan 8.190 nan 0.000 0.434 205 A N 2.780 125.515 122.820 -0.141 0.000 2.609 205 A HA 0.975 5.145 4.320 -0.250 0.000 0.291 205 A C -3.280 174.189 177.584 -0.193 0.000 1.096 205 A CA -1.830 50.112 52.037 -0.158 0.000 0.684 205 A CB 1.706 20.652 19.000 -0.089 0.000 1.282 205 A HN 0.697 nan 8.150 nan 0.000 0.412 206 P HA 0.283 nan 4.420 nan 0.000 0.263 206 P C 0.618 177.819 177.300 -0.165 0.000 1.195 206 P CA 0.986 63.915 63.100 -0.284 0.000 0.762 206 P CB 0.749 32.083 31.700 -0.610 0.000 0.799 207 G N 1.969 110.824 108.800 0.091 0.000 4.596 207 G HA2 0.246 4.056 3.960 -0.250 0.000 0.276 207 G HA3 0.246 4.056 3.960 -0.250 0.000 0.276 207 G C -0.649 174.479 174.900 0.381 0.000 1.013 207 G CA 0.055 45.299 45.100 0.239 0.000 0.778 207 G HN 0.380 nan 8.290 nan 0.000 0.389 208 V N 1.422 121.562 119.914 0.376 0.000 2.409 208 V HA 0.379 4.349 4.120 -0.250 0.000 0.291 208 V C -0.320 175.984 176.094 0.350 0.000 1.020 208 V CA -0.742 61.791 62.300 0.389 0.000 0.848 208 V CB 1.489 33.496 31.823 0.308 0.000 0.990 208 V HN 0.332 nan 8.190 nan 0.000 0.430 209 D N 2.854 123.411 120.400 0.263 0.000 2.699 209 D HA -0.148 4.342 4.640 -0.250 0.000 0.239 209 D C -0.134 176.475 176.300 0.515 0.000 1.136 209 D CA 0.656 54.811 54.000 0.257 0.000 0.668 209 D CB -0.454 40.360 40.800 0.023 0.000 1.060 209 D HN 0.259 nan 8.370 nan 0.000 0.429 210 I N 0.852 121.686 120.570 0.440 0.000 2.352 210 I HA 0.150 4.171 4.170 -0.250 0.000 0.290 210 I C 1.070 177.413 176.117 0.377 0.000 1.036 210 I CA -0.437 61.089 61.300 0.376 0.000 1.336 210 I CB 1.240 39.426 38.000 0.312 0.000 1.407 210 I HN -0.130 nan 8.210 nan 0.000 0.497 211 V N 7.083 127.108 119.914 0.184 0.000 2.530 211 V HA 0.463 4.434 4.120 -0.250 0.000 0.282 211 V C 0.294 176.309 176.094 -0.131 0.000 1.048 211 V CA 0.597 62.829 62.300 -0.113 0.000 0.997 211 V CB 1.382 32.964 31.823 -0.403 0.000 0.987 211 V HN 0.956 nan 8.190 nan 0.000 0.477 212 S N 3.445 119.005 115.700 -0.234 0.000 2.672 212 S HA 0.585 4.906 4.470 -0.250 0.000 0.271 212 S C -0.423 174.074 174.600 -0.171 0.000 1.171 212 S CA -0.047 57.908 58.200 -0.410 0.000 0.817 212 S CB 1.973 64.520 63.200 -1.089 0.000 1.150 212 S HN 1.122 nan 8.310 nan 0.000 0.478 213 T N 1.307 115.730 114.554 -0.218 0.000 2.919 213 T HA 0.595 4.795 4.350 -0.250 0.000 0.302 213 T C 0.374 174.934 174.700 -0.232 0.000 1.031 213 T CA -0.286 61.588 62.100 -0.377 0.000 1.127 213 T CB -0.326 68.128 68.868 -0.690 0.000 0.952 213 T HN 0.719 nan 8.240 nan 0.000 0.540 214 I N -1.183 119.289 120.570 -0.163 0.000 3.322 214 I HA 0.686 4.706 4.170 -0.250 0.000 0.313 214 I C 0.318 176.439 176.117 0.007 0.000 1.129 214 I CA -1.525 59.758 61.300 -0.028 0.000 0.963 214 I CB 1.649 39.664 38.000 0.026 0.000 1.273 214 I HN 0.724 nan 8.210 nan 0.000 0.473 215 T N -0.740 113.819 114.554 0.008 0.000 2.932 215 T HA 0.408 4.608 4.350 -0.250 0.000 0.312 215 T C 0.925 175.607 174.700 -0.031 0.000 1.071 215 T CA 0.263 62.361 62.100 -0.003 0.000 1.128 215 T CB 0.530 69.382 68.868 -0.025 0.000 0.984 215 T HN 2.039 nan 8.240 nan 0.000 0.549 216 G N 2.371 111.129 108.800 -0.070 0.000 2.225 216 G HA2 -0.345 3.465 3.960 -0.250 0.000 0.264 216 G HA3 -0.345 3.465 3.960 -0.250 0.000 0.264 216 G C 0.292 175.084 174.900 -0.181 0.000 1.060 216 G CA 0.328 45.360 45.100 -0.113 0.000 0.833 216 G HN 1.600 nan 8.290 nan 0.000 0.498 217 N N -1.936 116.548 118.700 -0.360 0.000 2.754 217 N HA -0.210 4.380 4.740 -0.250 0.000 0.248 217 N C 0.562 175.868 175.510 -0.340 0.000 1.093 217 N CA 1.435 54.121 53.050 -0.606 0.000 0.699 217 N CB -0.307 37.944 38.487 -0.393 0.000 1.016 217 N HN 0.864 nan 8.380 nan 0.000 0.552 218 R N -0.491 119.869 120.500 -0.232 0.000 2.939 218 R HA 0.623 4.813 4.340 -0.250 0.000 0.254 218 R C -1.231 174.846 176.300 -0.372 0.000 1.123 218 R CA -0.440 55.559 56.100 -0.169 0.000 1.020 218 R CB 0.980 31.248 30.300 -0.054 0.000 1.206 218 R HN 0.092 nan 8.270 nan 0.000 0.491 219 Y N -0.799 119.535 120.300 0.056 0.000 2.524 219 Y HA 0.732 5.133 4.550 -0.248 0.000 0.347 219 Y C -0.391 175.444 175.900 -0.108 0.000 1.005 219 Y CA -0.808 57.275 58.100 -0.029 0.000 1.025 219 Y CB 2.620 41.037 38.460 -0.071 0.000 1.275 219 Y HN 0.715 nan 8.280 nan 0.000 0.460 220 A N 0.974 123.819 122.820 0.042 0.000 2.609 220 A HA 0.719 4.889 4.320 -0.250 0.000 0.291 220 A C -2.271 175.340 177.584 0.046 0.000 1.096 220 A CA -0.841 51.198 52.037 0.004 0.000 0.684 220 A CB 0.829 19.875 19.000 0.076 0.000 1.282 220 A HN 0.680 nan 8.150 nan 0.000 0.412 221 Y N 0.400 120.769 120.300 0.115 0.000 2.301 221 Y HA 0.654 5.051 4.550 -0.256 0.000 0.325 221 Y C 0.725 176.650 175.900 0.041 0.000 1.203 221 Y CA 0.424 58.605 58.100 0.136 0.000 1.255 221 Y CB 1.302 39.809 38.460 0.078 0.000 1.232 221 Y HN 0.581 nan 8.280 nan 0.000 0.501 222 M N 1.303 121.007 119.600 0.173 0.000 2.520 222 M HA 0.401 4.731 4.480 -0.250 0.000 0.283 222 M C -1.223 175.086 176.300 0.015 0.000 1.237 222 M CA -0.567 54.671 55.300 -0.103 0.000 0.885 222 M CB 2.628 34.860 32.600 -0.613 0.000 1.727 222 M HN 0.468 nan 8.290 nan 0.000 0.468 223 S N 0.223 115.874 115.700 -0.081 0.000 2.536 223 S HA 0.992 5.312 4.470 -0.250 0.000 0.298 223 S C -0.419 173.985 174.600 -0.327 0.000 1.083 223 S CA -0.609 57.515 58.200 -0.126 0.000 0.995 223 S CB 2.218 65.287 63.200 -0.220 0.000 1.058 223 S HN 1.001 nan 8.310 nan 0.000 0.488 224 G N 0.349 109.026 108.800 -0.205 0.000 2.347 224 G HA2 0.285 4.095 3.960 -0.250 0.000 0.303 224 G HA3 0.285 4.095 3.960 -0.250 0.000 0.303 224 G C 0.286 175.371 174.900 0.309 0.000 1.481 224 G CA -0.021 45.024 45.100 -0.091 0.000 0.914 224 G HN 0.692 nan 8.290 nan 0.000 0.638 225 T N -2.062 112.702 114.554 0.351 0.000 3.035 225 T HA 0.003 4.203 4.350 -0.250 0.000 0.268 225 T C 2.423 177.263 174.700 0.232 0.000 1.109 225 T CA 2.126 64.404 62.100 0.298 0.000 1.119 225 T CB -0.188 68.844 68.868 0.273 0.000 0.900 225 T HN 1.486 nan 8.240 nan 0.000 0.503 226 S N 0.354 116.190 115.700 0.227 0.000 2.522 226 S HA 0.136 4.456 4.470 -0.250 0.000 0.227 226 S C 1.704 176.409 174.600 0.175 0.000 0.986 226 S CA 0.109 58.448 58.200 0.230 0.000 0.929 226 S CB -0.459 62.961 63.200 0.366 0.000 0.769 226 S HN 0.320 nan 8.310 nan 0.000 0.529 227 M N 1.331 121.044 119.600 0.189 0.000 2.486 227 M HA 0.466 4.796 4.480 -0.250 0.000 0.264 227 M C 2.259 178.736 176.300 0.295 0.000 1.125 227 M CA 0.845 56.273 55.300 0.213 0.000 1.144 227 M CB -0.511 32.233 32.600 0.240 0.000 1.353 227 M HN 0.449 nan 8.290 nan 0.000 0.466 228 A N -1.245 121.731 122.820 0.261 0.000 1.898 228 A HA -0.081 4.090 4.320 -0.250 0.000 0.214 228 A C 2.277 180.000 177.584 0.232 0.000 1.183 228 A CA 1.737 53.919 52.037 0.242 0.000 0.622 228 A CB -1.059 18.026 19.000 0.142 0.000 0.824 228 A HN 0.396 nan 8.150 nan 0.000 0.444 229 S N 0.223 116.033 115.700 0.183 0.000 2.372 229 S HA -0.124 4.196 4.470 -0.250 0.000 0.227 229 S C -0.179 174.499 174.600 0.130 0.000 1.044 229 S CA 1.920 60.210 58.200 0.150 0.000 1.050 229 S CB -0.800 62.487 63.200 0.147 0.000 0.901 229 S HN 0.509 nan 8.310 nan 0.000 0.447 230 P HA -0.024 nan 4.420 nan 0.000 0.226 230 P C 0.453 177.755 177.300 0.004 0.000 1.153 230 P CA 1.152 64.271 63.100 0.031 0.000 0.777 230 P CB -0.259 31.420 31.700 -0.036 0.000 0.794 231 H N -0.461 118.638 119.070 0.049 0.000 2.357 231 H HA -0.047 4.364 4.556 -0.242 0.000 0.301 231 H C 1.975 177.330 175.328 0.045 0.000 1.082 231 H CA 1.236 57.309 56.048 0.040 0.000 1.342 231 H CB -0.640 29.128 29.762 0.010 0.000 1.389 231 H HN -0.123 nan 8.280 nan 0.000 0.511 232 V N 0.440 120.455 119.914 0.168 0.000 2.548 232 V HA -0.169 3.801 4.120 -0.250 0.000 0.249 232 V C 2.461 178.611 176.094 0.093 0.000 1.055 232 V CA 1.390 63.755 62.300 0.108 0.000 1.065 232 V CB -0.786 31.092 31.823 0.092 0.000 0.681 232 V HN 0.541 nan 8.190 nan 0.000 0.462 233 A N 0.792 123.667 122.820 0.091 0.000 1.929 233 A HA 0.007 4.177 4.320 -0.250 0.000 0.216 233 A C 2.402 180.030 177.584 0.073 0.000 1.176 233 A CA 1.670 53.754 52.037 0.078 0.000 0.628 233 A CB -1.044 17.999 19.000 0.071 0.000 0.816 233 A HN 0.495 nan 8.150 nan 0.000 0.444 234 G N -0.412 108.434 108.800 0.077 0.000 2.418 234 G HA2 -0.162 3.648 3.960 -0.250 0.000 0.217 234 G HA3 -0.162 3.648 3.960 -0.250 0.000 0.217 234 G C 1.499 176.469 174.900 0.117 0.000 1.158 234 G CA 0.910 46.067 45.100 0.095 0.000 0.771 234 G HN 0.377 nan 8.290 nan 0.000 0.545 235 L N 0.882 122.171 121.223 0.109 0.000 2.093 235 L HA 0.049 4.239 4.340 -0.250 0.000 0.208 235 L C 3.042 179.956 176.870 0.072 0.000 1.085 235 L CA 1.866 56.763 54.840 0.094 0.000 0.755 235 L CB -0.757 41.348 42.059 0.076 0.000 0.904 235 L HN 0.321 nan 8.230 nan 0.000 0.435 236 A N -0.263 122.597 122.820 0.066 0.000 1.930 236 A HA -0.105 4.065 4.320 -0.250 0.000 0.217 236 A C 2.420 180.033 177.584 0.050 0.000 1.175 236 A CA 1.528 53.598 52.037 0.055 0.000 0.627 236 A CB -0.569 18.469 19.000 0.063 0.000 0.815 236 A HN 0.522 nan 8.150 nan 0.000 0.443 237 A N -0.355 122.500 122.820 0.059 0.000 1.968 237 A HA 0.087 4.258 4.320 -0.250 0.000 0.217 237 A C 2.100 179.719 177.584 0.057 0.000 1.169 237 A CA 1.206 53.274 52.037 0.051 0.000 0.638 237 A CB -0.478 18.555 19.000 0.055 0.000 0.812 237 A HN 0.459 nan 8.150 nan 0.000 0.446 238 L N -0.724 120.549 121.223 0.083 0.000 2.093 238 L HA -0.128 4.063 4.340 -0.250 0.000 0.208 238 L C 2.453 179.360 176.870 0.062 0.000 1.085 238 L CA 0.852 55.748 54.840 0.094 0.000 0.755 238 L CB -0.488 41.657 42.059 0.142 0.000 0.904 238 L HN 0.356 nan 8.230 nan 0.000 0.435 239 L N -0.398 120.855 121.223 0.050 0.000 2.109 239 L HA -0.122 4.068 4.340 -0.250 0.000 0.207 239 L C 2.779 179.662 176.870 0.022 0.000 1.086 239 L CA 0.947 55.807 54.840 0.033 0.000 0.760 239 L CB -0.576 41.499 42.059 0.026 0.000 0.910 239 L HN 0.217 nan 8.230 nan 0.000 0.437 240 A N -0.216 122.615 122.820 0.018 0.000 2.066 240 A HA -0.151 4.019 4.320 -0.250 0.000 0.218 240 A C 2.441 180.026 177.584 0.000 0.000 1.157 240 A CA 1.481 53.520 52.037 0.003 0.000 0.670 240 A CB -0.461 18.538 19.000 -0.001 0.000 0.804 240 A HN 0.500 nan 8.150 nan 0.000 0.453 241 S N -0.592 115.114 115.700 0.010 0.000 2.489 241 S HA -0.107 4.214 4.470 -0.250 0.000 0.228 241 S C 1.419 176.020 174.600 0.001 0.000 0.995 241 S CA 0.926 59.128 58.200 0.003 0.000 0.934 241 S CB -0.340 62.864 63.200 0.007 0.000 0.771 241 S HN 0.685 nan 8.310 nan 0.000 0.522 242 Q N 0.553 120.357 119.800 0.007 0.000 2.320 242 Q HA 0.325 4.516 4.340 -0.250 0.000 0.201 242 Q C 1.238 177.237 176.000 -0.002 0.000 0.910 242 Q CA 0.200 56.006 55.803 0.005 0.000 0.946 242 Q CB 0.063 28.809 28.738 0.013 0.000 1.062 242 Q HN 0.758 nan 8.270 nan 0.000 0.503 243 G N 1.813 110.608 108.800 -0.007 0.000 2.162 243 G HA2 -0.326 3.485 3.960 -0.250 0.000 0.260 243 G HA3 -0.326 3.485 3.960 -0.250 0.000 0.260 243 G C -0.010 174.879 174.900 -0.017 0.000 0.976 243 G CA -0.136 44.955 45.100 -0.015 0.000 0.655 243 G HN 0.273 nan 8.290 nan 0.000 0.533 244 R N 0.824 121.319 120.500 -0.009 0.000 2.491 244 R HA 0.347 4.537 4.340 -0.250 0.000 0.283 244 R C 0.972 177.254 176.300 -0.029 0.000 1.072 244 R CA 0.206 56.302 56.100 -0.006 0.000 1.048 244 R CB 0.285 30.594 30.300 0.015 0.000 0.983 244 R HN 0.653 nan 8.270 nan 0.000 0.450 245 N N 1.661 120.335 118.700 -0.044 0.000 2.322 245 N HA -0.096 4.495 4.740 -0.250 0.000 0.270 245 N C 0.708 176.149 175.510 -0.115 0.000 1.286 245 N CA -0.441 52.553 53.050 -0.092 0.000 0.948 245 N CB 0.279 38.701 38.487 -0.109 0.000 1.164 245 N HN 0.560 nan 8.380 nan 0.000 0.551 246 N N 0.219 118.775 118.700 -0.239 0.000 2.166 246 N HA -0.168 4.422 4.740 -0.250 0.000 0.186 246 N C 1.332 176.767 175.510 -0.126 0.000 1.019 246 N CA 1.419 54.274 53.050 -0.325 0.000 0.856 246 N CB -0.641 37.402 38.487 -0.740 0.000 0.993 246 N HN 0.692 nan 8.380 nan 0.000 0.426 247 I N 0.720 121.237 120.570 -0.087 0.000 2.252 247 I HA -0.163 3.857 4.170 -0.250 0.000 0.245 247 I C 2.197 178.383 176.117 0.114 0.000 1.102 247 I CA 1.207 62.606 61.300 0.165 0.000 1.385 247 I CB -0.247 37.832 38.000 0.132 0.000 1.064 247 I HN 0.159 nan 8.210 nan 0.000 0.414 248 E N 0.794 121.025 120.200 0.051 0.000 2.107 248 E HA -0.147 4.053 4.350 -0.250 0.000 0.191 248 E C 2.277 178.901 176.600 0.040 0.000 0.982 248 E CA 1.042 57.477 56.400 0.059 0.000 0.809 248 E CB 0.037 29.765 29.700 0.047 0.000 0.756 248 E HN 0.482 nan 8.360 nan 0.000 0.459 249 I N 0.706 121.292 120.570 0.026 0.000 2.286 249 I HA -0.226 3.794 4.170 -0.250 0.000 0.245 249 I C 2.679 178.801 176.117 0.009 0.000 1.104 249 I CA 0.819 62.129 61.300 0.017 0.000 1.397 249 I CB -0.114 37.900 38.000 0.022 0.000 1.072 249 I HN -0.003 nan 8.210 nan 0.000 0.417 250 R N 0.785 121.325 120.500 0.067 0.000 2.081 250 R HA -0.235 3.955 4.340 -0.250 0.000 0.235 250 R C 2.357 178.605 176.300 -0.087 0.000 1.131 250 R CA 1.716 57.847 56.100 0.051 0.000 0.960 250 R CB -0.255 30.158 30.300 0.189 0.000 0.856 250 R HN 0.376 nan 8.270 nan 0.000 0.436 251 Q N -0.223 119.531 119.800 -0.077 0.000 2.084 251 Q HA -0.153 4.037 4.340 -0.250 0.000 0.202 251 Q C 1.861 177.591 176.000 -0.449 0.000 0.978 251 Q CA 1.698 57.389 55.803 -0.186 0.000 0.844 251 Q CB -0.109 28.606 28.738 -0.038 0.000 0.898 251 Q HN 0.481 nan 8.270 nan 0.000 0.426 252 A N 0.592 123.168 122.820 -0.408 0.000 1.930 252 A HA -0.125 4.045 4.320 -0.250 0.000 0.217 252 A C 1.945 179.301 177.584 -0.380 0.000 1.175 252 A CA 1.062 52.761 52.037 -0.563 0.000 0.627 252 A CB -0.477 18.410 19.000 -0.188 0.000 0.815 252 A HN 0.463 nan 8.150 nan 0.000 0.443 253 I N -0.728 119.699 120.570 -0.238 0.000 2.286 253 I HA -0.200 3.820 4.170 -0.250 0.000 0.245 253 I C 2.487 178.475 176.117 -0.214 0.000 1.104 253 I CA 1.381 62.583 61.300 -0.163 0.000 1.397 253 I CB -0.308 37.640 38.000 -0.088 0.000 1.072 253 I HN 0.423 nan 8.210 nan 0.000 0.417 254 E N 0.193 120.184 120.200 -0.348 0.000 2.051 254 E HA -0.171 4.030 4.350 -0.250 0.000 0.189 254 E C 2.133 178.480 176.600 -0.422 0.000 0.979 254 E CA 0.671 56.724 56.400 -0.579 0.000 0.803 254 E CB -0.001 29.009 29.700 -1.150 0.000 0.761 254 E HN 0.378 nan 8.360 nan 0.000 0.451 255 Q N -0.004 119.562 119.800 -0.391 0.000 2.291 255 Q HA -0.068 4.122 4.340 -0.250 0.000 0.205 255 Q C 1.924 177.848 176.000 -0.126 0.000 0.970 255 Q CA 1.482 57.152 55.803 -0.222 0.000 0.876 255 Q CB -0.056 28.515 28.738 -0.278 0.000 0.935 255 Q HN 0.363 nan 8.270 nan 0.000 0.455 256 T N -3.335 111.112 114.554 -0.178 0.000 3.092 256 T HA 0.536 4.736 4.350 -0.250 0.000 0.258 256 T C 0.576 175.264 174.700 -0.021 0.000 1.031 256 T CA 0.065 62.124 62.100 -0.068 0.000 0.925 256 T CB 0.227 69.049 68.868 -0.077 0.000 1.036 256 T HN 0.125 nan 8.240 nan 0.000 0.544 257 A N 1.691 124.507 122.820 -0.007 0.000 2.477 257 A HA 0.375 4.545 4.320 -0.250 0.000 0.246 257 A C 0.026 177.651 177.584 0.069 0.000 1.078 257 A CA -0.416 51.644 52.037 0.038 0.000 0.770 257 A CB -0.028 19.017 19.000 0.074 0.000 1.011 257 A HN 0.422 nan 8.150 nan 0.000 0.494 258 D N 2.030 122.471 120.400 0.069 0.000 2.371 258 D HA 0.103 4.593 4.640 -0.250 0.000 0.256 258 D C 0.007 176.371 176.300 0.107 0.000 1.193 258 D CA 0.540 54.587 54.000 0.078 0.000 0.881 258 D CB 0.744 41.598 40.800 0.090 0.000 1.143 258 D HN 0.406 nan 8.370 nan 0.000 0.473 259 K N 3.340 123.806 120.400 0.111 0.000 2.243 259 K HA 0.142 4.312 4.320 -0.250 0.000 0.232 259 K C 0.686 177.371 176.600 0.143 0.000 1.237 259 K CA -0.155 56.215 56.287 0.140 0.000 1.161 259 K CB -0.317 32.245 32.500 0.104 0.000 1.505 259 K HN 0.480 nan 8.250 nan 0.000 0.271 260 I N -2.351 118.333 120.570 0.191 0.000 3.079 260 I HA 0.115 4.136 4.170 -0.250 0.000 0.295 260 I C 0.671 176.918 176.117 0.216 0.000 1.094 260 I CA -0.626 60.782 61.300 0.181 0.000 1.295 260 I CB 1.021 39.120 38.000 0.165 0.000 1.443 260 I HN 0.085 nan 8.210 nan 0.000 0.607 261 S N 2.617 118.403 115.700 0.142 0.000 2.629 261 S HA 0.346 4.666 4.470 -0.250 0.000 0.302 261 S C 0.897 175.535 174.600 0.064 0.000 1.244 261 S CA 0.651 58.896 58.200 0.075 0.000 1.098 261 S CB -0.934 62.287 63.200 0.034 0.000 0.858 261 S HN 1.485 nan 8.310 nan 0.000 0.502 262 G N 3.381 112.134 108.800 -0.078 0.000 2.284 262 G HA2 -0.200 3.610 3.960 -0.250 0.000 0.201 262 G HA3 -0.200 3.610 3.960 -0.250 0.000 0.201 262 G C 0.211 174.678 174.900 -0.721 0.000 0.998 262 G CA -0.068 44.844 45.100 -0.313 0.000 0.651 262 G HN 0.890 nan 8.290 nan 0.000 0.489 263 T N 1.429 115.734 114.554 -0.415 0.000 2.831 263 T HA 0.442 4.642 4.350 -0.250 0.000 0.291 263 T C 1.571 176.161 174.700 -0.184 0.000 0.981 263 T CA 1.964 63.940 62.100 -0.206 0.000 1.174 263 T CB 0.719 69.648 68.868 0.102 0.000 0.929 263 T HN 1.946 nan 8.240 nan 0.000 0.532 264 G N 3.000 111.677 108.800 -0.204 0.000 2.213 264 G HA2 -0.260 3.550 3.960 -0.250 0.000 0.226 264 G HA3 -0.260 3.550 3.960 -0.250 0.000 0.226 264 G C 0.769 175.544 174.900 -0.208 0.000 0.992 264 G CA 0.407 45.406 45.100 -0.169 0.000 0.632 264 G HN 0.711 nan 8.290 nan 0.000 0.511 265 T N -1.582 112.792 114.554 -0.300 0.000 3.313 265 T HA 0.247 4.447 4.350 -0.250 0.000 0.266 265 T C 1.585 175.996 174.700 -0.482 0.000 0.987 265 T CA 0.983 62.855 62.100 -0.380 0.000 1.086 265 T CB 0.139 68.742 68.868 -0.442 0.000 1.159 265 T HN 0.168 nan 8.240 nan 0.000 0.450 266 Y N 1.635 121.684 120.300 -0.419 0.000 2.517 266 Y HA 0.431 4.833 4.550 -0.247 0.000 0.281 266 Y C 0.202 175.972 175.900 -0.216 0.000 1.125 266 Y CA -0.363 57.551 58.100 -0.310 0.000 1.283 266 Y CB 0.185 38.395 38.460 -0.417 0.000 1.042 266 Y HN 0.260 nan 8.280 nan 0.000 0.547 267 F N -3.550 116.409 119.950 0.016 0.000 2.703 267 F HA 0.414 4.795 4.527 -0.244 0.000 0.308 267 F C 0.296 176.041 175.800 -0.091 0.000 1.126 267 F CA -1.904 56.056 58.000 -0.068 0.000 0.959 267 F CB 1.201 40.186 39.000 -0.025 0.000 1.297 267 F HN -0.466 nan 8.300 nan 0.000 0.441 268 K N 0.452 120.888 120.400 0.060 0.000 1.991 268 K HA -0.003 4.167 4.320 -0.250 0.000 0.207 268 K C 0.861 177.326 176.600 -0.224 0.000 1.045 268 K CA 1.826 57.999 56.287 -0.190 0.000 0.937 268 K CB -0.215 32.041 32.500 -0.407 0.000 0.720 268 K HN 0.802 nan 8.250 nan 0.000 0.438 269 Y N -0.822 119.565 120.300 0.145 0.000 2.479 269 Y HA 0.245 4.644 4.550 -0.253 0.000 0.283 269 Y C 1.196 177.182 175.900 0.143 0.000 1.109 269 Y CA 0.421 58.587 58.100 0.109 0.000 1.239 269 Y CB 1.147 39.638 38.460 0.053 0.000 1.108 269 Y HN 0.390 nan 8.280 nan 0.000 0.548 270 G N -0.177 108.822 108.800 0.331 0.000 2.278 270 G HA2 0.002 3.812 3.960 -0.250 0.000 0.265 270 G HA3 0.002 3.812 3.960 -0.250 0.000 0.265 270 G C -1.652 173.202 174.900 -0.076 0.000 1.329 270 G CA -1.110 44.116 45.100 0.210 0.000 1.017 270 G HN -0.020 nan 8.290 nan 0.000 0.472 271 R N 0.609 121.060 120.500 -0.081 0.000 2.407 271 R HA 0.552 4.742 4.340 -0.250 0.000 0.303 271 R C 0.841 177.126 176.300 -0.025 0.000 0.981 271 R CA -0.689 55.333 56.100 -0.131 0.000 0.905 271 R CB 0.662 30.888 30.300 -0.122 0.000 1.099 271 R HN 0.951 nan 8.270 nan 0.000 0.459 272 I N 1.778 122.330 120.570 -0.029 0.000 2.710 272 I HA 0.103 4.124 4.170 -0.250 0.000 0.286 272 I C -0.083 176.071 176.117 0.061 0.000 1.181 272 I CA 0.134 61.440 61.300 0.010 0.000 1.430 272 I CB 0.368 38.372 38.000 0.007 0.000 1.367 272 I HN 0.339 nan 8.210 nan 0.000 0.577 273 N N 4.377 123.123 118.700 0.076 0.000 2.531 273 N HA 0.226 4.816 4.740 -0.250 0.000 0.268 273 N C 0.098 175.669 175.510 0.101 0.000 1.023 273 N CA -0.368 52.772 53.050 0.151 0.000 0.896 273 N CB 1.882 40.430 38.487 0.102 0.000 1.233 273 N HN 0.792 nan 8.380 nan 0.000 0.512 274 S N 2.347 118.125 115.700 0.130 0.000 2.402 274 S HA -0.125 4.195 4.470 -0.250 0.000 0.229 274 S C 1.386 176.046 174.600 0.100 0.000 1.021 274 S CA 0.585 58.839 58.200 0.089 0.000 0.974 274 S CB -0.270 62.967 63.200 0.062 0.000 0.800 274 S HN 0.707 nan 8.310 nan 0.000 0.484 275 Y N 3.287 123.629 120.300 0.071 0.000 2.163 275 Y HA -0.084 4.315 4.550 -0.251 0.000 0.288 275 Y C 1.906 177.825 175.900 0.032 0.000 1.136 275 Y CA 1.408 59.544 58.100 0.060 0.000 1.147 275 Y CB -0.530 37.962 38.460 0.052 0.000 0.987 275 Y HN 0.176 nan 8.280 nan 0.000 0.509 276 N N 0.307 118.908 118.700 -0.164 0.000 2.331 276 N HA -0.089 4.501 4.740 -0.250 0.000 0.180 276 N C 1.867 177.312 175.510 -0.108 0.000 1.019 276 N CA 1.144 54.085 53.050 -0.182 0.000 0.881 276 N CB -0.559 37.897 38.487 -0.053 0.000 0.972 276 N HN 0.506 nan 8.380 nan 0.000 0.435 277 A N 0.695 123.468 122.820 -0.078 0.000 1.897 277 A HA -0.063 4.108 4.320 -0.250 0.000 0.215 277 A C 2.244 179.812 177.584 -0.026 0.000 1.181 277 A CA 1.545 53.547 52.037 -0.057 0.000 0.620 277 A CB -0.713 18.256 19.000 -0.052 0.000 0.821 277 A HN 0.194 nan 8.150 nan 0.000 0.443 278 V N -1.984 117.893 119.914 -0.062 0.000 3.217 278 V HA -0.021 3.950 4.120 -0.250 0.000 0.264 278 V C 1.589 177.634 176.094 -0.082 0.000 1.135 278 V CA 1.989 64.263 62.300 -0.043 0.000 1.142 278 V CB -1.277 30.545 31.823 -0.002 0.000 0.754 278 V HN 0.646 nan 8.190 nan 0.000 0.484 279 T N -4.074 110.375 114.554 -0.175 0.000 3.129 279 T HA 0.286 4.487 4.350 -0.250 0.000 0.267 279 T C 0.306 174.969 174.700 -0.061 0.000 1.018 279 T CA -0.333 61.666 62.100 -0.168 0.000 0.903 279 T CB -0.526 68.130 68.868 -0.353 0.000 1.067 279 T HN 0.541 nan 8.240 nan 0.000 0.549 280 Y N 0.000 120.227 120.300 -0.122 0.000 2.660 280 Y HA 0.000 4.400 4.550 -0.250 0.000 0.201 280 Y CA 0.000 58.053 58.100 -0.079 0.000 1.940 280 Y CB 0.000 38.422 38.460 -0.064 0.000 1.050 280 Y HN 0.000 nan 8.280 nan 0.000 0.758