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 1kkf_1_A DATA FIRST_RESID 1 DATA SEQUENCE GNNVVVLGTQ WGDEGKGKIV DLLTERAKYV VRYQGGHNAG HTLVINGEKT DATA SEQUENCE VLHLIPSGIL RENVTSIIGN GVVLSPAALM KEMKELEDRG IPVRERLLLS DATA SEQUENCE EACPLILDYH VALDNAREKA RGAKAIGTTG RGIGPAYEDK VARRGLRVGD DATA SEQUENCE LFDKETFAEK LKEVMEYHNF QLVNYYKAEA VDYQKVLDDT MAVADILTSM DATA SEQUENCE VVDVSDLLDQ ARQRGDFVMF EGAQGTLLDI DHGTYPYVTS SNTTAGGVAT DATA SEQUENCE GSGLGPRYVD YVLGILKAYS TRVGAGPFPT ELFDETGEFL CKQGNEFGAT DATA SEQUENCE TGRRRRTGWL DTVAVRRAVQ LNSLSGFCLT KLDVLDGLKE VKLCVAYRMP DATA SEQUENCE DGREVTTTPL AADDWKGVEP IYETMPGWSE STFGVKDRSG LPQAALNYIK DATA SEQUENCE RIEELTGVPI DIISTGPDRT ETMILRDPFD A 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.114 45.100 0.023 0.000 0.502 2 N N 0.034 118.788 118.700 0.089 0.000 2.188 2 N HA -0.046 4.692 4.740 -0.002 0.000 0.184 2 N C 0.232 175.912 175.510 0.283 0.000 1.018 2 N CA 0.918 54.062 53.050 0.155 0.000 0.858 2 N CB -0.033 38.607 38.487 0.254 0.000 0.989 2 N HN 0.416 nan 8.380 nan 0.000 0.426 3 N N 0.734 119.578 118.700 0.241 0.000 2.546 3 N HA 0.221 4.959 4.740 -0.002 0.000 0.238 3 N C -1.083 174.551 175.510 0.206 0.000 0.984 3 N CA -0.159 53.084 53.050 0.321 0.000 0.935 3 N CB 1.919 40.637 38.487 0.386 0.000 1.122 3 N HN -0.200 nan 8.380 nan 0.000 0.510 4 V N 2.354 122.336 119.914 0.114 0.000 2.398 4 V HA 0.386 4.505 4.120 -0.002 0.000 0.286 4 V C 0.226 176.403 176.094 0.138 0.000 1.026 4 V CA -0.781 61.484 62.300 -0.057 0.000 0.868 4 V CB 1.819 33.256 31.823 -0.645 0.000 0.982 4 V HN 0.235 nan 8.190 nan 0.000 0.443 5 V N 5.718 125.716 119.914 0.139 0.000 2.427 5 V HA 0.486 4.605 4.120 -0.002 0.000 0.286 5 V C -0.147 176.033 176.094 0.144 0.000 1.034 5 V CA -0.549 61.850 62.300 0.165 0.000 0.893 5 V CB 1.901 33.731 31.823 0.012 0.000 0.982 5 V HN 0.581 nan 8.190 nan 0.000 0.452 6 V N 6.612 126.643 119.914 0.195 0.000 2.407 6 V HA 0.621 4.739 4.120 -0.002 0.000 0.291 6 V C -0.525 175.686 176.094 0.196 0.000 1.018 6 V CA -0.358 62.038 62.300 0.161 0.000 0.842 6 V CB 1.329 33.236 31.823 0.139 0.000 0.996 6 V HN 0.774 nan 8.190 nan 0.000 0.426 7 L N 3.360 124.673 121.223 0.150 0.000 2.403 7 L HA 1.017 5.356 4.340 -0.002 0.000 0.253 7 L C 0.235 177.160 176.870 0.093 0.000 1.045 7 L CA -0.842 54.086 54.840 0.145 0.000 0.845 7 L CB 1.236 43.400 42.059 0.175 0.000 1.447 7 L HN 0.494 nan 8.230 nan 0.000 0.411 8 G N -0.974 107.866 108.800 0.066 0.000 2.333 8 G HA2 0.445 4.404 3.960 -0.002 0.000 0.290 8 G HA3 0.445 4.404 3.960 -0.002 0.000 0.290 8 G C 0.659 175.567 174.900 0.014 0.000 1.150 8 G CA 0.286 45.405 45.100 0.032 0.000 0.895 8 G HN 1.003 nan 8.290 nan 0.000 0.444 9 T N -0.112 114.459 114.554 0.028 0.000 3.113 9 T HA 0.061 4.410 4.350 -0.002 0.000 0.256 9 T C 1.214 175.843 174.700 -0.119 0.000 1.131 9 T CA 0.853 62.963 62.100 0.017 0.000 1.074 9 T CB 0.089 69.059 68.868 0.170 0.000 0.944 9 T HN 0.527 nan 8.240 nan 0.000 0.516 10 Q N -0.564 119.136 119.800 -0.167 0.000 3.081 10 Q HA 0.369 4.707 4.340 -0.002 0.000 0.214 10 Q C 0.133 175.867 176.000 -0.443 0.000 1.170 10 Q CA -0.695 54.871 55.803 -0.395 0.000 0.310 10 Q CB 0.676 29.317 28.738 -0.161 0.000 5.825 10 Q HN 0.436 nan 8.270 nan 0.000 0.316 11 W N 1.416 122.650 121.300 -0.110 0.000 2.159 11 W HA 0.482 5.141 4.660 -0.002 0.000 0.375 11 W C 0.040 176.490 176.519 -0.114 0.000 0.794 11 W CA 0.265 57.532 57.345 -0.131 0.000 2.716 11 W CB 0.424 29.747 29.460 -0.229 0.000 1.583 11 W HN 0.778 nan 8.180 nan 0.000 0.702 12 G N 1.843 110.687 108.800 0.073 0.000 2.829 12 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.628 12 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.628 12 G C 0.058 174.952 174.900 -0.010 0.000 1.412 12 G CA -0.158 44.953 45.100 0.017 0.000 0.864 12 G HN 0.234 nan 8.290 nan 0.000 0.544 13 D N -1.031 119.331 120.400 -0.063 0.000 2.945 13 D HA -0.145 4.494 4.640 -0.002 0.000 0.225 13 D C 1.165 177.419 176.300 -0.077 0.000 1.158 13 D CA 1.774 55.728 54.000 -0.077 0.000 0.805 13 D CB -0.984 39.783 40.800 -0.055 0.000 1.098 13 D HN 0.773 nan 8.370 nan 0.000 0.426 14 E N -0.268 119.890 120.200 -0.069 0.000 2.442 14 E HA 0.348 4.696 4.350 -0.002 0.000 0.195 14 E C 1.610 178.183 176.600 -0.045 0.000 1.030 14 E CA 0.766 57.131 56.400 -0.060 0.000 0.869 14 E CB 0.384 30.067 29.700 -0.028 0.000 0.857 14 E HN 0.418 nan 8.360 nan 0.000 0.505 15 G N 1.036 109.803 108.800 -0.055 0.000 2.245 15 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.130 15 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.130 15 G C 0.578 175.477 174.900 -0.002 0.000 1.040 15 G CA 0.079 45.163 45.100 -0.028 0.000 0.713 15 G HN 0.131 nan 8.290 nan 0.000 0.488 16 K N -0.084 120.298 120.400 -0.030 0.000 2.057 16 K HA 0.024 4.343 4.320 -0.002 0.000 0.206 16 K C 2.791 179.487 176.600 0.160 0.000 1.050 16 K CA 1.257 57.580 56.287 0.059 0.000 0.935 16 K CB -0.196 32.344 32.500 0.066 0.000 0.715 16 K HN 0.415 nan 8.250 nan 0.000 0.439 17 G N 2.367 111.299 108.800 0.219 0.000 2.514 17 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.217 17 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.217 17 G C 1.430 176.412 174.900 0.136 0.000 1.198 17 G CA 1.272 46.545 45.100 0.287 0.000 0.780 17 G HN 0.287 nan 8.290 nan 0.000 0.565 18 K N 0.014 120.469 120.400 0.091 0.000 2.074 18 K HA -0.105 4.213 4.320 -0.002 0.000 0.209 18 K C 2.350 178.990 176.600 0.067 0.000 1.048 18 K CA 1.392 57.719 56.287 0.067 0.000 0.926 18 K CB -0.196 32.336 32.500 0.052 0.000 0.713 18 K HN 0.270 nan 8.250 nan 0.000 0.444 19 I N 1.042 121.655 120.570 0.073 0.000 2.439 19 I HA -0.167 4.001 4.170 -0.002 0.000 0.251 19 I C 2.340 178.502 176.117 0.075 0.000 1.139 19 I CA 0.748 62.089 61.300 0.067 0.000 1.438 19 I CB -0.863 37.176 38.000 0.066 0.000 1.085 19 I HN 0.041 nan 8.210 nan 0.000 0.427 20 V N 1.379 121.350 119.914 0.096 0.000 2.270 20 V HA -0.296 3.822 4.120 -0.002 0.000 0.245 20 V C 2.379 178.527 176.094 0.089 0.000 1.043 20 V CA 2.272 64.631 62.300 0.100 0.000 1.014 20 V CB -0.763 31.126 31.823 0.110 0.000 0.645 20 V HN 0.352 nan 8.190 nan 0.000 0.447 21 D N -0.083 120.363 120.400 0.076 0.000 2.116 21 D HA -0.241 4.397 4.640 -0.002 0.000 0.193 21 D C 2.009 178.346 176.300 0.062 0.000 0.998 21 D CA 1.791 55.828 54.000 0.061 0.000 0.836 21 D CB -0.153 40.678 40.800 0.052 0.000 0.951 21 D HN 0.297 nan 8.370 nan 0.000 0.449 22 L N -0.211 121.049 121.223 0.062 0.000 1.994 22 L HA -0.086 4.253 4.340 -0.002 0.000 0.208 22 L C 1.836 178.752 176.870 0.076 0.000 1.071 22 L CA 1.509 56.383 54.840 0.057 0.000 0.745 22 L CB -0.495 41.592 42.059 0.048 0.000 0.892 22 L HN 0.151 nan 8.230 nan 0.000 0.431 23 L N -0.254 121.026 121.223 0.094 0.000 2.478 23 L HA 0.017 4.356 4.340 -0.002 0.000 0.223 23 L C 2.366 179.386 176.870 0.250 0.000 1.140 23 L CA 1.593 56.523 54.840 0.151 0.000 0.842 23 L CB -1.953 40.163 42.059 0.094 0.000 0.953 23 L HN 0.562 nan 8.230 nan 0.000 0.452 24 T N -4.114 110.546 114.554 0.176 0.000 3.160 24 T HA -0.124 4.224 4.350 -0.002 0.000 0.257 24 T C 1.552 176.303 174.700 0.085 0.000 1.147 24 T CA 0.566 62.761 62.100 0.159 0.000 1.064 24 T CB -0.186 68.748 68.868 0.110 0.000 0.949 24 T HN 0.372 nan 8.240 nan 0.000 0.526 25 E N 1.769 122.015 120.200 0.077 0.000 2.147 25 E HA -0.242 4.107 4.350 -0.002 0.000 0.199 25 E C 1.896 178.495 176.600 -0.001 0.000 1.005 25 E CA 1.151 57.571 56.400 0.033 0.000 0.810 25 E CB -0.009 29.717 29.700 0.043 0.000 0.736 25 E HN 0.582 nan 8.360 nan 0.000 0.460 26 R N -0.522 119.984 120.500 0.010 0.000 2.397 26 R HA 0.333 4.672 4.340 -0.002 0.000 0.241 26 R C 0.061 176.270 176.300 -0.151 0.000 0.914 26 R CA 0.070 56.129 56.100 -0.070 0.000 1.071 26 R CB 1.045 31.357 30.300 0.021 0.000 1.116 26 R HN -0.000 nan 8.270 nan 0.000 0.524 27 A N 1.073 123.834 122.820 -0.098 0.000 2.302 27 A HA 0.239 4.557 4.320 -0.002 0.000 0.285 27 A C 0.699 178.200 177.584 -0.139 0.000 1.105 27 A CA -0.319 51.663 52.037 -0.091 0.000 0.816 27 A CB 0.808 19.851 19.000 0.071 0.000 1.067 27 A HN -0.065 nan 8.150 nan 0.000 0.489 28 K N -0.312 119.981 120.400 -0.179 0.000 2.244 28 K HA 0.153 4.471 4.320 -0.002 0.000 0.200 28 K C -0.861 175.378 176.600 -0.602 0.000 1.052 28 K CA 1.173 57.203 56.287 -0.428 0.000 0.980 28 K CB -0.006 32.192 32.500 -0.503 0.000 0.838 28 K HN 0.709 nan 8.250 nan 0.000 0.481 29 Y N -1.180 119.103 120.300 -0.028 0.000 2.581 29 Y HA 0.467 5.016 4.550 -0.002 0.000 0.345 29 Y C -0.591 175.275 175.900 -0.058 0.000 1.036 29 Y CA -1.160 56.910 58.100 -0.050 0.000 1.042 29 Y CB 2.120 40.528 38.460 -0.087 0.000 1.289 29 Y HN -0.434 nan 8.280 nan 0.000 0.471 30 V N 2.588 122.570 119.914 0.114 0.000 2.623 30 V HA 0.632 4.751 4.120 -0.002 0.000 0.304 30 V C -1.167 174.931 176.094 0.008 0.000 1.054 30 V CA -0.827 61.496 62.300 0.040 0.000 0.882 30 V CB 1.923 33.779 31.823 0.054 0.000 1.002 30 V HN 0.550 nan 8.190 nan 0.000 0.424 31 V N 4.614 124.504 119.914 -0.039 0.000 2.656 31 V HA 0.634 4.752 4.120 -0.002 0.000 0.307 31 V C -0.229 175.986 176.094 0.202 0.000 1.051 31 V CA -0.946 61.379 62.300 0.041 0.000 0.893 31 V CB 2.207 33.993 31.823 -0.062 0.000 0.999 31 V HN 0.703 nan 8.190 nan 0.000 0.426 32 R N 2.529 123.119 120.500 0.151 0.000 2.312 32 R HA 0.388 4.727 4.340 -0.002 0.000 0.311 32 R C -0.255 176.157 176.300 0.187 0.000 1.004 32 R CA -0.281 55.868 56.100 0.082 0.000 0.902 32 R CB 1.293 31.596 30.300 0.004 0.000 1.073 32 R HN 0.945 nan 8.270 nan 0.000 0.457 33 Y N -0.484 119.916 120.300 0.166 0.000 2.471 33 Y HA 0.272 4.821 4.550 -0.002 0.000 0.249 33 Y C -0.325 175.662 175.900 0.145 0.000 1.116 33 Y CA -0.627 57.571 58.100 0.163 0.000 1.240 33 Y CB 0.646 39.212 38.460 0.177 0.000 1.251 33 Y HN 0.393 nan 8.280 nan 0.000 0.527 34 Q N -0.130 119.614 119.800 -0.095 0.000 2.633 34 Q HA 0.669 5.008 4.340 -0.002 0.000 0.289 34 Q C -0.152 175.871 176.000 0.038 0.000 0.940 34 Q CA -0.835 55.000 55.803 0.053 0.000 0.785 34 Q CB 1.319 30.100 28.738 0.071 0.000 1.467 34 Q HN 0.759 nan 8.270 nan 0.000 0.401 35 G N -1.056 107.858 108.800 0.190 0.000 2.698 35 G HA2 0.370 4.329 3.960 -0.002 0.000 0.225 35 G HA3 0.370 4.329 3.960 -0.002 0.000 0.225 35 G C -0.052 174.938 174.900 0.150 0.000 1.345 35 G CA 0.142 45.345 45.100 0.170 0.000 0.871 35 G HN 1.585 nan 8.290 nan 0.000 0.540 36 G N -2.672 106.201 108.800 0.121 0.000 3.198 36 G HA2 0.626 4.585 3.960 -0.002 0.000 0.166 36 G HA3 0.626 4.585 3.960 -0.002 0.000 0.166 36 G C 0.555 175.567 174.900 0.187 0.000 1.134 36 G CA 0.823 46.008 45.100 0.142 0.000 0.941 36 G HN 1.778 nan 8.290 nan 0.000 0.639 37 H N 1.113 120.213 119.070 0.050 0.000 2.537 37 H HA 0.144 4.698 4.556 -0.002 0.000 0.295 37 H C 1.062 176.449 175.328 0.098 0.000 1.054 37 H CA 0.449 56.548 56.048 0.085 0.000 1.156 37 H CB -0.469 29.313 29.762 0.033 0.000 1.468 37 H HN 0.387 nan 8.280 nan 0.000 0.551 38 N N 1.236 119.896 118.700 -0.065 0.000 2.376 38 N HA -0.001 4.738 4.740 -0.002 0.000 0.177 38 N C 0.869 176.432 175.510 0.089 0.000 1.024 38 N CA 0.557 53.577 53.050 -0.050 0.000 0.893 38 N CB -0.326 38.130 38.487 -0.052 0.000 0.980 38 N HN 0.340 nan 8.380 nan 0.000 0.439 39 A N -0.116 122.796 122.820 0.153 0.000 2.386 39 A HA 0.598 4.917 4.320 -0.002 0.000 0.246 39 A C 0.567 178.320 177.584 0.282 0.000 1.089 39 A CA 0.195 52.357 52.037 0.208 0.000 0.790 39 A CB -0.087 19.105 19.000 0.319 0.000 1.042 39 A HN 0.432 nan 8.150 nan 0.000 0.497 40 G N 0.783 109.699 108.800 0.195 0.000 2.770 40 G HA2 0.497 4.456 3.960 -0.002 0.000 0.298 40 G HA3 0.497 4.456 3.960 -0.002 0.000 0.298 40 G C -0.783 174.126 174.900 0.015 0.000 1.534 40 G CA -0.460 44.675 45.100 0.060 0.000 1.046 40 G HN 0.776 nan 8.290 nan 0.000 0.548 41 H N 1.571 120.564 119.070 -0.128 0.000 2.562 41 H HA 0.364 4.919 4.556 -0.002 0.000 0.314 41 H C -0.344 174.936 175.328 -0.079 0.000 1.079 41 H CA -0.142 55.864 56.048 -0.069 0.000 1.349 41 H CB 1.868 31.606 29.762 -0.041 0.000 1.432 41 H HN 0.232 nan 8.280 nan 0.000 0.479 42 T N 5.830 120.415 114.554 0.051 0.000 2.756 42 T HA 0.311 4.660 4.350 -0.002 0.000 0.290 42 T C 0.437 175.164 174.700 0.045 0.000 0.985 42 T CA -0.693 61.425 62.100 0.031 0.000 0.955 42 T CB 0.424 69.306 68.868 0.024 0.000 0.930 42 T HN 0.272 nan 8.240 nan 0.000 0.451 43 L N 3.135 124.381 121.223 0.039 0.000 2.334 43 L HA 0.817 5.155 4.340 -0.002 0.000 0.275 43 L C -0.546 176.346 176.870 0.037 0.000 1.036 43 L CA -1.203 53.662 54.840 0.041 0.000 0.807 43 L CB 1.631 43.711 42.059 0.036 0.000 1.231 43 L HN 0.283 nan 8.230 nan 0.000 0.438 44 V N 4.142 124.079 119.914 0.039 0.000 2.532 44 V HA 0.455 4.573 4.120 -0.002 0.000 0.294 44 V C -0.395 175.721 176.094 0.037 0.000 1.036 44 V CA -0.177 62.147 62.300 0.040 0.000 0.876 44 V CB 2.125 33.978 31.823 0.051 0.000 1.012 44 V HN 0.531 nan 8.190 nan 0.000 0.432 45 I N 3.742 124.330 120.570 0.031 0.000 2.436 45 I HA 0.457 4.626 4.170 -0.002 0.000 0.289 45 I C 0.553 176.686 176.117 0.027 0.000 1.010 45 I CA -0.719 60.598 61.300 0.027 0.000 1.098 45 I CB 1.742 39.756 38.000 0.022 0.000 1.266 45 I HN 0.701 nan 8.210 nan 0.000 0.434 46 N N 4.302 123.019 118.700 0.028 0.000 2.696 46 N HA -0.232 4.507 4.740 -0.002 0.000 0.249 46 N C 0.945 176.476 175.510 0.034 0.000 1.090 46 N CA 1.187 54.255 53.050 0.029 0.000 0.716 46 N CB -0.569 37.931 38.487 0.022 0.000 1.020 46 N HN 1.176 nan 8.380 nan 0.000 0.548 47 G N -0.828 107.996 108.800 0.041 0.000 2.179 47 G HA2 -0.377 3.582 3.960 -0.002 0.000 0.260 47 G HA3 -0.377 3.582 3.960 -0.002 0.000 0.260 47 G C -0.150 174.770 174.900 0.034 0.000 0.977 47 G CA 0.455 45.581 45.100 0.043 0.000 0.641 47 G HN 0.625 nan 8.290 nan 0.000 0.533 48 E N 0.826 121.044 120.200 0.029 0.000 2.229 48 E HA 0.447 4.796 4.350 -0.002 0.000 0.283 48 E C 0.089 176.705 176.600 0.026 0.000 1.030 48 E CA -0.643 55.772 56.400 0.024 0.000 0.836 48 E CB 0.427 30.139 29.700 0.020 0.000 1.068 48 E HN 0.209 nan 8.360 nan 0.000 0.401 49 K N 3.215 123.630 120.400 0.025 0.000 2.156 49 K HA 0.289 4.608 4.320 -0.002 0.000 0.271 49 K C -1.282 175.331 176.600 0.022 0.000 0.995 49 K CA -0.295 56.007 56.287 0.026 0.000 0.890 49 K CB 1.554 34.070 32.500 0.027 0.000 1.073 49 K HN 0.462 nan 8.250 nan 0.000 0.454 50 T N 2.586 117.152 114.554 0.020 0.000 2.879 50 T HA 0.296 4.645 4.350 -0.002 0.000 0.290 50 T C -1.032 173.669 174.700 0.002 0.000 0.993 50 T CA -0.578 61.530 62.100 0.014 0.000 0.975 50 T CB 1.532 70.407 68.868 0.013 0.000 0.981 50 T HN 0.262 nan 8.240 nan 0.000 0.439 51 V N 5.266 125.172 119.914 -0.014 0.000 2.334 51 V HA 0.458 4.576 4.120 -0.002 0.000 0.281 51 V C -0.114 175.880 176.094 -0.166 0.000 1.016 51 V CA -0.743 61.510 62.300 -0.079 0.000 0.832 51 V CB 0.879 32.666 31.823 -0.060 0.000 0.999 51 V HN 0.723 nan 8.190 nan 0.000 0.439 52 L N 4.299 125.412 121.223 -0.183 0.000 2.375 52 L HA 0.641 4.980 4.340 -0.002 0.000 0.268 52 L C 0.824 177.481 176.870 -0.356 0.000 1.058 52 L CA -0.614 54.124 54.840 -0.171 0.000 0.803 52 L CB 1.354 43.358 42.059 -0.091 0.000 1.212 52 L HN 0.679 nan 8.230 nan 0.000 0.451 53 H N 0.768 119.875 119.070 0.063 0.000 2.074 53 H HA 0.100 4.655 4.556 -0.002 0.000 0.198 53 H C 1.135 176.503 175.328 0.066 0.000 0.938 53 H CA 0.257 56.368 56.048 0.105 0.000 1.125 53 H CB 0.618 30.460 29.762 0.134 0.000 1.195 53 H HN 0.433 nan 8.280 nan 0.000 0.430 54 L N 1.552 122.892 121.223 0.194 0.000 2.298 54 L HA 0.225 4.563 4.340 -0.002 0.000 0.209 54 L C 0.486 177.365 176.870 0.015 0.000 1.084 54 L CA 0.746 55.643 54.840 0.096 0.000 0.816 54 L CB 0.029 42.134 42.059 0.077 0.000 0.967 54 L HN 0.020 nan 8.230 nan 0.000 0.460 55 I N 2.270 122.845 120.570 0.007 0.000 2.556 55 I HA 0.153 4.322 4.170 -0.002 0.000 0.284 55 I C -1.871 174.206 176.117 -0.067 0.000 1.114 55 I CA -1.824 59.465 61.300 -0.019 0.000 1.418 55 I CB -0.266 37.730 38.000 -0.006 0.000 1.394 55 I HN 0.065 nan 8.210 nan 0.000 0.552 56 P HA 0.042 nan 4.420 nan 0.000 0.268 56 P C 0.411 177.669 177.300 -0.071 0.000 1.208 56 P CA 0.122 63.176 63.100 -0.077 0.000 0.777 56 P CB 0.497 32.185 31.700 -0.020 0.000 0.875 57 S N 1.026 116.676 115.700 -0.083 0.000 2.786 57 S HA 0.095 4.564 4.470 -0.002 0.000 0.223 57 S C 1.421 176.028 174.600 0.011 0.000 0.956 57 S CA 0.533 58.714 58.200 -0.031 0.000 0.961 57 S CB -0.824 62.375 63.200 -0.001 0.000 0.784 57 S HN 0.700 nan 8.310 nan 0.000 0.519 58 G N 0.188 108.995 108.800 0.012 0.000 3.651 58 G HA2 0.178 4.137 3.960 -0.002 0.000 0.279 58 G HA3 0.178 4.137 3.960 -0.002 0.000 0.279 58 G C 0.777 175.684 174.900 0.010 0.000 1.024 58 G CA -0.274 44.840 45.100 0.023 0.000 0.813 58 G HN 0.455 nan 8.290 nan 0.000 0.518 59 I N 0.550 121.123 120.570 0.004 0.000 2.830 59 I HA 0.133 4.302 4.170 -0.002 0.000 0.263 59 I C 1.962 178.079 176.117 0.001 0.000 1.230 59 I CA 0.812 62.113 61.300 0.001 0.000 1.480 59 I CB 0.198 38.197 38.000 -0.002 0.000 1.095 59 I HN 0.106 nan 8.210 nan 0.000 0.455 60 L N 0.423 121.649 121.223 0.005 0.000 2.591 60 L HA 0.118 4.457 4.340 -0.002 0.000 0.228 60 L C 0.446 177.317 176.870 0.001 0.000 1.133 60 L CA 0.142 54.985 54.840 0.005 0.000 0.880 60 L CB -0.529 41.535 42.059 0.010 0.000 1.033 60 L HN 0.032 nan 8.230 nan 0.000 0.450 61 R N 0.340 120.839 120.500 -0.002 0.000 2.393 61 R HA 0.108 4.447 4.340 -0.002 0.000 0.315 61 R C 0.746 177.034 176.300 -0.020 0.000 0.952 61 R CA -0.319 55.775 56.100 -0.009 0.000 0.842 61 R CB 1.892 32.188 30.300 -0.007 0.000 1.163 61 R HN -0.112 nan 8.270 nan 0.000 0.450 62 E N 3.456 123.641 120.200 -0.024 0.000 2.118 62 E HA -0.246 4.103 4.350 -0.002 0.000 0.195 62 E C 1.140 177.711 176.600 -0.048 0.000 0.992 62 E CA 2.081 58.463 56.400 -0.031 0.000 0.804 62 E CB 0.072 29.755 29.700 -0.028 0.000 0.741 62 E HN 0.649 nan 8.360 nan 0.000 0.458 63 N N 0.420 119.086 118.700 -0.058 0.000 2.494 63 N HA -0.049 4.690 4.740 -0.002 0.000 0.182 63 N C -0.197 175.241 175.510 -0.119 0.000 1.076 63 N CA 0.490 53.486 53.050 -0.089 0.000 0.908 63 N CB 0.055 38.488 38.487 -0.090 0.000 0.967 63 N HN 0.076 nan 8.380 nan 0.000 0.449 64 V N 1.217 121.077 119.914 -0.090 0.000 2.435 64 V HA 0.237 4.356 4.120 -0.002 0.000 0.290 64 V C 0.057 176.105 176.094 -0.076 0.000 1.030 64 V CA -0.655 61.584 62.300 -0.101 0.000 0.881 64 V CB 1.544 33.342 31.823 -0.041 0.000 0.983 64 V HN 0.030 nan 8.190 nan 0.000 0.445 65 T N 3.686 118.177 114.554 -0.104 0.000 2.728 65 T HA 0.248 4.596 4.350 -0.002 0.000 0.296 65 T C 0.310 175.068 174.700 0.095 0.000 0.940 65 T CA -0.004 62.103 62.100 0.011 0.000 1.013 65 T CB 0.729 69.640 68.868 0.072 0.000 0.912 65 T HN 0.664 nan 8.240 nan 0.000 0.484 66 S N 3.615 119.353 115.700 0.064 0.000 2.513 66 S HA 0.506 4.975 4.470 -0.002 0.000 0.276 66 S C 0.041 174.682 174.600 0.069 0.000 1.254 66 S CA -0.609 57.627 58.200 0.060 0.000 1.053 66 S CB 0.206 63.423 63.200 0.029 0.000 0.958 66 S HN 0.507 nan 8.310 nan 0.000 0.491 67 I N 3.380 123.988 120.570 0.064 0.000 2.498 67 I HA 0.436 4.605 4.170 -0.002 0.000 0.290 67 I C -0.689 175.459 176.117 0.052 0.000 1.032 67 I CA -0.502 60.829 61.300 0.053 0.000 1.073 67 I CB 1.722 39.741 38.000 0.032 0.000 1.251 67 I HN 0.445 nan 8.210 nan 0.000 0.426 68 I N 5.270 125.872 120.570 0.052 0.000 2.337 68 I HA 0.304 4.472 4.170 -0.002 0.000 0.285 68 I C 0.903 177.066 176.117 0.077 0.000 1.041 68 I CA -0.232 61.102 61.300 0.057 0.000 1.199 68 I CB 1.078 39.102 38.000 0.040 0.000 1.370 68 I HN 0.674 nan 8.210 nan 0.000 0.470 69 G N 4.374 113.241 108.800 0.112 0.000 2.634 69 G HA2 -0.035 3.924 3.960 -0.002 0.000 0.255 69 G HA3 -0.035 3.924 3.960 -0.002 0.000 0.255 69 G C 1.134 176.108 174.900 0.124 0.000 1.205 69 G CA -0.475 44.705 45.100 0.134 0.000 0.884 69 G HN 0.772 nan 8.290 nan 0.000 0.549 70 N N 0.138 118.910 118.700 0.119 0.000 2.258 70 N HA -0.140 4.599 4.740 -0.002 0.000 0.187 70 N C 1.948 177.534 175.510 0.127 0.000 1.012 70 N CA 1.607 54.721 53.050 0.107 0.000 0.870 70 N CB -0.527 38.018 38.487 0.097 0.000 0.977 70 N HN 0.525 nan 8.380 nan 0.000 0.434 71 G N 0.931 109.833 108.800 0.170 0.000 2.471 71 G HA2 -0.006 3.953 3.960 -0.002 0.000 0.219 71 G HA3 -0.006 3.953 3.960 -0.002 0.000 0.219 71 G C 0.619 175.651 174.900 0.220 0.000 1.125 71 G CA 0.147 45.377 45.100 0.217 0.000 0.775 71 G HN 0.229 nan 8.290 nan 0.000 0.548 72 V N 1.579 121.580 119.914 0.145 0.000 2.637 72 V HA 0.221 4.340 4.120 -0.002 0.000 0.296 72 V C 0.571 176.667 176.094 0.004 0.000 1.046 72 V CA -0.733 61.624 62.300 0.095 0.000 1.066 72 V CB 1.330 33.196 31.823 0.071 0.000 0.968 72 V HN 0.209 nan 8.190 nan 0.000 0.483 73 V N 4.667 124.530 119.914 -0.085 0.000 2.368 73 V HA 0.496 4.614 4.120 -0.002 0.000 0.266 73 V C -0.217 175.837 176.094 -0.066 0.000 1.045 73 V CA -0.444 61.724 62.300 -0.220 0.000 0.899 73 V CB 0.814 32.341 31.823 -0.494 0.000 1.006 73 V HN 0.703 nan 8.190 nan 0.000 0.470 74 L N 4.756 125.952 121.223 -0.046 0.000 2.264 74 L HA 0.541 4.880 4.340 -0.002 0.000 0.289 74 L C 0.561 177.408 176.870 -0.037 0.000 1.044 74 L CA 0.002 54.829 54.840 -0.021 0.000 0.807 74 L CB 1.708 43.761 42.059 -0.009 0.000 1.192 74 L HN 0.877 nan 8.230 nan 0.000 0.425 75 S N 6.065 121.714 115.700 -0.085 0.000 2.410 75 S HA 0.385 4.853 4.470 -0.002 0.000 0.304 75 S C -1.737 172.774 174.600 -0.148 0.000 1.095 75 S CA -1.482 56.630 58.200 -0.148 0.000 1.089 75 S CB 1.269 64.235 63.200 -0.390 0.000 0.968 75 S HN 0.483 nan 8.310 nan 0.000 0.480 76 P HA -0.076 nan 4.420 nan 0.000 0.216 76 P C 1.354 178.593 177.300 -0.103 0.000 1.150 76 P CA 1.350 64.397 63.100 -0.089 0.000 0.837 76 P CB 0.107 31.763 31.700 -0.074 0.000 0.786 77 A N 0.044 122.796 122.820 -0.114 0.000 1.877 77 A HA -0.109 4.210 4.320 -0.002 0.000 0.216 77 A C 2.340 179.838 177.584 -0.143 0.000 1.186 77 A CA 2.114 54.085 52.037 -0.110 0.000 0.620 77 A CB -1.644 17.299 19.000 -0.095 0.000 0.822 77 A HN 0.182 nan 8.150 nan 0.000 0.443 78 A N -0.560 122.110 122.820 -0.250 0.000 1.908 78 A HA -0.074 4.245 4.320 -0.002 0.000 0.218 78 A C 2.145 179.640 177.584 -0.149 0.000 1.181 78 A CA 1.861 53.724 52.037 -0.291 0.000 0.627 78 A CB -0.673 17.913 19.000 -0.690 0.000 0.818 78 A HN 0.627 nan 8.150 nan 0.000 0.445 79 L N -0.809 120.336 121.223 -0.130 0.000 1.976 79 L HA -0.170 4.169 4.340 -0.002 0.000 0.209 79 L C 2.422 179.261 176.870 -0.052 0.000 1.071 79 L CA 2.230 57.028 54.840 -0.070 0.000 0.746 79 L CB -0.614 41.406 42.059 -0.064 0.000 0.890 79 L HN 0.315 nan 8.230 nan 0.000 0.432 80 M N -0.404 119.161 119.600 -0.060 0.000 2.144 80 M HA -0.253 4.225 4.480 -0.002 0.000 0.260 80 M C 2.262 178.540 176.300 -0.035 0.000 1.067 80 M CA 1.661 56.934 55.300 -0.047 0.000 1.095 80 M CB -1.350 31.218 32.600 -0.052 0.000 1.365 80 M HN 0.362 nan 8.290 nan 0.000 0.406 81 K N 0.427 120.802 120.400 -0.041 0.000 2.025 81 K HA -0.160 4.158 4.320 -0.002 0.000 0.207 81 K C 1.823 178.420 176.600 -0.004 0.000 1.049 81 K CA 1.457 57.729 56.287 -0.025 0.000 0.933 81 K CB 0.058 32.537 32.500 -0.035 0.000 0.714 81 K HN 0.381 nan 8.250 nan 0.000 0.438 82 E N 0.210 120.412 120.200 0.003 0.000 2.072 82 E HA -0.146 4.203 4.350 -0.002 0.000 0.190 82 E C 2.159 178.768 176.600 0.015 0.000 0.982 82 E CA 1.240 57.658 56.400 0.030 0.000 0.803 82 E CB -0.019 29.712 29.700 0.052 0.000 0.755 82 E HN 0.332 nan 8.360 nan 0.000 0.453 83 M N 0.798 120.398 119.600 0.000 0.000 2.065 83 M HA -0.238 4.240 4.480 -0.002 0.000 0.259 83 M C 2.196 178.494 176.300 -0.003 0.000 1.069 83 M CA 1.727 57.025 55.300 -0.004 0.000 1.110 83 M CB -0.351 32.242 32.600 -0.013 0.000 1.328 83 M HN -0.021 nan 8.290 nan 0.000 0.405 84 K N 0.264 120.660 120.400 -0.006 0.000 2.001 84 K HA -0.204 4.115 4.320 -0.002 0.000 0.214 84 K C 1.802 178.403 176.600 0.001 0.000 1.050 84 K CA 1.879 58.163 56.287 -0.005 0.000 0.934 84 K CB -0.396 32.099 32.500 -0.008 0.000 0.718 84 K HN 0.423 nan 8.250 nan 0.000 0.443 85 E N 0.887 121.091 120.200 0.007 0.000 2.070 85 E HA -0.223 4.126 4.350 -0.002 0.000 0.197 85 E C 2.141 178.748 176.600 0.012 0.000 1.004 85 E CA 1.305 57.713 56.400 0.013 0.000 0.805 85 E CB -0.225 29.490 29.700 0.025 0.000 0.744 85 E HN 0.248 nan 8.360 nan 0.000 0.451 86 L N 0.701 121.931 121.223 0.012 0.000 2.056 86 L HA -0.173 4.166 4.340 -0.002 0.000 0.207 86 L C 2.390 179.263 176.870 0.005 0.000 1.078 86 L CA 1.150 55.996 54.840 0.009 0.000 0.749 86 L CB -0.334 41.730 42.059 0.009 0.000 0.901 86 L HN 0.107 nan 8.230 nan 0.000 0.433 87 E N 0.127 120.328 120.200 0.002 0.000 2.085 87 E HA -0.239 4.109 4.350 -0.002 0.000 0.194 87 E C 1.662 178.262 176.600 -0.000 0.000 0.994 87 E CA 1.399 57.799 56.400 -0.001 0.000 0.801 87 E CB -0.066 29.632 29.700 -0.003 0.000 0.743 87 E HN 0.418 nan 8.360 nan 0.000 0.453 88 D N 0.054 120.454 120.400 0.001 0.000 2.309 88 D HA -0.106 4.533 4.640 -0.002 0.000 0.212 88 D C 1.011 177.312 176.300 0.003 0.000 0.968 88 D CA 0.878 54.879 54.000 0.001 0.000 0.882 88 D CB -0.019 40.782 40.800 0.002 0.000 0.918 88 D HN 0.074 nan 8.370 nan 0.000 0.503 89 R N -0.786 119.717 120.500 0.004 0.000 2.515 89 R HA 0.306 4.644 4.340 -0.002 0.000 0.294 89 R C 1.080 177.382 176.300 0.003 0.000 1.021 89 R CA 0.331 56.434 56.100 0.005 0.000 1.081 89 R CB 0.602 30.907 30.300 0.008 0.000 1.263 89 R HN 0.062 nan 8.270 nan 0.000 0.557 90 G N 1.241 110.042 108.800 0.002 0.000 2.179 90 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.260 90 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.260 90 G C 0.047 174.947 174.900 -0.001 0.000 0.977 90 G CA -0.195 44.905 45.100 0.000 0.000 0.641 90 G HN 0.217 nan 8.290 nan 0.000 0.533 91 I N 2.898 123.468 120.570 0.000 0.000 2.312 91 I HA 0.348 4.517 4.170 -0.002 0.000 0.291 91 I C -1.685 174.431 176.117 -0.001 0.000 1.031 91 I CA -2.524 58.776 61.300 -0.000 0.000 1.293 91 I CB 1.485 39.486 38.000 0.002 0.000 1.403 91 I HN -0.101 nan 8.210 nan 0.000 0.484 92 P HA 0.092 nan 4.420 nan 0.000 0.247 92 P C 0.995 178.293 177.300 -0.003 0.000 1.756 92 P CA -0.092 63.006 63.100 -0.004 0.000 1.117 92 P CB 0.692 32.389 31.700 -0.005 0.000 1.869 93 V N 4.410 124.323 119.914 -0.002 0.000 2.231 93 V HA -0.312 3.807 4.120 -0.002 0.000 0.248 93 V C 2.687 178.781 176.094 0.000 0.000 1.054 93 V CA 1.998 64.297 62.300 -0.001 0.000 1.015 93 V CB -1.130 30.692 31.823 -0.002 0.000 0.638 93 V HN 0.431 nan 8.190 nan 0.000 0.444 94 R N -0.208 120.290 120.500 -0.003 0.000 2.153 94 R HA -0.270 4.068 4.340 -0.002 0.000 0.252 94 R C 2.236 178.538 176.300 0.003 0.000 1.158 94 R CA 2.073 58.172 56.100 -0.002 0.000 0.975 94 R CB -0.370 29.927 30.300 -0.006 0.000 0.871 94 R HN 0.527 nan 8.270 nan 0.000 0.450 95 E N -0.241 119.960 120.200 0.001 0.000 2.216 95 E HA -0.092 4.257 4.350 -0.002 0.000 0.192 95 E C 1.304 177.906 176.600 0.004 0.000 0.988 95 E CA 0.954 57.355 56.400 0.002 0.000 0.834 95 E CB 0.208 29.906 29.700 -0.003 0.000 0.772 95 E HN 0.372 nan 8.360 nan 0.000 0.479 96 R N -0.242 120.261 120.500 0.005 0.000 2.543 96 R HA 0.284 4.623 4.340 -0.002 0.000 0.323 96 R C -0.229 176.083 176.300 0.020 0.000 1.002 96 R CA -0.261 55.844 56.100 0.008 0.000 1.106 96 R CB 0.063 30.361 30.300 -0.002 0.000 1.280 96 R HN -0.007 nan 8.270 nan 0.000 0.549 97 L N 1.377 122.613 121.223 0.022 0.000 2.341 97 L HA 0.534 4.873 4.340 -0.002 0.000 0.278 97 L C -1.299 175.593 176.870 0.035 0.000 1.005 97 L CA -0.843 54.014 54.840 0.028 0.000 0.818 97 L CB 1.761 43.830 42.059 0.017 0.000 1.259 97 L HN 0.019 nan 8.230 nan 0.000 0.418 98 L N 5.259 126.510 121.223 0.047 0.000 2.319 98 L HA 0.749 5.088 4.340 -0.002 0.000 0.267 98 L C -1.120 175.777 176.870 0.046 0.000 1.011 98 L CA -1.035 53.835 54.840 0.050 0.000 0.818 98 L CB 2.010 44.105 42.059 0.060 0.000 1.316 98 L HN 0.650 nan 8.230 nan 0.000 0.432 99 L N -1.196 120.057 121.223 0.050 0.000 2.465 99 L HA 0.664 5.002 4.340 -0.002 0.000 0.257 99 L C -0.458 176.451 176.870 0.065 0.000 0.988 99 L CA -0.541 54.330 54.840 0.052 0.000 0.827 99 L CB 1.817 43.902 42.059 0.043 0.000 1.397 99 L HN 0.381 nan 8.230 nan 0.000 0.410 100 S N -0.131 115.609 115.700 0.066 0.000 2.537 100 S HA 0.263 4.732 4.470 -0.002 0.000 0.275 100 S C 0.937 175.589 174.600 0.088 0.000 1.272 100 S CA 0.146 58.388 58.200 0.071 0.000 1.050 100 S CB 0.595 63.837 63.200 0.071 0.000 0.961 100 S HN 0.928 nan 8.310 nan 0.000 0.496 101 E N 3.856 124.113 120.200 0.095 0.000 2.418 101 E HA -0.007 4.342 4.350 -0.002 0.000 0.197 101 E C 1.424 178.086 176.600 0.103 0.000 1.026 101 E CA 0.839 57.318 56.400 0.131 0.000 0.862 101 E CB -0.129 29.629 29.700 0.096 0.000 0.799 101 E HN 0.614 nan 8.360 nan 0.000 0.518 102 A N 0.971 123.838 122.820 0.079 0.000 2.123 102 A HA 0.073 4.392 4.320 -0.002 0.000 0.214 102 A C 1.106 178.734 177.584 0.074 0.000 1.152 102 A CA -0.119 51.962 52.037 0.074 0.000 0.728 102 A CB -0.278 18.762 19.000 0.066 0.000 0.814 102 A HN 0.399 nan 8.150 nan 0.000 0.464 103 C N 1.867 121.209 119.300 0.071 0.000 2.590 103 C HA 0.253 4.712 4.460 -0.002 0.000 0.411 103 C C -2.078 172.934 174.990 0.038 0.000 1.420 103 C CA -0.713 58.335 59.018 0.050 0.000 1.643 103 C CB -0.444 27.323 27.740 0.044 0.000 2.528 103 C HN 0.364 nan 8.230 nan 0.000 0.606 104 P HA 0.264 nan 4.420 nan 0.000 0.272 104 P C -0.690 176.603 177.300 -0.013 0.000 1.223 104 P CA 0.031 63.124 63.100 -0.011 0.000 0.784 104 P CB 0.425 32.059 31.700 -0.111 0.000 0.923 105 L N 3.042 124.298 121.223 0.054 0.000 2.289 105 L HA 0.438 4.777 4.340 -0.002 0.000 0.285 105 L C 0.253 177.170 176.870 0.078 0.000 1.049 105 L CA -0.530 54.354 54.840 0.073 0.000 0.804 105 L CB 0.581 42.733 42.059 0.156 0.000 1.195 105 L HN 0.197 nan 8.230 nan 0.000 0.428 106 I N 4.679 125.268 120.570 0.031 0.000 2.304 106 I HA 0.340 4.508 4.170 -0.002 0.000 0.291 106 I C -0.130 176.030 176.117 0.071 0.000 1.018 106 I CA -0.165 61.188 61.300 0.087 0.000 1.260 106 I CB 0.774 38.799 38.000 0.042 0.000 1.390 106 I HN 0.422 nan 8.210 nan 0.000 0.475 107 L N 4.595 125.804 121.223 -0.023 0.000 2.271 107 L HA 0.430 4.769 4.340 -0.002 0.000 0.265 107 L C 0.889 177.547 176.870 -0.353 0.000 1.013 107 L CA -0.834 53.843 54.840 -0.273 0.000 0.820 107 L CB 1.247 43.077 42.059 -0.381 0.000 1.352 107 L HN 0.429 nan 8.230 nan 0.000 0.443 108 D N -0.098 120.196 120.400 -0.177 0.000 2.149 108 D HA -0.240 4.399 4.640 -0.002 0.000 0.194 108 D C 1.808 178.053 176.300 -0.091 0.000 1.001 108 D CA 1.946 55.898 54.000 -0.081 0.000 0.849 108 D CB -0.192 40.612 40.800 0.008 0.000 0.939 108 D HN 0.630 nan 8.370 nan 0.000 0.449 109 Y N -0.652 119.584 120.300 -0.107 0.000 2.315 109 Y HA -0.121 4.428 4.550 -0.002 0.000 0.288 109 Y C 2.118 177.911 175.900 -0.179 0.000 1.154 109 Y CA 1.327 59.338 58.100 -0.147 0.000 1.229 109 Y CB -1.307 37.059 38.460 -0.155 0.000 0.980 109 Y HN 0.197 nan 8.280 nan 0.000 0.540 110 H N -0.363 118.481 119.070 -0.376 0.000 2.423 110 H HA -0.075 4.480 4.556 -0.002 0.000 0.297 110 H C 2.118 177.368 175.328 -0.132 0.000 1.075 110 H CA 1.278 57.172 56.048 -0.257 0.000 1.342 110 H CB 0.081 29.656 29.762 -0.311 0.000 1.395 110 H HN 0.295 nan 8.280 nan 0.000 0.530 111 V N 0.561 120.477 119.914 0.004 0.000 2.548 111 V HA -0.184 3.935 4.120 -0.002 0.000 0.249 111 V C 2.491 178.574 176.094 -0.018 0.000 1.055 111 V CA 1.312 63.610 62.300 -0.002 0.000 1.065 111 V CB -0.595 31.230 31.823 0.003 0.000 0.681 111 V HN 0.534 nan 8.190 nan 0.000 0.462 112 A N 0.176 122.987 122.820 -0.015 0.000 1.858 112 A HA -0.157 4.162 4.320 -0.002 0.000 0.216 112 A C 2.186 179.719 177.584 -0.085 0.000 1.190 112 A CA 1.783 53.803 52.037 -0.028 0.000 0.617 112 A CB -0.573 18.435 19.000 0.013 0.000 0.827 112 A HN 0.473 nan 8.150 nan 0.000 0.443 113 L N -0.434 120.747 121.223 -0.069 0.000 2.042 113 L HA -0.220 4.118 4.340 -0.002 0.000 0.210 113 L C 2.479 179.274 176.870 -0.126 0.000 1.076 113 L CA 1.695 56.463 54.840 -0.120 0.000 0.749 113 L CB -0.630 41.422 42.059 -0.013 0.000 0.893 113 L HN 0.403 nan 8.230 nan 0.000 0.432 114 D N 0.317 120.683 120.400 -0.057 0.000 2.123 114 D HA -0.190 4.449 4.640 -0.002 0.000 0.196 114 D C 1.846 178.106 176.300 -0.067 0.000 0.992 114 D CA 1.545 55.519 54.000 -0.044 0.000 0.833 114 D CB -0.114 40.671 40.800 -0.025 0.000 0.954 114 D HN 0.379 nan 8.370 nan 0.000 0.455 115 N N -0.292 118.362 118.700 -0.076 0.000 2.142 115 N HA -0.100 4.639 4.740 -0.002 0.000 0.186 115 N C 1.861 177.303 175.510 -0.112 0.000 1.023 115 N CA 0.963 53.969 53.050 -0.073 0.000 0.852 115 N CB -0.028 38.425 38.487 -0.056 0.000 0.998 115 N HN 0.134 nan 8.380 nan 0.000 0.424 116 A N 1.933 124.620 122.820 -0.221 0.000 1.858 116 A HA -0.132 4.187 4.320 -0.002 0.000 0.216 116 A C 2.126 179.551 177.584 -0.265 0.000 1.190 116 A CA 1.228 53.037 52.037 -0.381 0.000 0.617 116 A CB -0.470 17.962 19.000 -0.948 0.000 0.827 116 A HN 0.207 nan 8.150 nan 0.000 0.443 117 R N -0.531 119.834 120.500 -0.225 0.000 2.096 117 R HA -0.105 4.234 4.340 -0.002 0.000 0.235 117 R C 2.100 178.416 176.300 0.027 0.000 1.127 117 R CA 1.334 57.435 56.100 0.002 0.000 0.968 117 R CB -0.279 30.041 30.300 0.033 0.000 0.861 117 R HN 0.507 nan 8.270 nan 0.000 0.440 118 E N 0.818 121.012 120.200 -0.011 0.000 2.072 118 E HA -0.180 4.168 4.350 -0.002 0.000 0.191 118 E C 1.809 178.420 176.600 0.018 0.000 0.985 118 E CA 0.953 57.355 56.400 0.003 0.000 0.801 118 E CB -0.034 29.662 29.700 -0.007 0.000 0.750 118 E HN 0.270 nan 8.360 nan 0.000 0.452 119 K N 0.613 121.018 120.400 0.010 0.000 2.026 119 K HA -0.098 4.220 4.320 -0.002 0.000 0.208 119 K C 2.105 178.737 176.600 0.053 0.000 1.048 119 K CA 1.179 57.480 56.287 0.023 0.000 0.929 119 K CB -0.088 32.420 32.500 0.012 0.000 0.713 119 K HN 0.034 nan 8.250 nan 0.000 0.439 120 A N 1.458 124.334 122.820 0.093 0.000 1.978 120 A HA -0.163 4.156 4.320 -0.002 0.000 0.220 120 A C 1.917 179.559 177.584 0.096 0.000 1.170 120 A CA 1.383 53.500 52.037 0.134 0.000 0.636 120 A CB -0.427 18.738 19.000 0.274 0.000 0.810 120 A HN 0.348 nan 8.150 nan 0.000 0.448 121 R N -0.759 119.787 120.500 0.077 0.000 2.323 121 R HA 0.179 4.518 4.340 -0.002 0.000 0.198 121 R C 1.617 177.948 176.300 0.052 0.000 0.988 121 R CA 0.311 56.445 56.100 0.057 0.000 1.041 121 R CB -0.481 29.840 30.300 0.035 0.000 0.926 121 R HN 0.634 nan 8.270 nan 0.000 0.476 122 G N 1.113 109.942 108.800 0.048 0.000 2.672 122 G HA2 -0.461 3.497 3.960 -0.002 0.000 0.324 122 G HA3 -0.461 3.497 3.960 -0.002 0.000 0.324 122 G C 0.832 175.757 174.900 0.042 0.000 1.286 122 G CA 0.510 45.634 45.100 0.040 0.000 1.004 122 G HN 0.405 nan 8.290 nan 0.000 0.548 123 A N -0.679 122.165 122.820 0.041 0.000 2.239 123 A HA 0.258 4.576 4.320 -0.002 0.000 0.209 123 A C 1.908 179.532 177.584 0.066 0.000 1.171 123 A CA 2.043 54.105 52.037 0.043 0.000 0.768 123 A CB -0.160 18.858 19.000 0.031 0.000 0.790 123 A HN 0.401 nan 8.150 nan 0.000 0.478 124 K N 0.427 120.878 120.400 0.085 0.000 2.446 124 K HA 0.333 4.651 4.320 -0.002 0.000 0.203 124 K C 0.516 177.214 176.600 0.163 0.000 1.027 124 K CA 0.375 56.748 56.287 0.143 0.000 1.166 124 K CB -0.214 32.355 32.500 0.115 0.000 0.869 124 K HN 0.413 nan 8.250 nan 0.000 0.504 125 A N 1.209 124.098 122.820 0.115 0.000 2.531 125 A HA 0.038 4.356 4.320 -0.002 0.000 0.236 125 A C 1.443 179.133 177.584 0.175 0.000 1.062 125 A CA 0.050 52.141 52.037 0.091 0.000 0.760 125 A CB -0.035 19.000 19.000 0.058 0.000 0.995 125 A HN 0.270 nan 8.150 nan 0.000 0.501 126 I N 1.479 122.101 120.570 0.086 0.000 2.493 126 I HA -0.023 4.145 4.170 -0.002 0.000 0.254 126 I C 1.750 177.953 176.117 0.142 0.000 1.160 126 I CA 1.284 62.664 61.300 0.134 0.000 1.445 126 I CB -0.453 37.513 38.000 -0.057 0.000 1.086 126 I HN 1.004 nan 8.210 nan 0.000 0.433 127 G N 2.440 111.281 108.800 0.068 0.000 2.204 127 G HA2 -0.237 3.721 3.960 -0.002 0.000 0.244 127 G HA3 -0.237 3.721 3.960 -0.002 0.000 0.244 127 G C 0.395 175.304 174.900 0.016 0.000 1.062 127 G CA 0.274 45.395 45.100 0.035 0.000 0.798 127 G HN 0.466 nan 8.290 nan 0.000 0.496 128 T N -2.723 111.835 114.554 0.007 0.000 2.748 128 T HA 0.460 4.808 4.350 -0.002 0.000 0.304 128 T C 1.945 176.636 174.700 -0.015 0.000 1.041 128 T CA 1.067 63.163 62.100 -0.007 0.000 1.033 128 T CB 1.023 69.881 68.868 -0.015 0.000 0.995 128 T HN 1.230 nan 8.240 nan 0.000 0.536 129 T N -2.657 111.880 114.554 -0.028 0.000 3.163 129 T HA 0.252 4.601 4.350 -0.002 0.000 0.260 129 T C 1.691 176.359 174.700 -0.054 0.000 1.156 129 T CA 0.359 62.434 62.100 -0.040 0.000 1.072 129 T CB -1.092 67.741 68.868 -0.059 0.000 0.937 129 T HN 1.862 nan 8.240 nan 0.000 0.528 130 G N 1.479 110.250 108.800 -0.049 0.000 2.273 130 G HA2 -0.269 3.689 3.960 -0.002 0.000 0.280 130 G HA3 -0.269 3.689 3.960 -0.002 0.000 0.280 130 G C 0.625 175.490 174.900 -0.060 0.000 1.047 130 G CA 0.187 45.261 45.100 -0.044 0.000 0.869 130 G HN 0.503 nan 8.290 nan 0.000 0.502 131 R N -0.571 119.864 120.500 -0.108 0.000 2.437 131 R HA 0.452 4.791 4.340 -0.002 0.000 0.257 131 R C 2.002 178.253 176.300 -0.082 0.000 0.927 131 R CA 0.975 56.970 56.100 -0.174 0.000 1.078 131 R CB 0.192 30.169 30.300 -0.538 0.000 1.161 131 R HN 1.417 nan 8.270 nan 0.000 0.529 132 G N 0.826 109.596 108.800 -0.050 0.000 2.148 132 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.254 132 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.254 132 G C 0.845 175.698 174.900 -0.077 0.000 0.981 132 G CA 0.399 45.485 45.100 -0.024 0.000 0.670 132 G HN 0.167 nan 8.290 nan 0.000 0.528 133 I N 1.246 121.778 120.570 -0.063 0.000 2.091 133 I HA -0.138 4.030 4.170 -0.002 0.000 0.239 133 I C 3.069 179.221 176.117 0.060 0.000 1.061 133 I CA 2.284 63.573 61.300 -0.018 0.000 1.317 133 I CB -1.809 36.224 38.000 0.056 0.000 1.031 133 I HN 0.283 nan 8.210 nan 0.000 0.401 134 G N 2.128 110.977 108.800 0.082 0.000 2.553 134 G HA2 -0.227 3.731 3.960 -0.002 0.000 0.218 134 G HA3 -0.227 3.731 3.960 -0.002 0.000 0.218 134 G C -0.467 174.480 174.900 0.080 0.000 1.195 134 G CA 0.982 46.149 45.100 0.112 0.000 0.779 134 G HN 0.313 nan 8.290 nan 0.000 0.577 135 P HA -0.013 nan 4.420 nan 0.000 0.218 135 P C 2.133 179.326 177.300 -0.177 0.000 1.148 135 P CA 1.844 64.954 63.100 0.016 0.000 0.822 135 P CB -0.124 31.624 31.700 0.080 0.000 0.784 136 A N -1.512 121.014 122.820 -0.489 0.000 1.877 136 A HA -0.216 4.103 4.320 -0.002 0.000 0.216 136 A C 2.068 179.466 177.584 -0.311 0.000 1.186 136 A CA 1.436 53.045 52.037 -0.714 0.000 0.620 136 A CB -1.889 16.696 19.000 -0.692 0.000 0.822 136 A HN 0.155 nan 8.150 nan 0.000 0.443 137 Y N 0.366 120.609 120.300 -0.096 0.000 2.181 137 Y HA -0.211 4.337 4.550 -0.002 0.000 0.288 137 Y C 2.554 178.466 175.900 0.020 0.000 1.146 137 Y CA 1.681 59.771 58.100 -0.017 0.000 1.164 137 Y CB -0.207 38.252 38.460 -0.001 0.000 0.982 137 Y HN 0.449 nan 8.280 nan 0.000 0.515 138 E N 0.086 120.395 120.200 0.181 0.000 2.038 138 E HA -0.241 4.107 4.350 -0.002 0.000 0.195 138 E C 1.628 178.324 176.600 0.159 0.000 1.000 138 E CA 1.561 58.060 56.400 0.164 0.000 0.803 138 E CB -0.226 29.578 29.700 0.173 0.000 0.750 138 E HN 0.427 nan 8.360 nan 0.000 0.448 139 D N 0.473 120.976 120.400 0.172 0.000 2.149 139 D HA -0.173 4.466 4.640 -0.002 0.000 0.198 139 D C 1.777 178.154 176.300 0.128 0.000 0.990 139 D CA 1.053 55.175 54.000 0.203 0.000 0.839 139 D CB -0.177 40.830 40.800 0.345 0.000 0.948 139 D HN 0.114 nan 8.370 nan 0.000 0.460 140 K N 0.687 121.143 120.400 0.094 0.000 1.991 140 K HA -0.138 4.181 4.320 -0.002 0.000 0.212 140 K C 2.010 178.668 176.600 0.095 0.000 1.049 140 K CA 1.170 57.509 56.287 0.086 0.000 0.932 140 K CB -0.400 32.152 32.500 0.087 0.000 0.717 140 K HN -0.061 nan 8.250 nan 0.000 0.441 141 V N 1.297 121.280 119.914 0.114 0.000 2.407 141 V HA -0.209 3.910 4.120 -0.002 0.000 0.248 141 V C 2.398 178.530 176.094 0.064 0.000 1.055 141 V CA 1.952 64.307 62.300 0.091 0.000 1.049 141 V CB -0.441 31.442 31.823 0.101 0.000 0.662 141 V HN 0.579 nan 8.190 nan 0.000 0.455 142 A N -1.033 121.826 122.820 0.066 0.000 2.067 142 A HA -0.119 4.199 4.320 -0.002 0.000 0.219 142 A C 1.522 179.112 177.584 0.009 0.000 1.158 142 A CA 1.182 53.238 52.037 0.032 0.000 0.661 142 A CB -0.258 18.759 19.000 0.027 0.000 0.801 142 A HN 0.612 nan 8.150 nan 0.000 0.452 143 R N -2.608 117.909 120.500 0.027 0.000 3.739 143 R HA -0.166 4.173 4.340 -0.002 0.000 0.338 143 R C 0.907 177.207 176.300 -0.000 0.000 1.151 143 R CA 1.108 57.219 56.100 0.019 0.000 0.873 143 R CB -1.888 28.417 30.300 0.009 0.000 1.455 143 R HN 0.827 nan 8.270 nan 0.000 0.502 144 R N -1.020 119.480 120.500 0.001 0.000 2.469 144 R HA 0.199 4.537 4.340 -0.002 0.000 0.250 144 R C 0.812 177.143 176.300 0.051 0.000 0.909 144 R CA 0.394 56.476 56.100 -0.031 0.000 1.050 144 R CB 0.600 30.813 30.300 -0.145 0.000 1.256 144 R HN 0.082 nan 8.270 nan 0.000 0.550 145 G N 1.727 110.596 108.800 0.114 0.000 2.569 145 G HA2 0.368 4.327 3.960 -0.002 0.000 0.249 145 G HA3 0.368 4.327 3.960 -0.002 0.000 0.249 145 G C -0.442 174.556 174.900 0.163 0.000 1.216 145 G CA -0.656 44.559 45.100 0.192 0.000 0.845 145 G HN 0.060 nan 8.290 nan 0.000 0.568 146 L N 0.982 122.336 121.223 0.218 0.000 2.312 146 L HA 0.482 4.821 4.340 -0.002 0.000 0.281 146 L C 0.790 177.783 176.870 0.205 0.000 1.070 146 L CA -0.513 54.459 54.840 0.219 0.000 0.805 146 L CB 1.032 43.261 42.059 0.282 0.000 1.174 146 L HN 0.475 nan 8.230 nan 0.000 0.434 147 R N 1.755 122.371 120.500 0.194 0.000 2.873 147 R HA 0.371 4.709 4.340 -0.002 0.000 0.264 147 R C 0.826 177.231 176.300 0.175 0.000 1.026 147 R CA -0.968 55.225 56.100 0.155 0.000 1.002 147 R CB 1.573 31.948 30.300 0.125 0.000 1.174 147 R HN 0.305 nan 8.270 nan 0.000 0.488 148 V N 1.179 121.174 119.914 0.136 0.000 2.380 148 V HA -0.234 3.885 4.120 -0.002 0.000 0.251 148 V C 2.188 178.422 176.094 0.232 0.000 1.063 148 V CA 2.548 64.924 62.300 0.128 0.000 1.055 148 V CB -0.774 31.119 31.823 0.116 0.000 0.657 148 V HN 1.113 nan 8.190 nan 0.000 0.455 149 G N -0.930 108.035 108.800 0.276 0.000 2.498 149 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.219 149 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.219 149 G C 1.191 176.328 174.900 0.394 0.000 1.119 149 G CA 0.769 46.097 45.100 0.380 0.000 0.766 149 G HN 0.519 nan 8.290 nan 0.000 0.552 150 D N 0.480 121.056 120.400 0.293 0.000 2.224 150 D HA -0.010 4.628 4.640 -0.002 0.000 0.205 150 D C 2.467 178.934 176.300 0.279 0.000 0.965 150 D CA 0.231 54.421 54.000 0.316 0.000 0.852 150 D CB 0.039 41.069 40.800 0.383 0.000 0.947 150 D HN 0.308 nan 8.370 nan 0.000 0.494 151 L N -0.019 121.241 121.223 0.061 0.000 2.549 151 L HA -0.087 4.252 4.340 -0.002 0.000 0.230 151 L C 1.674 178.401 176.870 -0.238 0.000 1.162 151 L CA 0.276 54.938 54.840 -0.296 0.000 0.834 151 L CB -0.396 41.379 42.059 -0.473 0.000 0.947 151 L HN -0.063 nan 8.230 nan 0.000 0.452 152 F N -0.672 119.269 119.950 -0.015 0.000 2.699 152 F HA -0.047 4.479 4.527 -0.002 0.000 0.298 152 F C 1.019 176.829 175.800 0.018 0.000 1.154 152 F CA 0.694 58.693 58.000 -0.002 0.000 1.457 152 F CB 0.095 39.101 39.000 0.010 0.000 1.106 152 F HN 0.017 nan 8.300 nan 0.000 0.585 153 D N -0.153 120.348 120.400 0.167 0.000 2.330 153 D HA 0.103 4.742 4.640 -0.002 0.000 0.249 153 D C 0.551 176.933 176.300 0.137 0.000 1.306 153 D CA -0.090 53.993 54.000 0.137 0.000 0.956 153 D CB 0.712 41.600 40.800 0.147 0.000 1.261 153 D HN 0.088 nan 8.370 nan 0.000 0.544 154 K N 1.241 121.688 120.400 0.079 0.000 2.211 154 K HA -0.172 4.146 4.320 -0.002 0.000 0.204 154 K C 1.096 177.795 176.600 0.166 0.000 1.047 154 K CA 1.201 57.544 56.287 0.093 0.000 0.935 154 K CB 0.527 33.039 32.500 0.019 0.000 0.728 154 K HN 0.302 nan 8.250 nan 0.000 0.452 155 E N 0.012 120.289 120.200 0.129 0.000 2.008 155 E HA -0.138 4.211 4.350 -0.002 0.000 0.191 155 E C 2.205 178.886 176.600 0.136 0.000 0.986 155 E CA 1.959 58.430 56.400 0.118 0.000 0.807 155 E CB -0.657 29.093 29.700 0.083 0.000 0.766 155 E HN 0.406 nan 8.360 nan 0.000 0.450 156 T N -0.857 113.775 114.554 0.131 0.000 2.833 156 T HA -0.178 4.171 4.350 -0.002 0.000 0.269 156 T C 1.842 176.627 174.700 0.140 0.000 1.054 156 T CA 0.971 63.140 62.100 0.115 0.000 1.135 156 T CB -0.530 68.399 68.868 0.102 0.000 0.869 156 T HN 0.158 nan 8.240 nan 0.000 0.466 157 F N 2.844 122.835 119.950 0.069 0.000 2.095 157 F HA 0.087 4.613 4.527 -0.002 0.000 0.298 157 F C 2.657 178.517 175.800 0.100 0.000 1.104 157 F CA 1.115 59.160 58.000 0.077 0.000 1.232 157 F CB -0.937 38.098 39.000 0.058 0.000 0.987 157 F HN 0.262 nan 8.300 nan 0.000 0.475 158 A N 0.261 123.209 122.820 0.213 0.000 1.892 158 A HA -0.258 4.061 4.320 -0.002 0.000 0.218 158 A C 2.107 179.755 177.584 0.107 0.000 1.188 158 A CA 2.121 54.264 52.037 0.176 0.000 0.631 158 A CB -1.036 18.108 19.000 0.240 0.000 0.822 158 A HN 0.613 nan 8.150 nan 0.000 0.447 159 E N -0.205 120.028 120.200 0.054 0.000 2.023 159 E HA -0.223 4.126 4.350 -0.002 0.000 0.196 159 E C 2.120 178.685 176.600 -0.059 0.000 1.003 159 E CA 1.551 57.950 56.400 -0.002 0.000 0.809 159 E CB -0.236 29.468 29.700 0.007 0.000 0.755 159 E HN 0.606 nan 8.360 nan 0.000 0.449 160 K N 0.531 120.880 120.400 -0.086 0.000 2.074 160 K HA -0.194 4.125 4.320 -0.002 0.000 0.209 160 K C 2.258 178.754 176.600 -0.173 0.000 1.048 160 K CA 1.065 57.279 56.287 -0.122 0.000 0.926 160 K CB -0.239 32.191 32.500 -0.118 0.000 0.713 160 K HN 0.034 nan 8.250 nan 0.000 0.444 161 L N 1.698 122.755 121.223 -0.276 0.000 2.056 161 L HA -0.179 4.160 4.340 -0.002 0.000 0.207 161 L C 2.228 179.102 176.870 0.007 0.000 1.078 161 L CA 1.780 56.501 54.840 -0.198 0.000 0.749 161 L CB -0.338 41.518 42.059 -0.338 0.000 0.901 161 L HN -0.050 nan 8.230 nan 0.000 0.433 162 K N 0.075 120.484 120.400 0.014 0.000 2.063 162 K HA -0.204 4.114 4.320 -0.002 0.000 0.208 162 K C 1.906 178.388 176.600 -0.197 0.000 1.048 162 K CA 1.986 58.092 56.287 -0.302 0.000 0.928 162 K CB -0.232 31.954 32.500 -0.523 0.000 0.713 162 K HN 0.532 nan 8.250 nan 0.000 0.442 163 E N -0.356 119.758 120.200 -0.143 0.000 2.023 163 E HA -0.196 4.153 4.350 -0.002 0.000 0.196 163 E C 2.026 178.560 176.600 -0.111 0.000 1.003 163 E CA 1.502 57.832 56.400 -0.116 0.000 0.809 163 E CB -0.357 29.281 29.700 -0.104 0.000 0.755 163 E HN 0.143 nan 8.360 nan 0.000 0.449 164 V N 1.214 121.047 119.914 -0.134 0.000 2.287 164 V HA -0.286 3.832 4.120 -0.002 0.000 0.248 164 V C 2.186 178.145 176.094 -0.226 0.000 1.053 164 V CA 1.771 63.966 62.300 -0.175 0.000 1.027 164 V CB -0.235 31.529 31.823 -0.098 0.000 0.646 164 V HN 0.325 nan 8.190 nan 0.000 0.447 165 M N -1.109 118.340 119.600 -0.252 0.000 2.296 165 M HA -0.178 4.301 4.480 -0.002 0.000 0.265 165 M C 2.070 178.314 176.300 -0.094 0.000 1.064 165 M CA 1.797 56.939 55.300 -0.262 0.000 1.109 165 M CB -0.429 32.074 32.600 -0.161 0.000 1.396 165 M HN 0.400 nan 8.290 nan 0.000 0.430 166 E N -0.135 120.019 120.200 -0.078 0.000 2.051 166 E HA -0.222 4.126 4.350 -0.002 0.000 0.192 166 E C 1.768 178.378 176.600 0.017 0.000 0.991 166 E CA 1.371 57.753 56.400 -0.029 0.000 0.799 166 E CB -0.106 29.563 29.700 -0.053 0.000 0.748 166 E HN 0.447 nan 8.360 nan 0.000 0.449 167 Y N 1.041 121.247 120.300 -0.156 0.000 2.049 167 Y HA -0.322 4.227 4.550 -0.002 0.000 0.277 167 Y C 2.305 178.148 175.900 -0.096 0.000 1.143 167 Y CA 2.266 60.248 58.100 -0.196 0.000 1.115 167 Y CB -0.462 37.778 38.460 -0.367 0.000 0.975 167 Y HN 0.200 nan 8.280 nan 0.000 0.487 168 H N -0.290 118.739 119.070 -0.068 0.000 2.387 168 H HA -0.144 4.411 4.556 -0.002 0.000 0.299 168 H C 2.004 177.324 175.328 -0.013 0.000 1.090 168 H CA 1.471 57.472 56.048 -0.078 0.000 1.332 168 H CB -0.531 29.238 29.762 0.012 0.000 1.386 168 H HN 0.407 nan 8.280 nan 0.000 0.516 169 N N 0.631 119.398 118.700 0.112 0.000 2.166 169 N HA -0.137 4.602 4.740 -0.002 0.000 0.186 169 N C 1.876 177.451 175.510 0.108 0.000 1.019 169 N CA 0.532 53.641 53.050 0.099 0.000 0.856 169 N CB -0.669 37.854 38.487 0.059 0.000 0.993 169 N HN 0.260 nan 8.380 nan 0.000 0.426 170 F N 1.984 121.904 119.950 -0.049 0.000 2.069 170 F HA -0.261 4.265 4.527 -0.002 0.000 0.298 170 F C 2.722 178.512 175.800 -0.017 0.000 1.113 170 F CA 1.744 59.713 58.000 -0.051 0.000 1.214 170 F CB -0.202 38.736 39.000 -0.104 0.000 0.978 170 F HN 0.092 nan 8.300 nan 0.000 0.474 171 Q N 0.499 120.475 119.800 0.294 0.000 2.050 171 Q HA -0.220 4.118 4.340 -0.002 0.000 0.202 171 Q C 2.330 178.532 176.000 0.337 0.000 0.980 171 Q CA 2.110 58.063 55.803 0.251 0.000 0.840 171 Q CB -0.363 28.454 28.738 0.132 0.000 0.898 171 Q HN 0.579 nan 8.270 nan 0.000 0.424 172 L N -0.040 121.379 121.223 0.328 0.000 2.042 172 L HA -0.221 4.118 4.340 -0.002 0.000 0.210 172 L C 2.397 179.392 176.870 0.208 0.000 1.076 172 L CA 1.048 56.084 54.840 0.328 0.000 0.749 172 L CB -0.326 41.840 42.059 0.179 0.000 0.893 172 L HN 0.155 nan 8.230 nan 0.000 0.432 173 V N -0.612 119.354 119.914 0.087 0.000 2.300 173 V HA -0.142 3.977 4.120 -0.002 0.000 0.241 173 V C 2.084 178.147 176.094 -0.051 0.000 1.034 173 V CA 1.577 63.877 62.300 -0.001 0.000 1.021 173 V CB -0.572 31.211 31.823 -0.066 0.000 0.662 173 V HN 0.430 nan 8.190 nan 0.000 0.458 174 N N -0.775 117.835 118.700 -0.149 0.000 2.171 174 N HA -0.145 4.594 4.740 -0.002 0.000 0.184 174 N C 1.799 177.288 175.510 -0.034 0.000 1.021 174 N CA 1.753 54.693 53.050 -0.184 0.000 0.854 174 N CB -0.208 37.985 38.487 -0.491 0.000 0.994 174 N HN 0.636 nan 8.380 nan 0.000 0.426 175 Y N 0.065 120.303 120.300 -0.103 0.000 2.205 175 Y HA -0.018 4.531 4.550 -0.002 0.000 0.292 175 Y C 1.680 177.460 175.900 -0.200 0.000 1.119 175 Y CA 1.053 59.044 58.100 -0.182 0.000 1.117 175 Y CB -0.277 38.000 38.460 -0.306 0.000 1.037 175 Y HN -0.090 nan 8.280 nan 0.000 0.510 176 Y N 0.251 120.595 120.300 0.074 0.000 2.519 176 Y HA 0.058 4.607 4.550 -0.002 0.000 0.287 176 Y C 0.728 176.593 175.900 -0.058 0.000 1.128 176 Y CA 0.610 58.695 58.100 -0.024 0.000 1.282 176 Y CB 0.090 38.603 38.460 0.088 0.000 1.027 176 Y HN -0.063 nan 8.280 nan 0.000 0.551 177 K N -0.496 119.955 120.400 0.085 0.000 3.125 177 K HA -0.175 4.144 4.320 -0.002 0.000 0.268 177 K C -0.477 176.154 176.600 0.051 0.000 1.078 177 K CA 0.689 56.993 56.287 0.027 0.000 0.775 177 K CB -1.608 30.881 32.500 -0.018 0.000 1.253 177 K HN 0.354 nan 8.250 nan 0.000 0.486 178 A N -0.093 122.779 122.820 0.086 0.000 2.309 178 A HA 0.640 4.958 4.320 -0.002 0.000 0.317 178 A C -0.269 177.340 177.584 0.042 0.000 1.134 178 A CA -0.757 51.314 52.037 0.057 0.000 0.866 178 A CB 0.722 19.755 19.000 0.054 0.000 1.329 178 A HN 0.157 nan 8.150 nan 0.000 0.477 179 E N 0.555 120.771 120.200 0.028 0.000 2.414 179 E HA 0.298 4.647 4.350 -0.002 0.000 0.263 179 E C 0.268 176.890 176.600 0.037 0.000 1.000 179 E CA 0.287 56.702 56.400 0.026 0.000 0.914 179 E CB 0.868 30.581 29.700 0.020 0.000 0.948 179 E HN 0.674 nan 8.360 nan 0.000 0.444 180 A N 3.086 125.928 122.820 0.037 0.000 2.388 180 A HA 0.194 4.512 4.320 -0.002 0.000 0.257 180 A C -0.051 177.567 177.584 0.057 0.000 1.095 180 A CA -0.508 51.558 52.037 0.049 0.000 0.791 180 A CB 0.924 19.946 19.000 0.037 0.000 1.029 180 A HN 0.408 nan 8.150 nan 0.000 0.489 181 V N 2.406 122.366 119.914 0.078 0.000 2.465 181 V HA 0.297 4.415 4.120 -0.002 0.000 0.279 181 V C -0.076 176.075 176.094 0.096 0.000 1.045 181 V CA -0.497 61.857 62.300 0.090 0.000 0.938 181 V CB 1.121 33.024 31.823 0.133 0.000 0.986 181 V HN 0.982 nan 8.190 nan 0.000 0.467 182 D N 4.804 125.256 120.400 0.086 0.000 2.383 182 D HA 0.054 4.693 4.640 -0.002 0.000 0.252 182 D C 0.600 176.978 176.300 0.130 0.000 1.166 182 D CA 0.251 54.311 54.000 0.099 0.000 0.879 182 D CB 0.707 41.549 40.800 0.070 0.000 1.164 182 D HN 0.625 nan 8.370 nan 0.000 0.462 183 Y N 3.675 123.991 120.300 0.026 0.000 2.128 183 Y HA -0.272 4.277 4.550 -0.002 0.000 0.284 183 Y C 2.017 177.942 175.900 0.043 0.000 1.154 183 Y CA 2.058 60.173 58.100 0.025 0.000 1.149 183 Y CB -0.314 38.147 38.460 0.001 0.000 0.976 183 Y HN 0.529 nan 8.280 nan 0.000 0.505 184 Q N 1.070 120.855 119.800 -0.026 0.000 2.096 184 Q HA -0.228 4.111 4.340 -0.002 0.000 0.204 184 Q C 2.370 178.297 176.000 -0.122 0.000 0.982 184 Q CA 2.375 58.098 55.803 -0.133 0.000 0.850 184 Q CB -0.408 28.351 28.738 0.034 0.000 0.901 184 Q HN 0.577 nan 8.270 nan 0.000 0.422 185 K N -0.965 119.408 120.400 -0.045 0.000 2.057 185 K HA -0.120 4.199 4.320 -0.002 0.000 0.207 185 K C 1.836 178.412 176.600 -0.040 0.000 1.049 185 K CA 1.490 57.761 56.287 -0.028 0.000 0.931 185 K CB -0.069 32.433 32.500 0.003 0.000 0.714 185 K HN 0.149 nan 8.250 nan 0.000 0.440 186 V N 1.666 121.558 119.914 -0.038 0.000 2.295 186 V HA -0.254 3.864 4.120 -0.002 0.000 0.246 186 V C 2.326 178.402 176.094 -0.031 0.000 1.049 186 V CA 1.553 63.853 62.300 -0.001 0.000 1.024 186 V CB -0.499 31.371 31.823 0.079 0.000 0.648 186 V HN 0.361 nan 8.190 nan 0.000 0.447 187 L N 0.434 121.551 121.223 -0.178 0.000 2.046 187 L HA -0.162 4.177 4.340 -0.002 0.000 0.208 187 L C 2.069 178.897 176.870 -0.070 0.000 1.077 187 L CA 2.066 56.815 54.840 -0.152 0.000 0.747 187 L CB -0.964 40.824 42.059 -0.451 0.000 0.896 187 L HN 0.307 nan 8.230 nan 0.000 0.432 188 D N -0.219 120.130 120.400 -0.085 0.000 2.084 188 D HA -0.173 4.466 4.640 -0.002 0.000 0.194 188 D C 1.801 178.076 176.300 -0.041 0.000 0.990 188 D CA 1.566 55.535 54.000 -0.051 0.000 0.826 188 D CB -0.322 40.453 40.800 -0.041 0.000 0.971 188 D HN 0.377 nan 8.370 nan 0.000 0.453 189 D N -0.090 120.290 120.400 -0.034 0.000 2.182 189 D HA -0.096 4.542 4.640 -0.002 0.000 0.201 189 D C 1.940 178.214 176.300 -0.042 0.000 0.986 189 D CA 1.080 55.060 54.000 -0.033 0.000 0.847 189 D CB -0.450 40.335 40.800 -0.024 0.000 0.942 189 D HN 0.202 nan 8.370 nan 0.000 0.467 190 T N 0.733 115.268 114.554 -0.032 0.000 2.770 190 T HA -0.040 4.309 4.350 -0.002 0.000 0.263 190 T C 1.877 176.499 174.700 -0.130 0.000 1.039 190 T CA 0.592 62.653 62.100 -0.064 0.000 1.142 190 T CB -0.001 68.874 68.868 0.012 0.000 0.868 190 T HN 0.050 nan 8.240 nan 0.000 0.435 191 M N 1.306 120.845 119.600 -0.103 0.000 2.446 191 M HA 0.132 4.611 4.480 -0.002 0.000 0.263 191 M C 2.444 178.685 176.300 -0.098 0.000 1.066 191 M CA 0.580 55.811 55.300 -0.116 0.000 1.087 191 M CB -1.236 31.324 32.600 -0.065 0.000 1.406 191 M HN 0.278 nan 8.290 nan 0.000 0.459 192 A N -0.152 122.621 122.820 -0.079 0.000 2.206 192 A HA 0.125 4.444 4.320 -0.002 0.000 0.211 192 A C 1.836 179.374 177.584 -0.076 0.000 1.158 192 A CA 1.201 53.199 52.037 -0.066 0.000 0.761 192 A CB -0.387 18.582 19.000 -0.051 0.000 0.801 192 A HN 0.403 nan 8.150 nan 0.000 0.473 193 V N -5.584 114.270 119.914 -0.099 0.000 3.451 193 V HA 0.502 4.621 4.120 -0.002 0.000 0.288 193 V C 1.845 177.857 176.094 -0.136 0.000 1.502 193 V CA 0.609 62.848 62.300 -0.102 0.000 1.026 193 V CB -0.573 31.195 31.823 -0.091 0.000 0.840 193 V HN 0.298 nan 8.190 nan 0.000 0.437 194 A N 1.527 124.240 122.820 -0.178 0.000 1.917 194 A HA -0.243 4.075 4.320 -0.002 0.000 0.219 194 A C 1.842 179.289 177.584 -0.228 0.000 1.182 194 A CA 2.631 54.523 52.037 -0.243 0.000 0.633 194 A CB -0.750 18.073 19.000 -0.296 0.000 0.819 194 A HN 0.588 nan 8.150 nan 0.000 0.448 195 D N -0.149 120.150 120.400 -0.168 0.000 2.144 195 D HA -0.090 4.548 4.640 -0.002 0.000 0.200 195 D C 1.908 178.141 176.300 -0.111 0.000 0.978 195 D CA 1.135 55.051 54.000 -0.139 0.000 0.833 195 D CB -0.361 40.382 40.800 -0.094 0.000 0.961 195 D HN 0.558 nan 8.370 nan 0.000 0.470 196 I N 0.681 121.194 120.570 -0.095 0.000 2.163 196 I HA -0.214 3.955 4.170 -0.002 0.000 0.240 196 I C 2.597 178.670 176.117 -0.074 0.000 1.081 196 I CA 0.616 61.875 61.300 -0.069 0.000 1.353 196 I CB -0.189 37.775 38.000 -0.060 0.000 1.054 196 I HN -0.031 nan 8.210 nan 0.000 0.407 197 L N 0.645 121.808 121.223 -0.099 0.000 2.042 197 L HA -0.237 4.102 4.340 -0.002 0.000 0.210 197 L C 2.747 179.555 176.870 -0.103 0.000 1.076 197 L CA 2.214 56.997 54.840 -0.095 0.000 0.749 197 L CB -0.461 41.528 42.059 -0.117 0.000 0.893 197 L HN 0.429 nan 8.230 nan 0.000 0.432 198 T N -3.606 110.829 114.554 -0.198 0.000 2.962 198 T HA -0.128 4.221 4.350 -0.002 0.000 0.270 198 T C 1.916 176.601 174.700 -0.025 0.000 1.088 198 T CA 1.017 62.965 62.100 -0.254 0.000 1.127 198 T CB -0.641 67.821 68.868 -0.676 0.000 0.883 198 T HN 0.577 nan 8.240 nan 0.000 0.493 199 S N 1.597 117.279 115.700 -0.030 0.000 2.453 199 S HA 0.067 4.536 4.470 -0.002 0.000 0.231 199 S C 1.908 176.532 174.600 0.040 0.000 1.005 199 S CA 0.430 58.641 58.200 0.017 0.000 0.949 199 S CB -0.717 62.480 63.200 -0.005 0.000 0.774 199 S HN 0.574 nan 8.310 nan 0.000 0.510 200 M N 1.408 121.028 119.600 0.033 0.000 2.502 200 M HA 0.266 4.744 4.480 -0.002 0.000 0.243 200 M C -0.050 176.290 176.300 0.067 0.000 1.130 200 M CA -0.097 55.227 55.300 0.041 0.000 1.055 200 M CB 0.136 32.750 32.600 0.023 0.000 1.457 200 M HN 0.032 nan 8.290 nan 0.000 0.488 201 V N 1.555 121.534 119.914 0.109 0.000 2.673 201 V HA 0.089 4.208 4.120 -0.002 0.000 0.303 201 V C 0.054 176.204 176.094 0.093 0.000 1.046 201 V CA 0.126 62.510 62.300 0.140 0.000 1.126 201 V CB 1.082 33.082 31.823 0.295 0.000 0.934 201 V HN 0.149 nan 8.190 nan 0.000 0.487 202 V N 3.883 123.835 119.914 0.063 0.000 3.147 202 V HA 0.431 4.550 4.120 -0.002 0.000 0.306 202 V C -0.908 175.197 176.094 0.017 0.000 1.209 202 V CA -0.798 61.522 62.300 0.033 0.000 1.023 202 V CB 2.505 34.346 31.823 0.030 0.000 1.059 202 V HN 0.905 nan 8.190 nan 0.000 0.435 203 D N 3.065 123.465 120.400 0.000 0.000 2.470 203 D HA 0.180 4.819 4.640 -0.002 0.000 0.226 203 D C 1.061 177.356 176.300 -0.009 0.000 1.196 203 D CA 0.297 54.294 54.000 -0.005 0.000 0.979 203 D CB 1.061 41.853 40.800 -0.013 0.000 1.059 203 D HN 0.326 nan 8.370 nan 0.000 0.515 204 V N 3.059 122.974 119.914 0.001 0.000 2.287 204 V HA -0.291 3.827 4.120 -0.002 0.000 0.248 204 V C 2.581 178.669 176.094 -0.010 0.000 1.053 204 V CA 2.216 64.509 62.300 -0.011 0.000 1.027 204 V CB -0.754 31.082 31.823 0.021 0.000 0.646 204 V HN 0.620 nan 8.190 nan 0.000 0.447 205 S N 0.405 116.116 115.700 0.019 0.000 2.368 205 S HA -0.280 4.189 4.470 -0.002 0.000 0.225 205 S C 1.789 176.395 174.600 0.010 0.000 1.030 205 S CA 1.767 59.986 58.200 0.031 0.000 0.999 205 S CB -0.643 62.584 63.200 0.044 0.000 0.844 205 S HN 0.643 nan 8.310 nan 0.000 0.459 206 D N 1.356 121.755 120.400 -0.001 0.000 2.144 206 D HA -0.069 4.570 4.640 -0.002 0.000 0.199 206 D C 1.926 178.207 176.300 -0.031 0.000 0.984 206 D CA 1.134 55.128 54.000 -0.009 0.000 0.834 206 D CB -0.377 40.419 40.800 -0.008 0.000 0.955 206 D HN 0.455 nan 8.370 nan 0.000 0.465 207 L N -0.160 121.030 121.223 -0.055 0.000 1.994 207 L HA -0.119 4.220 4.340 -0.002 0.000 0.208 207 L C 2.275 179.048 176.870 -0.162 0.000 1.071 207 L CA 1.111 55.886 54.840 -0.109 0.000 0.745 207 L CB -0.243 41.725 42.059 -0.152 0.000 0.892 207 L HN 0.144 nan 8.230 nan 0.000 0.431 208 L N -0.071 121.063 121.223 -0.148 0.000 2.083 208 L HA -0.247 4.092 4.340 -0.002 0.000 0.209 208 L C 2.271 179.112 176.870 -0.049 0.000 1.083 208 L CA 1.531 56.302 54.840 -0.116 0.000 0.752 208 L CB -0.746 41.314 42.059 0.002 0.000 0.899 208 L HN 0.431 nan 8.230 nan 0.000 0.433 209 D N -0.611 119.772 120.400 -0.029 0.000 2.097 209 D HA -0.209 4.430 4.640 -0.002 0.000 0.195 209 D C 2.230 178.495 176.300 -0.059 0.000 0.989 209 D CA 1.196 55.173 54.000 -0.039 0.000 0.827 209 D CB 0.138 40.933 40.800 -0.008 0.000 0.966 209 D HN 0.108 nan 8.370 nan 0.000 0.456 210 Q N 0.188 119.964 119.800 -0.041 0.000 2.084 210 Q HA -0.063 4.276 4.340 -0.002 0.000 0.202 210 Q C 2.266 178.261 176.000 -0.008 0.000 0.978 210 Q CA 1.465 57.254 55.803 -0.024 0.000 0.844 210 Q CB -0.913 27.819 28.738 -0.010 0.000 0.898 210 Q HN 0.421 nan 8.270 nan 0.000 0.426 211 A N 1.359 124.176 122.820 -0.005 0.000 1.902 211 A HA -0.208 4.111 4.320 -0.002 0.000 0.217 211 A C 2.196 179.805 177.584 0.042 0.000 1.181 211 A CA 1.575 53.655 52.037 0.071 0.000 0.623 211 A CB -0.475 18.580 19.000 0.092 0.000 0.818 211 A HN 0.171 nan 8.150 nan 0.000 0.443 212 R N -0.021 120.467 120.500 -0.021 0.000 2.080 212 R HA -0.175 4.163 4.340 -0.002 0.000 0.236 212 R C 2.182 178.425 176.300 -0.095 0.000 1.137 212 R CA 2.223 58.272 56.100 -0.084 0.000 0.943 212 R CB -0.629 29.517 30.300 -0.256 0.000 0.846 212 R HN 0.741 nan 8.270 nan 0.000 0.431 213 Q N -0.395 119.346 119.800 -0.099 0.000 2.226 213 Q HA -0.121 4.218 4.340 -0.002 0.000 0.204 213 Q C 2.203 178.188 176.000 -0.026 0.000 0.975 213 Q CA 1.399 57.160 55.803 -0.069 0.000 0.866 213 Q CB -0.029 28.674 28.738 -0.058 0.000 0.915 213 Q HN 0.348 nan 8.270 nan 0.000 0.440 214 R N -0.937 119.560 120.500 -0.006 0.000 2.161 214 R HA 0.029 4.368 4.340 -0.002 0.000 0.213 214 R C 1.069 177.377 176.300 0.012 0.000 1.055 214 R CA 0.801 56.903 56.100 0.005 0.000 0.996 214 R CB 0.311 30.620 30.300 0.015 0.000 0.901 214 R HN 0.353 nan 8.270 nan 0.000 0.456 215 G N 1.901 110.723 108.800 0.037 0.000 2.141 215 G HA2 -0.164 3.794 3.960 -0.002 0.000 0.195 215 G HA3 -0.164 3.794 3.960 -0.002 0.000 0.195 215 G C -0.730 174.237 174.900 0.111 0.000 1.012 215 G CA -0.313 44.832 45.100 0.076 0.000 0.696 215 G HN 0.188 nan 8.290 nan 0.000 0.508 216 D N 0.049 120.516 120.400 0.112 0.000 2.382 216 D HA 0.396 5.035 4.640 -0.002 0.000 0.245 216 D C 0.666 177.140 176.300 0.291 0.000 1.120 216 D CA 0.020 54.090 54.000 0.116 0.000 0.890 216 D CB 0.353 41.246 40.800 0.154 0.000 1.201 216 D HN -0.033 nan 8.370 nan 0.000 0.433 217 F N 1.290 121.178 119.950 -0.102 0.000 2.506 217 F HA 0.144 4.670 4.527 -0.001 0.000 0.371 217 F C 0.571 176.378 175.800 0.011 0.000 1.078 217 F CA -0.602 57.284 58.000 -0.189 0.000 1.195 217 F CB 0.202 38.729 39.000 -0.789 0.000 1.099 217 F HN -0.126 nan 8.300 nan 0.000 0.548 218 V N 5.772 125.912 119.914 0.377 0.000 2.680 218 V HA 0.496 4.615 4.120 -0.002 0.000 0.309 218 V C -0.313 175.938 176.094 0.262 0.000 1.052 218 V CA -0.951 61.491 62.300 0.236 0.000 0.908 218 V CB 2.166 34.030 31.823 0.068 0.000 1.001 218 V HN 0.703 nan 8.190 nan 0.000 0.431 219 M N 4.503 124.156 119.600 0.089 0.000 2.190 219 M HA 0.655 5.134 4.480 -0.002 0.000 0.312 219 M C -1.952 174.322 176.300 -0.043 0.000 0.990 219 M CA -0.121 55.252 55.300 0.120 0.000 0.927 219 M CB 1.315 34.038 32.600 0.205 0.000 1.571 219 M HN 0.482 nan 8.290 nan 0.000 0.427 220 F N 2.944 122.995 119.950 0.169 0.000 2.404 220 F HA 0.401 4.927 4.527 -0.002 0.000 0.354 220 F C 0.244 176.229 175.800 0.307 0.000 1.122 220 F CA -0.410 57.732 58.000 0.238 0.000 1.080 220 F CB 1.151 40.228 39.000 0.128 0.000 1.131 220 F HN 0.515 nan 8.300 nan 0.000 0.471 221 E N 2.808 123.272 120.200 0.439 0.000 2.113 221 E HA 0.477 4.825 4.350 -0.002 0.000 0.273 221 E C -0.109 176.578 176.600 0.146 0.000 0.924 221 E CA -0.603 55.961 56.400 0.273 0.000 0.764 221 E CB 1.098 30.872 29.700 0.123 0.000 1.104 221 E HN 0.815 nan 8.360 nan 0.000 0.406 222 G N 2.710 111.618 108.800 0.179 0.000 2.444 222 G HA2 0.532 4.491 3.960 -0.002 0.000 0.268 222 G HA3 0.532 4.491 3.960 -0.002 0.000 0.268 222 G C -0.665 174.255 174.900 0.034 0.000 1.203 222 G CA -0.181 44.886 45.100 -0.055 0.000 0.835 222 G HN 0.595 nan 8.290 nan 0.000 0.543 223 A N 1.020 123.805 122.820 -0.057 0.000 2.322 223 A HA 0.808 5.127 4.320 -0.002 0.000 0.327 223 A C 0.287 177.890 177.584 0.032 0.000 1.134 223 A CA -0.249 51.839 52.037 0.086 0.000 0.831 223 A CB 0.944 19.991 19.000 0.079 0.000 1.288 223 A HN 0.890 nan 8.150 nan 0.000 0.472 224 Q N -1.501 118.318 119.800 0.031 0.000 0.899 224 Q HA -0.050 4.288 4.340 -0.002 0.000 0.367 224 Q C 0.278 176.289 176.000 0.018 0.000 1.049 224 Q CA 2.180 57.996 55.803 0.022 0.000 0.458 224 Q CB -1.399 27.360 28.738 0.034 0.000 5.210 224 Q HN 1.957 nan 8.270 nan 0.000 0.435 225 G N -2.846 105.969 108.800 0.024 0.000 2.695 225 G HA2 0.507 4.466 3.960 -0.002 0.000 0.290 225 G HA3 0.507 4.466 3.960 -0.002 0.000 0.290 225 G C 0.197 175.085 174.900 -0.020 0.000 1.410 225 G CA 0.026 45.126 45.100 -0.000 0.000 0.844 225 G HN 0.438 nan 8.290 nan 0.000 0.478 226 T N 0.735 115.255 114.554 -0.055 0.000 2.620 226 T HA -0.180 4.169 4.350 -0.002 0.000 0.267 226 T C 2.220 176.880 174.700 -0.067 0.000 1.044 226 T CA 1.487 63.553 62.100 -0.057 0.000 1.161 226 T CB -0.358 68.458 68.868 -0.086 0.000 0.862 226 T HN 0.260 nan 8.240 nan 0.000 0.438 227 L N 0.404 121.496 121.223 -0.219 0.000 2.622 227 L HA 0.150 4.489 4.340 -0.002 0.000 0.233 227 L C 1.625 178.516 176.870 0.036 0.000 1.156 227 L CA 0.457 55.194 54.840 -0.172 0.000 0.866 227 L CB -0.348 41.379 42.059 -0.552 0.000 0.980 227 L HN 0.282 nan 8.230 nan 0.000 0.448 228 L N -1.279 119.977 121.223 0.055 0.000 2.640 228 L HA 0.125 4.464 4.340 -0.002 0.000 0.230 228 L C 0.865 177.780 176.870 0.074 0.000 1.123 228 L CA -0.149 54.751 54.840 0.099 0.000 0.900 228 L CB 0.090 42.206 42.059 0.096 0.000 1.146 228 L HN 0.173 nan 8.230 nan 0.000 0.484 229 D N 0.878 121.324 120.400 0.077 0.000 2.488 229 D HA -0.105 4.534 4.640 -0.002 0.000 0.238 229 D C 1.170 177.513 176.300 0.071 0.000 1.138 229 D CA 0.074 54.122 54.000 0.080 0.000 0.873 229 D CB 1.499 42.381 40.800 0.136 0.000 1.183 229 D HN 0.009 nan 8.370 nan 0.000 0.458 230 I N 3.630 124.216 120.570 0.027 0.000 2.361 230 I HA -0.223 3.946 4.170 -0.002 0.000 0.251 230 I C 1.466 177.582 176.117 -0.002 0.000 1.133 230 I CA 1.533 62.853 61.300 0.034 0.000 1.413 230 I CB -0.031 37.944 38.000 -0.041 0.000 1.073 230 I HN 0.425 nan 8.210 nan 0.000 0.424 231 D N -1.123 119.211 120.400 -0.110 0.000 2.320 231 D HA -0.022 4.617 4.640 -0.002 0.000 0.228 231 D C 1.766 177.847 176.300 -0.366 0.000 0.978 231 D CA 0.878 54.686 54.000 -0.319 0.000 0.905 231 D CB -0.131 40.354 40.800 -0.526 0.000 1.051 231 D HN 0.448 nan 8.370 nan 0.000 0.471 232 H N 0.404 119.497 119.070 0.037 0.000 2.548 232 H HA 0.214 4.768 4.556 -0.002 0.000 0.265 232 H C 1.289 176.685 175.328 0.112 0.000 0.969 232 H CA 0.202 56.288 56.048 0.063 0.000 1.155 232 H CB 0.316 30.101 29.762 0.038 0.000 1.394 232 H HN 0.005 nan 8.280 nan 0.000 0.570 233 G N 0.778 109.684 108.800 0.177 0.000 2.563 233 G HA2 0.097 4.056 3.960 -0.002 0.000 0.283 233 G HA3 0.097 4.056 3.960 -0.002 0.000 0.283 233 G C 0.455 175.487 174.900 0.220 0.000 1.309 233 G CA -0.138 45.070 45.100 0.179 0.000 1.022 233 G HN 0.266 nan 8.290 nan 0.000 0.501 234 T N -1.721 112.928 114.554 0.157 0.000 4.508 234 T HA 0.108 4.457 4.350 -0.002 0.000 0.232 234 T C 0.197 175.007 174.700 0.182 0.000 1.027 234 T CA -0.522 61.635 62.100 0.094 0.000 0.999 234 T CB -1.056 67.679 68.868 -0.222 0.000 1.402 234 T HN 0.329 nan 8.240 nan 0.000 1.003 235 Y N 3.740 124.097 120.300 0.096 0.000 2.805 235 Y HA 0.151 4.700 4.550 -0.002 0.000 0.337 235 Y C -1.257 174.675 175.900 0.053 0.000 1.252 235 Y CA -1.511 56.617 58.100 0.047 0.000 1.515 235 Y CB 0.965 39.443 38.460 0.030 0.000 1.305 235 Y HN 0.279 nan 8.280 nan 0.000 0.600 236 P HA -0.052 nan 4.420 nan 0.000 0.255 236 P C -0.835 176.047 177.300 -0.697 0.000 1.248 236 P CA 0.705 63.072 63.100 -1.222 0.000 0.807 236 P CB -0.105 30.886 31.700 -1.182 0.000 1.150 237 Y N 1.630 121.810 120.300 -0.200 0.000 2.724 237 Y HA 0.205 4.754 4.550 -0.002 0.000 0.354 237 Y C 1.291 177.149 175.900 -0.070 0.000 1.270 237 Y CA -0.262 57.763 58.100 -0.125 0.000 1.902 237 Y CB -0.549 37.843 38.460 -0.114 0.000 1.981 237 Y HN -0.107 nan 8.280 nan 0.000 0.428 238 V N -2.993 116.918 119.914 -0.005 0.000 3.103 238 V HA 0.666 4.784 4.120 -0.002 0.000 0.311 238 V C -0.265 175.835 176.094 0.010 0.000 1.322 238 V CA -1.031 61.294 62.300 0.041 0.000 1.063 238 V CB 1.835 33.708 31.823 0.083 0.000 1.090 238 V HN 0.123 nan 8.190 nan 0.000 0.462 239 T N -0.632 113.935 114.554 0.022 0.000 2.944 239 T HA 0.423 4.772 4.350 -0.002 0.000 0.284 239 T C 0.835 175.515 174.700 -0.033 0.000 1.010 239 T CA 0.318 62.420 62.100 0.003 0.000 1.025 239 T CB 1.490 70.367 68.868 0.016 0.000 1.079 239 T HN 0.902 nan 8.240 nan 0.000 0.516 240 S N 1.629 117.287 115.700 -0.069 0.000 2.650 240 S HA 0.162 4.630 4.470 -0.002 0.000 0.219 240 S C 0.523 174.815 174.600 -0.514 0.000 0.960 240 S CA -0.322 57.767 58.200 -0.186 0.000 0.925 240 S CB -0.325 62.839 63.200 -0.060 0.000 0.775 240 S HN 0.771 nan 8.310 nan 0.000 0.525 241 S N 0.803 116.259 115.700 -0.408 0.000 2.634 241 S HA 0.491 4.960 4.470 -0.002 0.000 0.296 241 S C -0.926 173.588 174.600 -0.143 0.000 1.104 241 S CA -1.171 56.765 58.200 -0.439 0.000 0.920 241 S CB 0.715 63.686 63.200 -0.381 0.000 1.111 241 S HN 0.165 nan 8.310 nan 0.000 0.493 242 N N 1.593 120.252 118.700 -0.068 0.000 2.399 242 N HA 0.221 4.960 4.740 -0.002 0.000 0.259 242 N C 1.173 176.737 175.510 0.089 0.000 1.160 242 N CA 0.036 53.104 53.050 0.030 0.000 0.946 242 N CB 0.955 39.476 38.487 0.056 0.000 1.156 242 N HN 0.818 nan 8.380 nan 0.000 0.489 243 T N -1.882 112.721 114.554 0.081 0.000 3.085 243 T HA -0.081 4.268 4.350 -0.002 0.000 0.263 243 T C 1.050 175.836 174.700 0.144 0.000 1.127 243 T CA 0.122 62.285 62.100 0.104 0.000 1.103 243 T CB -0.413 68.491 68.868 0.060 0.000 0.921 243 T HN 0.483 nan 8.240 nan 0.000 0.510 244 T N -0.445 114.177 114.554 0.113 0.000 2.813 244 T HA 0.608 4.957 4.350 -0.002 0.000 0.297 244 T C 1.733 176.464 174.700 0.052 0.000 1.036 244 T CA -0.246 61.893 62.100 0.064 0.000 1.044 244 T CB 0.962 69.842 68.868 0.021 0.000 0.993 244 T HN 0.211 nan 8.240 nan 0.000 0.535 245 A N 1.037 123.841 122.820 -0.026 0.000 2.139 245 A HA 0.059 4.377 4.320 -0.002 0.000 0.221 245 A C 2.362 179.843 177.584 -0.172 0.000 1.159 245 A CA 1.662 53.629 52.037 -0.117 0.000 0.662 245 A CB -1.546 17.370 19.000 -0.141 0.000 0.796 245 A HN 1.106 nan 8.150 nan 0.000 0.463 246 G N -0.891 107.848 108.800 -0.100 0.000 2.484 246 G HA2 0.134 4.093 3.960 -0.002 0.000 0.218 246 G HA3 0.134 4.093 3.960 -0.002 0.000 0.218 246 G C 1.302 176.149 174.900 -0.089 0.000 1.130 246 G CA 0.926 45.967 45.100 -0.098 0.000 0.784 246 G HN 0.676 nan 8.290 nan 0.000 0.543 247 G N 0.250 109.030 108.800 -0.032 0.000 2.598 247 G HA2 0.015 3.973 3.960 -0.002 0.000 0.215 247 G HA3 0.015 3.973 3.960 -0.002 0.000 0.215 247 G C 1.573 176.424 174.900 -0.081 0.000 1.131 247 G CA 0.773 45.914 45.100 0.067 0.000 0.785 247 G HN 0.288 nan 8.290 nan 0.000 0.539 248 V N 1.304 120.896 119.914 -0.536 0.000 2.261 248 V HA -0.142 3.976 4.120 -0.002 0.000 0.246 248 V C 3.248 179.079 176.094 -0.438 0.000 1.047 248 V CA 2.196 63.943 62.300 -0.921 0.000 1.015 248 V CB -0.652 30.539 31.823 -1.054 0.000 0.642 248 V HN 0.440 nan 8.190 nan 0.000 0.446 249 A N 0.380 123.011 122.820 -0.314 0.000 1.897 249 A HA -0.180 4.139 4.320 -0.002 0.000 0.215 249 A C 2.478 180.026 177.584 -0.059 0.000 1.181 249 A CA 2.251 54.186 52.037 -0.171 0.000 0.620 249 A CB -0.921 17.986 19.000 -0.155 0.000 0.821 249 A HN 0.632 nan 8.150 nan 0.000 0.443 250 T N -3.003 111.530 114.554 -0.035 0.000 2.821 250 T HA 0.058 4.407 4.350 -0.002 0.000 0.267 250 T C 1.674 176.421 174.700 0.078 0.000 1.046 250 T CA 1.517 63.633 62.100 0.025 0.000 1.139 250 T CB -0.573 68.316 68.868 0.034 0.000 0.871 250 T HN 0.385 nan 8.240 nan 0.000 0.454 251 G N 0.485 109.355 108.800 0.117 0.000 2.985 251 G HA2 0.252 4.210 3.960 -0.002 0.000 0.209 251 G HA3 0.252 4.210 3.960 -0.002 0.000 0.209 251 G C 1.433 176.465 174.900 0.220 0.000 1.165 251 G CA 0.601 45.825 45.100 0.207 0.000 0.776 251 G HN 0.714 nan 8.290 nan 0.000 0.541 252 S N -2.692 113.109 115.700 0.169 0.000 2.769 252 S HA 0.405 4.874 4.470 -0.002 0.000 0.258 252 S C 1.638 176.321 174.600 0.139 0.000 1.080 252 S CA 1.050 59.374 58.200 0.207 0.000 0.943 252 S CB 0.496 63.917 63.200 0.368 0.000 0.893 252 S HN 1.359 nan 8.310 nan 0.000 0.490 253 G N 1.248 110.105 108.800 0.094 0.000 2.176 253 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.232 253 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.232 253 G C -0.182 174.765 174.900 0.079 0.000 0.986 253 G CA 0.056 45.199 45.100 0.072 0.000 0.643 253 G HN 0.792 nan 8.290 nan 0.000 0.522 254 L N 2.147 123.428 121.223 0.096 0.000 2.397 254 L HA 0.711 5.049 4.340 -0.002 0.000 0.271 254 L C 1.115 178.032 176.870 0.079 0.000 1.148 254 L CA 0.388 55.309 54.840 0.135 0.000 0.825 254 L CB 0.802 42.973 42.059 0.187 0.000 1.117 254 L HN 0.459 nan 8.230 nan 0.000 0.456 255 G N 4.931 113.834 108.800 0.172 0.000 2.380 255 G HA2 0.226 4.185 3.960 -0.002 0.000 0.242 255 G HA3 0.226 4.185 3.960 -0.002 0.000 0.242 255 G C -1.654 173.152 174.900 -0.157 0.000 1.298 255 G CA -0.484 44.611 45.100 -0.009 0.000 0.878 255 G HN 0.747 nan 8.290 nan 0.000 0.542 256 P HA -0.187 nan 4.420 nan 0.000 0.216 256 P C 1.377 178.523 177.300 -0.257 0.000 1.150 256 P CA 0.974 63.950 63.100 -0.208 0.000 0.843 256 P CB 0.219 31.817 31.700 -0.170 0.000 0.787 257 R N -1.542 118.718 120.500 -0.401 0.000 2.357 257 R HA -0.067 4.271 4.340 -0.002 0.000 0.202 257 R C 0.949 177.015 176.300 -0.389 0.000 1.047 257 R CA 0.669 56.510 56.100 -0.431 0.000 1.034 257 R CB -0.452 29.535 30.300 -0.522 0.000 0.875 257 R HN 0.336 nan 8.270 nan 0.000 0.473 258 Y N -0.591 119.684 120.300 -0.041 0.000 2.571 258 Y HA 0.167 4.716 4.550 -0.002 0.000 0.275 258 Y C 0.326 176.216 175.900 -0.017 0.000 1.179 258 Y CA -0.883 57.212 58.100 -0.008 0.000 1.242 258 Y CB 0.367 38.841 38.460 0.024 0.000 1.126 258 Y HN -0.288 nan 8.280 nan 0.000 0.524 259 V N 1.923 121.848 119.914 0.018 0.000 2.385 259 V HA 0.098 4.216 4.120 -0.002 0.000 0.269 259 V C 0.438 176.542 176.094 0.017 0.000 1.043 259 V CA -0.214 62.069 62.300 -0.029 0.000 0.906 259 V CB 1.254 32.993 31.823 -0.139 0.000 0.995 259 V HN 0.298 nan 8.190 nan 0.000 0.467 260 D N 2.929 123.372 120.400 0.070 0.000 2.388 260 D HA 0.092 4.731 4.640 -0.002 0.000 0.208 260 D C -0.237 176.127 176.300 0.106 0.000 1.035 260 D CA 0.870 54.919 54.000 0.082 0.000 0.875 260 D CB 0.901 41.767 40.800 0.110 0.000 0.984 260 D HN 0.524 nan 8.370 nan 0.000 0.508 261 Y N 0.496 120.749 120.300 -0.077 0.000 2.424 261 Y HA 0.291 4.840 4.550 -0.002 0.000 0.323 261 Y C -1.907 173.922 175.900 -0.120 0.000 1.174 261 Y CA -0.902 57.131 58.100 -0.112 0.000 1.060 261 Y CB 1.425 39.798 38.460 -0.145 0.000 1.314 261 Y HN -0.382 nan 8.280 nan 0.000 0.439 262 V N 7.339 127.097 119.914 -0.260 0.000 2.350 262 V HA 0.404 4.522 4.120 -0.002 0.000 0.285 262 V C -0.865 175.123 176.094 -0.177 0.000 1.014 262 V CA -0.681 61.534 62.300 -0.142 0.000 0.831 262 V CB 1.306 33.011 31.823 -0.197 0.000 1.000 262 V HN 0.628 nan 8.190 nan 0.000 0.433 263 L N 5.053 126.333 121.223 0.095 0.000 2.264 263 L HA 0.835 5.174 4.340 -0.002 0.000 0.289 263 L C 0.635 177.540 176.870 0.058 0.000 1.044 263 L CA 0.344 55.272 54.840 0.146 0.000 0.807 263 L CB 1.148 43.352 42.059 0.242 0.000 1.192 263 L HN 0.664 nan 8.230 nan 0.000 0.425 264 G N 6.367 115.174 108.800 0.011 0.000 2.319 264 G HA2 0.471 4.429 3.960 -0.002 0.000 0.308 264 G HA3 0.471 4.429 3.960 -0.002 0.000 0.308 264 G C -0.430 174.617 174.900 0.245 0.000 1.117 264 G CA -0.569 44.590 45.100 0.099 0.000 0.903 264 G HN 0.474 nan 8.290 nan 0.000 0.436 265 I N 2.731 123.402 120.570 0.168 0.000 2.416 265 I HA 0.220 4.389 4.170 -0.002 0.000 0.288 265 I C -0.202 175.986 176.117 0.119 0.000 1.051 265 I CA -0.853 60.528 61.300 0.136 0.000 1.375 265 I CB 1.087 39.135 38.000 0.079 0.000 1.407 265 I HN 0.225 nan 8.210 nan 0.000 0.516 266 L N 7.561 128.835 121.223 0.084 0.000 2.372 266 L HA 0.426 4.764 4.340 -0.002 0.000 0.273 266 L C -0.136 176.714 176.870 -0.034 0.000 0.989 266 L CA -0.495 54.326 54.840 -0.030 0.000 0.841 266 L CB 1.062 42.966 42.059 -0.258 0.000 1.225 266 L HN 0.529 nan 8.230 nan 0.000 0.414 267 K N 3.599 123.969 120.400 -0.050 0.000 2.298 267 K HA 0.459 4.778 4.320 -0.002 0.000 0.280 267 K C 1.200 177.790 176.600 -0.015 0.000 1.032 267 K CA 0.567 56.801 56.287 -0.088 0.000 0.958 267 K CB 1.585 33.942 32.500 -0.239 0.000 0.978 267 K HN 0.802 nan 8.250 nan 0.000 0.472 268 A N 4.125 127.012 122.820 0.111 0.000 2.139 268 A HA -0.095 4.224 4.320 -0.002 0.000 0.221 268 A C 0.044 177.935 177.584 0.511 0.000 1.159 268 A CA 1.292 53.555 52.037 0.377 0.000 0.662 268 A CB -0.799 18.489 19.000 0.481 0.000 0.796 268 A HN 0.769 nan 8.150 nan 0.000 0.463 269 Y N -4.719 115.728 120.300 0.245 0.000 2.818 269 Y HA 0.758 5.307 4.550 -0.002 0.000 0.322 269 Y C -0.118 175.929 175.900 0.245 0.000 1.323 269 Y CA -1.132 57.122 58.100 0.258 0.000 1.090 269 Y CB 0.443 38.989 38.460 0.143 0.000 1.328 269 Y HN -0.183 nan 8.280 nan 0.000 0.482 270 S N 0.223 116.156 115.700 0.389 0.000 2.621 270 S HA 0.812 5.281 4.470 -0.002 0.000 0.302 270 S C -0.790 173.954 174.600 0.240 0.000 1.093 270 S CA -0.370 58.033 58.200 0.338 0.000 1.017 270 S CB 1.704 65.299 63.200 0.657 0.000 1.077 270 S HN 0.899 nan 8.310 nan 0.000 0.517 271 T N -0.173 114.378 114.554 -0.005 0.000 2.868 271 T HA 0.746 5.095 4.350 -0.002 0.000 0.306 271 T C -1.146 173.280 174.700 -0.457 0.000 1.224 271 T CA -1.010 61.008 62.100 -0.137 0.000 1.012 271 T CB 1.545 70.372 68.868 -0.068 0.000 1.221 271 T HN 0.534 nan 8.240 nan 0.000 0.499 272 R N 0.433 120.638 120.500 -0.491 0.000 2.604 272 R HA 0.659 4.998 4.340 -0.002 0.000 0.270 272 R C -1.683 174.442 176.300 -0.292 0.000 1.052 272 R CA -0.876 54.881 56.100 -0.573 0.000 0.902 272 R CB 2.660 32.346 30.300 -1.024 0.000 1.233 272 R HN 0.737 nan 8.270 nan 0.000 0.455 273 V N 0.113 119.907 119.914 -0.200 0.000 2.588 273 V HA 0.930 5.049 4.120 -0.002 0.000 0.304 273 V C 0.280 176.311 176.094 -0.104 0.000 1.042 273 V CA -0.412 61.814 62.300 -0.124 0.000 0.877 273 V CB 1.220 33.000 31.823 -0.071 0.000 0.996 273 V HN 1.063 nan 8.190 nan 0.000 0.425 274 G N 2.469 111.217 108.800 -0.086 0.000 2.612 274 G HA2 0.459 4.417 3.960 -0.002 0.000 0.686 274 G HA3 0.459 4.417 3.960 -0.002 0.000 0.686 274 G C -0.243 174.598 174.900 -0.097 0.000 1.274 274 G CA -0.027 45.041 45.100 -0.053 0.000 0.849 274 G HN 1.889 nan 8.290 nan 0.000 0.595 275 A N -0.620 122.158 122.820 -0.069 0.000 2.296 275 A HA 1.149 5.468 4.320 -0.002 0.000 0.264 275 A C 1.198 178.545 177.584 -0.396 0.000 1.097 275 A CA 1.100 52.996 52.037 -0.235 0.000 0.811 275 A CB 0.855 19.694 19.000 -0.267 0.000 1.072 275 A HN 2.945 nan 8.150 nan 0.000 0.495 276 G N -0.316 108.119 108.800 -0.609 0.000 2.317 276 G HA2 0.363 4.321 3.960 -0.002 0.000 0.445 276 G HA3 0.363 4.321 3.960 -0.002 0.000 0.445 276 G C -3.324 171.356 174.900 -0.367 0.000 1.486 276 G CA -0.419 44.356 45.100 -0.541 0.000 0.991 276 G HN 0.747 nan 8.290 nan 0.000 0.660 277 P HA 0.453 nan 4.420 nan 0.000 0.268 277 P C -0.885 176.328 177.300 -0.144 0.000 1.208 277 P CA 0.101 63.078 63.100 -0.205 0.000 0.777 277 P CB 0.643 32.149 31.700 -0.324 0.000 0.875 278 F N 3.761 123.611 119.950 -0.167 0.000 3.508 278 F HA 0.265 4.790 4.527 -0.002 0.000 0.414 278 F C -2.307 173.509 175.800 0.026 0.000 1.119 278 F CA -2.618 55.272 58.000 -0.183 0.000 1.383 278 F CB -0.113 38.628 39.000 -0.432 0.000 2.460 278 F HN 0.087 nan 8.300 nan 0.000 0.737 279 P HA -0.184 nan 4.420 nan 0.000 0.216 279 P C 1.461 178.823 177.300 0.103 0.000 1.167 279 P CA 2.806 66.018 63.100 0.186 0.000 0.914 279 P CB 0.069 31.890 31.700 0.202 0.000 0.793 280 T N -3.429 111.234 114.554 0.182 0.000 3.317 280 T HA 0.055 4.404 4.350 -0.002 0.000 0.250 280 T C 0.477 174.995 174.700 -0.303 0.000 1.106 280 T CA -0.279 61.947 62.100 0.211 0.000 0.986 280 T CB -0.960 68.241 68.868 0.554 0.000 1.010 280 T HN 0.158 nan 8.240 nan 0.000 0.560 281 E N 1.156 120.810 120.200 -0.911 0.000 2.414 281 E HA 0.212 4.561 4.350 -0.002 0.000 0.263 281 E C -0.723 175.411 176.600 -0.777 0.000 1.000 281 E CA -0.208 55.393 56.400 -1.330 0.000 0.914 281 E CB 0.356 29.228 29.700 -1.381 0.000 0.948 281 E HN 0.471 nan 8.360 nan 0.000 0.444 282 L N 5.647 126.398 121.223 -0.787 0.000 2.313 282 L HA 0.284 4.622 4.340 -0.002 0.000 0.283 282 L C -0.339 176.183 176.870 -0.580 0.000 1.013 282 L CA -0.536 53.999 54.840 -0.509 0.000 0.816 282 L CB 0.816 42.596 42.059 -0.466 0.000 1.236 282 L HN 0.732 nan 8.230 nan 0.000 0.419 283 F N -0.189 119.681 119.950 -0.134 0.000 2.654 283 F HA 0.106 4.632 4.527 -0.002 0.000 0.303 283 F C 0.921 176.671 175.800 -0.082 0.000 1.099 283 F CA -0.910 57.028 58.000 -0.105 0.000 1.270 283 F CB 0.210 39.159 39.000 -0.085 0.000 1.024 283 F HN 0.476 nan 8.300 nan 0.000 0.548 284 D N -0.304 120.126 120.400 0.050 0.000 2.539 284 D HA 0.062 4.701 4.640 -0.002 0.000 0.280 284 D C 1.178 177.460 176.300 -0.030 0.000 1.208 284 D CA -0.445 53.566 54.000 0.017 0.000 1.088 284 D CB 0.207 41.014 40.800 0.011 0.000 1.149 284 D HN 0.046 nan 8.370 nan 0.000 0.596 285 E N -1.110 119.072 120.200 -0.030 0.000 2.160 285 E HA -0.152 4.196 4.350 -0.002 0.000 0.195 285 E C 1.672 178.242 176.600 -0.049 0.000 0.991 285 E CA 1.749 58.129 56.400 -0.033 0.000 0.810 285 E CB -0.152 29.525 29.700 -0.039 0.000 0.742 285 E HN 0.514 nan 8.360 nan 0.000 0.466 286 T N -0.763 113.728 114.554 -0.105 0.000 2.821 286 T HA -0.099 4.249 4.350 -0.002 0.000 0.267 286 T C 1.695 176.275 174.700 -0.199 0.000 1.046 286 T CA 1.006 63.002 62.100 -0.174 0.000 1.139 286 T CB -0.445 68.268 68.868 -0.258 0.000 0.871 286 T HN 0.385 nan 8.240 nan 0.000 0.454 287 G N 1.549 110.218 108.800 -0.218 0.000 2.404 287 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.215 287 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.215 287 G C 1.569 176.366 174.900 -0.171 0.000 1.174 287 G CA 0.436 45.384 45.100 -0.252 0.000 0.780 287 G HN 0.351 nan 8.290 nan 0.000 0.537 288 E N 0.254 120.395 120.200 -0.098 0.000 2.038 288 E HA -0.149 4.200 4.350 -0.002 0.000 0.195 288 E C 2.094 178.664 176.600 -0.050 0.000 1.000 288 E CA 0.800 57.163 56.400 -0.061 0.000 0.803 288 E CB -0.607 29.083 29.700 -0.017 0.000 0.750 288 E HN 0.433 nan 8.360 nan 0.000 0.448 289 F N 1.774 121.622 119.950 -0.171 0.000 2.063 289 F HA -0.251 4.275 4.527 -0.002 0.000 0.298 289 F C 2.278 177.938 175.800 -0.233 0.000 1.109 289 F CA 1.504 59.396 58.000 -0.181 0.000 1.212 289 F CB -0.404 38.478 39.000 -0.196 0.000 0.973 289 F HN -0.066 nan 8.300 nan 0.000 0.480 290 L N -0.664 120.402 121.223 -0.262 0.000 2.042 290 L HA -0.295 4.043 4.340 -0.002 0.000 0.210 290 L C 2.873 179.502 176.870 -0.401 0.000 1.076 290 L CA 1.434 55.961 54.840 -0.521 0.000 0.749 290 L CB -1.046 40.670 42.059 -0.572 0.000 0.893 290 L HN 0.493 nan 8.230 nan 0.000 0.432 291 C N 0.205 119.353 119.300 -0.253 0.000 2.436 291 C HA -0.188 4.271 4.460 -0.002 0.000 0.277 291 C C 2.986 177.897 174.990 -0.131 0.000 1.241 291 C CA 1.148 60.059 59.018 -0.179 0.000 1.721 291 C CB -0.541 27.083 27.740 -0.194 0.000 2.043 291 C HN 0.438 nan 8.230 nan 0.000 0.472 292 K N -0.366 119.947 120.400 -0.146 0.000 2.009 292 K HA -0.177 4.142 4.320 -0.002 0.000 0.210 292 K C 2.296 178.790 176.600 -0.177 0.000 1.049 292 K CA 1.670 57.895 56.287 -0.102 0.000 0.929 292 K CB -0.304 32.128 32.500 -0.113 0.000 0.714 292 K HN 0.517 nan 8.250 nan 0.000 0.440 293 Q N -0.859 118.708 119.800 -0.387 0.000 2.124 293 Q HA -0.083 4.255 4.340 -0.002 0.000 0.202 293 Q C 1.879 177.757 176.000 -0.203 0.000 0.977 293 Q CA 1.605 57.161 55.803 -0.411 0.000 0.850 293 Q CB -0.148 28.100 28.738 -0.816 0.000 0.901 293 Q HN 0.465 nan 8.270 nan 0.000 0.429 294 G N 0.578 109.290 108.800 -0.147 0.000 3.189 294 G HA2 -0.053 3.906 3.960 -0.002 0.000 0.225 294 G HA3 -0.053 3.906 3.960 -0.002 0.000 0.225 294 G C 0.267 175.220 174.900 0.089 0.000 1.159 294 G CA -0.045 45.088 45.100 0.055 0.000 0.763 294 G HN 0.437 nan 8.290 nan 0.000 0.549 295 N N 1.087 119.827 118.700 0.066 0.000 2.686 295 N HA -0.172 4.567 4.740 -0.002 0.000 0.261 295 N C -0.282 175.366 175.510 0.229 0.000 1.001 295 N CA 0.402 53.553 53.050 0.168 0.000 0.764 295 N CB -0.678 37.878 38.487 0.116 0.000 0.898 295 N HN 0.276 nan 8.380 nan 0.000 0.544 296 E N 1.231 121.498 120.200 0.112 0.000 1.802 296 E HA 0.139 4.488 4.350 -0.002 0.000 0.265 296 E C -0.540 175.889 176.600 -0.286 0.000 1.168 296 E CA 0.284 56.666 56.400 -0.031 0.000 1.033 296 E CB -0.320 29.343 29.700 -0.061 0.000 1.095 296 E HN 0.357 nan 8.360 nan 0.000 0.436 297 F N -0.526 119.426 119.950 0.004 0.000 2.561 297 F HA 0.346 4.872 4.527 -0.002 0.000 0.313 297 F C 1.102 176.906 175.800 0.006 0.000 1.126 297 F CA -1.156 56.845 58.000 0.001 0.000 0.918 297 F CB 1.724 40.725 39.000 0.001 0.000 1.199 297 F HN 0.203 nan 8.300 nan 0.000 0.444 298 G N 1.127 110.013 108.800 0.143 0.000 2.254 298 G HA2 0.302 4.260 3.960 -0.002 0.000 0.253 298 G HA3 0.302 4.260 3.960 -0.002 0.000 0.253 298 G C 0.791 175.764 174.900 0.122 0.000 1.246 298 G CA 0.144 45.302 45.100 0.096 0.000 0.946 298 G HN 1.004 nan 8.290 nan 0.000 0.474 299 A N 2.579 125.462 122.820 0.106 0.000 2.225 299 A HA 0.061 4.380 4.320 -0.002 0.000 0.215 299 A C 2.137 179.856 177.584 0.225 0.000 1.164 299 A CA 1.941 54.052 52.037 0.124 0.000 0.710 299 A CB -0.023 19.015 19.000 0.065 0.000 0.780 299 A HN 0.580 nan 8.150 nan 0.000 0.473 300 T N -1.828 112.845 114.554 0.198 0.000 3.026 300 T HA 0.024 4.373 4.350 -0.002 0.000 0.245 300 T C 1.872 176.623 174.700 0.085 0.000 1.004 300 T CA 1.350 63.571 62.100 0.202 0.000 1.069 300 T CB 0.145 69.117 68.868 0.172 0.000 1.005 300 T HN 0.683 nan 8.240 nan 0.000 0.472 301 T N -1.554 113.045 114.554 0.075 0.000 2.985 301 T HA 0.452 4.800 4.350 -0.002 0.000 0.254 301 T C 1.881 176.626 174.700 0.073 0.000 1.021 301 T CA 0.836 62.967 62.100 0.052 0.000 0.957 301 T CB 0.291 69.179 68.868 0.034 0.000 1.047 301 T HN 0.449 nan 8.240 nan 0.000 0.511 302 G N 2.178 111.043 108.800 0.108 0.000 2.184 302 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.264 302 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.264 302 G C 0.247 175.291 174.900 0.240 0.000 0.975 302 G CA 0.038 45.226 45.100 0.146 0.000 0.642 302 G HN 0.681 nan 8.290 nan 0.000 0.536 303 R N 0.663 121.255 120.500 0.154 0.000 2.570 303 R HA 0.241 4.579 4.340 -0.002 0.000 0.277 303 R C 1.094 177.431 176.300 0.062 0.000 1.039 303 R CA -0.311 55.858 56.100 0.114 0.000 1.065 303 R CB 0.407 30.729 30.300 0.038 0.000 0.964 303 R HN 0.386 nan 8.270 nan 0.000 0.428 304 R N 3.383 123.861 120.500 -0.038 0.000 2.522 304 R HA -0.008 4.331 4.340 -0.002 0.000 0.284 304 R C -0.419 175.692 176.300 -0.315 0.000 1.032 304 R CA 0.199 56.016 56.100 -0.472 0.000 1.049 304 R CB 0.517 30.571 30.300 -0.409 0.000 0.956 304 R HN 0.498 nan 8.270 nan 0.000 0.422 305 R N 4.340 124.620 120.500 -0.367 0.000 2.349 305 R HA 0.221 4.559 4.340 -0.002 0.000 0.299 305 R C -0.104 176.086 176.300 -0.183 0.000 1.027 305 R CA -0.695 55.278 56.100 -0.213 0.000 0.958 305 R CB 1.226 31.433 30.300 -0.156 0.000 1.047 305 R HN 0.516 nan 8.270 nan 0.000 0.468 306 R N 1.361 121.783 120.500 -0.131 0.000 2.489 306 R HA 0.048 4.386 4.340 -0.002 0.000 0.287 306 R C 0.432 176.760 176.300 0.047 0.000 1.053 306 R CA 0.323 56.380 56.100 -0.071 0.000 1.036 306 R CB 0.446 30.750 30.300 0.005 0.000 0.966 306 R HN 0.666 nan 8.270 nan 0.000 0.432 307 T N -0.993 113.542 114.554 -0.032 0.000 2.942 307 T HA 0.831 5.180 4.350 -0.002 0.000 0.289 307 T C 0.254 174.895 174.700 -0.098 0.000 1.044 307 T CA -0.584 61.547 62.100 0.052 0.000 1.023 307 T CB 2.445 71.293 68.868 -0.034 0.000 1.123 307 T HN 0.699 nan 8.240 nan 0.000 0.512 308 G N -0.699 108.131 108.800 0.049 0.000 2.488 308 G HA2 0.475 4.433 3.960 -0.002 0.000 0.301 308 G HA3 0.475 4.433 3.960 -0.002 0.000 0.301 308 G C -1.923 173.020 174.900 0.070 0.000 1.339 308 G CA -1.273 43.733 45.100 -0.157 0.000 0.803 308 G HN 0.772 nan 8.290 nan 0.000 0.482 309 W N -0.525 120.913 121.300 0.230 0.000 2.161 309 W HA 0.542 5.201 4.660 -0.002 0.000 0.344 309 W C 0.615 177.376 176.519 0.403 0.000 1.262 309 W CA -0.591 56.930 57.345 0.294 0.000 1.270 309 W CB 0.834 30.435 29.460 0.235 0.000 1.126 309 W HN 0.399 nan 8.180 nan 0.000 0.598 310 L N 3.131 124.757 121.223 0.671 0.000 2.455 310 L HA 0.084 4.423 4.340 -0.002 0.000 0.272 310 L C -0.290 176.840 176.870 0.433 0.000 1.174 310 L CA 0.376 55.497 54.840 0.468 0.000 0.869 310 L CB -0.012 42.264 42.059 0.363 0.000 1.130 310 L HN 0.293 nan 8.230 nan 0.000 0.474 311 D N 2.898 123.522 120.400 0.373 0.000 2.460 311 D HA 0.211 4.850 4.640 -0.002 0.000 0.232 311 D C 0.610 177.004 176.300 0.158 0.000 1.079 311 D CA -0.181 54.020 54.000 0.335 0.000 0.864 311 D CB 1.265 42.362 40.800 0.496 0.000 1.048 311 D HN 0.731 nan 8.370 nan 0.000 0.523 312 T N 1.989 116.595 114.554 0.085 0.000 2.962 312 T HA -0.060 4.289 4.350 -0.002 0.000 0.270 312 T C 1.963 176.636 174.700 -0.045 0.000 1.088 312 T CA 0.644 62.744 62.100 0.001 0.000 1.127 312 T CB 0.305 69.162 68.868 -0.018 0.000 0.883 312 T HN 0.288 nan 8.240 nan 0.000 0.493 313 V N 1.680 121.532 119.914 -0.103 0.000 2.270 313 V HA -0.115 4.004 4.120 -0.002 0.000 0.245 313 V C 2.915 178.933 176.094 -0.126 0.000 1.043 313 V CA 1.651 63.788 62.300 -0.271 0.000 1.014 313 V CB -1.291 30.034 31.823 -0.830 0.000 0.645 313 V HN 0.498 nan 8.190 nan 0.000 0.447 314 A N 0.023 122.859 122.820 0.027 0.000 1.865 314 A HA -0.184 4.135 4.320 -0.002 0.000 0.217 314 A C 2.386 179.959 177.584 -0.019 0.000 1.191 314 A CA 2.221 54.315 52.037 0.094 0.000 0.623 314 A CB -0.908 18.181 19.000 0.148 0.000 0.826 314 A HN 0.317 nan 8.150 nan 0.000 0.444 315 V N -0.137 119.765 119.914 -0.021 0.000 2.469 315 V HA -0.271 3.847 4.120 -0.002 0.000 0.251 315 V C 2.614 178.741 176.094 0.054 0.000 1.064 315 V CA 2.269 64.570 62.300 0.001 0.000 1.066 315 V CB -0.833 30.975 31.823 -0.025 0.000 0.667 315 V HN 0.513 nan 8.190 nan 0.000 0.461 316 R N -0.575 119.934 120.500 0.015 0.000 2.115 316 R HA -0.127 4.212 4.340 -0.002 0.000 0.226 316 R C 2.481 178.770 176.300 -0.017 0.000 1.100 316 R CA 1.098 57.201 56.100 0.006 0.000 0.980 316 R CB -0.206 30.075 30.300 -0.033 0.000 0.875 316 R HN 0.307 nan 8.270 nan 0.000 0.445 317 R N 0.809 121.296 120.500 -0.021 0.000 2.075 317 R HA -0.020 4.319 4.340 -0.002 0.000 0.232 317 R C 1.896 178.172 176.300 -0.040 0.000 1.126 317 R CA 1.708 57.794 56.100 -0.023 0.000 0.963 317 R CB -0.532 29.778 30.300 0.017 0.000 0.858 317 R HN 0.195 nan 8.270 nan 0.000 0.435 318 A N -0.122 122.681 122.820 -0.029 0.000 1.883 318 A HA -0.132 4.187 4.320 -0.002 0.000 0.217 318 A C 2.307 179.860 177.584 -0.051 0.000 1.186 318 A CA 1.901 53.918 52.037 -0.034 0.000 0.624 318 A CB -0.943 18.058 19.000 0.001 0.000 0.822 318 A HN 0.171 nan 8.150 nan 0.000 0.444 319 V N 0.062 119.959 119.914 -0.029 0.000 2.250 319 V HA -0.397 3.722 4.120 -0.002 0.000 0.250 319 V C 2.761 178.778 176.094 -0.128 0.000 1.060 319 V CA 2.633 64.868 62.300 -0.108 0.000 1.030 319 V CB -0.981 30.803 31.823 -0.064 0.000 0.643 319 V HN 0.791 nan 8.190 nan 0.000 0.445 320 Q N -0.754 118.987 119.800 -0.098 0.000 2.002 320 Q HA -0.245 4.093 4.340 -0.002 0.000 0.204 320 Q C 2.205 178.124 176.000 -0.134 0.000 0.988 320 Q CA 2.020 57.759 55.803 -0.107 0.000 0.843 320 Q CB -0.189 28.497 28.738 -0.086 0.000 0.908 320 Q HN 0.471 nan 8.270 nan 0.000 0.420 321 L N 1.294 122.428 121.223 -0.148 0.000 2.127 321 L HA -0.174 4.165 4.340 -0.002 0.000 0.211 321 L C 1.718 178.483 176.870 -0.176 0.000 1.089 321 L CA 1.584 56.300 54.840 -0.207 0.000 0.757 321 L CB -0.587 41.333 42.059 -0.232 0.000 0.899 321 L HN 0.332 nan 8.230 nan 0.000 0.434 322 N N -0.962 117.650 118.700 -0.147 0.000 2.254 322 N HA 0.007 4.746 4.740 -0.002 0.000 0.190 322 N C 0.403 175.813 175.510 -0.168 0.000 1.107 322 N CA 0.868 53.833 53.050 -0.142 0.000 0.869 322 N CB 0.234 38.651 38.487 -0.117 0.000 0.983 322 N HN 0.304 nan 8.380 nan 0.000 0.487 323 S N 0.218 115.813 115.700 -0.175 0.000 3.711 323 S HA -0.190 4.278 4.470 -0.002 0.000 0.374 323 S C 0.266 174.717 174.600 -0.249 0.000 0.969 323 S CA 0.102 58.187 58.200 -0.191 0.000 1.198 323 S CB -2.621 60.477 63.200 -0.169 0.000 0.903 323 S HN 0.319 nan 8.310 nan 0.000 0.493 324 L N 0.593 121.643 121.223 -0.287 0.000 2.543 324 L HA 0.087 4.426 4.340 -0.002 0.000 0.285 324 L C 1.556 178.152 176.870 -0.457 0.000 1.236 324 L CA 0.397 54.996 54.840 -0.401 0.000 0.871 324 L CB 0.299 42.038 42.059 -0.533 0.000 1.121 324 L HN 0.540 nan 8.230 nan 0.000 0.501 325 S N 0.392 115.723 115.700 -0.615 0.000 2.527 325 S HA 0.292 4.761 4.470 -0.002 0.000 0.227 325 S C 0.433 174.698 174.600 -0.558 0.000 1.059 325 S CA 0.359 58.125 58.200 -0.723 0.000 0.919 325 S CB 1.088 63.435 63.200 -1.422 0.000 0.805 325 S HN 0.890 nan 8.310 nan 0.000 0.500 326 G N 0.053 108.549 108.800 -0.506 0.000 2.576 326 G HA2 0.608 4.567 3.960 -0.002 0.000 0.290 326 G HA3 0.608 4.567 3.960 -0.002 0.000 0.290 326 G C -1.741 173.038 174.900 -0.203 0.000 1.442 326 G CA -0.754 44.221 45.100 -0.207 0.000 0.792 326 G HN 0.155 nan 8.290 nan 0.000 0.491 327 F N -0.828 119.140 119.950 0.029 0.000 2.541 327 F HA 0.644 5.170 4.527 -0.002 0.000 0.331 327 F C 0.382 176.210 175.800 0.047 0.000 1.057 327 F CA -0.684 57.332 58.000 0.027 0.000 0.975 327 F CB 2.474 41.479 39.000 0.009 0.000 1.246 327 F HN 0.576 nan 8.300 nan 0.000 0.484 328 C N 4.129 123.600 119.300 0.285 0.000 2.344 328 C HA 0.659 5.118 4.460 -0.002 0.000 0.326 328 C C -0.974 174.091 174.990 0.124 0.000 1.201 328 C CA -0.847 58.268 59.018 0.161 0.000 1.410 328 C CB -0.397 27.415 27.740 0.119 0.000 2.070 328 C HN 0.702 nan 8.230 nan 0.000 0.445 329 L N 7.253 128.533 121.223 0.095 0.000 2.281 329 L HA 0.621 4.960 4.340 -0.002 0.000 0.285 329 L C 0.687 177.606 176.870 0.081 0.000 1.074 329 L CA 1.009 55.891 54.840 0.069 0.000 0.817 329 L CB 1.226 43.331 42.059 0.076 0.000 1.168 329 L HN 0.905 nan 8.230 nan 0.000 0.434 330 T N 0.892 115.488 114.554 0.071 0.000 2.932 330 T HA 0.469 4.817 4.350 -0.002 0.000 0.289 330 T C 0.155 174.917 174.700 0.103 0.000 1.039 330 T CA -0.743 61.400 62.100 0.072 0.000 1.024 330 T CB 1.404 70.296 68.868 0.039 0.000 1.090 330 T HN 0.623 nan 8.240 nan 0.000 0.496 331 K N 0.084 120.562 120.400 0.129 0.000 3.088 331 K HA -0.177 4.142 4.320 -0.002 0.000 0.273 331 K C 0.911 177.685 176.600 0.291 0.000 1.111 331 K CA 0.627 57.038 56.287 0.207 0.000 0.803 331 K CB -1.619 31.014 32.500 0.222 0.000 1.226 331 K HN 0.628 nan 8.250 nan 0.000 0.485 332 L N 2.119 123.498 121.223 0.260 0.000 2.079 332 L HA -0.201 4.138 4.340 -0.002 0.000 0.210 332 L C 2.203 179.291 176.870 0.364 0.000 1.081 332 L CA 2.586 57.622 54.840 0.327 0.000 0.752 332 L CB -0.286 41.930 42.059 0.262 0.000 0.896 332 L HN 0.357 nan 8.230 nan 0.000 0.433 333 D N -1.370 119.208 120.400 0.297 0.000 2.309 333 D HA -0.166 4.472 4.640 -0.002 0.000 0.212 333 D C 1.903 178.357 176.300 0.257 0.000 0.968 333 D CA 1.279 55.467 54.000 0.313 0.000 0.882 333 D CB -0.516 40.474 40.800 0.318 0.000 0.918 333 D HN 0.367 nan 8.370 nan 0.000 0.503 334 V N 1.019 121.062 119.914 0.215 0.000 2.759 334 V HA -0.151 3.967 4.120 -0.002 0.000 0.256 334 V C 2.451 178.556 176.094 0.018 0.000 1.080 334 V CA 0.862 63.201 62.300 0.066 0.000 1.101 334 V CB -0.427 31.446 31.823 0.083 0.000 0.698 334 V HN 0.265 nan 8.190 nan 0.000 0.477 335 L N -0.785 120.505 121.223 0.112 0.000 2.599 335 L HA 0.108 4.447 4.340 -0.002 0.000 0.230 335 L C 0.315 177.069 176.870 -0.193 0.000 1.141 335 L CA -0.075 54.744 54.840 -0.035 0.000 0.877 335 L CB -0.429 41.548 42.059 -0.137 0.000 1.009 335 L HN 0.279 nan 8.230 nan 0.000 0.447 336 D N 1.312 121.749 120.400 0.062 0.000 2.493 336 D HA 0.209 4.848 4.640 -0.002 0.000 0.240 336 D C 1.292 177.597 176.300 0.008 0.000 1.142 336 D CA 1.349 55.388 54.000 0.065 0.000 0.872 336 D CB 0.991 41.935 40.800 0.240 0.000 1.173 336 D HN 0.272 nan 8.370 nan 0.000 0.467 337 G N 1.621 110.357 108.800 -0.107 0.000 2.157 337 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.248 337 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.248 337 G C 0.241 174.986 174.900 -0.258 0.000 0.979 337 G CA -0.266 44.774 45.100 -0.100 0.000 0.650 337 G HN 0.461 nan 8.290 nan 0.000 0.529 338 L N 0.053 121.043 121.223 -0.387 0.000 2.326 338 L HA 0.441 4.780 4.340 -0.002 0.000 0.278 338 L C 1.719 178.398 176.870 -0.319 0.000 1.092 338 L CA -0.423 54.162 54.840 -0.425 0.000 0.810 338 L CB 1.400 43.211 42.059 -0.414 0.000 1.153 338 L HN 0.143 nan 8.230 nan 0.000 0.439 339 K N 2.435 122.692 120.400 -0.239 0.000 2.026 339 K HA -0.015 4.304 4.320 -0.002 0.000 0.208 339 K C 0.050 176.563 176.600 -0.146 0.000 1.048 339 K CA 1.591 57.783 56.287 -0.158 0.000 0.929 339 K CB 0.278 32.704 32.500 -0.124 0.000 0.713 339 K HN 0.612 nan 8.250 nan 0.000 0.439 340 E N -1.005 119.105 120.200 -0.149 0.000 2.393 340 E HA 0.421 4.770 4.350 -0.002 0.000 0.273 340 E C -1.720 174.776 176.600 -0.173 0.000 0.918 340 E CA -1.054 55.256 56.400 -0.149 0.000 0.773 340 E CB 2.690 32.310 29.700 -0.133 0.000 1.275 340 E HN -0.145 nan 8.360 nan 0.000 0.451 341 V N 1.766 121.531 119.914 -0.249 0.000 2.709 341 V HA 0.367 4.486 4.120 -0.002 0.000 0.308 341 V C -1.336 174.406 176.094 -0.585 0.000 1.062 341 V CA -0.592 61.512 62.300 -0.327 0.000 0.901 341 V CB 1.915 33.585 31.823 -0.255 0.000 1.003 341 V HN 0.513 nan 8.190 nan 0.000 0.425 342 K N 6.027 125.610 120.400 -1.362 0.000 2.270 342 K HA 0.692 5.011 4.320 -0.002 0.000 0.255 342 K C -1.463 174.927 176.600 -0.351 0.000 0.936 342 K CA -0.611 55.020 56.287 -1.094 0.000 0.809 342 K CB 2.383 33.672 32.500 -2.019 0.000 1.131 342 K HN 0.463 nan 8.250 nan 0.000 0.427 343 L N 2.316 123.536 121.223 -0.005 0.000 2.333 343 L HA 0.338 4.677 4.340 -0.002 0.000 0.280 343 L C -0.286 176.763 176.870 0.297 0.000 1.004 343 L CA -1.016 53.936 54.840 0.187 0.000 0.820 343 L CB 1.762 43.870 42.059 0.081 0.000 1.247 343 L HN 0.737 nan 8.230 nan 0.000 0.416 344 C N 4.196 123.711 119.300 0.357 0.000 2.629 344 C HA 0.285 4.744 4.460 -0.002 0.000 0.410 344 C C 1.586 176.613 174.990 0.061 0.000 1.339 344 C CA -0.275 58.838 59.018 0.158 0.000 1.810 344 C CB 0.025 27.866 27.740 0.168 0.000 2.549 344 C HN 0.727 nan 8.230 nan 0.000 0.589 345 V N 3.474 123.387 119.914 -0.003 0.000 3.645 345 V HA 0.620 4.738 4.120 -0.002 0.000 0.275 345 V C 0.655 176.699 176.094 -0.083 0.000 1.356 345 V CA 0.827 63.108 62.300 -0.032 0.000 1.051 345 V CB -0.981 30.834 31.823 -0.013 0.000 0.828 345 V HN 1.296 nan 8.190 nan 0.000 0.441 346 A N -1.017 121.749 122.820 -0.090 0.000 2.586 346 A HA 0.798 5.117 4.320 -0.002 0.000 0.290 346 A C -2.089 175.508 177.584 0.022 0.000 1.086 346 A CA -0.507 51.462 52.037 -0.113 0.000 0.665 346 A CB 1.054 20.020 19.000 -0.057 0.000 1.279 346 A HN 0.141 nan 8.150 nan 0.000 0.423 347 Y N -0.040 120.220 120.300 -0.066 0.000 2.393 347 Y HA 0.732 5.281 4.550 -0.002 0.000 0.341 347 Y C 0.407 176.271 175.900 -0.060 0.000 0.988 347 Y CA -1.199 56.859 58.100 -0.069 0.000 1.078 347 Y CB 1.810 40.219 38.460 -0.085 0.000 1.203 347 Y HN 0.729 nan 8.280 nan 0.000 0.453 348 R N 3.524 124.085 120.500 0.102 0.000 2.215 348 R HA 0.392 4.731 4.340 -0.002 0.000 0.337 348 R C -0.787 175.523 176.300 0.016 0.000 1.010 348 R CA -0.403 55.721 56.100 0.039 0.000 0.871 348 R CB 0.044 30.354 30.300 0.017 0.000 1.134 348 R HN 0.479 nan 8.270 nan 0.000 0.477 349 M N 6.077 125.687 119.600 0.017 0.000 2.232 349 M HA 0.192 4.671 4.480 -0.002 0.000 0.321 349 M C -1.403 174.894 176.300 -0.005 0.000 1.101 349 M CA -2.489 52.809 55.300 -0.004 0.000 1.181 349 M CB 0.284 32.883 32.600 -0.002 0.000 1.432 349 M HN 0.375 nan 8.290 nan 0.000 0.457 350 P HA -0.148 nan 4.420 nan 0.000 0.221 350 P C 0.531 177.832 177.300 0.002 0.000 1.145 350 P CA 1.219 64.318 63.100 -0.001 0.000 0.795 350 P CB -0.025 31.677 31.700 0.003 0.000 0.775 351 D N -1.921 118.480 120.400 0.002 0.000 2.340 351 D HA 0.070 4.709 4.640 -0.002 0.000 0.220 351 D C 1.456 177.757 176.300 0.003 0.000 1.039 351 D CA 0.701 54.703 54.000 0.003 0.000 0.866 351 D CB -0.564 40.237 40.800 0.002 0.000 0.913 351 D HN 0.237 nan 8.370 nan 0.000 0.523 352 G N 0.380 109.182 108.800 0.003 0.000 2.238 352 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.217 352 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.217 352 G C 0.321 175.223 174.900 0.004 0.000 0.996 352 G CA -0.216 44.886 45.100 0.004 0.000 0.632 352 G HN 0.424 nan 8.290 nan 0.000 0.503 353 R N 1.173 121.675 120.500 0.004 0.000 2.590 353 R HA 0.432 4.771 4.340 -0.002 0.000 0.274 353 R C 0.119 176.425 176.300 0.009 0.000 1.061 353 R CA 0.002 56.104 56.100 0.003 0.000 1.081 353 R CB 0.742 31.042 30.300 0.000 0.000 0.984 353 R HN 0.410 nan 8.270 nan 0.000 0.448 354 E N 2.630 122.834 120.200 0.006 0.000 2.146 354 E HA 0.249 4.598 4.350 -0.002 0.000 0.282 354 E C -1.347 175.254 176.600 0.001 0.000 0.989 354 E CA -0.469 55.937 56.400 0.010 0.000 0.799 354 E CB 1.464 31.166 29.700 0.002 0.000 1.088 354 E HN 0.184 nan 8.360 nan 0.000 0.397 355 V N 3.398 123.317 119.914 0.009 0.000 2.914 355 V HA 0.325 4.443 4.120 -0.002 0.000 0.314 355 V C 0.504 176.548 176.094 -0.084 0.000 1.084 355 V CA -0.154 62.132 62.300 -0.023 0.000 0.963 355 V CB 2.289 34.109 31.823 -0.006 0.000 1.025 355 V HN 0.903 nan 8.190 nan 0.000 0.432 356 T N -0.654 113.831 114.554 -0.115 0.000 3.129 356 T HA 0.309 4.657 4.350 -0.002 0.000 0.267 356 T C 0.386 174.958 174.700 -0.213 0.000 1.018 356 T CA -0.092 61.902 62.100 -0.178 0.000 0.903 356 T CB -0.055 68.742 68.868 -0.118 0.000 1.067 356 T HN 0.550 nan 8.240 nan 0.000 0.549 357 T N 2.817 117.257 114.554 -0.190 0.000 2.932 357 T HA 0.636 4.985 4.350 -0.002 0.000 0.289 357 T C -0.109 174.480 174.700 -0.184 0.000 1.039 357 T CA -0.557 61.447 62.100 -0.160 0.000 1.024 357 T CB 1.871 70.686 68.868 -0.089 0.000 1.090 357 T HN 0.488 nan 8.240 nan 0.000 0.496 358 T N 0.892 115.363 114.554 -0.139 0.000 2.929 358 T HA 0.665 5.013 4.350 -0.002 0.000 0.284 358 T C -2.712 171.850 174.700 -0.230 0.000 1.014 358 T CA -1.974 60.035 62.100 -0.152 0.000 1.051 358 T CB 0.980 69.846 68.868 -0.004 0.000 1.028 358 T HN 0.179 nan 8.240 nan 0.000 0.485 359 P HA 0.316 nan 4.420 nan 0.000 0.274 359 P C 0.156 177.425 177.300 -0.052 0.000 1.256 359 P CA -0.659 62.178 63.100 -0.438 0.000 0.795 359 P CB 0.516 31.674 31.700 -0.905 0.000 1.038 360 L N 0.579 121.900 121.223 0.164 0.000 2.292 360 L HA 0.309 4.648 4.340 -0.002 0.000 0.196 360 L C 1.091 178.286 176.870 0.542 0.000 1.246 360 L CA 0.916 55.958 54.840 0.336 0.000 0.864 360 L CB -1.701 40.470 42.059 0.186 0.000 1.044 360 L HN 0.318 nan 8.230 nan 0.000 0.504 361 A N -0.549 122.501 122.820 0.384 0.000 2.466 361 A HA 0.389 4.707 4.320 -0.002 0.000 0.238 361 A C 1.500 179.393 177.584 0.515 0.000 1.074 361 A CA 0.430 52.704 52.037 0.395 0.000 0.774 361 A CB -0.140 19.036 19.000 0.293 0.000 1.015 361 A HN 0.530 nan 8.150 nan 0.000 0.498 362 A N 1.130 124.172 122.820 0.369 0.000 1.884 362 A HA -0.240 4.079 4.320 -0.002 0.000 0.219 362 A C 1.671 179.478 177.584 0.371 0.000 1.197 362 A CA 2.467 54.671 52.037 0.279 0.000 0.637 362 A CB -0.907 18.273 19.000 0.300 0.000 0.827 362 A HN 0.846 nan 8.150 nan 0.000 0.450 363 D N 0.455 121.037 120.400 0.303 0.000 2.149 363 D HA -0.141 4.498 4.640 -0.002 0.000 0.194 363 D C 1.069 177.514 176.300 0.242 0.000 1.001 363 D CA 1.541 55.683 54.000 0.237 0.000 0.849 363 D CB -0.445 40.466 40.800 0.185 0.000 0.939 363 D HN 0.509 nan 8.370 nan 0.000 0.449 364 D N -1.130 119.436 120.400 0.276 0.000 2.371 364 D HA -0.104 4.534 4.640 -0.002 0.000 0.234 364 D C 0.985 177.365 176.300 0.133 0.000 1.049 364 D CA 0.256 54.360 54.000 0.173 0.000 0.907 364 D CB -0.261 40.609 40.800 0.117 0.000 0.891 364 D HN 0.458 nan 8.370 nan 0.000 0.531 365 W N 0.699 122.039 121.300 0.066 0.000 3.127 365 W HA 0.177 4.836 4.660 -0.002 0.000 0.344 365 W C 1.952 178.473 176.519 0.004 0.000 1.151 365 W CA -0.619 56.746 57.345 0.032 0.000 1.765 365 W CB 0.179 29.676 29.460 0.062 0.000 1.085 365 W HN -0.226 nan 8.180 nan 0.000 0.596 366 K N 0.775 121.305 120.400 0.216 0.000 2.007 366 K HA -0.212 4.107 4.320 -0.002 0.000 0.231 366 K C 1.876 178.523 176.600 0.079 0.000 1.044 366 K CA 2.297 58.660 56.287 0.126 0.000 0.996 366 K CB -1.149 31.408 32.500 0.095 0.000 0.738 366 K HN 0.143 nan 8.250 nan 0.000 0.447 367 G N -0.788 108.040 108.800 0.047 0.000 3.707 367 G HA2 0.294 4.253 3.960 -0.002 0.000 0.286 367 G HA3 0.294 4.253 3.960 -0.002 0.000 0.286 367 G C -0.670 174.226 174.900 -0.005 0.000 1.112 367 G CA -0.400 44.713 45.100 0.021 0.000 0.861 367 G HN 0.089 nan 8.290 nan 0.000 0.534 368 V N 1.226 121.124 119.914 -0.026 0.000 2.572 368 V HA 0.201 4.320 4.120 -0.002 0.000 0.291 368 V C -0.111 175.910 176.094 -0.123 0.000 1.039 368 V CA -0.097 62.130 62.300 -0.122 0.000 1.055 368 V CB 1.274 32.929 31.823 -0.279 0.000 0.969 368 V HN 0.259 nan 8.190 nan 0.000 0.482 369 E N 6.036 126.171 120.200 -0.108 0.000 2.212 369 E HA 0.433 4.781 4.350 -0.002 0.000 0.268 369 E C -2.620 173.939 176.600 -0.067 0.000 0.902 369 E CA -2.045 54.318 56.400 -0.062 0.000 0.779 369 E CB 2.380 32.070 29.700 -0.016 0.000 1.172 369 E HN 0.411 nan 8.360 nan 0.000 0.409 370 P HA 0.342 nan 4.420 nan 0.000 0.285 370 P C -0.295 176.795 177.300 -0.349 0.000 1.259 370 P CA -0.225 62.762 63.100 -0.189 0.000 0.794 370 P CB 0.933 32.429 31.700 -0.341 0.000 0.940 371 I N 4.234 124.641 120.570 -0.271 0.000 2.339 371 I HA 0.297 4.466 4.170 -0.002 0.000 0.290 371 I C 0.009 175.974 176.117 -0.254 0.000 0.994 371 I CA -0.822 60.364 61.300 -0.191 0.000 1.191 371 I CB 0.720 38.690 38.000 -0.050 0.000 1.343 371 I HN 0.292 nan 8.210 nan 0.000 0.458 372 Y N 3.840 124.151 120.300 0.018 0.000 2.568 372 Y HA 0.496 5.045 4.550 -0.002 0.000 0.327 372 Y C 0.185 176.055 175.900 -0.049 0.000 1.163 372 Y CA -0.901 57.179 58.100 -0.034 0.000 1.219 372 Y CB 1.095 39.488 38.460 -0.112 0.000 1.308 372 Y HN 0.433 nan 8.280 nan 0.000 0.503 373 E N 0.343 120.629 120.200 0.144 0.000 2.216 373 E HA 0.345 4.694 4.350 -0.002 0.000 0.260 373 E C -1.528 175.062 176.600 -0.017 0.000 0.880 373 E CA -0.565 55.864 56.400 0.048 0.000 0.765 373 E CB 1.123 30.846 29.700 0.038 0.000 1.174 373 E HN 0.625 nan 8.360 nan 0.000 0.417 374 T N 5.292 119.813 114.554 -0.056 0.000 2.744 374 T HA 0.412 4.760 4.350 -0.002 0.000 0.291 374 T C 0.038 174.698 174.700 -0.066 0.000 0.957 374 T CA -0.228 61.790 62.100 -0.137 0.000 1.002 374 T CB 0.459 69.240 68.868 -0.144 0.000 0.919 374 T HN 0.384 nan 8.240 nan 0.000 0.468 375 M N 3.679 123.248 119.600 -0.052 0.000 2.705 375 M HA 0.446 4.925 4.480 -0.002 0.000 0.311 375 M C -2.518 173.791 176.300 0.015 0.000 1.214 375 M CA -2.603 52.717 55.300 0.033 0.000 0.920 375 M CB 1.689 34.377 32.600 0.146 0.000 1.687 375 M HN 0.186 nan 8.290 nan 0.000 0.481 376 P HA 0.122 nan 4.420 nan 0.000 0.271 376 P C -0.244 177.101 177.300 0.074 0.000 1.216 376 P CA 0.006 63.136 63.100 0.051 0.000 0.776 376 P CB 0.515 32.266 31.700 0.085 0.000 0.881 377 G N 1.331 110.107 108.800 -0.041 0.000 2.531 377 G HA2 0.546 4.505 3.960 -0.002 0.000 0.253 377 G HA3 0.546 4.505 3.960 -0.002 0.000 0.253 377 G C -1.444 173.496 174.900 0.068 0.000 1.439 377 G CA -0.607 44.355 45.100 -0.230 0.000 1.056 377 G HN 0.647 nan 8.290 nan 0.000 0.555 378 W N -2.224 119.065 121.300 -0.017 0.000 3.425 378 W HA 0.542 5.201 4.660 -0.002 0.000 0.318 378 W C 0.417 176.940 176.519 0.008 0.000 1.201 378 W CA -0.339 57.006 57.345 -0.000 0.000 1.212 378 W CB 0.807 30.273 29.460 0.009 0.000 1.355 378 W HN 0.550 nan 8.180 nan 0.000 0.515 379 S N -0.453 115.367 115.700 0.200 0.000 2.486 379 S HA 0.084 4.552 4.470 -0.002 0.000 0.220 379 S C 0.221 174.928 174.600 0.178 0.000 1.011 379 S CA 0.158 58.431 58.200 0.121 0.000 0.921 379 S CB -0.184 63.057 63.200 0.070 0.000 0.785 379 S HN 0.557 nan 8.310 nan 0.000 0.517 380 E N 2.390 122.731 120.200 0.234 0.000 2.418 380 E HA 0.302 4.651 4.350 -0.002 0.000 0.261 380 E C -0.238 176.510 176.600 0.247 0.000 1.070 380 E CA 0.069 56.584 56.400 0.193 0.000 0.931 380 E CB 0.444 30.228 29.700 0.140 0.000 0.954 380 E HN 0.212 nan 8.360 nan 0.000 0.439 381 S N 0.957 116.766 115.700 0.181 0.000 2.489 381 S HA 0.145 4.614 4.470 -0.002 0.000 0.277 381 S C 0.410 175.124 174.600 0.190 0.000 1.230 381 S CA -0.462 57.860 58.200 0.203 0.000 1.053 381 S CB 0.600 63.903 63.200 0.172 0.000 0.955 381 S HN 0.506 nan 8.310 nan 0.000 0.488 382 T N 4.898 119.590 114.554 0.229 0.000 3.022 382 T HA 0.166 4.514 4.350 -0.002 0.000 0.250 382 T C 0.242 175.028 174.700 0.143 0.000 1.060 382 T CA -0.348 61.839 62.100 0.145 0.000 1.013 382 T CB -0.242 68.709 68.868 0.139 0.000 0.982 382 T HN 0.662 nan 8.240 nan 0.000 0.508 383 F N 2.323 122.327 119.950 0.090 0.000 2.623 383 F HA 0.303 4.829 4.527 -0.002 0.000 0.386 383 F C 1.475 177.306 175.800 0.052 0.000 1.068 383 F CA 1.048 59.091 58.000 0.071 0.000 1.265 383 F CB 0.133 39.171 39.000 0.064 0.000 1.026 383 F HN 0.329 nan 8.300 nan 0.000 0.568 384 G N 3.756 111.922 108.800 -1.057 0.000 2.205 384 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.269 384 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.269 384 G C 0.134 174.866 174.900 -0.281 0.000 0.977 384 G CA 0.268 44.922 45.100 -0.744 0.000 0.652 384 G HN 0.789 nan 8.290 nan 0.000 0.539 385 V N -0.050 119.765 119.914 -0.164 0.000 2.599 385 V HA 0.230 4.349 4.120 -0.002 0.000 0.300 385 V C 1.380 177.428 176.094 -0.077 0.000 1.034 385 V CA 1.376 63.628 62.300 -0.079 0.000 1.115 385 V CB 1.413 33.211 31.823 -0.042 0.000 0.934 385 V HN 0.367 nan 8.190 nan 0.000 0.485 386 K N 2.555 122.922 120.400 -0.055 0.000 2.358 386 K HA 0.171 4.489 4.320 -0.002 0.000 0.200 386 K C 0.106 176.690 176.600 -0.026 0.000 1.030 386 K CA 0.009 56.271 56.287 -0.042 0.000 1.097 386 K CB 0.272 32.750 32.500 -0.036 0.000 0.862 386 K HN 0.918 nan 8.250 nan 0.000 0.534 387 D N -1.429 118.955 120.400 -0.026 0.000 2.857 387 D HA 0.164 4.802 4.640 -0.002 0.000 0.227 387 D C 0.205 176.490 176.300 -0.025 0.000 1.192 387 D CA -0.593 53.395 54.000 -0.020 0.000 0.857 387 D CB 1.355 42.146 40.800 -0.014 0.000 1.645 387 D HN -0.236 nan 8.370 nan 0.000 0.482 388 R N 0.612 121.098 120.500 -0.023 0.000 2.112 388 R HA -0.147 4.192 4.340 -0.002 0.000 0.242 388 R C 2.089 178.367 176.300 -0.037 0.000 1.137 388 R CA 2.398 58.479 56.100 -0.031 0.000 0.944 388 R CB -0.462 29.825 30.300 -0.022 0.000 0.857 388 R HN 0.526 nan 8.270 nan 0.000 0.435 389 S N -0.200 115.484 115.700 -0.025 0.000 2.441 389 S HA -0.144 4.324 4.470 -0.002 0.000 0.242 389 S C 1.816 176.401 174.600 -0.026 0.000 1.018 389 S CA 1.194 59.380 58.200 -0.023 0.000 0.988 389 S CB -0.312 62.880 63.200 -0.013 0.000 0.778 389 S HN 0.635 nan 8.310 nan 0.000 0.498 390 G N 0.304 109.086 108.800 -0.029 0.000 2.985 390 G HA2 0.292 4.251 3.960 -0.002 0.000 0.209 390 G HA3 0.292 4.251 3.960 -0.002 0.000 0.209 390 G C 0.111 174.983 174.900 -0.047 0.000 1.165 390 G CA -0.142 44.943 45.100 -0.027 0.000 0.776 390 G HN 0.247 nan 8.290 nan 0.000 0.541 391 L N 2.017 123.194 121.223 -0.076 0.000 2.312 391 L HA 0.425 4.763 4.340 -0.002 0.000 0.281 391 L C -1.792 174.984 176.870 -0.155 0.000 1.070 391 L CA -2.954 51.799 54.840 -0.144 0.000 0.805 391 L CB 1.422 43.386 42.059 -0.159 0.000 1.174 391 L HN -0.055 nan 8.230 nan 0.000 0.434 392 P HA 0.064 nan 4.420 nan 0.000 0.274 392 P C 0.001 177.203 177.300 -0.163 0.000 1.231 392 P CA -0.433 62.578 63.100 -0.147 0.000 0.790 392 P CB 0.968 32.599 31.700 -0.114 0.000 0.951 393 Q N 2.319 122.078 119.800 -0.069 0.000 2.197 393 Q HA -0.191 4.147 4.340 -0.002 0.000 0.207 393 Q C 2.092 178.075 176.000 -0.029 0.000 0.984 393 Q CA 2.519 58.297 55.803 -0.041 0.000 0.869 393 Q CB -1.179 27.558 28.738 -0.002 0.000 0.906 393 Q HN 0.587 nan 8.270 nan 0.000 0.426 394 A N 0.031 122.857 122.820 0.010 0.000 1.877 394 A HA -0.094 4.225 4.320 -0.002 0.000 0.216 394 A C 2.284 179.857 177.584 -0.019 0.000 1.186 394 A CA 1.975 54.090 52.037 0.131 0.000 0.620 394 A CB -1.272 17.946 19.000 0.364 0.000 0.822 394 A HN 0.504 nan 8.150 nan 0.000 0.443 395 A N -0.209 122.270 122.820 -0.567 0.000 1.883 395 A HA -0.104 4.215 4.320 -0.002 0.000 0.217 395 A C 2.192 179.577 177.584 -0.333 0.000 1.186 395 A CA 1.614 52.992 52.037 -1.098 0.000 0.624 395 A CB -0.729 17.395 19.000 -1.460 0.000 0.822 395 A HN 0.483 nan 8.150 nan 0.000 0.444 396 L N -0.597 120.496 121.223 -0.215 0.000 2.079 396 L HA -0.262 4.076 4.340 -0.002 0.000 0.210 396 L C 2.378 179.244 176.870 -0.006 0.000 1.081 396 L CA 1.839 56.629 54.840 -0.083 0.000 0.752 396 L CB -0.782 41.238 42.059 -0.066 0.000 0.896 396 L HN 0.543 nan 8.230 nan 0.000 0.433 397 N N -1.018 117.697 118.700 0.024 0.000 2.058 397 N HA -0.267 4.472 4.740 -0.002 0.000 0.191 397 N C 1.882 177.473 175.510 0.136 0.000 1.037 397 N CA 1.264 54.361 53.050 0.077 0.000 0.848 397 N CB -0.287 38.258 38.487 0.096 0.000 1.021 397 N HN 0.186 nan 8.380 nan 0.000 0.422 398 Y N 2.001 122.343 120.300 0.070 0.000 2.102 398 Y HA -0.260 4.289 4.550 -0.002 0.000 0.280 398 Y C 1.972 177.915 175.900 0.072 0.000 1.178 398 Y CA 1.472 59.650 58.100 0.129 0.000 1.146 398 Y CB -0.416 38.213 38.460 0.281 0.000 0.968 398 Y HN 0.066 nan 8.280 nan 0.000 0.504 399 I N 0.190 120.829 120.570 0.116 0.000 2.127 399 I HA -0.378 3.790 4.170 -0.002 0.000 0.241 399 I C 2.641 178.740 176.117 -0.029 0.000 1.075 399 I CA 2.073 63.381 61.300 0.014 0.000 1.334 399 I CB -0.541 37.479 38.000 0.033 0.000 1.040 399 I HN 0.154 nan 8.210 nan 0.000 0.405 400 K N 0.700 121.099 120.400 -0.002 0.000 2.103 400 K HA -0.253 4.065 4.320 -0.002 0.000 0.207 400 K C 2.365 178.953 176.600 -0.019 0.000 1.048 400 K CA 1.431 57.717 56.287 -0.002 0.000 0.930 400 K CB -0.011 32.494 32.500 0.009 0.000 0.716 400 K HN -0.027 nan 8.250 nan 0.000 0.444 401 R N 1.240 121.720 120.500 -0.033 0.000 2.081 401 R HA -0.021 4.318 4.340 -0.002 0.000 0.235 401 R C 2.004 178.252 176.300 -0.087 0.000 1.131 401 R CA 1.436 57.507 56.100 -0.048 0.000 0.960 401 R CB -0.523 29.755 30.300 -0.038 0.000 0.856 401 R HN 0.298 nan 8.270 nan 0.000 0.436 402 I N 0.350 120.823 120.570 -0.160 0.000 2.286 402 I HA -0.265 3.904 4.170 -0.002 0.000 0.248 402 I C 1.897 177.971 176.117 -0.071 0.000 1.115 402 I CA 1.597 62.789 61.300 -0.180 0.000 1.392 402 I CB -0.314 37.508 38.000 -0.296 0.000 1.065 402 I HN 0.298 nan 8.210 nan 0.000 0.418 403 E N 0.751 120.936 120.200 -0.025 0.000 2.047 403 E HA -0.221 4.127 4.350 -0.002 0.000 0.191 403 E C 2.082 178.699 176.600 0.028 0.000 0.987 403 E CA 1.170 57.595 56.400 0.041 0.000 0.799 403 E CB -0.123 29.601 29.700 0.041 0.000 0.752 403 E HN 0.512 nan 8.360 nan 0.000 0.449 404 E N 0.991 121.193 120.200 0.003 0.000 2.038 404 E HA -0.192 4.157 4.350 -0.002 0.000 0.195 404 E C 2.231 178.829 176.600 -0.003 0.000 1.000 404 E CA 0.934 57.334 56.400 -0.000 0.000 0.803 404 E CB -0.146 29.551 29.700 -0.006 0.000 0.750 404 E HN 0.194 nan 8.360 nan 0.000 0.448 405 L N 0.562 121.777 121.223 -0.013 0.000 2.079 405 L HA -0.187 4.152 4.340 -0.002 0.000 0.210 405 L C 2.712 179.582 176.870 -0.000 0.000 1.081 405 L CA 1.675 56.505 54.840 -0.016 0.000 0.752 405 L CB -0.590 41.449 42.059 -0.034 0.000 0.896 405 L HN 0.369 nan 8.230 nan 0.000 0.433 406 T N -5.211 109.363 114.554 0.033 0.000 3.023 406 T HA 0.236 4.585 4.350 -0.002 0.000 0.249 406 T C 1.485 176.221 174.700 0.059 0.000 1.050 406 T CA 0.506 62.654 62.100 0.081 0.000 1.088 406 T CB 0.698 69.705 68.868 0.233 0.000 0.946 406 T HN 0.392 nan 8.240 nan 0.000 0.480 407 G N 0.788 109.616 108.800 0.047 0.000 2.143 407 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.249 407 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.249 407 G C -0.034 174.869 174.900 0.004 0.000 0.981 407 G CA 0.051 45.159 45.100 0.014 0.000 0.665 407 G HN 0.793 nan 8.290 nan 0.000 0.528 408 V N 2.344 122.293 119.914 0.058 0.000 2.487 408 V HA 0.581 4.699 4.120 -0.002 0.000 0.298 408 V C -1.729 174.436 176.094 0.118 0.000 1.028 408 V CA -1.646 60.649 62.300 -0.008 0.000 0.860 408 V CB 2.317 33.987 31.823 -0.256 0.000 0.991 408 V HN 0.191 nan 8.190 nan 0.000 0.427 409 P HA 0.269 nan 4.420 nan 0.000 0.275 409 P C -0.458 176.944 177.300 0.170 0.000 1.227 409 P CA -0.085 63.073 63.100 0.096 0.000 0.781 409 P CB 1.159 32.889 31.700 0.050 0.000 0.906 410 I N 3.557 124.229 120.570 0.170 0.000 2.278 410 I HA 0.024 4.193 4.170 -0.002 0.000 0.296 410 I C 1.032 177.223 176.117 0.124 0.000 1.121 410 I CA 0.096 61.505 61.300 0.182 0.000 1.267 410 I CB 0.101 38.171 38.000 0.118 0.000 1.447 410 I HN 0.201 nan 8.210 nan 0.000 0.509 411 D N 5.893 126.374 120.400 0.135 0.000 2.277 411 D HA 0.167 4.806 4.640 -0.002 0.000 0.208 411 D C 0.433 176.774 176.300 0.067 0.000 0.962 411 D CA 1.261 55.319 54.000 0.096 0.000 0.865 411 D CB 0.512 41.383 40.800 0.118 0.000 0.939 411 D HN 0.353 nan 8.370 nan 0.000 0.510 412 I N 0.346 120.963 120.570 0.079 0.000 2.722 412 I HA 0.326 4.494 4.170 -0.002 0.000 0.295 412 I C -0.920 175.234 176.117 0.062 0.000 1.161 412 I CA -0.712 60.621 61.300 0.055 0.000 1.032 412 I CB 2.964 40.993 38.000 0.048 0.000 1.244 412 I HN -0.361 nan 8.210 nan 0.000 0.421 413 I N 3.607 124.203 120.570 0.043 0.000 2.466 413 I HA 0.305 4.474 4.170 -0.002 0.000 0.289 413 I C -0.247 175.889 176.117 0.032 0.000 1.026 413 I CA -0.455 60.872 61.300 0.045 0.000 1.078 413 I CB 2.140 40.161 38.000 0.035 0.000 1.249 413 I HN 0.487 nan 8.210 nan 0.000 0.429 414 S N 3.100 118.826 115.700 0.043 0.000 2.442 414 S HA 0.395 4.863 4.470 -0.002 0.000 0.297 414 S C 0.594 175.211 174.600 0.030 0.000 1.131 414 S CA -0.340 57.877 58.200 0.029 0.000 1.092 414 S CB 0.813 64.037 63.200 0.040 0.000 0.998 414 S HN 0.751 nan 8.310 nan 0.000 0.478 415 T N 1.218 115.757 114.554 -0.025 0.000 3.174 415 T HA 0.605 4.953 4.350 -0.002 0.000 0.269 415 T C 0.630 175.236 174.700 -0.156 0.000 1.017 415 T CA 0.020 62.085 62.100 -0.058 0.000 0.899 415 T CB -0.067 68.732 68.868 -0.114 0.000 1.077 415 T HN 1.092 nan 8.240 nan 0.000 0.552 416 G N 1.307 110.066 108.800 -0.068 0.000 2.338 416 G HA2 0.451 4.410 3.960 -0.002 0.000 0.295 416 G HA3 0.451 4.410 3.960 -0.002 0.000 0.295 416 G C -2.840 172.098 174.900 0.063 0.000 1.461 416 G CA -0.920 44.182 45.100 0.003 0.000 0.817 416 G HN -0.195 nan 8.290 nan 0.000 0.556 417 P HA 0.032 nan 4.420 nan 0.000 0.221 417 P C 0.396 177.734 177.300 0.064 0.000 1.150 417 P CA 0.606 63.764 63.100 0.096 0.000 0.800 417 P CB 0.276 32.045 31.700 0.115 0.000 0.787 418 D N -0.352 120.081 120.400 0.054 0.000 2.414 418 D HA -0.041 4.598 4.640 -0.002 0.000 0.242 418 D C 1.315 177.624 176.300 0.014 0.000 1.129 418 D CA -0.097 53.923 54.000 0.034 0.000 0.885 418 D CB 0.707 41.525 40.800 0.030 0.000 1.198 418 D HN -0.121 nan 8.370 nan 0.000 0.437 419 R N 1.591 122.103 120.500 0.020 0.000 2.154 419 R HA -0.193 4.146 4.340 -0.002 0.000 0.248 419 R C 1.775 178.079 176.300 0.006 0.000 1.155 419 R CA 2.190 58.301 56.100 0.019 0.000 0.979 419 R CB -0.193 30.121 30.300 0.023 0.000 0.869 419 R HN 0.581 nan 8.270 nan 0.000 0.452 420 T N -2.841 111.710 114.554 -0.005 0.000 3.054 420 T HA 0.048 4.397 4.350 -0.002 0.000 0.259 420 T C 0.552 175.226 174.700 -0.044 0.000 1.092 420 T CA 0.130 62.220 62.100 -0.017 0.000 1.121 420 T CB 0.103 68.963 68.868 -0.013 0.000 0.912 420 T HN 0.280 nan 8.240 nan 0.000 0.489 421 E N 2.210 122.366 120.200 -0.073 0.000 2.222 421 E HA 0.278 4.627 4.350 -0.002 0.000 0.312 421 E C -0.779 175.768 176.600 -0.088 0.000 1.263 421 E CA -0.139 56.178 56.400 -0.138 0.000 1.356 421 E CB -0.253 29.296 29.700 -0.253 0.000 1.180 421 E HN 0.368 nan 8.360 nan 0.000 0.494 422 T N 1.664 116.185 114.554 -0.055 0.000 2.942 422 T HA 0.383 4.731 4.350 -0.002 0.000 0.327 422 T C -0.668 174.021 174.700 -0.018 0.000 1.360 422 T CA -0.922 61.163 62.100 -0.025 0.000 1.055 422 T CB 1.220 70.085 68.868 -0.005 0.000 1.261 422 T HN 0.279 nan 8.240 nan 0.000 0.485 423 M N 2.129 121.725 119.600 -0.007 0.000 2.197 423 M HA 0.653 5.131 4.480 -0.002 0.000 0.301 423 M C -1.514 174.790 176.300 0.008 0.000 0.987 423 M CA -0.780 54.518 55.300 -0.003 0.000 0.921 423 M CB 1.163 33.758 32.600 -0.007 0.000 1.569 423 M HN 0.425 nan 8.290 nan 0.000 0.431 424 I N 4.658 125.233 120.570 0.008 0.000 2.297 424 I HA 0.135 4.303 4.170 -0.002 0.000 0.291 424 I C 0.349 176.472 176.117 0.010 0.000 1.033 424 I CA -0.610 60.696 61.300 0.010 0.000 1.253 424 I CB 1.528 39.533 38.000 0.008 0.000 1.396 424 I HN 0.780 nan 8.210 nan 0.000 0.476 425 L N 5.500 126.732 121.223 0.015 0.000 2.127 425 L HA 0.183 4.522 4.340 -0.002 0.000 0.203 425 L C 1.017 177.896 176.870 0.014 0.000 1.080 425 L CA 1.273 56.123 54.840 0.017 0.000 0.768 425 L CB -0.812 41.262 42.059 0.025 0.000 0.924 425 L HN 0.553 nan 8.230 nan 0.000 0.444 426 R N -0.063 120.443 120.500 0.010 0.000 2.564 426 R HA 0.199 4.537 4.340 -0.002 0.000 0.284 426 R C -1.321 174.945 176.300 -0.055 0.000 1.031 426 R CA -0.538 55.558 56.100 -0.006 0.000 0.904 426 R CB 1.605 31.915 30.300 0.018 0.000 1.199 426 R HN -0.103 nan 8.270 nan 0.000 0.443 427 D N 5.168 125.523 120.400 -0.076 0.000 2.313 427 D HA 0.198 4.837 4.640 -0.002 0.000 0.239 427 D C -1.791 174.330 176.300 -0.297 0.000 1.142 427 D CA -2.196 51.728 54.000 -0.127 0.000 0.847 427 D CB 2.084 42.871 40.800 -0.021 0.000 1.082 427 D HN 0.298 nan 8.370 nan 0.000 0.480 428 P HA -0.115 nan 4.420 nan 0.000 0.217 428 P C 1.115 177.963 177.300 -0.752 0.000 1.148 428 P CA 1.068 63.469 63.100 -1.165 0.000 0.828 428 P CB 0.024 30.953 31.700 -1.283 0.000 0.783 429 F N -0.769 118.919 119.950 -0.438 0.000 2.407 429 F HA -0.095 4.431 4.527 -0.002 0.000 0.299 429 F C 1.764 177.369 175.800 -0.325 0.000 1.097 429 F CA 0.649 58.332 58.000 -0.528 0.000 1.422 429 F CB -0.156 38.430 39.000 -0.689 0.000 1.067 429 F HN -0.071 nan 8.300 nan 0.000 0.539 430 D N 0.118 120.498 120.400 -0.034 0.000 2.323 430 D HA 0.111 4.750 4.640 -0.002 0.000 0.218 430 D C 1.505 177.802 176.300 -0.004 0.000 0.973 430 D CA 0.491 54.502 54.000 0.019 0.000 0.890 430 D CB -0.514 40.307 40.800 0.034 0.000 1.011 430 D HN 0.079 nan 8.370 nan 0.000 0.499 431 A N 0.000 122.784 122.820 -0.060 0.000 2.254 431 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 431 A CA 0.000 52.044 52.037 0.011 0.000 0.836 431 A CB 0.000 19.024 19.000 0.040 0.000 0.831 431 A HN 0.000 nan 8.150 nan 0.000 0.486