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 3h4t_1_A DATA FIRST_RESID 2 DATA SEQUENCE GVLITGCGSR GDTEPLVALA ARLRELGADA RMCLPPDYVE RCAEVGVPMV DATA SEQUENCE PVGRAVRAGA REPGELPPGA AEVVTEVVAE WFDKVPAAIE GCDAVVTTGL DATA SEQUENCE LPAAVAVRSM AEKLGIPYRY TVLSPDHLPS EQSQAERDMY NQGADRLFGD DATA SEQUENCE AVNSHRASIG LPPVEHLYDY GYTDQPWLAA DPVLSPLRPT DLGTVQTGAW DATA SEQUENCE ILPDQRPLSA ELEGFLRAGS PPVYVGFGSG PAPAEAARVA IEAVRAQGRR DATA SEQUENCE VVLSSGWAGL GRIDEGDDCL VVGEVNHQVL FGRVAAVVHH GGAGTTTAVT DATA SEQUENCE RAGAPQVVVP QKADQPYYAG RVADLGVGVA HDGPTPTVES LSAALATALT DATA SEQUENCE PGIRARAAAV AGTIRTDGTT VAAKLLLEAI SRXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XAKLAAALE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 2 G C 0.000 174.903 174.900 0.006 0.000 0.946 2 G CA 0.000 45.102 45.100 0.003 0.000 0.502 3 V N 0.214 120.130 119.914 0.002 0.000 2.638 3 V HA 0.660 4.779 4.120 -0.002 0.000 0.306 3 V C -0.799 175.300 176.094 0.008 0.000 1.052 3 V CA -0.735 61.568 62.300 0.004 0.000 0.885 3 V CB 1.636 33.455 31.823 -0.007 0.000 0.999 3 V HN 0.845 nan 8.190 nan 0.000 0.424 4 L N 5.950 127.184 121.223 0.019 0.000 2.309 4 L HA 0.697 5.037 4.340 -0.002 0.000 0.282 4 L C -0.686 176.202 176.870 0.030 0.000 1.036 4 L CA 0.188 55.046 54.840 0.030 0.000 0.806 4 L CB 1.172 43.259 42.059 0.047 0.000 1.220 4 L HN 0.560 nan 8.230 nan 0.000 0.429 5 I N 4.167 124.759 120.570 0.036 0.000 2.436 5 I HA 0.496 4.665 4.170 -0.002 0.000 0.289 5 I C -0.358 175.802 176.117 0.072 0.000 1.010 5 I CA -0.386 60.936 61.300 0.036 0.000 1.098 5 I CB 2.061 40.073 38.000 0.020 0.000 1.266 5 I HN 0.713 nan 8.210 nan 0.000 0.434 6 T N 1.818 116.419 114.554 0.079 0.000 2.906 6 T HA 0.943 5.292 4.350 -0.002 0.000 0.295 6 T C -0.438 174.303 174.700 0.068 0.000 1.061 6 T CA -0.845 61.344 62.100 0.149 0.000 1.000 6 T CB 2.378 71.392 68.868 0.243 0.000 1.103 6 T HN 0.910 nan 8.240 nan 0.000 0.486 7 G N -1.023 107.853 108.800 0.126 0.000 2.547 7 G HA2 0.537 4.496 3.960 -0.002 0.000 0.291 7 G HA3 0.537 4.496 3.960 -0.002 0.000 0.291 7 G C -1.676 173.291 174.900 0.112 0.000 1.471 7 G CA -0.372 44.734 45.100 0.010 0.000 0.798 7 G HN 1.206 nan 8.290 nan 0.000 0.504 8 C N 0.832 120.144 119.300 0.020 0.000 2.505 8 C HA 1.018 5.477 4.460 -0.002 0.000 0.342 8 C C 0.488 175.537 174.990 0.099 0.000 1.121 8 C CA 1.021 60.123 59.018 0.139 0.000 1.306 8 C CB 0.282 28.090 27.740 0.114 0.000 1.897 8 C HN 2.091 nan 8.230 nan 0.000 0.446 9 G N 3.608 112.516 108.800 0.181 0.000 2.321 9 G HA2 0.538 4.497 3.960 -0.002 0.000 0.296 9 G HA3 0.538 4.497 3.960 -0.002 0.000 0.296 9 G C -0.513 174.552 174.900 0.275 0.000 1.287 9 G CA 0.262 45.459 45.100 0.161 0.000 0.846 9 G HN 1.493 nan 8.290 nan 0.000 0.508 10 S N -0.577 115.237 115.700 0.191 0.000 2.640 10 S HA 0.378 4.847 4.470 -0.002 0.000 0.262 10 S C 1.653 176.317 174.600 0.106 0.000 1.232 10 S CA 0.639 58.936 58.200 0.162 0.000 0.988 10 S CB 1.222 64.346 63.200 -0.126 0.000 1.034 10 S HN 0.952 nan 8.310 nan 0.000 0.569 11 R N 0.596 121.086 120.500 -0.016 0.000 2.105 11 R HA 0.005 4.344 4.340 -0.002 0.000 0.239 11 R C 2.295 178.557 176.300 -0.064 0.000 1.135 11 R CA 2.122 58.244 56.100 0.037 0.000 0.967 11 R CB -1.499 28.810 30.300 0.015 0.000 0.861 11 R HN 0.833 nan 8.270 nan 0.000 0.442 12 G N -0.246 108.512 108.800 -0.069 0.000 2.448 12 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.219 12 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.219 12 G C 0.857 175.715 174.900 -0.071 0.000 1.127 12 G CA 0.911 45.977 45.100 -0.056 0.000 0.766 12 G HN 0.367 nan 8.290 nan 0.000 0.552 13 D N -0.239 120.118 120.400 -0.071 0.000 2.317 13 D HA -0.000 4.639 4.640 -0.002 0.000 0.211 13 D C 2.195 178.418 176.300 -0.128 0.000 0.966 13 D CA 0.985 54.931 54.000 -0.089 0.000 0.876 13 D CB 0.269 41.037 40.800 -0.053 0.000 0.927 13 D HN 0.266 nan 8.370 nan 0.000 0.519 14 T N -0.007 114.433 114.554 -0.189 0.000 3.071 14 T HA -0.049 4.300 4.350 -0.002 0.000 0.239 14 T C 1.744 176.329 174.700 -0.191 0.000 0.997 14 T CA 0.203 62.119 62.100 -0.307 0.000 1.134 14 T CB 0.343 68.712 68.868 -0.830 0.000 0.928 14 T HN -0.059 nan 8.240 nan 0.000 0.453 15 E N 2.062 122.178 120.200 -0.140 0.000 2.070 15 E HA -0.112 4.237 4.350 -0.002 0.000 0.197 15 E C -0.957 175.650 176.600 0.012 0.000 1.004 15 E CA 1.790 58.157 56.400 -0.055 0.000 0.805 15 E CB -1.035 28.647 29.700 -0.030 0.000 0.744 15 E HN 0.326 nan 8.360 nan 0.000 0.451 16 P HA -0.129 nan 4.420 nan 0.000 0.216 16 P C 1.197 178.686 177.300 0.315 0.000 1.150 16 P CA 1.187 64.397 63.100 0.183 0.000 0.837 16 P CB -0.060 31.680 31.700 0.067 0.000 0.786 17 L N -1.344 119.988 121.223 0.182 0.000 2.046 17 L HA -0.136 4.203 4.340 -0.002 0.000 0.208 17 L C 2.337 179.242 176.870 0.057 0.000 1.077 17 L CA 1.298 56.231 54.840 0.155 0.000 0.747 17 L CB -1.219 40.876 42.059 0.059 0.000 0.896 17 L HN -0.130 nan 8.230 nan 0.000 0.432 18 V N 0.265 120.190 119.914 0.019 0.000 2.343 18 V HA -0.288 3.831 4.120 -0.002 0.000 0.247 18 V C 2.819 178.911 176.094 -0.005 0.000 1.051 18 V CA 1.753 64.053 62.300 -0.000 0.000 1.036 18 V CB -0.980 30.838 31.823 -0.008 0.000 0.654 18 V HN 0.474 nan 8.190 nan 0.000 0.451 19 A N 0.057 122.888 122.820 0.019 0.000 1.883 19 A HA -0.235 4.084 4.320 -0.002 0.000 0.217 19 A C 2.192 179.727 177.584 -0.081 0.000 1.186 19 A CA 2.295 54.332 52.037 0.001 0.000 0.624 19 A CB -0.646 18.395 19.000 0.068 0.000 0.822 19 A HN 0.455 nan 8.150 nan 0.000 0.444 20 L N -0.296 120.846 121.223 -0.137 0.000 2.046 20 L HA -0.050 4.289 4.340 -0.002 0.000 0.208 20 L C 2.693 179.440 176.870 -0.206 0.000 1.077 20 L CA 2.241 56.876 54.840 -0.341 0.000 0.747 20 L CB -0.909 40.782 42.059 -0.613 0.000 0.896 20 L HN 0.360 nan 8.230 nan 0.000 0.432 21 A N -0.365 122.386 122.820 -0.115 0.000 1.883 21 A HA -0.171 4.148 4.320 -0.002 0.000 0.217 21 A C 2.461 180.004 177.584 -0.069 0.000 1.186 21 A CA 2.152 54.144 52.037 -0.075 0.000 0.624 21 A CB -1.292 17.686 19.000 -0.036 0.000 0.822 21 A HN 0.593 nan 8.150 nan 0.000 0.444 22 A N -0.544 122.240 122.820 -0.061 0.000 1.933 22 A HA -0.136 4.183 4.320 -0.002 0.000 0.218 22 A C 2.183 179.727 177.584 -0.067 0.000 1.175 22 A CA 2.134 54.140 52.037 -0.051 0.000 0.628 22 A CB -0.425 18.552 19.000 -0.038 0.000 0.814 22 A HN 0.464 nan 8.150 nan 0.000 0.444 23 R N 0.080 120.523 120.500 -0.095 0.000 2.081 23 R HA 0.013 4.352 4.340 -0.002 0.000 0.235 23 R C 1.865 178.103 176.300 -0.104 0.000 1.131 23 R CA 1.590 57.625 56.100 -0.107 0.000 0.960 23 R CB -0.901 29.307 30.300 -0.154 0.000 0.856 23 R HN 0.505 nan 8.270 nan 0.000 0.436 24 L N 0.029 121.183 121.223 -0.116 0.000 2.046 24 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 24 L C 2.572 179.404 176.870 -0.064 0.000 1.077 24 L CA 1.667 56.451 54.840 -0.095 0.000 0.747 24 L CB -0.361 41.641 42.059 -0.096 0.000 0.896 24 L HN 0.207 nan 8.230 nan 0.000 0.432 25 R N -0.262 120.205 120.500 -0.056 0.000 2.096 25 R HA -0.202 4.137 4.340 -0.002 0.000 0.235 25 R C 2.159 178.436 176.300 -0.038 0.000 1.127 25 R CA 1.381 57.458 56.100 -0.040 0.000 0.968 25 R CB -0.316 29.965 30.300 -0.033 0.000 0.861 25 R HN 0.413 nan 8.270 nan 0.000 0.440 26 E N 1.073 121.247 120.200 -0.044 0.000 2.153 26 E HA -0.155 4.194 4.350 -0.002 0.000 0.194 26 E C 1.364 177.940 176.600 -0.040 0.000 0.988 26 E CA 0.840 57.216 56.400 -0.040 0.000 0.811 26 E CB 0.085 29.759 29.700 -0.044 0.000 0.746 26 E HN 0.291 nan 8.360 nan 0.000 0.466 27 L N -0.673 120.522 121.223 -0.047 0.000 2.612 27 L HA 0.212 4.551 4.340 -0.002 0.000 0.230 27 L C 1.282 178.131 176.870 -0.036 0.000 1.140 27 L CA 0.397 55.210 54.840 -0.045 0.000 0.896 27 L CB 0.377 42.402 42.059 -0.057 0.000 1.065 27 L HN 0.377 nan 8.230 nan 0.000 0.447 28 G N -0.101 108.680 108.800 -0.032 0.000 2.157 28 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.239 28 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.239 28 G C 0.267 175.153 174.900 -0.023 0.000 0.982 28 G CA -0.048 45.037 45.100 -0.025 0.000 0.650 28 G HN 0.472 nan 8.290 nan 0.000 0.527 29 A N 0.046 122.849 122.820 -0.028 0.000 2.301 29 A HA 0.613 4.932 4.320 -0.002 0.000 0.312 29 A C 0.143 177.714 177.584 -0.023 0.000 1.182 29 A CA 0.197 52.219 52.037 -0.025 0.000 0.826 29 A CB 0.787 19.769 19.000 -0.031 0.000 1.134 29 A HN 0.316 nan 8.150 nan 0.000 0.501 30 D N 2.425 122.816 120.400 -0.015 0.000 2.551 30 D HA 0.397 5.036 4.640 -0.002 0.000 0.223 30 D C 0.391 176.684 176.300 -0.012 0.000 1.144 30 D CA 0.342 54.335 54.000 -0.012 0.000 1.025 30 D CB -0.159 40.637 40.800 -0.007 0.000 1.085 30 D HN 0.630 nan 8.370 nan 0.000 0.506 31 A N 3.726 126.535 122.820 -0.018 0.000 2.366 31 A HA 0.621 4.940 4.320 -0.002 0.000 0.272 31 A C 0.473 178.051 177.584 -0.010 0.000 1.135 31 A CA -0.548 51.478 52.037 -0.018 0.000 0.804 31 A CB 0.593 19.573 19.000 -0.035 0.000 1.064 31 A HN 0.542 nan 8.150 nan 0.000 0.499 32 R N 2.041 122.540 120.500 -0.001 0.000 2.855 32 R HA 0.796 5.135 4.340 -0.002 0.000 0.266 32 R C -1.599 174.711 176.300 0.017 0.000 1.034 32 R CA -0.699 55.404 56.100 0.006 0.000 0.944 32 R CB 0.826 31.130 30.300 0.006 0.000 1.219 32 R HN 0.630 nan 8.270 nan 0.000 0.474 33 M N 0.412 120.026 119.600 0.023 0.000 2.572 33 M HA 0.516 4.995 4.480 -0.002 0.000 0.299 33 M C -1.119 175.210 176.300 0.048 0.000 1.205 33 M CA -0.875 54.451 55.300 0.043 0.000 0.876 33 M CB 2.691 35.318 32.600 0.044 0.000 1.728 33 M HN 0.519 nan 8.290 nan 0.000 0.458 34 C N 3.051 122.404 119.300 0.089 0.000 2.319 34 C HA 0.845 5.304 4.460 -0.002 0.000 0.323 34 C C -0.357 174.744 174.990 0.184 0.000 1.277 34 C CA -0.638 58.421 59.018 0.068 0.000 1.517 34 C CB 0.214 27.991 27.740 0.062 0.000 2.206 34 C HN 0.731 nan 8.230 nan 0.000 0.486 35 L N 3.522 124.825 121.223 0.133 0.000 2.409 35 L HA 0.552 4.891 4.340 -0.002 0.000 0.255 35 L C -2.536 174.474 176.870 0.234 0.000 1.027 35 L CA -2.035 52.960 54.840 0.258 0.000 0.834 35 L CB 2.295 44.500 42.059 0.243 0.000 1.426 35 L HN 0.254 nan 8.230 nan 0.000 0.411 36 P HA 0.058 nan 4.420 nan 0.000 0.269 36 P C -2.127 175.242 177.300 0.116 0.000 1.217 36 P CA -0.922 62.319 63.100 0.235 0.000 0.783 36 P CB 0.024 31.909 31.700 0.308 0.000 0.898 37 P HA -0.156 nan 4.420 nan 0.000 0.228 37 P C 0.291 177.490 177.300 -0.168 0.000 1.151 37 P CA 1.240 64.299 63.100 -0.069 0.000 0.770 37 P CB -0.152 31.501 31.700 -0.079 0.000 0.786 38 D N -0.650 119.537 120.400 -0.355 0.000 2.228 38 D HA -0.190 4.449 4.640 -0.002 0.000 0.203 38 D C 0.792 176.765 176.300 -0.546 0.000 0.988 38 D CA 1.307 54.935 54.000 -0.619 0.000 0.864 38 D CB -0.798 39.349 40.800 -1.087 0.000 0.928 38 D HN 0.356 nan 8.370 nan 0.000 0.469 39 Y N -0.465 119.863 120.300 0.048 0.000 2.524 39 Y HA 0.246 4.795 4.550 -0.002 0.000 0.266 39 Y C 1.740 177.658 175.900 0.030 0.000 1.180 39 Y CA -0.423 57.711 58.100 0.057 0.000 1.244 39 Y CB -0.132 38.376 38.460 0.080 0.000 1.125 39 Y HN -0.162 nan 8.280 nan 0.000 0.524 40 V N 0.366 120.325 119.914 0.075 0.000 2.255 40 V HA -0.341 3.779 4.120 -0.002 0.000 0.247 40 V C 2.400 178.521 176.094 0.045 0.000 1.051 40 V CA 2.527 64.854 62.300 0.046 0.000 1.018 40 V CB -0.277 31.547 31.823 0.000 0.000 0.641 40 V HN 0.484 nan 8.190 nan 0.000 0.445 41 E N 0.089 120.309 120.200 0.034 0.000 2.077 41 E HA -0.294 4.055 4.350 -0.002 0.000 0.193 41 E C 2.354 178.984 176.600 0.050 0.000 0.989 41 E CA 1.421 57.839 56.400 0.030 0.000 0.800 41 E CB -0.084 29.625 29.700 0.015 0.000 0.746 41 E HN 0.394 nan 8.360 nan 0.000 0.452 42 R N 0.415 120.969 120.500 0.089 0.000 2.083 42 R HA -0.130 4.209 4.340 -0.002 0.000 0.237 42 R C 2.281 178.622 176.300 0.068 0.000 1.137 42 R CA 2.113 58.270 56.100 0.094 0.000 0.951 42 R CB -1.035 29.364 30.300 0.165 0.000 0.851 42 R HN 0.310 nan 8.270 nan 0.000 0.434 43 C N -0.335 119.012 119.300 0.079 0.000 2.446 43 C HA 0.089 4.549 4.460 -0.002 0.000 0.277 43 C C 2.793 177.801 174.990 0.030 0.000 1.275 43 C CA 0.691 59.739 59.018 0.051 0.000 1.727 43 C CB -1.224 26.551 27.740 0.058 0.000 2.010 43 C HN 0.687 nan 8.230 nan 0.000 0.486 44 A N 1.469 124.306 122.820 0.028 0.000 1.902 44 A HA -0.225 4.094 4.320 -0.002 0.000 0.217 44 A C 2.114 179.704 177.584 0.010 0.000 1.181 44 A CA 1.911 53.957 52.037 0.015 0.000 0.623 44 A CB -0.729 18.278 19.000 0.012 0.000 0.818 44 A HN 0.839 nan 8.150 nan 0.000 0.443 45 E N 0.295 120.503 120.200 0.013 0.000 2.418 45 E HA -0.060 4.289 4.350 -0.002 0.000 0.197 45 E C 1.130 177.731 176.600 0.002 0.000 1.026 45 E CA 1.387 57.791 56.400 0.006 0.000 0.862 45 E CB -0.337 29.367 29.700 0.007 0.000 0.799 45 E HN 0.613 nan 8.360 nan 0.000 0.518 46 V N -3.141 116.775 119.914 0.004 0.000 3.319 46 V HA 0.503 4.622 4.120 -0.002 0.000 0.317 46 V C 1.165 177.256 176.094 -0.005 0.000 1.411 46 V CA 0.029 62.327 62.300 -0.003 0.000 1.112 46 V CB -0.031 31.790 31.823 -0.004 0.000 1.031 46 V HN 0.272 nan 8.190 nan 0.000 0.448 47 G N 0.419 109.218 108.800 -0.002 0.000 2.160 47 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.251 47 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.251 47 G C -0.010 174.888 174.900 -0.004 0.000 1.008 47 G CA 0.206 45.304 45.100 -0.004 0.000 0.724 47 G HN 0.875 nan 8.290 nan 0.000 0.514 48 V N 2.460 122.374 119.914 -0.000 0.000 2.370 48 V HA 0.480 4.599 4.120 -0.002 0.000 0.279 48 V C -1.400 174.697 176.094 0.006 0.000 1.029 48 V CA -1.586 60.714 62.300 -0.000 0.000 0.870 48 V CB 1.691 33.514 31.823 0.000 0.000 0.984 48 V HN 0.228 nan 8.190 nan 0.000 0.451 49 P HA 0.250 nan 4.420 nan 0.000 0.276 49 P C -0.727 176.579 177.300 0.010 0.000 1.235 49 P CA -0.149 62.953 63.100 0.004 0.000 0.772 49 P CB 0.896 32.596 31.700 -0.000 0.000 0.871 50 M N 3.539 123.146 119.600 0.012 0.000 2.378 50 M HA 0.288 4.767 4.480 -0.002 0.000 0.289 50 M C -1.879 174.422 176.300 0.002 0.000 1.136 50 M CA -1.009 54.301 55.300 0.018 0.000 0.917 50 M CB 2.713 35.337 32.600 0.041 0.000 1.669 50 M HN -0.035 nan 8.290 nan 0.000 0.461 51 V N 6.921 126.828 119.914 -0.013 0.000 2.370 51 V HA 0.474 4.593 4.120 -0.002 0.000 0.279 51 V C -2.111 173.940 176.094 -0.070 0.000 1.029 51 V CA -1.284 60.989 62.300 -0.046 0.000 0.870 51 V CB 1.376 33.161 31.823 -0.064 0.000 0.984 51 V HN 0.644 nan 8.190 nan 0.000 0.451 52 P HA 0.300 nan 4.420 nan 0.000 0.276 52 P C -0.980 176.208 177.300 -0.187 0.000 1.230 52 P CA -0.101 62.947 63.100 -0.086 0.000 0.776 52 P CB 1.519 33.183 31.700 -0.061 0.000 0.888 53 V N 2.791 122.546 119.914 -0.265 0.000 2.577 53 V HA 0.690 4.809 4.120 -0.002 0.000 0.303 53 V C 0.661 176.559 176.094 -0.327 0.000 1.042 53 V CA 0.294 62.291 62.300 -0.504 0.000 0.872 53 V CB 0.925 32.026 31.823 -1.204 0.000 0.998 53 V HN 1.084 nan 8.190 nan 0.000 0.423 54 G N 5.161 113.817 108.800 -0.239 0.000 2.693 54 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.226 54 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.226 54 G C -0.346 174.549 174.900 -0.008 0.000 1.354 54 G CA -0.362 44.700 45.100 -0.064 0.000 0.873 54 G HN 0.793 nan 8.290 nan 0.000 0.562 55 R N 0.189 120.714 120.500 0.042 0.000 2.641 55 R HA 0.565 4.904 4.340 -0.002 0.000 0.269 55 R C 0.981 177.294 176.300 0.022 0.000 1.074 55 R CA 0.104 56.218 56.100 0.023 0.000 1.133 55 R CB 0.560 30.882 30.300 0.037 0.000 1.029 55 R HN 1.196 nan 8.270 nan 0.000 0.488 56 A N 1.900 124.702 122.820 -0.030 0.000 2.498 56 A HA 0.092 4.411 4.320 -0.002 0.000 0.239 56 A C 1.214 178.773 177.584 -0.042 0.000 1.068 56 A CA -0.491 51.499 52.037 -0.077 0.000 0.766 56 A CB 0.462 19.370 19.000 -0.153 0.000 1.003 56 A HN 0.621 nan 8.150 nan 0.000 0.497 57 V N 2.688 122.589 119.914 -0.021 0.000 2.488 57 V HA -0.039 4.080 4.120 -0.002 0.000 0.246 57 V C 1.589 177.682 176.094 -0.001 0.000 1.046 57 V CA 1.652 64.013 62.300 0.101 0.000 1.053 57 V CB -0.728 31.291 31.823 0.327 0.000 0.679 57 V HN 0.842 nan 8.190 nan 0.000 0.458 58 R N 0.503 120.760 120.500 -0.406 0.000 2.316 58 R HA 0.299 4.638 4.340 -0.002 0.000 0.314 58 R C 1.424 177.529 176.300 -0.324 0.000 1.069 58 R CA 0.477 56.148 56.100 -0.715 0.000 0.959 58 R CB 0.981 30.362 30.300 -1.533 0.000 0.987 58 R HN 0.316 nan 8.270 nan 0.000 0.446 59 A N 4.217 126.947 122.820 -0.151 0.000 1.917 59 A HA -0.172 4.147 4.320 -0.002 0.000 0.219 59 A C 1.973 179.485 177.584 -0.120 0.000 1.182 59 A CA 1.906 53.893 52.037 -0.083 0.000 0.633 59 A CB -0.994 17.996 19.000 -0.015 0.000 0.819 59 A HN 0.941 nan 8.150 nan 0.000 0.448 60 G N -1.244 107.458 108.800 -0.162 0.000 2.509 60 G HA2 0.119 4.078 3.960 -0.002 0.000 0.218 60 G HA3 0.119 4.078 3.960 -0.002 0.000 0.218 60 G C 1.371 176.167 174.900 -0.173 0.000 1.124 60 G CA 1.120 46.129 45.100 -0.150 0.000 0.776 60 G HN 0.854 nan 8.290 nan 0.000 0.547 61 A N -0.246 122.435 122.820 -0.231 0.000 2.178 61 A HA 0.364 4.683 4.320 -0.002 0.000 0.211 61 A C 1.544 179.041 177.584 -0.145 0.000 1.157 61 A CA -0.111 51.799 52.037 -0.211 0.000 0.780 61 A CB 0.118 18.943 19.000 -0.293 0.000 0.828 61 A HN 0.317 nan 8.150 nan 0.000 0.476 62 R N 0.479 120.907 120.500 -0.121 0.000 2.607 62 R HA 0.376 4.715 4.340 -0.002 0.000 0.261 62 R C -0.511 175.752 176.300 -0.061 0.000 1.051 62 R CA -0.850 55.203 56.100 -0.078 0.000 1.110 62 R CB 0.480 30.745 30.300 -0.059 0.000 1.158 62 R HN 0.237 nan 8.270 nan 0.000 0.543 63 E N 1.766 121.939 120.200 -0.044 0.000 2.408 63 E HA 0.114 4.463 4.350 -0.002 0.000 0.259 63 E C -2.145 174.439 176.600 -0.027 0.000 1.110 63 E CA -1.737 54.642 56.400 -0.034 0.000 0.929 63 E CB 0.046 29.730 29.700 -0.026 0.000 0.971 63 E HN 0.251 nan 8.360 nan 0.000 0.438 64 P HA 0.022 nan 4.420 nan 0.000 0.263 64 P C 0.668 177.962 177.300 -0.011 0.000 1.195 64 P CA 1.007 64.097 63.100 -0.017 0.000 0.762 64 P CB 0.329 32.020 31.700 -0.015 0.000 0.799 65 G N 1.935 110.731 108.800 -0.006 0.000 2.205 65 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.261 65 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.261 65 G C 0.266 175.167 174.900 0.002 0.000 0.980 65 G CA -0.016 45.084 45.100 -0.000 0.000 0.632 65 G HN 0.642 nan 8.290 nan 0.000 0.533 66 E N 0.859 121.058 120.200 -0.003 0.000 2.324 66 E HA 0.406 4.755 4.350 -0.002 0.000 0.271 66 E C 0.815 177.420 176.600 0.007 0.000 1.028 66 E CA -0.544 55.856 56.400 -0.000 0.000 0.890 66 E CB 0.120 29.814 29.700 -0.009 0.000 1.004 66 E HN 0.413 nan 8.360 nan 0.000 0.431 67 L N 6.953 128.186 121.223 0.016 0.000 2.439 67 L HA 0.237 4.576 4.340 -0.002 0.000 0.269 67 L C -1.725 175.164 176.870 0.031 0.000 1.179 67 L CA -1.749 53.107 54.840 0.026 0.000 0.828 67 L CB 0.314 42.393 42.059 0.033 0.000 1.106 67 L HN 0.527 nan 8.230 nan 0.000 0.467 68 P HA 0.120 nan 4.420 nan 0.000 0.274 68 P C -2.264 175.074 177.300 0.064 0.000 1.246 68 P CA -1.521 61.612 63.100 0.054 0.000 0.795 68 P CB 0.121 31.863 31.700 0.069 0.000 1.006 69 P HA -0.104 nan 4.420 nan 0.000 0.222 69 P C 1.406 178.747 177.300 0.068 0.000 1.147 69 P CA 1.547 64.703 63.100 0.092 0.000 0.790 69 P CB -0.557 31.225 31.700 0.137 0.000 0.780 70 G N -0.438 108.402 108.800 0.067 0.000 2.920 70 G HA2 0.225 4.185 3.960 -0.002 0.000 0.208 70 G HA3 0.225 4.185 3.960 -0.002 0.000 0.208 70 G C 0.633 175.565 174.900 0.053 0.000 1.159 70 G CA 0.183 45.313 45.100 0.050 0.000 0.784 70 G HN 0.441 nan 8.290 nan 0.000 0.535 71 A N 0.287 123.140 122.820 0.056 0.000 2.450 71 A HA 0.627 4.946 4.320 -0.002 0.000 0.255 71 A C 1.761 179.382 177.584 0.062 0.000 1.096 71 A CA 0.444 52.515 52.037 0.057 0.000 0.778 71 A CB 0.659 19.691 19.000 0.053 0.000 1.031 71 A HN 0.670 nan 8.150 nan 0.000 0.494 72 A N 2.274 125.137 122.820 0.071 0.000 1.940 72 A HA -0.148 4.171 4.320 -0.002 0.000 0.219 72 A C 1.667 179.299 177.584 0.082 0.000 1.176 72 A CA 2.129 54.218 52.037 0.088 0.000 0.631 72 A CB -0.491 18.562 19.000 0.089 0.000 0.814 72 A HN 0.868 nan 8.150 nan 0.000 0.446 73 E N -0.579 119.660 120.200 0.065 0.000 2.265 73 E HA -0.092 4.257 4.350 -0.002 0.000 0.196 73 E C 1.610 178.246 176.600 0.061 0.000 0.996 73 E CA 1.352 57.787 56.400 0.059 0.000 0.832 73 E CB -0.211 29.517 29.700 0.048 0.000 0.756 73 E HN 0.696 nan 8.360 nan 0.000 0.491 74 V N -2.908 117.042 119.914 0.061 0.000 3.427 74 V HA 0.226 4.346 4.120 -0.002 0.000 0.305 74 V C 1.584 177.719 176.094 0.067 0.000 1.412 74 V CA -0.041 62.296 62.300 0.061 0.000 1.086 74 V CB 0.331 32.188 31.823 0.055 0.000 0.964 74 V HN 0.077 nan 8.190 nan 0.000 0.439 75 V N 1.809 121.766 119.914 0.071 0.000 2.407 75 V HA -0.225 3.894 4.120 -0.002 0.000 0.248 75 V C 2.549 178.691 176.094 0.081 0.000 1.055 75 V CA 3.241 65.573 62.300 0.053 0.000 1.049 75 V CB -0.399 31.473 31.823 0.081 0.000 0.662 75 V HN 0.742 nan 8.190 nan 0.000 0.455 76 T N -0.273 114.349 114.554 0.113 0.000 2.746 76 T HA -0.220 4.130 4.350 -0.002 0.000 0.267 76 T C 1.790 176.568 174.700 0.130 0.000 1.039 76 T CA 1.828 64.009 62.100 0.136 0.000 1.142 76 T CB -0.259 68.683 68.868 0.123 0.000 0.866 76 T HN 0.718 nan 8.240 nan 0.000 0.444 77 E N 0.653 120.915 120.200 0.103 0.000 2.077 77 E HA -0.130 4.219 4.350 -0.002 0.000 0.193 77 E C 2.242 178.906 176.600 0.108 0.000 0.989 77 E CA 1.053 57.510 56.400 0.096 0.000 0.800 77 E CB -0.096 29.649 29.700 0.074 0.000 0.746 77 E HN 0.283 nan 8.360 nan 0.000 0.452 78 V N 0.860 120.843 119.914 0.115 0.000 2.287 78 V HA -0.261 3.858 4.120 -0.002 0.000 0.248 78 V C 2.563 178.798 176.094 0.235 0.000 1.053 78 V CA 1.575 63.983 62.300 0.180 0.000 1.027 78 V CB -0.442 31.447 31.823 0.110 0.000 0.646 78 V HN 0.199 nan 8.190 nan 0.000 0.447 79 V N 0.340 120.330 119.914 0.128 0.000 2.287 79 V HA -0.302 3.817 4.120 -0.002 0.000 0.248 79 V C 2.726 178.872 176.094 0.087 0.000 1.053 79 V CA 2.193 64.581 62.300 0.146 0.000 1.027 79 V CB -1.230 30.692 31.823 0.165 0.000 0.646 79 V HN 0.574 nan 8.190 nan 0.000 0.447 80 A N 0.050 122.852 122.820 -0.029 0.000 1.908 80 A HA -0.281 4.038 4.320 -0.002 0.000 0.218 80 A C 2.207 179.800 177.584 0.015 0.000 1.181 80 A CA 2.173 54.119 52.037 -0.151 0.000 0.627 80 A CB -0.526 18.547 19.000 0.120 0.000 0.818 80 A HN 0.625 nan 8.150 nan 0.000 0.445 81 E N -0.967 119.273 120.200 0.066 0.000 2.077 81 E HA -0.200 4.149 4.350 -0.002 0.000 0.193 81 E C 1.632 178.184 176.600 -0.079 0.000 0.989 81 E CA 1.591 57.986 56.400 -0.009 0.000 0.800 81 E CB -0.455 29.225 29.700 -0.034 0.000 0.746 81 E HN 0.710 nan 8.360 nan 0.000 0.452 82 W N -0.494 120.779 121.300 -0.044 0.000 2.381 82 W HA -0.010 4.649 4.660 -0.002 0.000 0.301 82 W C 2.001 178.439 176.519 -0.134 0.000 1.205 82 W CA 0.908 58.193 57.345 -0.100 0.000 1.285 82 W CB -0.663 28.706 29.460 -0.151 0.000 1.133 82 W HN 0.071 nan 8.180 nan 0.000 0.521 83 F N 0.142 120.122 119.950 0.050 0.000 2.269 83 F HA -0.198 4.328 4.527 -0.001 0.000 0.301 83 F C 2.034 177.838 175.800 0.007 0.000 1.082 83 F CA 1.931 59.929 58.000 -0.003 0.000 1.360 83 F CB -0.660 38.260 39.000 -0.134 0.000 1.041 83 F HN -0.132 nan 8.300 nan 0.000 0.512 84 D N -0.398 120.083 120.400 0.135 0.000 2.137 84 D HA -0.098 4.541 4.640 -0.002 0.000 0.202 84 D C 2.025 178.331 176.300 0.010 0.000 0.970 84 D CA 1.138 55.182 54.000 0.073 0.000 0.837 84 D CB 0.180 41.004 40.800 0.039 0.000 0.981 84 D HN -0.113 nan 8.370 nan 0.000 0.475 85 K N -0.203 120.159 120.400 -0.064 0.000 2.308 85 K HA 0.131 4.450 4.320 -0.002 0.000 0.197 85 K C 2.063 178.608 176.600 -0.091 0.000 1.049 85 K CA 0.150 56.367 56.287 -0.116 0.000 0.991 85 K CB -0.005 32.352 32.500 -0.239 0.000 0.836 85 K HN 0.114 nan 8.250 nan 0.000 0.500 86 V N 2.219 122.095 119.914 -0.063 0.000 2.427 86 V HA -0.135 3.984 4.120 -0.002 0.000 0.248 86 V C -0.989 175.111 176.094 0.010 0.000 1.051 86 V CA 1.615 63.908 62.300 -0.011 0.000 1.048 86 V CB -1.181 30.668 31.823 0.043 0.000 0.666 86 V HN 0.112 nan 8.190 nan 0.000 0.456 87 P HA -0.227 nan 4.420 nan 0.000 0.216 87 P C 1.713 179.029 177.300 0.026 0.000 1.157 87 P CA 2.268 65.392 63.100 0.040 0.000 0.880 87 P CB -0.151 31.586 31.700 0.062 0.000 0.791 88 A N -0.504 122.324 122.820 0.013 0.000 1.933 88 A HA -0.079 4.240 4.320 -0.002 0.000 0.218 88 A C 2.277 179.864 177.584 0.005 0.000 1.175 88 A CA 2.029 54.070 52.037 0.007 0.000 0.628 88 A CB -1.474 17.524 19.000 -0.003 0.000 0.814 88 A HN 0.217 nan 8.150 nan 0.000 0.444 89 A N -0.752 122.069 122.820 0.002 0.000 1.970 89 A HA 0.131 4.450 4.320 -0.002 0.000 0.216 89 A C 2.058 179.653 177.584 0.018 0.000 1.170 89 A CA 1.167 53.208 52.037 0.005 0.000 0.645 89 A CB -0.392 18.608 19.000 -0.001 0.000 0.816 89 A HN 0.517 nan 8.150 nan 0.000 0.447 90 I N -0.298 120.287 120.570 0.025 0.000 2.928 90 I HA -0.025 4.144 4.170 -0.002 0.000 0.266 90 I C 0.837 176.971 176.117 0.029 0.000 1.234 90 I CA 0.150 61.469 61.300 0.033 0.000 1.483 90 I CB -0.058 37.966 38.000 0.040 0.000 1.097 90 I HN 0.382 nan 8.210 nan 0.000 0.455 91 E N 0.729 120.944 120.200 0.025 0.000 2.558 91 E HA 0.026 4.375 4.350 -0.002 0.000 0.255 91 E C 1.035 177.646 176.600 0.020 0.000 0.968 91 E CA 0.897 57.311 56.400 0.023 0.000 0.939 91 E CB 0.168 29.880 29.700 0.020 0.000 0.921 91 E HN 0.505 nan 8.360 nan 0.000 0.477 92 G N 3.177 111.989 108.800 0.020 0.000 2.162 92 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.260 92 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.260 92 G C 0.128 175.038 174.900 0.017 0.000 0.976 92 G CA 0.087 45.197 45.100 0.017 0.000 0.655 92 G HN 0.614 nan 8.290 nan 0.000 0.533 93 C N 0.661 119.974 119.300 0.021 0.000 2.405 93 C HA 0.594 5.053 4.460 -0.002 0.000 0.365 93 C C 1.199 176.204 174.990 0.025 0.000 1.233 93 C CA -0.244 58.787 59.018 0.022 0.000 2.230 93 C CB 1.237 28.992 27.740 0.026 0.000 2.443 93 C HN 0.458 nan 8.230 nan 0.000 0.556 94 D N 0.433 120.847 120.400 0.023 0.000 2.417 94 D HA 0.305 4.944 4.640 -0.002 0.000 0.207 94 D C 0.341 176.659 176.300 0.030 0.000 1.075 94 D CA 0.559 54.574 54.000 0.025 0.000 0.851 94 D CB 0.638 41.451 40.800 0.020 0.000 0.976 94 D HN 0.697 nan 8.370 nan 0.000 0.505 95 A N 0.131 122.969 122.820 0.030 0.000 2.601 95 A HA 0.574 4.894 4.320 -0.002 0.000 0.291 95 A C -1.590 176.010 177.584 0.026 0.000 1.075 95 A CA -0.552 51.503 52.037 0.030 0.000 0.671 95 A CB 1.497 20.515 19.000 0.030 0.000 1.277 95 A HN -0.110 nan 8.150 nan 0.000 0.417 96 V N 0.318 120.242 119.914 0.016 0.000 2.760 96 V HA 0.668 4.787 4.120 -0.002 0.000 0.309 96 V C -0.717 175.309 176.094 -0.114 0.000 1.077 96 V CA -0.621 61.686 62.300 0.011 0.000 0.910 96 V CB 1.714 33.603 31.823 0.111 0.000 1.008 96 V HN 0.851 nan 8.190 nan 0.000 0.424 97 V N 2.938 122.790 119.914 -0.104 0.000 2.604 97 V HA 0.764 4.883 4.120 -0.002 0.000 0.305 97 V C -0.085 175.917 176.094 -0.153 0.000 1.043 97 V CA -0.198 61.990 62.300 -0.186 0.000 0.888 97 V CB 2.267 34.089 31.823 -0.001 0.000 0.995 97 V HN 0.997 nan 8.190 nan 0.000 0.429 98 T N 2.451 116.827 114.554 -0.296 0.000 2.909 98 T HA 0.659 5.008 4.350 -0.002 0.000 0.299 98 T C -0.531 173.879 174.700 -0.484 0.000 1.073 98 T CA -0.415 61.550 62.100 -0.224 0.000 0.999 98 T CB 2.171 71.020 68.868 -0.032 0.000 1.098 98 T HN 0.783 nan 8.240 nan 0.000 0.477 99 T N 0.100 114.400 114.554 -0.424 0.000 2.804 99 T HA 0.782 5.131 4.350 -0.002 0.000 0.290 99 T C 0.227 174.745 174.700 -0.302 0.000 1.099 99 T CA 0.946 62.622 62.100 -0.707 0.000 1.011 99 T CB 1.046 69.581 68.868 -0.555 0.000 1.291 99 T HN 1.359 nan 8.240 nan 0.000 0.523 100 G N 1.006 109.679 108.800 -0.212 0.000 2.499 100 G HA2 -0.072 3.887 3.960 -0.002 0.000 0.232 100 G HA3 -0.072 3.887 3.960 -0.002 0.000 0.232 100 G C -0.498 174.401 174.900 -0.003 0.000 1.251 100 G CA -0.244 44.817 45.100 -0.064 0.000 0.917 100 G HN 1.289 nan 8.290 nan 0.000 0.580 101 L N 0.697 121.885 121.223 -0.058 0.000 2.667 101 L HA 0.247 4.586 4.340 -0.002 0.000 0.278 101 L C 1.859 178.647 176.870 -0.138 0.000 1.217 101 L CA 1.114 55.901 54.840 -0.088 0.000 0.935 101 L CB 0.652 42.633 42.059 -0.130 0.000 1.193 101 L HN 1.034 nan 8.230 nan 0.000 0.493 102 L N 8.564 129.752 121.223 -0.058 0.000 2.017 102 L HA -0.023 4.316 4.340 -0.002 0.000 0.208 102 L C -0.767 175.991 176.870 -0.186 0.000 1.073 102 L CA 1.885 56.715 54.840 -0.017 0.000 0.745 102 L CB -1.386 40.811 42.059 0.231 0.000 0.894 102 L HN 0.684 nan 8.230 nan 0.000 0.432 103 P HA -0.176 nan 4.420 nan 0.000 0.216 103 P C 1.416 178.441 177.300 -0.459 0.000 1.150 103 P CA 2.092 64.719 63.100 -0.789 0.000 0.837 103 P CB -0.202 30.782 31.700 -1.192 0.000 0.786 104 A N 0.620 123.088 122.820 -0.586 0.000 1.898 104 A HA -0.031 4.288 4.320 -0.002 0.000 0.216 104 A C 2.511 179.705 177.584 -0.651 0.000 1.181 104 A CA 2.131 53.582 52.037 -0.976 0.000 0.620 104 A CB -1.539 16.438 19.000 -1.706 0.000 0.819 104 A HN 0.217 nan 8.150 nan 0.000 0.442 105 A N -0.591 121.991 122.820 -0.397 0.000 1.902 105 A HA -0.019 4.300 4.320 -0.002 0.000 0.217 105 A C 2.204 179.686 177.584 -0.171 0.000 1.181 105 A CA 1.827 53.763 52.037 -0.168 0.000 0.623 105 A CB -0.889 18.106 19.000 -0.009 0.000 0.818 105 A HN 0.396 nan 8.150 nan 0.000 0.443 106 V N -0.280 119.570 119.914 -0.107 0.000 2.515 106 V HA -0.203 3.917 4.120 -0.002 0.000 0.250 106 V C 3.005 179.102 176.094 0.005 0.000 1.058 106 V CA 1.701 64.027 62.300 0.044 0.000 1.064 106 V CB -1.092 30.889 31.823 0.264 0.000 0.675 106 V HN 0.623 nan 8.190 nan 0.000 0.461 107 A N -0.072 122.658 122.820 -0.149 0.000 1.877 107 A HA -0.162 4.157 4.320 -0.002 0.000 0.216 107 A C 2.400 179.679 177.584 -0.508 0.000 1.186 107 A CA 2.128 53.857 52.037 -0.512 0.000 0.620 107 A CB -0.704 17.955 19.000 -0.568 0.000 0.822 107 A HN 0.322 nan 8.150 nan 0.000 0.443 108 V N 0.073 119.813 119.914 -0.290 0.000 2.295 108 V HA -0.269 3.850 4.120 -0.002 0.000 0.246 108 V C 2.671 178.634 176.094 -0.218 0.000 1.049 108 V CA 2.355 64.562 62.300 -0.155 0.000 1.024 108 V CB -0.816 31.005 31.823 -0.003 0.000 0.648 108 V HN 0.673 nan 8.190 nan 0.000 0.447 109 R N -0.029 120.180 120.500 -0.485 0.000 2.096 109 R HA -0.160 4.179 4.340 -0.002 0.000 0.235 109 R C 2.477 178.627 176.300 -0.251 0.000 1.127 109 R CA 1.822 57.428 56.100 -0.824 0.000 0.968 109 R CB -0.285 29.045 30.300 -1.617 0.000 0.861 109 R HN 0.520 nan 8.270 nan 0.000 0.440 110 S N 0.645 116.340 115.700 -0.009 0.000 2.359 110 S HA -0.174 4.295 4.470 -0.002 0.000 0.224 110 S C 1.857 176.519 174.600 0.103 0.000 1.035 110 S CA 1.741 60.045 58.200 0.173 0.000 1.018 110 S CB -0.138 63.257 63.200 0.325 0.000 0.876 110 S HN 0.344 nan 8.310 nan 0.000 0.448 111 M N 0.891 120.491 119.600 -0.001 0.000 2.175 111 M HA -0.047 4.432 4.480 -0.002 0.000 0.264 111 M C 2.432 178.754 176.300 0.036 0.000 1.063 111 M CA 1.222 56.541 55.300 0.032 0.000 1.119 111 M CB -0.466 32.122 32.600 -0.020 0.000 1.377 111 M HN 0.394 nan 8.290 nan 0.000 0.415 112 A N 0.123 122.948 122.820 0.008 0.000 1.902 112 A HA -0.224 4.095 4.320 -0.002 0.000 0.217 112 A C 1.999 179.606 177.584 0.039 0.000 1.181 112 A CA 1.973 54.028 52.037 0.030 0.000 0.623 112 A CB -0.784 18.242 19.000 0.044 0.000 0.818 112 A HN 0.566 nan 8.150 nan 0.000 0.443 113 E N -0.130 120.092 120.200 0.037 0.000 2.058 113 E HA -0.294 4.055 4.350 -0.002 0.000 0.194 113 E C 2.034 178.678 176.600 0.073 0.000 0.997 113 E CA 1.730 58.171 56.400 0.069 0.000 0.801 113 E CB -0.114 29.661 29.700 0.125 0.000 0.746 113 E HN 0.483 nan 8.360 nan 0.000 0.450 114 K N 0.748 121.197 120.400 0.082 0.000 2.063 114 K HA -0.123 4.196 4.320 -0.002 0.000 0.208 114 K C 1.990 178.627 176.600 0.061 0.000 1.048 114 K CA 1.383 57.716 56.287 0.078 0.000 0.928 114 K CB -0.326 32.232 32.500 0.097 0.000 0.713 114 K HN 0.217 nan 8.250 nan 0.000 0.442 115 L N -0.572 120.685 121.223 0.057 0.000 2.478 115 L HA 0.138 4.477 4.340 -0.002 0.000 0.223 115 L C 0.961 177.858 176.870 0.044 0.000 1.140 115 L CA 0.486 55.355 54.840 0.048 0.000 0.842 115 L CB -0.354 41.733 42.059 0.047 0.000 0.953 115 L HN 0.642 nan 8.230 nan 0.000 0.452 116 G N 1.809 110.637 108.800 0.047 0.000 2.246 116 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.273 116 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.273 116 G C 0.131 175.057 174.900 0.043 0.000 1.055 116 G CA 0.551 45.677 45.100 0.044 0.000 0.851 116 G HN 0.493 nan 8.290 nan 0.000 0.500 117 I N -2.521 118.078 120.570 0.047 0.000 2.562 117 I HA 0.768 4.937 4.170 -0.002 0.000 0.301 117 I C -2.015 174.135 176.117 0.056 0.000 1.003 117 I CA -3.320 58.009 61.300 0.047 0.000 1.127 117 I CB 1.932 39.960 38.000 0.046 0.000 1.304 117 I HN -0.112 nan 8.210 nan 0.000 0.446 118 P HA 0.037 nan 4.420 nan 0.000 0.268 118 P C -1.562 175.776 177.300 0.062 0.000 1.204 118 P CA 0.496 63.625 63.100 0.048 0.000 0.768 118 P CB 0.232 31.951 31.700 0.031 0.000 0.842 119 Y N 3.535 123.774 120.300 -0.102 0.000 2.364 119 Y HA 0.527 5.076 4.550 -0.001 0.000 0.340 119 Y C -0.415 175.346 175.900 -0.231 0.000 0.975 119 Y CA -0.897 57.114 58.100 -0.148 0.000 1.089 119 Y CB 1.541 39.905 38.460 -0.159 0.000 1.192 119 Y HN 0.191 nan 8.280 nan 0.000 0.454 120 R N 5.568 125.526 120.500 -0.904 0.000 2.513 120 R HA 0.234 4.574 4.340 -0.002 0.000 0.301 120 R C -1.966 173.668 176.300 -1.111 0.000 0.968 120 R CA -0.976 54.504 56.100 -1.033 0.000 0.872 120 R CB 1.670 31.165 30.300 -1.342 0.000 1.177 120 R HN 0.834 nan 8.270 nan 0.000 0.444 121 Y N 0.810 120.524 120.300 -0.976 0.000 2.387 121 Y HA 0.413 4.963 4.550 -0.001 0.000 0.330 121 Y C -0.349 175.271 175.900 -0.467 0.000 1.133 121 Y CA 0.078 57.775 58.100 -0.672 0.000 1.152 121 Y CB 1.831 40.001 38.460 -0.483 0.000 1.215 121 Y HN 0.447 nan 8.280 nan 0.000 0.466 122 T N 5.558 119.640 114.554 -0.787 0.000 2.848 122 T HA 0.522 4.871 4.350 -0.002 0.000 0.285 122 T C -0.954 173.403 174.700 -0.573 0.000 0.995 122 T CA -0.709 61.113 62.100 -0.464 0.000 0.970 122 T CB 0.937 69.587 68.868 -0.363 0.000 0.976 122 T HN 0.609 nan 8.240 nan 0.000 0.441 123 V N 1.935 121.706 119.914 -0.238 0.000 2.850 123 V HA 0.650 4.769 4.120 -0.002 0.000 0.315 123 V C 0.210 176.216 176.094 -0.146 0.000 1.064 123 V CA -0.815 61.415 62.300 -0.116 0.000 0.979 123 V CB 1.304 33.204 31.823 0.128 0.000 1.039 123 V HN 0.884 nan 8.190 nan 0.000 0.452 124 L N 2.050 123.231 121.223 -0.070 0.000 2.731 124 L HA 0.386 4.725 4.340 -0.002 0.000 0.240 124 L C 0.617 177.468 176.870 -0.031 0.000 1.120 124 L CA 0.486 55.262 54.840 -0.107 0.000 0.913 124 L CB 0.494 42.489 42.059 -0.107 0.000 1.213 124 L HN 0.953 nan 8.230 nan 0.000 0.515 125 S N -2.315 113.362 115.700 -0.039 0.000 2.536 125 S HA 0.437 4.906 4.470 -0.002 0.000 0.271 125 S C -2.351 172.105 174.600 -0.241 0.000 1.134 125 S CA -1.093 57.022 58.200 -0.142 0.000 0.897 125 S CB 2.037 65.107 63.200 -0.216 0.000 1.094 125 S HN -0.259 nan 8.310 nan 0.000 0.473 126 P HA -0.081 nan 4.420 nan 0.000 0.218 126 P C 0.487 177.667 177.300 -0.201 0.000 1.148 126 P CA 1.237 64.226 63.100 -0.186 0.000 0.822 126 P CB -0.112 31.487 31.700 -0.169 0.000 0.784 127 D N -1.140 119.025 120.400 -0.391 0.000 2.309 127 D HA -0.148 4.491 4.640 -0.002 0.000 0.212 127 D C 1.462 177.746 176.300 -0.027 0.000 0.968 127 D CA 1.028 54.872 54.000 -0.261 0.000 0.882 127 D CB -0.523 40.051 40.800 -0.376 0.000 0.918 127 D HN 0.341 nan 8.370 nan 0.000 0.503 128 H N -0.480 118.592 119.070 0.003 0.000 2.553 128 H HA 0.205 4.760 4.556 -0.001 0.000 0.265 128 H C 0.634 176.071 175.328 0.181 0.000 0.964 128 H CA -0.175 55.936 56.048 0.105 0.000 1.156 128 H CB -0.102 29.742 29.762 0.137 0.000 1.411 128 H HN 0.138 nan 8.280 nan 0.000 0.558 129 L N 2.197 123.554 121.223 0.223 0.000 2.453 129 L HA 0.026 4.365 4.340 -0.002 0.000 0.272 129 L C -0.960 176.034 176.870 0.207 0.000 1.182 129 L CA -1.301 53.663 54.840 0.207 0.000 0.858 129 L CB 0.695 42.826 42.059 0.121 0.000 1.120 129 L HN -0.028 nan 8.230 nan 0.000 0.474 130 P HA -0.205 nan 4.420 nan 0.000 0.216 130 P C 1.431 178.826 177.300 0.160 0.000 1.150 130 P CA 1.436 64.668 63.100 0.221 0.000 0.843 130 P CB 0.142 31.925 31.700 0.139 0.000 0.787 131 S N -1.459 114.312 115.700 0.118 0.000 2.515 131 S HA -0.062 4.407 4.470 -0.002 0.000 0.231 131 S C 1.443 176.084 174.600 0.068 0.000 0.987 131 S CA 0.768 59.017 58.200 0.082 0.000 0.936 131 S CB -0.733 62.508 63.200 0.068 0.000 0.766 131 S HN 0.125 nan 8.310 nan 0.000 0.528 132 E N 0.949 121.197 120.200 0.080 0.000 2.474 132 E HA 0.190 4.539 4.350 -0.002 0.000 0.195 132 E C -0.000 176.639 176.600 0.066 0.000 1.039 132 E CA 0.156 56.591 56.400 0.057 0.000 0.881 132 E CB 0.120 29.843 29.700 0.039 0.000 0.970 132 E HN 0.628 nan 8.360 nan 0.000 0.486 133 Q N 0.590 120.443 119.800 0.088 0.000 2.205 133 Q HA 0.276 4.615 4.340 -0.002 0.000 0.249 133 Q C 0.439 176.449 176.000 0.016 0.000 0.948 133 Q CA -0.443 55.403 55.803 0.072 0.000 0.895 133 Q CB 1.467 30.282 28.738 0.127 0.000 1.249 133 Q HN 0.013 nan 8.270 nan 0.000 0.458 134 S N 0.076 115.759 115.700 -0.029 0.000 2.600 134 S HA 0.005 4.474 4.470 -0.002 0.000 0.265 134 S C 1.022 175.575 174.600 -0.079 0.000 1.325 134 S CA -0.296 57.874 58.200 -0.050 0.000 1.002 134 S CB 0.997 64.159 63.200 -0.063 0.000 0.921 134 S HN 0.579 nan 8.310 nan 0.000 0.554 135 Q N 1.524 121.285 119.800 -0.066 0.000 2.096 135 Q HA -0.053 4.286 4.340 -0.002 0.000 0.204 135 Q C 2.211 178.135 176.000 -0.126 0.000 0.982 135 Q CA 2.377 58.134 55.803 -0.077 0.000 0.850 135 Q CB -1.162 27.542 28.738 -0.056 0.000 0.901 135 Q HN 0.945 nan 8.270 nan 0.000 0.422 136 A N 0.192 122.934 122.820 -0.130 0.000 1.933 136 A HA -0.234 4.085 4.320 -0.002 0.000 0.218 136 A C 1.951 179.374 177.584 -0.269 0.000 1.175 136 A CA 1.744 53.685 52.037 -0.160 0.000 0.628 136 A CB -0.599 18.328 19.000 -0.123 0.000 0.814 136 A HN 0.569 nan 8.150 nan 0.000 0.444 137 E N -0.589 119.412 120.200 -0.332 0.000 2.051 137 E HA -0.172 4.177 4.350 -0.002 0.000 0.192 137 E C 2.373 178.381 176.600 -0.987 0.000 0.991 137 E CA 1.103 57.113 56.400 -0.650 0.000 0.799 137 E CB -0.164 29.241 29.700 -0.491 0.000 0.748 137 E HN 0.530 nan 8.360 nan 0.000 0.449 138 R N 0.801 120.982 120.500 -0.532 0.000 2.081 138 R HA -0.140 4.199 4.340 -0.002 0.000 0.235 138 R C 1.880 178.002 176.300 -0.296 0.000 1.131 138 R CA 1.399 57.273 56.100 -0.376 0.000 0.960 138 R CB -0.210 30.059 30.300 -0.051 0.000 0.856 138 R HN 0.172 nan 8.270 nan 0.000 0.436 139 D N 0.660 120.917 120.400 -0.238 0.000 2.104 139 D HA -0.217 4.422 4.640 -0.002 0.000 0.194 139 D C 1.785 177.975 176.300 -0.183 0.000 0.994 139 D CA 1.246 55.149 54.000 -0.161 0.000 0.830 139 D CB -0.187 40.532 40.800 -0.134 0.000 0.959 139 D HN 0.169 nan 8.370 nan 0.000 0.452 140 M N -0.467 118.950 119.600 -0.304 0.000 2.117 140 M HA -0.228 4.251 4.480 -0.002 0.000 0.262 140 M C 1.795 177.979 176.300 -0.193 0.000 1.065 140 M CA 1.395 56.534 55.300 -0.268 0.000 1.114 140 M CB -0.064 32.328 32.600 -0.348 0.000 1.361 140 M HN -0.013 nan 8.290 nan 0.000 0.408 141 Y N 0.618 120.759 120.300 -0.265 0.000 2.181 141 Y HA -0.170 4.379 4.550 -0.001 0.000 0.288 141 Y C 2.381 178.187 175.900 -0.157 0.000 1.146 141 Y CA 1.035 58.939 58.100 -0.326 0.000 1.164 141 Y CB -1.545 36.404 38.460 -0.852 0.000 0.982 141 Y HN 0.375 nan 8.280 nan 0.000 0.515 142 N N 0.308 119.036 118.700 0.048 0.000 2.084 142 N HA -0.181 4.558 4.740 -0.002 0.000 0.190 142 N C 1.796 177.330 175.510 0.040 0.000 1.030 142 N CA 1.446 54.568 53.050 0.119 0.000 0.849 142 N CB -0.413 38.171 38.487 0.162 0.000 1.012 142 N HN 0.521 nan 8.380 nan 0.000 0.423 143 Q N -0.097 119.706 119.800 0.004 0.000 2.084 143 Q HA -0.047 4.293 4.340 -0.002 0.000 0.202 143 Q C 2.181 178.150 176.000 -0.052 0.000 0.978 143 Q CA 1.404 57.194 55.803 -0.023 0.000 0.844 143 Q CB -0.323 28.397 28.738 -0.029 0.000 0.898 143 Q HN 0.399 nan 8.270 nan 0.000 0.426 144 G N 0.643 109.422 108.800 -0.036 0.000 2.421 144 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.216 144 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.216 144 G C 1.472 176.298 174.900 -0.123 0.000 1.171 144 G CA 0.927 46.006 45.100 -0.035 0.000 0.775 144 G HN 0.429 nan 8.290 nan 0.000 0.543 145 A N 1.075 123.791 122.820 -0.174 0.000 1.877 145 A HA -0.039 4.280 4.320 -0.002 0.000 0.216 145 A C 2.113 179.226 177.584 -0.785 0.000 1.186 145 A CA 2.129 53.822 52.037 -0.573 0.000 0.620 145 A CB -0.476 18.365 19.000 -0.266 0.000 0.822 145 A HN 0.277 nan 8.150 nan 0.000 0.443 146 D N -0.435 119.744 120.400 -0.368 0.000 2.123 146 D HA -0.131 4.508 4.640 -0.002 0.000 0.196 146 D C 2.193 178.352 176.300 -0.236 0.000 0.992 146 D CA 1.299 55.132 54.000 -0.277 0.000 0.833 146 D CB -0.322 40.385 40.800 -0.155 0.000 0.954 146 D HN 0.455 nan 8.370 nan 0.000 0.455 147 R N -0.330 120.062 120.500 -0.181 0.000 2.090 147 R HA -0.027 4.312 4.340 -0.002 0.000 0.228 147 R C 2.168 178.412 176.300 -0.094 0.000 1.110 147 R CA 0.441 56.476 56.100 -0.108 0.000 0.973 147 R CB -0.273 29.987 30.300 -0.066 0.000 0.869 147 R HN 0.125 nan 8.270 nan 0.000 0.440 148 L N 0.122 121.260 121.223 -0.141 0.000 2.095 148 L HA -0.033 4.307 4.340 -0.002 0.000 0.204 148 L C 1.106 178.045 176.870 0.115 0.000 1.080 148 L CA 1.721 56.564 54.840 0.004 0.000 0.759 148 L CB 0.087 42.213 42.059 0.112 0.000 0.914 148 L HN 0.242 nan 8.230 nan 0.000 0.439 149 F N -4.207 115.772 119.950 0.049 0.000 2.936 149 F HA 0.544 5.070 4.527 -0.002 0.000 0.334 149 F C 1.548 177.381 175.800 0.055 0.000 1.170 149 F CA -0.067 57.968 58.000 0.059 0.000 1.104 149 F CB -1.208 37.835 39.000 0.073 0.000 1.216 149 F HN -0.161 nan 8.300 nan 0.000 0.518 150 G N 0.975 109.708 108.800 -0.111 0.000 2.418 150 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.217 150 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.217 150 G C 1.175 176.081 174.900 0.010 0.000 1.158 150 G CA 1.431 46.492 45.100 -0.064 0.000 0.771 150 G HN 0.275 nan 8.290 nan 0.000 0.545 151 D N 0.956 121.364 120.400 0.013 0.000 2.117 151 D HA -0.013 4.626 4.640 -0.002 0.000 0.197 151 D C 2.834 179.159 176.300 0.042 0.000 0.987 151 D CA 1.213 55.220 54.000 0.011 0.000 0.829 151 D CB -0.479 40.325 40.800 0.006 0.000 0.961 151 D HN 0.294 nan 8.370 nan 0.000 0.460 152 A N 0.613 123.501 122.820 0.112 0.000 1.877 152 A HA -0.144 4.175 4.320 -0.002 0.000 0.216 152 A C 2.547 180.261 177.584 0.217 0.000 1.186 152 A CA 1.324 53.464 52.037 0.171 0.000 0.620 152 A CB -0.835 18.306 19.000 0.235 0.000 0.822 152 A HN 0.140 nan 8.150 nan 0.000 0.443 153 V N 1.031 121.086 119.914 0.235 0.000 2.287 153 V HA -0.275 3.844 4.120 -0.002 0.000 0.248 153 V C 2.312 178.449 176.094 0.073 0.000 1.053 153 V CA 2.227 64.672 62.300 0.243 0.000 1.027 153 V CB -0.962 31.041 31.823 0.300 0.000 0.646 153 V HN 0.556 nan 8.190 nan 0.000 0.447 154 N N -0.259 118.453 118.700 0.021 0.000 2.223 154 N HA -0.132 4.607 4.740 -0.002 0.000 0.185 154 N C 2.138 177.589 175.510 -0.097 0.000 1.016 154 N CA 1.646 54.669 53.050 -0.045 0.000 0.863 154 N CB -0.409 38.046 38.487 -0.054 0.000 0.983 154 N HN 0.457 nan 8.380 nan 0.000 0.429 155 S N 0.082 115.710 115.700 -0.119 0.000 2.368 155 S HA -0.136 4.333 4.470 -0.002 0.000 0.225 155 S C 1.628 176.009 174.600 -0.366 0.000 1.030 155 S CA 1.228 59.294 58.200 -0.223 0.000 0.999 155 S CB -0.198 62.851 63.200 -0.251 0.000 0.844 155 S HN 0.434 nan 8.310 nan 0.000 0.459 156 H N 0.448 119.286 119.070 -0.386 0.000 2.428 156 H HA 0.184 4.739 4.556 -0.001 0.000 0.296 156 H C 2.502 177.452 175.328 -0.629 0.000 1.062 156 H CA 1.411 57.019 56.048 -0.734 0.000 1.350 156 H CB 0.007 28.817 29.762 -1.586 0.000 1.403 156 H HN 0.301 nan 8.280 nan 0.000 0.533 157 R N 0.236 120.560 120.500 -0.293 0.000 2.081 157 R HA -0.093 4.246 4.340 -0.002 0.000 0.235 157 R C 2.519 178.785 176.300 -0.057 0.000 1.131 157 R CA 1.054 57.116 56.100 -0.063 0.000 0.960 157 R CB -0.263 30.039 30.300 0.004 0.000 0.856 157 R HN 0.299 nan 8.270 nan 0.000 0.436 158 A N 1.104 123.867 122.820 -0.095 0.000 1.908 158 A HA -0.212 4.107 4.320 -0.002 0.000 0.218 158 A C 2.198 179.741 177.584 -0.069 0.000 1.181 158 A CA 1.986 53.978 52.037 -0.075 0.000 0.627 158 A CB -0.696 18.251 19.000 -0.088 0.000 0.818 158 A HN 0.467 nan 8.150 nan 0.000 0.445 159 S N 0.457 116.093 115.700 -0.108 0.000 2.419 159 S HA -0.131 4.338 4.470 -0.002 0.000 0.235 159 S C 1.470 176.061 174.600 -0.015 0.000 1.019 159 S CA 1.345 59.499 58.200 -0.077 0.000 0.982 159 S CB -0.775 62.356 63.200 -0.114 0.000 0.789 159 S HN 0.985 nan 8.310 nan 0.000 0.490 160 I N -3.514 117.062 120.570 0.010 0.000 3.941 160 I HA 0.643 4.812 4.170 -0.002 0.000 0.335 160 I C 1.248 177.392 176.117 0.044 0.000 1.402 160 I CA -0.011 61.322 61.300 0.055 0.000 1.112 160 I CB -0.119 37.955 38.000 0.124 0.000 1.043 160 I HN 0.330 nan 8.210 nan 0.000 0.395 161 G N 1.789 110.600 108.800 0.018 0.000 2.176 161 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.253 161 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.253 161 G C 0.063 174.972 174.900 0.016 0.000 0.979 161 G CA 0.105 45.214 45.100 0.014 0.000 0.641 161 G HN 0.392 nan 8.290 nan 0.000 0.530 162 L N 2.138 123.376 121.223 0.024 0.000 2.453 162 L HA 0.444 4.783 4.340 -0.002 0.000 0.261 162 L C -0.964 175.904 176.870 -0.003 0.000 1.179 162 L CA -1.944 52.910 54.840 0.024 0.000 0.813 162 L CB 0.532 42.622 42.059 0.051 0.000 1.110 162 L HN 0.014 nan 8.230 nan 0.000 0.466 163 P HA 0.249 nan 4.420 nan 0.000 0.274 163 P C -2.670 174.598 177.300 -0.053 0.000 1.246 163 P CA -1.520 61.563 63.100 -0.029 0.000 0.795 163 P CB -0.228 31.457 31.700 -0.025 0.000 1.006 164 P HA 0.137 nan 4.420 nan 0.000 0.270 164 P C -0.527 176.693 177.300 -0.134 0.000 1.223 164 P CA 0.065 63.110 63.100 -0.092 0.000 0.785 164 P CB 0.419 32.069 31.700 -0.084 0.000 0.923 165 V N 0.640 120.442 119.914 -0.187 0.000 2.876 165 V HA 0.505 4.624 4.120 -0.002 0.000 0.312 165 V C -0.475 175.464 176.094 -0.259 0.000 1.085 165 V CA -0.630 61.506 62.300 -0.273 0.000 0.945 165 V CB 1.964 33.473 31.823 -0.523 0.000 1.017 165 V HN 0.788 nan 8.190 nan 0.000 0.428 166 E N 2.817 122.839 120.200 -0.296 0.000 2.428 166 E HA 0.575 4.924 4.350 -0.002 0.000 0.259 166 E C -0.888 175.522 176.600 -0.317 0.000 0.930 166 E CA -0.893 55.285 56.400 -0.370 0.000 0.823 166 E CB 1.249 30.631 29.700 -0.530 0.000 1.403 166 E HN 0.855 nan 8.360 nan 0.000 0.415 167 H N -0.429 118.632 119.070 -0.015 0.000 2.765 167 H HA -0.124 4.431 4.556 -0.002 0.000 0.332 167 H C 0.434 175.820 175.328 0.096 0.000 1.180 167 H CA 0.360 56.433 56.048 0.042 0.000 1.142 167 H CB -1.738 28.058 29.762 0.056 0.000 1.576 167 H HN 0.459 nan 8.280 nan 0.000 0.420 168 L N -0.475 120.836 121.223 0.146 0.000 2.275 168 L HA -0.170 4.169 4.340 -0.002 0.000 0.215 168 L C 2.469 179.502 176.870 0.272 0.000 1.119 168 L CA 1.372 56.329 54.840 0.194 0.000 0.790 168 L CB -0.307 41.819 42.059 0.112 0.000 0.919 168 L HN 0.532 nan 8.230 nan 0.000 0.443 169 Y N 1.224 121.601 120.300 0.129 0.000 2.133 169 Y HA -0.275 4.274 4.550 -0.002 0.000 0.287 169 Y C 2.239 178.191 175.900 0.086 0.000 1.134 169 Y CA 1.762 59.911 58.100 0.081 0.000 1.133 169 Y CB -0.140 38.331 38.460 0.018 0.000 0.987 169 Y HN 0.184 nan 8.280 nan 0.000 0.502 170 D N -0.626 119.841 120.400 0.112 0.000 2.133 170 D HA -0.253 4.386 4.640 -0.002 0.000 0.195 170 D C 1.916 178.248 176.300 0.052 0.000 0.997 170 D CA 1.841 55.862 54.000 0.034 0.000 0.840 170 D CB -0.820 40.067 40.800 0.145 0.000 0.947 170 D HN 0.493 nan 8.370 nan 0.000 0.452 171 Y N 1.216 121.520 120.300 0.006 0.000 2.163 171 Y HA -0.062 4.487 4.550 -0.001 0.000 0.288 171 Y C 2.408 178.265 175.900 -0.072 0.000 1.136 171 Y CA 2.044 60.133 58.100 -0.018 0.000 1.147 171 Y CB -0.552 37.908 38.460 -0.000 0.000 0.987 171 Y HN -0.032 nan 8.280 nan 0.000 0.509 172 G N -1.675 107.098 108.800 -0.045 0.000 2.402 172 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.216 172 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.216 172 G C 1.357 175.988 174.900 -0.449 0.000 1.162 172 G CA 0.865 45.836 45.100 -0.215 0.000 0.777 172 G HN 0.539 nan 8.290 nan 0.000 0.539 173 Y N 1.450 121.337 120.300 -0.688 0.000 2.519 173 Y HA 0.133 4.682 4.550 -0.002 0.000 0.287 173 Y C 1.808 177.513 175.900 -0.324 0.000 1.128 173 Y CA 0.845 58.463 58.100 -0.804 0.000 1.282 173 Y CB 0.135 38.097 38.460 -0.829 0.000 1.027 173 Y HN 0.376 nan 8.280 nan 0.000 0.551 174 T N -1.930 112.572 114.554 -0.087 0.000 0.541 174 T HA -0.251 4.098 4.350 -0.002 0.000 0.774 174 T C 0.301 174.992 174.700 -0.015 0.000 0.992 174 T CA 0.365 62.444 62.100 -0.035 0.000 4.077 174 T CB -0.757 68.097 68.868 -0.023 0.000 2.303 174 T HN 0.514 nan 8.240 nan 0.000 0.398 175 D N -0.018 120.386 120.400 0.007 0.000 2.355 175 D HA 0.167 4.806 4.640 -0.002 0.000 0.218 175 D C 1.005 177.328 176.300 0.039 0.000 1.004 175 D CA 1.050 55.065 54.000 0.025 0.000 0.880 175 D CB 0.028 40.848 40.800 0.033 0.000 0.911 175 D HN 0.823 nan 8.370 nan 0.000 0.528 176 Q N 0.351 120.171 119.800 0.033 0.000 3.853 176 Q HA 0.249 4.588 4.340 -0.002 0.000 0.220 176 Q C -2.760 173.266 176.000 0.044 0.000 0.826 176 Q CA -1.260 54.577 55.803 0.057 0.000 0.821 176 Q CB 1.450 30.228 28.738 0.067 0.000 1.546 176 Q HN 0.013 nan 8.270 nan 0.000 0.410 177 P HA 0.042 nan 4.420 nan 0.000 0.269 177 P C -0.314 177.063 177.300 0.128 0.000 1.215 177 P CA -0.176 62.940 63.100 0.026 0.000 0.780 177 P CB 0.544 32.337 31.700 0.154 0.000 0.898 178 W N 1.392 122.686 121.300 -0.010 0.000 2.137 178 W HA 0.196 4.855 4.660 -0.001 0.000 0.344 178 W C 0.347 176.811 176.519 -0.092 0.000 1.286 178 W CA -0.096 57.232 57.345 -0.028 0.000 1.240 178 W CB -0.528 28.933 29.460 0.003 0.000 1.141 178 W HN 0.148 nan 8.180 nan 0.000 0.579 179 L N 3.241 124.547 121.223 0.139 0.000 2.313 179 L HA 0.524 4.863 4.340 -0.002 0.000 0.273 179 L C 0.215 177.005 176.870 -0.134 0.000 1.028 179 L CA -0.507 54.325 54.840 -0.012 0.000 0.871 179 L CB 0.426 42.491 42.059 0.009 0.000 1.242 179 L HN 0.400 nan 8.230 nan 0.000 0.434 180 A N 4.771 127.381 122.820 -0.351 0.000 3.091 180 A HA 0.784 5.103 4.320 -0.002 0.000 0.264 180 A C 0.200 177.548 177.584 -0.394 0.000 1.673 180 A CA 0.319 51.963 52.037 -0.655 0.000 1.362 180 A CB -0.713 17.284 19.000 -1.672 0.000 1.137 180 A HN 0.890 nan 8.150 nan 0.000 0.617 181 A N 0.971 123.681 122.820 -0.183 0.000 2.515 181 A HA 0.603 4.922 4.320 -0.002 0.000 0.298 181 A C -0.826 176.747 177.584 -0.017 0.000 1.059 181 A CA -0.632 51.362 52.037 -0.072 0.000 0.698 181 A CB 0.804 19.794 19.000 -0.015 0.000 1.289 181 A HN 0.526 nan 8.150 nan 0.000 0.404 182 D N 2.369 122.781 120.400 0.021 0.000 2.425 182 D HA 0.301 4.941 4.640 -0.002 0.000 0.247 182 D C -1.141 175.184 176.300 0.041 0.000 1.147 182 D CA -1.036 52.983 54.000 0.032 0.000 0.879 182 D CB 1.085 41.909 40.800 0.039 0.000 1.179 182 D HN 0.194 nan 8.370 nan 0.000 0.456 183 P HA -0.106 nan 4.420 nan 0.000 0.225 183 P C 1.243 178.558 177.300 0.025 0.000 1.156 183 P CA 0.364 63.479 63.100 0.025 0.000 0.787 183 P CB 0.333 32.042 31.700 0.014 0.000 0.802 184 V N 0.227 120.154 119.914 0.022 0.000 2.323 184 V HA -0.169 3.950 4.120 -0.002 0.000 0.244 184 V C 2.605 178.709 176.094 0.017 0.000 1.041 184 V CA 1.325 63.633 62.300 0.013 0.000 1.025 184 V CB -1.200 30.628 31.823 0.008 0.000 0.656 184 V HN 0.025 nan 8.190 nan 0.000 0.451 185 L N 1.065 122.313 121.223 0.042 0.000 2.093 185 L HA 0.013 4.352 4.340 -0.002 0.000 0.208 185 L C 1.406 178.318 176.870 0.069 0.000 1.085 185 L CA 1.998 56.877 54.840 0.065 0.000 0.755 185 L CB -0.218 41.923 42.059 0.135 0.000 0.904 185 L HN 0.504 nan 8.230 nan 0.000 0.435 186 S N -0.213 115.553 115.700 0.109 0.000 2.259 186 S HA 0.513 4.982 4.470 -0.002 0.000 0.181 186 S C -2.745 171.910 174.600 0.091 0.000 1.589 186 S CA -1.356 56.937 58.200 0.155 0.000 1.234 186 S CB 0.474 63.805 63.200 0.219 0.000 1.119 186 S HN 0.071 nan 8.310 nan 0.000 0.458 187 P HA 0.231 nan 4.420 nan 0.000 0.271 187 P C -0.464 176.858 177.300 0.037 0.000 1.216 187 P CA -0.461 62.663 63.100 0.039 0.000 0.776 187 P CB 0.763 32.477 31.700 0.024 0.000 0.881 188 L N 4.146 125.383 121.223 0.023 0.000 2.312 188 L HA 0.348 4.687 4.340 -0.002 0.000 0.281 188 L C 0.925 177.806 176.870 0.017 0.000 1.070 188 L CA -0.796 54.054 54.840 0.018 0.000 0.805 188 L CB 0.679 42.748 42.059 0.017 0.000 1.174 188 L HN 0.377 nan 8.230 nan 0.000 0.434 189 R N 5.521 126.031 120.500 0.016 0.000 2.640 189 R HA 0.118 4.457 4.340 -0.002 0.000 0.270 189 R C -1.889 174.420 176.300 0.015 0.000 1.024 189 R CA -0.550 55.559 56.100 0.015 0.000 1.085 189 R CB -0.380 29.929 30.300 0.015 0.000 0.963 189 R HN 0.546 nan 8.270 nan 0.000 0.426 190 P HA -0.138 nan 4.420 nan 0.000 0.221 190 P C 0.853 178.161 177.300 0.014 0.000 1.150 190 P CA 1.358 64.465 63.100 0.012 0.000 0.800 190 P CB 0.005 31.711 31.700 0.009 0.000 0.787 191 T N -4.379 110.184 114.554 0.015 0.000 3.113 191 T HA -0.014 4.336 4.350 -0.002 0.000 0.256 191 T C 0.716 175.428 174.700 0.020 0.000 1.131 191 T CA 0.005 62.114 62.100 0.016 0.000 1.074 191 T CB -0.686 68.190 68.868 0.014 0.000 0.944 191 T HN -0.071 nan 8.240 nan 0.000 0.516 192 D N 1.185 121.599 120.400 0.023 0.000 2.393 192 D HA 0.199 4.838 4.640 -0.002 0.000 0.232 192 D C 0.833 177.151 176.300 0.031 0.000 1.192 192 D CA -0.466 53.552 54.000 0.029 0.000 0.882 192 D CB 0.340 41.159 40.800 0.032 0.000 1.038 192 D HN 0.283 nan 8.370 nan 0.000 0.499 193 L N 2.580 123.822 121.223 0.032 0.000 2.477 193 L HA 0.217 4.556 4.340 -0.002 0.000 0.220 193 L C 2.250 179.146 176.870 0.043 0.000 1.106 193 L CA 0.300 55.160 54.840 0.033 0.000 0.851 193 L CB 0.260 42.336 42.059 0.028 0.000 0.994 193 L HN 0.423 nan 8.230 nan 0.000 0.462 194 G N -0.433 108.397 108.800 0.050 0.000 2.426 194 G HA2 -0.085 3.874 3.960 -0.002 0.000 0.214 194 G HA3 -0.085 3.874 3.960 -0.002 0.000 0.214 194 G C 0.755 175.706 174.900 0.086 0.000 1.156 194 G CA 0.132 45.271 45.100 0.064 0.000 0.802 194 G HN 0.189 nan 8.290 nan 0.000 0.534 195 T N 1.421 116.025 114.554 0.082 0.000 2.834 195 T HA 0.361 4.710 4.350 -0.002 0.000 0.298 195 T C -0.059 174.700 174.700 0.098 0.000 0.966 195 T CA -0.202 61.961 62.100 0.105 0.000 1.141 195 T CB 1.917 70.835 68.868 0.084 0.000 0.905 195 T HN -0.084 nan 8.240 nan 0.000 0.535 196 V N 5.107 125.106 119.914 0.141 0.000 2.368 196 V HA 0.233 4.352 4.120 -0.002 0.000 0.266 196 V C 0.420 176.534 176.094 0.032 0.000 1.045 196 V CA -0.505 61.835 62.300 0.066 0.000 0.899 196 V CB 0.935 32.770 31.823 0.020 0.000 1.006 196 V HN 0.815 nan 8.190 nan 0.000 0.470 197 Q N 3.153 122.956 119.800 0.005 0.000 2.390 197 Q HA 0.215 4.554 4.340 -0.002 0.000 0.249 197 Q C 1.135 177.117 176.000 -0.030 0.000 0.996 197 Q CA -0.124 55.674 55.803 -0.009 0.000 0.899 197 Q CB 1.247 29.985 28.738 0.001 0.000 1.216 197 Q HN 0.941 nan 8.270 nan 0.000 0.465 198 T N 0.491 115.023 114.554 -0.037 0.000 3.067 198 T HA 0.349 4.698 4.350 -0.002 0.000 0.261 198 T C 0.879 175.601 174.700 0.037 0.000 1.110 198 T CA 0.333 62.428 62.100 -0.007 0.000 1.113 198 T CB 0.047 68.979 68.868 0.106 0.000 0.917 198 T HN 0.866 nan 8.240 nan 0.000 0.499 199 G N 0.954 109.764 108.800 0.016 0.000 2.699 199 G HA2 0.349 4.308 3.960 -0.002 0.000 0.686 199 G HA3 0.349 4.308 3.960 -0.002 0.000 0.686 199 G C -0.153 174.767 174.900 0.033 0.000 1.301 199 G CA -0.622 44.497 45.100 0.031 0.000 0.816 199 G HN 1.030 nan 8.290 nan 0.000 0.595 200 A N 0.501 123.335 122.820 0.023 0.000 2.466 200 A HA 0.497 4.816 4.320 -0.002 0.000 0.238 200 A C 0.044 177.750 177.584 0.203 0.000 1.074 200 A CA 0.514 52.554 52.037 0.005 0.000 0.774 200 A CB 0.138 19.142 19.000 0.007 0.000 1.015 200 A HN 1.221 nan 8.150 nan 0.000 0.498 201 W N 1.985 123.261 121.300 -0.040 0.000 2.311 201 W HA 0.551 5.210 4.660 -0.002 0.000 0.317 201 W C -0.522 175.972 176.519 -0.042 0.000 1.065 201 W CA -0.784 56.534 57.345 -0.046 0.000 1.364 201 W CB 0.059 29.491 29.460 -0.046 0.000 1.233 201 W HN 0.308 nan 8.180 nan 0.000 0.409 202 I N 4.221 124.888 120.570 0.162 0.000 2.436 202 I HA 0.278 4.447 4.170 -0.002 0.000 0.289 202 I C -0.424 175.716 176.117 0.038 0.000 1.010 202 I CA -1.026 60.320 61.300 0.077 0.000 1.098 202 I CB 2.089 40.121 38.000 0.052 0.000 1.266 202 I HN 0.064 nan 8.210 nan 0.000 0.434 203 L N 8.600 129.836 121.223 0.022 0.000 2.265 203 L HA 0.465 4.804 4.340 -0.002 0.000 0.288 203 L C -2.211 174.655 176.870 -0.007 0.000 1.058 203 L CA -1.529 53.310 54.840 -0.001 0.000 0.809 203 L CB 1.057 43.113 42.059 -0.004 0.000 1.179 203 L HN 0.312 nan 8.230 nan 0.000 0.429 204 P HA 0.030 nan 4.420 nan 0.000 0.264 204 P C -1.210 176.079 177.300 -0.018 0.000 1.229 204 P CA -0.107 62.984 63.100 -0.014 0.000 0.780 204 P CB 0.334 32.024 31.700 -0.016 0.000 0.808 205 D N 3.147 123.535 120.400 -0.021 0.000 2.339 205 D HA 0.030 4.670 4.640 -0.002 0.000 0.241 205 D C 0.683 176.968 176.300 -0.026 0.000 1.183 205 D CA 0.045 54.028 54.000 -0.029 0.000 0.859 205 D CB 0.650 41.424 40.800 -0.043 0.000 1.067 205 D HN 0.239 nan 8.370 nan 0.000 0.484 206 Q N 2.698 122.485 119.800 -0.022 0.000 2.319 206 Q HA 0.101 4.440 4.340 -0.002 0.000 0.202 206 Q C 0.126 176.116 176.000 -0.018 0.000 0.896 206 Q CA -0.056 55.736 55.803 -0.018 0.000 0.942 206 Q CB 0.671 29.400 28.738 -0.015 0.000 1.083 206 Q HN 0.336 nan 8.270 nan 0.000 0.510 207 R N 2.153 122.640 120.500 -0.022 0.000 2.489 207 R HA 0.155 4.494 4.340 -0.002 0.000 0.287 207 R C -2.221 174.068 176.300 -0.019 0.000 1.053 207 R CA -1.327 54.760 56.100 -0.021 0.000 1.036 207 R CB -0.171 30.113 30.300 -0.027 0.000 0.966 207 R HN -0.033 nan 8.270 nan 0.000 0.432 208 P HA 0.030 nan 4.420 nan 0.000 0.272 208 P C -0.300 176.997 177.300 -0.005 0.000 1.230 208 P CA -0.212 62.885 63.100 -0.006 0.000 0.788 208 P CB 0.547 32.246 31.700 -0.001 0.000 0.949 209 L N 0.688 121.913 121.223 0.003 0.000 2.452 209 L HA 0.168 4.507 4.340 -0.002 0.000 0.267 209 L C 1.235 178.115 176.870 0.016 0.000 1.188 209 L CA -0.370 54.477 54.840 0.012 0.000 0.821 209 L CB 0.153 42.228 42.059 0.027 0.000 1.102 209 L HN 0.501 nan 8.230 nan 0.000 0.470 210 S N 1.176 116.887 115.700 0.019 0.000 2.576 210 S HA 0.129 4.598 4.470 -0.002 0.000 0.272 210 S C 1.120 175.737 174.600 0.029 0.000 1.352 210 S CA -0.141 58.071 58.200 0.019 0.000 1.021 210 S CB 1.283 64.492 63.200 0.015 0.000 0.887 210 S HN 0.709 nan 8.310 nan 0.000 0.542 211 A N 1.465 124.300 122.820 0.025 0.000 1.940 211 A HA -0.087 4.232 4.320 -0.002 0.000 0.219 211 A C 2.021 179.632 177.584 0.046 0.000 1.176 211 A CA 1.859 53.915 52.037 0.032 0.000 0.631 211 A CB -1.096 17.918 19.000 0.024 0.000 0.814 211 A HN 0.905 nan 8.150 nan 0.000 0.446 212 E N -0.635 119.590 120.200 0.042 0.000 2.072 212 E HA -0.121 4.228 4.350 -0.002 0.000 0.191 212 E C 1.882 178.535 176.600 0.088 0.000 0.985 212 E CA 1.056 57.487 56.400 0.052 0.000 0.801 212 E CB -0.358 29.354 29.700 0.020 0.000 0.750 212 E HN 0.495 nan 8.360 nan 0.000 0.452 213 L N 0.931 122.199 121.223 0.074 0.000 2.056 213 L HA -0.112 4.227 4.340 -0.002 0.000 0.207 213 L C 2.101 179.064 176.870 0.156 0.000 1.078 213 L CA 1.778 56.689 54.840 0.117 0.000 0.749 213 L CB -0.501 41.607 42.059 0.081 0.000 0.901 213 L HN -0.001 nan 8.230 nan 0.000 0.433 214 E N -0.291 119.970 120.200 0.101 0.000 2.058 214 E HA -0.152 4.197 4.350 -0.002 0.000 0.194 214 E C 2.136 178.792 176.600 0.093 0.000 0.997 214 E CA 1.622 58.073 56.400 0.084 0.000 0.801 214 E CB -0.908 28.824 29.700 0.054 0.000 0.746 214 E HN 0.506 nan 8.360 nan 0.000 0.450 215 G N -0.346 108.514 108.800 0.100 0.000 2.446 215 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.217 215 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.217 215 G C 1.560 176.539 174.900 0.131 0.000 1.168 215 G CA 0.820 45.978 45.100 0.097 0.000 0.771 215 G HN 0.374 nan 8.290 nan 0.000 0.551 216 F N 1.250 121.215 119.950 0.024 0.000 2.095 216 F HA -0.026 4.503 4.527 0.002 0.000 0.298 216 F C 2.535 178.353 175.800 0.031 0.000 1.104 216 F CA 1.297 59.314 58.000 0.028 0.000 1.232 216 F CB -0.245 38.775 39.000 0.033 0.000 0.987 216 F HN 0.048 nan 8.300 nan 0.000 0.475 217 L N -0.323 120.971 121.223 0.118 0.000 2.083 217 L HA -0.199 4.140 4.340 -0.002 0.000 0.209 217 L C 2.491 179.334 176.870 -0.045 0.000 1.083 217 L CA 1.422 56.272 54.840 0.018 0.000 0.752 217 L CB -0.588 41.525 42.059 0.090 0.000 0.899 217 L HN 0.038 nan 8.230 nan 0.000 0.433 218 R N -0.232 120.259 120.500 -0.016 0.000 2.189 218 R HA 0.007 4.346 4.340 -0.002 0.000 0.218 218 R C 2.081 178.349 176.300 -0.053 0.000 1.074 218 R CA 0.864 56.950 56.100 -0.022 0.000 0.991 218 R CB -0.208 30.094 30.300 0.003 0.000 0.883 218 R HN 0.285 nan 8.270 nan 0.000 0.457 219 A N 0.379 123.143 122.820 -0.093 0.000 2.251 219 A HA 0.292 4.611 4.320 -0.002 0.000 0.209 219 A C 0.809 178.308 177.584 -0.141 0.000 1.187 219 A CA 0.836 52.812 52.037 -0.102 0.000 0.823 219 A CB 0.315 19.260 19.000 -0.090 0.000 0.846 219 A HN 0.382 nan 8.150 nan 0.000 0.486 220 G N -1.272 107.422 108.800 -0.176 0.000 2.490 220 G HA2 0.436 4.395 3.960 -0.002 0.000 0.308 220 G HA3 0.436 4.395 3.960 -0.002 0.000 0.308 220 G C -0.349 174.471 174.900 -0.134 0.000 1.286 220 G CA 0.135 45.139 45.100 -0.160 0.000 0.825 220 G HN 0.717 nan 8.290 nan 0.000 0.479 221 S N 0.114 115.750 115.700 -0.106 0.000 2.579 221 S HA 0.496 4.965 4.470 -0.002 0.000 0.275 221 S C -2.577 171.984 174.600 -0.064 0.000 1.345 221 S CA -0.703 57.458 58.200 -0.065 0.000 1.031 221 S CB 0.980 64.156 63.200 -0.041 0.000 0.892 221 S HN 0.369 nan 8.310 nan 0.000 0.529 222 P HA 0.208 nan 4.420 nan 0.000 0.261 222 P C -2.116 175.204 177.300 0.033 0.000 1.183 222 P CA -0.735 62.370 63.100 0.009 0.000 0.761 222 P CB -0.130 31.584 31.700 0.023 0.000 0.785 223 P HA 0.144 nan 4.420 nan 0.000 0.279 223 P C -0.857 176.532 177.300 0.149 0.000 1.276 223 P CA -0.242 62.940 63.100 0.138 0.000 0.801 223 P CB 0.847 32.719 31.700 0.288 0.000 1.127 224 V N 0.896 120.899 119.914 0.149 0.000 2.427 224 V HA 0.181 4.300 4.120 -0.002 0.000 0.286 224 V C -0.015 176.194 176.094 0.193 0.000 1.034 224 V CA -0.570 61.814 62.300 0.141 0.000 0.893 224 V CB 0.523 32.401 31.823 0.091 0.000 0.982 224 V HN 0.458 nan 8.190 nan 0.000 0.452 225 Y N 4.918 125.265 120.300 0.077 0.000 2.304 225 Y HA 0.591 5.139 4.550 -0.002 0.000 0.328 225 Y C -0.322 175.598 175.900 0.034 0.000 1.123 225 Y CA -0.151 58.005 58.100 0.094 0.000 1.218 225 Y CB 1.356 39.916 38.460 0.167 0.000 1.207 225 Y HN 0.393 nan 8.280 nan 0.000 0.495 226 V N 5.376 125.108 119.914 -0.303 0.000 2.577 226 V HA 0.813 4.932 4.120 -0.002 0.000 0.303 226 V C -0.135 175.687 176.094 -0.452 0.000 1.042 226 V CA -0.234 61.928 62.300 -0.230 0.000 0.872 226 V CB 1.311 33.078 31.823 -0.093 0.000 0.998 226 V HN 1.025 nan 8.190 nan 0.000 0.423 227 G N 2.203 110.829 108.800 -0.289 0.000 2.703 227 G HA2 0.618 4.577 3.960 -0.002 0.000 0.294 227 G HA3 0.618 4.577 3.960 -0.002 0.000 0.294 227 G C -1.166 173.539 174.900 -0.326 0.000 1.451 227 G CA -0.340 44.674 45.100 -0.143 0.000 0.869 227 G HN 0.407 nan 8.290 nan 0.000 0.516 228 F N 1.244 121.214 119.950 0.033 0.000 2.724 228 F HA 0.445 4.971 4.527 -0.001 0.000 0.310 228 F C 1.673 177.128 175.800 -0.574 0.000 1.107 228 F CA 0.490 58.403 58.000 -0.147 0.000 1.218 228 F CB 0.928 39.881 39.000 -0.079 0.000 1.042 228 F HN 1.102 nan 8.300 nan 0.000 0.540 229 G N 0.762 109.418 108.800 -0.240 0.000 2.550 229 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.277 229 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.277 229 G C 1.147 175.805 174.900 -0.403 0.000 1.190 229 G CA 0.364 45.272 45.100 -0.321 0.000 0.971 229 G HN 0.181 nan 8.290 nan 0.000 0.559 230 S N 1.307 116.626 115.700 -0.636 0.000 2.527 230 S HA 0.361 4.830 4.470 -0.002 0.000 0.222 230 S C 1.342 175.730 174.600 -0.353 0.000 0.985 230 S CA 1.181 58.736 58.200 -1.075 0.000 0.921 230 S CB 0.012 62.352 63.200 -1.434 0.000 0.772 230 S HN 1.255 nan 8.310 nan 0.000 0.529 231 G N 2.323 110.993 108.800 -0.217 0.000 2.568 231 G HA2 0.527 4.486 3.960 -0.002 0.000 0.293 231 G HA3 0.527 4.486 3.960 -0.002 0.000 0.293 231 G C -2.824 172.094 174.900 0.030 0.000 1.347 231 G CA -1.511 43.570 45.100 -0.032 0.000 1.039 231 G HN 0.081 nan 8.290 nan 0.000 0.523 232 P HA 0.417 nan 4.420 nan 0.000 0.274 232 P C -0.651 176.589 177.300 -0.101 0.000 1.237 232 P CA -0.035 63.063 63.100 -0.003 0.000 0.793 232 P CB 1.401 33.102 31.700 0.002 0.000 0.977 233 A N 2.982 125.664 122.820 -0.229 0.000 2.320 233 A HA 0.721 5.041 4.320 -0.002 0.000 0.334 233 A C -2.259 175.041 177.584 -0.473 0.000 1.147 233 A CA -1.764 49.891 52.037 -0.637 0.000 0.820 233 A CB -0.082 18.564 19.000 -0.590 0.000 1.218 233 A HN 0.432 nan 8.150 nan 0.000 0.482 234 P HA 0.297 nan 4.420 nan 0.000 0.271 234 P C 0.021 177.198 177.300 -0.205 0.000 1.233 234 P CA 0.028 62.952 63.100 -0.293 0.000 0.789 234 P CB 0.440 31.986 31.700 -0.256 0.000 0.951 235 A N 1.947 124.698 122.820 -0.115 0.000 2.567 235 A HA 0.016 4.335 4.320 -0.002 0.000 0.240 235 A C 0.933 178.474 177.584 -0.072 0.000 1.053 235 A CA 0.119 52.110 52.037 -0.076 0.000 0.755 235 A CB -0.719 18.255 19.000 -0.043 0.000 0.978 235 A HN 0.681 nan 8.150 nan 0.000 0.507 236 E N -0.147 120.018 120.200 -0.058 0.000 2.722 236 E HA -0.343 4.006 4.350 -0.002 0.000 0.265 236 E C 1.100 177.672 176.600 -0.047 0.000 1.081 236 E CA 0.959 57.335 56.400 -0.040 0.000 0.781 236 E CB -2.424 27.262 29.700 -0.023 0.000 1.372 236 E HN 1.136 nan 8.360 nan 0.000 0.423 237 A N 0.746 123.513 122.820 -0.087 0.000 1.892 237 A HA -0.063 4.256 4.320 -0.002 0.000 0.218 237 A C 2.494 180.082 177.584 0.007 0.000 1.188 237 A CA 2.802 54.785 52.037 -0.090 0.000 0.631 237 A CB -0.551 18.298 19.000 -0.252 0.000 0.822 237 A HN 0.570 nan 8.150 nan 0.000 0.447 238 A N -0.709 122.114 122.820 0.005 0.000 1.877 238 A HA -0.158 4.161 4.320 -0.002 0.000 0.216 238 A C 2.290 179.885 177.584 0.019 0.000 1.186 238 A CA 1.757 53.808 52.037 0.024 0.000 0.620 238 A CB -0.522 18.484 19.000 0.010 0.000 0.822 238 A HN 0.558 nan 8.150 nan 0.000 0.443 239 R N -0.355 120.149 120.500 0.008 0.000 2.073 239 R HA -0.101 4.238 4.340 -0.002 0.000 0.234 239 R C 2.001 178.310 176.300 0.016 0.000 1.134 239 R CA 1.876 57.982 56.100 0.010 0.000 0.952 239 R CB -0.465 29.837 30.300 0.004 0.000 0.850 239 R HN 0.302 nan 8.270 nan 0.000 0.433 240 V N 1.113 121.036 119.914 0.014 0.000 2.295 240 V HA -0.244 3.875 4.120 -0.002 0.000 0.246 240 V C 2.512 178.624 176.094 0.030 0.000 1.049 240 V CA 2.009 64.320 62.300 0.019 0.000 1.024 240 V CB -0.736 31.093 31.823 0.010 0.000 0.648 240 V HN 0.559 nan 8.190 nan 0.000 0.447 241 A N -0.249 122.597 122.820 0.043 0.000 1.873 241 A HA -0.138 4.181 4.320 -0.002 0.000 0.215 241 A C 2.173 179.782 177.584 0.041 0.000 1.186 241 A CA 1.794 53.863 52.037 0.053 0.000 0.616 241 A CB -0.523 18.529 19.000 0.086 0.000 0.823 241 A HN 0.489 nan 8.150 nan 0.000 0.442 242 I N -0.315 120.276 120.570 0.035 0.000 2.226 242 I HA -0.267 3.902 4.170 -0.002 0.000 0.245 242 I C 2.497 178.635 176.117 0.034 0.000 1.100 242 I CA 1.647 62.968 61.300 0.033 0.000 1.374 242 I CB -0.392 37.624 38.000 0.027 0.000 1.057 242 I HN 0.428 nan 8.210 nan 0.000 0.413 243 E N 0.739 120.957 120.200 0.030 0.000 2.106 243 E HA -0.182 4.167 4.350 -0.002 0.000 0.192 243 E C 2.325 178.943 176.600 0.030 0.000 0.984 243 E CA 1.188 57.605 56.400 0.028 0.000 0.806 243 E CB -0.147 29.567 29.700 0.024 0.000 0.750 243 E HN 0.522 nan 8.360 nan 0.000 0.458 244 A N 0.871 123.710 122.820 0.032 0.000 1.897 244 A HA -0.098 4.222 4.320 -0.002 0.000 0.215 244 A C 2.467 180.072 177.584 0.035 0.000 1.181 244 A CA 0.856 52.913 52.037 0.034 0.000 0.620 244 A CB -0.457 18.565 19.000 0.036 0.000 0.821 244 A HN 0.093 nan 8.150 nan 0.000 0.443 245 V N 0.046 119.983 119.914 0.039 0.000 2.307 245 V HA -0.254 3.866 4.120 -0.002 0.000 0.245 245 V C 2.601 178.720 176.094 0.042 0.000 1.045 245 V CA 2.164 64.490 62.300 0.043 0.000 1.024 245 V CB -0.828 31.026 31.823 0.052 0.000 0.651 245 V HN 0.514 nan 8.190 nan 0.000 0.449 246 R N 0.232 120.757 120.500 0.042 0.000 2.103 246 R HA -0.182 4.157 4.340 -0.002 0.000 0.242 246 R C 2.402 178.720 176.300 0.030 0.000 1.142 246 R CA 1.570 57.692 56.100 0.038 0.000 0.960 246 R CB -0.660 29.662 30.300 0.036 0.000 0.858 246 R HN 0.540 nan 8.270 nan 0.000 0.439 247 A N 0.691 123.529 122.820 0.029 0.000 2.024 247 A HA -0.155 4.164 4.320 -0.002 0.000 0.220 247 A C 1.699 179.297 177.584 0.023 0.000 1.164 247 A CA 1.197 53.248 52.037 0.025 0.000 0.643 247 A CB -0.097 18.918 19.000 0.025 0.000 0.806 247 A HN 0.202 nan 8.150 nan 0.000 0.451 248 Q N -1.286 118.530 119.800 0.026 0.000 2.320 248 Q HA 0.194 4.533 4.340 -0.002 0.000 0.201 248 Q C 1.036 177.048 176.000 0.021 0.000 0.910 248 Q CA 0.634 56.451 55.803 0.023 0.000 0.946 248 Q CB -0.050 28.703 28.738 0.025 0.000 1.062 248 Q HN 0.941 nan 8.270 nan 0.000 0.503 249 G N 1.699 110.512 108.800 0.022 0.000 2.176 249 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.252 249 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.252 249 G C -0.020 174.893 174.900 0.020 0.000 1.024 249 G CA 0.037 45.148 45.100 0.019 0.000 0.755 249 G HN 0.084 nan 8.290 nan 0.000 0.507 250 R N -0.485 120.034 120.500 0.030 0.000 2.778 250 R HA 0.562 4.901 4.340 -0.002 0.000 0.277 250 R C 0.742 177.077 176.300 0.058 0.000 0.977 250 R CA -0.860 55.263 56.100 0.038 0.000 0.950 250 R CB 1.138 31.465 30.300 0.045 0.000 1.165 250 R HN 0.352 nan 8.270 nan 0.000 0.474 251 R N 0.232 120.773 120.500 0.067 0.000 2.577 251 R HA 0.480 4.819 4.340 -0.002 0.000 0.269 251 R C -0.273 176.148 176.300 0.203 0.000 1.084 251 R CA -0.658 55.525 56.100 0.138 0.000 1.163 251 R CB 0.711 31.056 30.300 0.076 0.000 1.100 251 R HN 0.198 nan 8.270 nan 0.000 0.547 252 V N 1.449 121.529 119.914 0.277 0.000 2.588 252 V HA 0.277 4.396 4.120 -0.002 0.000 0.304 252 V C -0.394 175.784 176.094 0.141 0.000 1.042 252 V CA -0.902 61.504 62.300 0.175 0.000 0.877 252 V CB 1.970 33.842 31.823 0.082 0.000 0.996 252 V HN 0.413 nan 8.190 nan 0.000 0.425 253 V N 5.775 125.750 119.914 0.102 0.000 2.328 253 V HA 0.396 4.515 4.120 -0.002 0.000 0.278 253 V C -0.338 175.654 176.094 -0.169 0.000 1.021 253 V CA -0.392 61.887 62.300 -0.036 0.000 0.838 253 V CB 1.386 33.284 31.823 0.125 0.000 0.999 253 V HN 0.672 nan 8.190 nan 0.000 0.447 254 L N 5.307 126.417 121.223 -0.188 0.000 2.262 254 L HA 0.533 4.872 4.340 -0.002 0.000 0.288 254 L C 0.412 177.157 176.870 -0.209 0.000 1.035 254 L CA 0.527 55.247 54.840 -0.199 0.000 0.820 254 L CB 1.602 43.601 42.059 -0.100 0.000 1.204 254 L HN 0.612 nan 8.230 nan 0.000 0.424 255 S N 2.118 117.625 115.700 -0.321 0.000 2.474 255 S HA 0.191 4.660 4.470 -0.002 0.000 0.276 255 S C 1.403 175.992 174.600 -0.018 0.000 1.227 255 S CA 0.051 58.163 58.200 -0.147 0.000 1.050 255 S CB 0.588 63.714 63.200 -0.123 0.000 0.939 255 S HN 0.888 nan 8.310 nan 0.000 0.490 256 S N 5.133 120.846 115.700 0.022 0.000 2.370 256 S HA 0.156 4.625 4.470 -0.002 0.000 0.226 256 S C 1.474 176.141 174.600 0.111 0.000 1.033 256 S CA 0.461 58.693 58.200 0.054 0.000 1.011 256 S CB -1.707 61.519 63.200 0.042 0.000 0.852 256 S HN 1.869 nan 8.310 nan 0.000 0.457 257 G N 0.518 109.408 108.800 0.149 0.000 2.749 257 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.242 257 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.242 257 G C 0.149 175.249 174.900 0.335 0.000 1.364 257 G CA 0.090 45.321 45.100 0.219 0.000 0.888 257 G HN 0.385 nan 8.290 nan 0.000 0.566 258 W N 0.134 121.453 121.300 0.032 0.000 2.465 258 W HA 0.263 4.922 4.660 -0.002 0.000 0.268 258 W C 2.892 179.417 176.519 0.010 0.000 1.242 258 W CA 1.716 59.072 57.345 0.018 0.000 1.248 258 W CB -1.147 28.326 29.460 0.022 0.000 1.118 258 W HN 0.957 nan 8.180 nan 0.000 0.587 259 A N -0.090 122.866 122.820 0.227 0.000 2.067 259 A HA 0.281 4.600 4.320 -0.002 0.000 0.219 259 A C 1.911 179.541 177.584 0.076 0.000 1.158 259 A CA 1.389 53.495 52.037 0.115 0.000 0.661 259 A CB -0.958 18.079 19.000 0.061 0.000 0.801 259 A HN 0.605 nan 8.150 nan 0.000 0.452 260 G N -0.753 108.101 108.800 0.089 0.000 2.256 260 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.272 260 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.272 260 G C -0.010 174.909 174.900 0.032 0.000 1.076 260 G CA 0.241 45.371 45.100 0.050 0.000 0.882 260 G HN 0.479 nan 8.290 nan 0.000 0.497 261 L N -0.348 120.901 121.223 0.042 0.000 2.461 261 L HA 0.533 4.872 4.340 -0.002 0.000 0.272 261 L C 1.249 178.126 176.870 0.011 0.000 1.197 261 L CA 0.656 55.511 54.840 0.026 0.000 0.836 261 L CB 0.677 42.765 42.059 0.049 0.000 1.105 261 L HN 0.393 nan 8.230 nan 0.000 0.477 262 G N 1.111 109.912 108.800 0.001 0.000 2.725 262 G HA2 0.509 4.468 3.960 -0.002 0.000 0.288 262 G HA3 0.509 4.468 3.960 -0.002 0.000 0.288 262 G C -1.161 173.733 174.900 -0.011 0.000 1.399 262 G CA -1.013 44.082 45.100 -0.009 0.000 0.859 262 G HN 0.680 nan 8.290 nan 0.000 0.479 263 R N -1.025 119.465 120.500 -0.017 0.000 2.784 263 R HA 0.269 4.608 4.340 -0.002 0.000 0.266 263 R C 0.738 177.035 176.300 -0.006 0.000 1.044 263 R CA 0.158 56.249 56.100 -0.014 0.000 1.151 263 R CB 0.541 30.829 30.300 -0.019 0.000 1.037 263 R HN 0.658 nan 8.270 nan 0.000 0.478 264 I N -2.902 117.668 120.570 -0.000 0.000 3.968 264 I HA 0.260 4.429 4.170 -0.002 0.000 0.328 264 I C -0.842 175.278 176.117 0.005 0.000 1.290 264 I CA -0.382 60.919 61.300 0.003 0.000 1.163 264 I CB -0.072 37.931 38.000 0.006 0.000 1.024 264 I HN 0.754 nan 8.210 nan 0.000 0.413 265 D N -0.773 119.630 120.400 0.006 0.000 2.779 265 D HA 0.164 4.803 4.640 -0.002 0.000 0.331 265 D C -0.162 176.143 176.300 0.009 0.000 1.331 265 D CA -0.555 53.450 54.000 0.008 0.000 0.866 265 D CB 0.340 41.147 40.800 0.013 0.000 1.409 265 D HN -0.179 nan 8.370 nan 0.000 0.486 266 E N -0.321 119.886 120.200 0.012 0.000 2.403 266 E HA 0.262 4.611 4.350 -0.002 0.000 0.188 266 E C 0.549 177.163 176.600 0.024 0.000 1.056 266 E CA -0.061 56.347 56.400 0.015 0.000 0.892 266 E CB -0.019 29.689 29.700 0.013 0.000 1.049 266 E HN 0.509 nan 8.360 nan 0.000 0.465 267 G N 2.510 111.328 108.800 0.029 0.000 2.305 267 G HA2 -0.036 3.923 3.960 -0.002 0.000 0.243 267 G HA3 -0.036 3.923 3.960 -0.002 0.000 0.243 267 G C 0.580 175.519 174.900 0.066 0.000 1.288 267 G CA -0.240 44.886 45.100 0.044 0.000 0.901 267 G HN 0.063 nan 8.290 nan 0.000 0.516 268 D N 1.320 121.768 120.400 0.081 0.000 2.349 268 D HA -0.089 4.550 4.640 -0.002 0.000 0.224 268 D C 1.051 177.482 176.300 0.218 0.000 1.029 268 D CA 0.449 54.524 54.000 0.126 0.000 0.879 268 D CB 0.227 41.087 40.800 0.099 0.000 0.906 268 D HN 0.445 nan 8.370 nan 0.000 0.528 269 D N -0.430 120.080 120.400 0.184 0.000 2.328 269 D HA -0.014 4.625 4.640 -0.002 0.000 0.226 269 D C -0.202 176.310 176.300 0.353 0.000 1.066 269 D CA -0.452 53.691 54.000 0.238 0.000 0.861 269 D CB -0.689 40.186 40.800 0.125 0.000 0.912 269 D HN 0.081 nan 8.370 nan 0.000 0.521 270 C N 0.586 120.024 119.300 0.230 0.000 2.498 270 C HA 0.690 5.150 4.460 -0.002 0.000 0.316 270 C C -0.718 174.111 174.990 -0.268 0.000 1.209 270 C CA -1.016 58.020 59.018 0.030 0.000 1.518 270 C CB 1.050 28.791 27.740 0.002 0.000 2.147 270 C HN 0.357 nan 8.230 nan 0.000 0.483 271 L N 3.643 124.495 121.223 -0.619 0.000 2.381 271 L HA 0.740 5.079 4.340 -0.002 0.000 0.274 271 L C -0.732 175.928 176.870 -0.350 0.000 0.988 271 L CA -0.072 54.375 54.840 -0.655 0.000 0.824 271 L CB 1.666 42.984 42.059 -1.234 0.000 1.263 271 L HN 0.532 nan 8.230 nan 0.000 0.410 272 V N 5.522 125.309 119.914 -0.211 0.000 2.432 272 V HA 0.595 4.714 4.120 -0.002 0.000 0.275 272 V C -0.090 175.942 176.094 -0.103 0.000 1.043 272 V CA -0.414 61.808 62.300 -0.130 0.000 0.925 272 V CB 1.441 33.216 31.823 -0.080 0.000 0.985 272 V HN 0.628 nan 8.190 nan 0.000 0.466 273 V N 2.312 122.182 119.914 -0.074 0.000 2.864 273 V HA 1.028 5.147 4.120 -0.002 0.000 0.314 273 V C 0.401 176.500 176.094 0.007 0.000 1.073 273 V CA 0.025 62.308 62.300 -0.028 0.000 0.956 273 V CB 1.497 33.322 31.823 0.003 0.000 1.023 273 V HN 0.809 nan 8.190 nan 0.000 0.435 274 G N 1.435 110.245 108.800 0.018 0.000 2.829 274 G HA2 0.404 4.363 3.960 -0.002 0.000 0.173 274 G HA3 0.404 4.363 3.960 -0.002 0.000 0.173 274 G C -0.101 174.828 174.900 0.049 0.000 1.476 274 G CA -0.204 44.919 45.100 0.039 0.000 1.072 274 G HN 1.078 nan 8.290 nan 0.000 0.577 275 E N -0.273 119.949 120.200 0.038 0.000 2.465 275 E HA 0.293 4.642 4.350 -0.002 0.000 0.260 275 E C 0.065 176.648 176.600 -0.027 0.000 0.980 275 E CA 0.031 56.434 56.400 0.005 0.000 0.927 275 E CB 0.565 30.272 29.700 0.012 0.000 0.934 275 E HN 0.629 nan 8.360 nan 0.000 0.459 276 V N 2.075 121.934 119.914 -0.092 0.000 3.130 276 V HA 0.505 4.624 4.120 -0.002 0.000 0.310 276 V C -0.317 175.657 176.094 -0.200 0.000 1.158 276 V CA -1.301 60.945 62.300 -0.090 0.000 1.029 276 V CB 1.972 33.798 31.823 0.005 0.000 1.057 276 V HN 0.695 nan 8.190 nan 0.000 0.436 277 N N 0.835 119.455 118.700 -0.134 0.000 2.406 277 N HA 0.187 4.926 4.740 -0.002 0.000 0.269 277 N C 0.834 176.222 175.510 -0.203 0.000 1.210 277 N CA 0.547 53.506 53.050 -0.150 0.000 0.966 277 N CB -0.392 38.044 38.487 -0.085 0.000 1.293 277 N HN 0.940 nan 8.380 nan 0.000 0.491 278 H N 1.987 120.803 119.070 -0.423 0.000 2.353 278 H HA -0.106 4.449 4.556 -0.002 0.000 0.300 278 H C 1.213 176.137 175.328 -0.672 0.000 1.090 278 H CA 1.181 56.681 56.048 -0.913 0.000 1.327 278 H CB 0.624 29.822 29.762 -0.941 0.000 1.383 278 H HN 0.643 nan 8.280 nan 0.000 0.508 279 Q N 0.058 119.754 119.800 -0.174 0.000 2.096 279 Q HA -0.133 4.206 4.340 -0.002 0.000 0.204 279 Q C 2.480 178.446 176.000 -0.056 0.000 0.982 279 Q CA 1.625 57.384 55.803 -0.073 0.000 0.850 279 Q CB 0.126 28.843 28.738 -0.035 0.000 0.901 279 Q HN 0.273 nan 8.270 nan 0.000 0.422 280 V N 0.363 120.233 119.914 -0.073 0.000 2.302 280 V HA -0.197 3.922 4.120 -0.002 0.000 0.243 280 V C 2.042 178.120 176.094 -0.026 0.000 1.036 280 V CA 1.216 63.494 62.300 -0.036 0.000 1.020 280 V CB -0.463 31.343 31.823 -0.029 0.000 0.657 280 V HN 0.306 nan 8.190 nan 0.000 0.453 281 L N -0.366 120.809 121.223 -0.080 0.000 2.046 281 L HA -0.112 4.227 4.340 -0.002 0.000 0.208 281 L C 2.147 179.065 176.870 0.081 0.000 1.077 281 L CA 2.139 56.967 54.840 -0.020 0.000 0.747 281 L CB -0.787 41.240 42.059 -0.054 0.000 0.896 281 L HN 0.241 nan 8.230 nan 0.000 0.432 282 F N 0.142 120.048 119.950 -0.073 0.000 2.451 282 F HA 0.075 4.600 4.527 -0.003 0.000 0.299 282 F C 2.430 178.191 175.800 -0.065 0.000 1.101 282 F CA 0.591 58.515 58.000 -0.126 0.000 1.436 282 F CB -1.688 37.181 39.000 -0.219 0.000 1.074 282 F HN 0.223 nan 8.300 nan 0.000 0.553 283 G N -0.487 108.392 108.800 0.132 0.000 2.744 283 G HA2 -0.105 3.854 3.960 -0.002 0.000 0.211 283 G HA3 -0.105 3.854 3.960 -0.002 0.000 0.211 283 G C 1.538 176.476 174.900 0.065 0.000 1.143 283 G CA -0.017 45.127 45.100 0.074 0.000 0.788 283 G HN 0.288 nan 8.290 nan 0.000 0.534 284 R N -0.446 120.105 120.500 0.085 0.000 2.600 284 R HA 0.266 4.605 4.340 -0.002 0.000 0.392 284 R C -0.247 176.112 176.300 0.097 0.000 1.032 284 R CA -0.136 56.010 56.100 0.076 0.000 1.139 284 R CB 1.275 31.617 30.300 0.071 0.000 1.400 284 R HN 0.274 nan 8.270 nan 0.000 0.566 285 V N -3.696 116.286 119.914 0.113 0.000 2.919 285 V HA 0.731 4.850 4.120 -0.002 0.000 0.316 285 V C 0.870 177.005 176.094 0.069 0.000 1.077 285 V CA -0.633 61.739 62.300 0.120 0.000 0.977 285 V CB 1.837 33.770 31.823 0.183 0.000 1.039 285 V HN 0.021 nan 8.190 nan 0.000 0.441 286 A N 1.935 124.792 122.820 0.062 0.000 1.970 286 A HA 0.782 5.101 4.320 -0.002 0.000 0.216 286 A C 1.183 178.777 177.584 0.017 0.000 1.170 286 A CA 1.167 53.224 52.037 0.034 0.000 0.645 286 A CB -0.360 18.661 19.000 0.034 0.000 0.816 286 A HN 2.249 nan 8.150 nan 0.000 0.447 287 A N -2.233 120.600 122.820 0.022 0.000 2.601 287 A HA 0.568 4.887 4.320 -0.002 0.000 0.291 287 A C -1.557 176.018 177.584 -0.015 0.000 1.075 287 A CA -0.295 51.735 52.037 -0.012 0.000 0.671 287 A CB 0.697 19.697 19.000 0.000 0.000 1.277 287 A HN 0.548 nan 8.150 nan 0.000 0.417 288 V N 0.938 120.805 119.914 -0.079 0.000 2.483 288 V HA 0.490 4.609 4.120 -0.002 0.000 0.297 288 V C -0.546 175.557 176.094 0.015 0.000 1.027 288 V CA -0.598 61.649 62.300 -0.088 0.000 0.855 288 V CB 1.491 33.002 31.823 -0.520 0.000 0.995 288 V HN 0.742 nan 8.190 nan 0.000 0.424 289 V N 6.366 126.313 119.914 0.056 0.000 2.383 289 V HA 0.572 4.691 4.120 -0.002 0.000 0.275 289 V C 0.043 176.099 176.094 -0.064 0.000 1.036 289 V CA -0.214 62.061 62.300 -0.043 0.000 0.889 289 V CB 0.678 32.465 31.823 -0.059 0.000 0.985 289 V HN 1.071 nan 8.190 nan 0.000 0.459 290 H N 3.878 122.815 119.070 -0.222 0.000 2.933 290 H HA 0.401 4.956 4.556 -0.002 0.000 0.310 290 H C 0.064 175.286 175.328 -0.176 0.000 1.351 290 H CA -0.613 55.294 56.048 -0.235 0.000 1.137 290 H CB 1.312 31.005 29.762 -0.114 0.000 1.853 290 H HN 0.626 nan 8.280 nan 0.000 0.539 291 H N -0.421 118.577 119.070 -0.120 0.000 2.551 291 H HA 0.141 4.696 4.556 -0.002 0.000 0.266 291 H C 1.144 176.515 175.328 0.071 0.000 0.964 291 H CA 0.497 56.561 56.048 0.026 0.000 1.180 291 H CB -0.551 29.324 29.762 0.187 0.000 1.408 291 H HN 0.965 nan 8.280 nan 0.000 0.563 292 G N 1.303 109.957 108.800 -0.243 0.000 2.356 292 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.296 292 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.296 292 G C 0.902 175.644 174.900 -0.264 0.000 1.022 292 G CA 0.877 45.881 45.100 -0.160 0.000 0.961 292 G HN 1.104 nan 8.290 nan 0.000 0.510 293 G N -1.019 107.493 108.800 -0.480 0.000 2.344 293 G HA2 0.158 4.117 3.960 -0.002 0.000 0.204 293 G HA3 0.158 4.117 3.960 -0.002 0.000 0.204 293 G C 1.343 175.922 174.900 -0.534 0.000 0.347 293 G CA 0.855 45.640 45.100 -0.525 0.000 1.000 293 G HN 2.005 nan 8.290 nan 0.000 0.408 294 A N 2.511 124.978 122.820 -0.589 0.000 1.892 294 A HA 0.074 4.393 4.320 -0.002 0.000 0.218 294 A C 2.814 180.118 177.584 -0.467 0.000 1.188 294 A CA 2.463 53.971 52.037 -0.881 0.000 0.631 294 A CB -0.772 17.953 19.000 -0.458 0.000 0.822 294 A HN 1.882 nan 8.150 nan 0.000 0.447 295 G N -1.560 107.083 108.800 -0.261 0.000 2.402 295 G HA2 -0.094 3.865 3.960 -0.002 0.000 0.216 295 G HA3 -0.094 3.865 3.960 -0.002 0.000 0.216 295 G C 1.577 176.399 174.900 -0.129 0.000 1.162 295 G CA 1.595 46.609 45.100 -0.143 0.000 0.777 295 G HN 0.439 nan 8.290 nan 0.000 0.539 296 T N 1.107 115.564 114.554 -0.162 0.000 2.777 296 T HA -0.105 4.244 4.350 -0.002 0.000 0.266 296 T C 2.668 177.116 174.700 -0.420 0.000 1.040 296 T CA 1.780 63.755 62.100 -0.207 0.000 1.141 296 T CB -0.540 68.217 68.868 -0.184 0.000 0.868 296 T HN 0.287 nan 8.240 nan 0.000 0.444 297 T N 1.942 116.245 114.554 -0.418 0.000 2.720 297 T HA -0.128 4.221 4.350 -0.002 0.000 0.268 297 T C 2.275 176.856 174.700 -0.199 0.000 1.037 297 T CA 1.685 63.608 62.100 -0.296 0.000 1.144 297 T CB -0.765 68.010 68.868 -0.155 0.000 0.864 297 T HN 0.401 nan 8.240 nan 0.000 0.444 298 T N 2.022 116.475 114.554 -0.169 0.000 2.708 298 T HA -0.050 4.299 4.350 -0.002 0.000 0.266 298 T C 2.427 177.092 174.700 -0.058 0.000 1.037 298 T CA 1.234 63.286 62.100 -0.080 0.000 1.146 298 T CB -0.600 68.231 68.868 -0.063 0.000 0.865 298 T HN 0.453 nan 8.240 nan 0.000 0.435 299 A N 0.968 123.760 122.820 -0.047 0.000 1.902 299 A HA -0.054 4.265 4.320 -0.002 0.000 0.217 299 A C 2.603 180.217 177.584 0.050 0.000 1.181 299 A CA 1.454 53.518 52.037 0.046 0.000 0.623 299 A CB -1.031 18.053 19.000 0.141 0.000 0.818 299 A HN 0.356 nan 8.150 nan 0.000 0.443 300 V N -0.177 119.636 119.914 -0.169 0.000 2.295 300 V HA -0.231 3.888 4.120 -0.002 0.000 0.246 300 V C 2.745 178.730 176.094 -0.180 0.000 1.049 300 V CA 2.487 64.556 62.300 -0.385 0.000 1.024 300 V CB -1.372 30.039 31.823 -0.688 0.000 0.648 300 V HN 0.614 nan 8.190 nan 0.000 0.447 301 T N -0.059 114.420 114.554 -0.124 0.000 2.746 301 T HA -0.231 4.118 4.350 -0.002 0.000 0.267 301 T C 2.089 176.768 174.700 -0.035 0.000 1.039 301 T CA 1.806 63.867 62.100 -0.064 0.000 1.142 301 T CB -0.293 68.553 68.868 -0.036 0.000 0.866 301 T HN 0.301 nan 8.240 nan 0.000 0.444 302 R N 1.897 122.385 120.500 -0.019 0.000 2.120 302 R HA 0.141 4.480 4.340 -0.002 0.000 0.234 302 R C 2.207 178.512 176.300 0.009 0.000 1.123 302 R CA 1.519 57.619 56.100 0.000 0.000 0.975 302 R CB -0.865 29.441 30.300 0.010 0.000 0.866 302 R HN 0.346 nan 8.270 nan 0.000 0.446 303 A N -0.838 121.995 122.820 0.022 0.000 2.119 303 A HA 0.226 4.545 4.320 -0.002 0.000 0.217 303 A C 1.568 179.159 177.584 0.012 0.000 1.153 303 A CA 0.919 52.981 52.037 0.041 0.000 0.692 303 A CB -0.612 18.462 19.000 0.122 0.000 0.799 303 A HN 0.601 nan 8.150 nan 0.000 0.458 304 G N -2.038 106.752 108.800 -0.017 0.000 2.147 304 G HA2 0.106 4.065 3.960 -0.002 0.000 0.244 304 G HA3 0.106 4.065 3.960 -0.002 0.000 0.244 304 G C 0.277 175.156 174.900 -0.035 0.000 1.005 304 G CA 0.377 45.463 45.100 -0.023 0.000 0.713 304 G HN 1.573 nan 8.290 nan 0.000 0.515 305 A N 0.393 123.173 122.820 -0.068 0.000 2.328 305 A HA 0.783 5.102 4.320 -0.002 0.000 0.284 305 A C -1.510 176.017 177.584 -0.095 0.000 1.160 305 A CA -1.290 50.695 52.037 -0.087 0.000 0.818 305 A CB 0.760 19.669 19.000 -0.151 0.000 1.087 305 A HN 0.156 nan 8.150 nan 0.000 0.504 306 P HA 0.168 nan 4.420 nan 0.000 0.268 306 P C -0.681 176.582 177.300 -0.062 0.000 1.208 306 P CA 0.221 63.291 63.100 -0.050 0.000 0.777 306 P CB 0.426 32.108 31.700 -0.030 0.000 0.875 307 Q N 0.040 119.813 119.800 -0.046 0.000 2.413 307 Q HA 0.656 4.995 4.340 -0.002 0.000 0.276 307 Q C -1.342 174.629 176.000 -0.048 0.000 1.099 307 Q CA -1.153 54.627 55.803 -0.039 0.000 0.814 307 Q CB 2.216 30.957 28.738 0.005 0.000 1.379 307 Q HN 0.082 nan 8.270 nan 0.000 0.436 308 V N 1.778 121.647 119.914 -0.076 0.000 2.443 308 V HA 0.306 4.425 4.120 -0.002 0.000 0.293 308 V C -0.507 175.455 176.094 -0.221 0.000 1.021 308 V CA -0.755 61.492 62.300 -0.087 0.000 0.848 308 V CB 1.734 33.536 31.823 -0.035 0.000 0.998 308 V HN 0.545 nan 8.190 nan 0.000 0.424 309 V N 5.652 125.433 119.914 -0.222 0.000 2.407 309 V HA 0.409 4.528 4.120 -0.002 0.000 0.278 309 V C 0.024 176.050 176.094 -0.113 0.000 1.037 309 V CA -0.482 61.610 62.300 -0.346 0.000 0.900 309 V CB 1.751 33.407 31.823 -0.278 0.000 0.983 309 V HN 0.604 nan 8.190 nan 0.000 0.459 310 V N 7.445 127.301 119.914 -0.097 0.000 2.266 310 V HA 0.289 4.408 4.120 -0.002 0.000 0.266 310 V C -2.230 173.956 176.094 0.154 0.000 1.036 310 V CA -1.552 60.787 62.300 0.065 0.000 0.828 310 V CB 1.166 33.039 31.823 0.084 0.000 1.081 310 V HN 0.736 nan 8.190 nan 0.000 0.449 311 P HA 0.236 nan 4.420 nan 0.000 0.276 311 P C -0.147 177.256 177.300 0.173 0.000 1.230 311 P CA -0.027 63.161 63.100 0.148 0.000 0.776 311 P CB 1.766 33.535 31.700 0.116 0.000 0.888 312 Q N 2.130 122.049 119.800 0.198 0.000 2.387 312 Q HA 0.091 4.430 4.340 -0.002 0.000 0.212 312 Q C 0.774 176.853 176.000 0.132 0.000 0.925 312 Q CA 1.326 57.226 55.803 0.161 0.000 0.901 312 Q CB 0.285 29.130 28.738 0.179 0.000 1.020 312 Q HN 0.660 nan 8.270 nan 0.000 0.545 313 K N -2.432 118.057 120.400 0.149 0.000 2.580 313 K HA 0.688 5.007 4.320 -0.002 0.000 0.288 313 K C -0.614 176.077 176.600 0.152 0.000 1.041 313 K CA -0.401 55.965 56.287 0.132 0.000 0.855 313 K CB 0.963 33.535 32.500 0.120 0.000 1.543 313 K HN -0.002 nan 8.250 nan 0.000 0.388 314 A N 0.213 123.121 122.820 0.146 0.000 6.076 314 A HA -0.197 4.122 4.320 -0.002 0.000 0.244 314 A C 0.614 178.298 177.584 0.168 0.000 2.254 314 A CA 1.866 54.010 52.037 0.177 0.000 0.704 314 A CB -2.288 16.838 19.000 0.209 0.000 0.977 314 A HN 1.333 nan 8.150 nan 0.000 0.353 315 D N -3.847 116.655 120.400 0.170 0.000 3.821 315 D HA -0.262 4.377 4.640 -0.002 0.000 0.204 315 D C 1.280 177.768 176.300 0.314 0.000 1.303 315 D CA 2.880 57.002 54.000 0.203 0.000 2.340 315 D CB -1.463 39.486 40.800 0.249 0.000 1.233 315 D HN 0.807 nan 8.370 nan 0.000 0.420 316 Q N -0.077 119.879 119.800 0.260 0.000 2.084 316 Q HA -0.007 4.332 4.340 -0.002 0.000 0.202 316 Q C -1.069 175.055 176.000 0.206 0.000 0.978 316 Q CA 2.256 58.208 55.803 0.248 0.000 0.844 316 Q CB -0.385 28.459 28.738 0.177 0.000 0.898 316 Q HN 0.437 nan 8.270 nan 0.000 0.426 317 P HA -0.211 nan 4.420 nan 0.000 0.218 317 P C 0.711 178.057 177.300 0.077 0.000 1.148 317 P CA 1.032 64.195 63.100 0.104 0.000 0.822 317 P CB -0.120 31.635 31.700 0.093 0.000 0.784 318 Y N -0.756 119.525 120.300 -0.032 0.000 2.128 318 Y HA -0.298 4.252 4.550 -0.001 0.000 0.284 318 Y C 2.060 177.816 175.900 -0.239 0.000 1.154 318 Y CA 1.731 59.729 58.100 -0.170 0.000 1.149 318 Y CB -1.097 37.194 38.460 -0.281 0.000 0.976 318 Y HN -0.083 nan 8.280 nan 0.000 0.505 319 Y N -0.219 120.079 120.300 -0.004 0.000 2.242 319 Y HA -0.123 4.426 4.550 -0.002 0.000 0.291 319 Y C 2.672 178.494 175.900 -0.131 0.000 1.137 319 Y CA 1.175 59.215 58.100 -0.099 0.000 1.181 319 Y CB -1.036 37.441 38.460 0.028 0.000 0.989 319 Y HN 0.264 nan 8.280 nan 0.000 0.527 320 A N 0.196 123.037 122.820 0.034 0.000 1.883 320 A HA -0.173 4.146 4.320 -0.002 0.000 0.217 320 A C 2.594 180.131 177.584 -0.079 0.000 1.186 320 A CA 1.966 53.987 52.037 -0.025 0.000 0.624 320 A CB -1.518 17.480 19.000 -0.004 0.000 0.822 320 A HN 0.472 nan 8.150 nan 0.000 0.444 321 G N -0.888 107.834 108.800 -0.131 0.000 2.418 321 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.217 321 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.217 321 G C 1.689 176.460 174.900 -0.214 0.000 1.158 321 G CA 0.761 45.763 45.100 -0.164 0.000 0.771 321 G HN 0.392 nan 8.290 nan 0.000 0.545 322 R N 0.198 120.497 120.500 -0.335 0.000 2.081 322 R HA -0.005 4.334 4.340 -0.002 0.000 0.235 322 R C 2.715 178.928 176.300 -0.145 0.000 1.131 322 R CA 0.847 56.763 56.100 -0.307 0.000 0.960 322 R CB -1.271 28.760 30.300 -0.449 0.000 0.856 322 R HN 0.345 nan 8.270 nan 0.000 0.436 323 V N 1.400 121.259 119.914 -0.092 0.000 2.295 323 V HA -0.243 3.876 4.120 -0.002 0.000 0.246 323 V C 2.553 178.614 176.094 -0.055 0.000 1.049 323 V CA 1.941 64.213 62.300 -0.047 0.000 1.024 323 V CB -0.868 30.944 31.823 -0.018 0.000 0.648 323 V HN 0.337 nan 8.190 nan 0.000 0.447 324 A N -0.004 122.777 122.820 -0.065 0.000 1.902 324 A HA -0.301 4.018 4.320 -0.002 0.000 0.217 324 A C 2.051 179.600 177.584 -0.058 0.000 1.181 324 A CA 2.198 54.201 52.037 -0.056 0.000 0.623 324 A CB -0.741 18.225 19.000 -0.057 0.000 0.818 324 A HN 0.610 nan 8.150 nan 0.000 0.443 325 D N -0.289 120.065 120.400 -0.076 0.000 2.144 325 D HA -0.109 4.530 4.640 -0.002 0.000 0.199 325 D C 1.697 177.963 176.300 -0.056 0.000 0.984 325 D CA 1.112 55.070 54.000 -0.070 0.000 0.834 325 D CB -0.204 40.540 40.800 -0.092 0.000 0.955 325 D HN 0.410 nan 8.370 nan 0.000 0.465 326 L N -0.852 120.337 121.223 -0.057 0.000 2.376 326 L HA 0.139 4.478 4.340 -0.002 0.000 0.219 326 L C 1.720 178.570 176.870 -0.034 0.000 1.133 326 L CA 0.680 55.494 54.840 -0.042 0.000 0.816 326 L CB -0.253 41.782 42.059 -0.039 0.000 0.933 326 L HN 0.356 nan 8.230 nan 0.000 0.449 327 G N -0.078 108.701 108.800 -0.035 0.000 2.147 327 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.244 327 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.244 327 G C 0.677 175.562 174.900 -0.026 0.000 1.005 327 G CA 0.405 45.488 45.100 -0.029 0.000 0.713 327 G HN 0.346 nan 8.290 nan 0.000 0.515 328 V N -2.927 116.970 119.914 -0.028 0.000 3.578 328 V HA 0.740 4.860 4.120 -0.002 0.000 0.290 328 V C 1.030 177.107 176.094 -0.029 0.000 1.376 328 V CA 0.954 63.237 62.300 -0.027 0.000 1.083 328 V CB 0.292 32.099 31.823 -0.028 0.000 0.911 328 V HN 1.785 nan 8.190 nan 0.000 0.433 329 G N -0.726 108.057 108.800 -0.029 0.000 2.428 329 G HA2 0.522 4.481 3.960 -0.002 0.000 0.304 329 G HA3 0.522 4.481 3.960 -0.002 0.000 0.304 329 G C -1.800 173.082 174.900 -0.029 0.000 1.303 329 G CA -0.127 44.956 45.100 -0.029 0.000 0.825 329 G HN 0.249 nan 8.290 nan 0.000 0.484 330 V N 0.609 120.507 119.914 -0.027 0.000 2.459 330 V HA 0.677 4.796 4.120 -0.002 0.000 0.295 330 V C 0.609 176.692 176.094 -0.019 0.000 1.029 330 V CA -0.296 61.993 62.300 -0.018 0.000 0.874 330 V CB 1.403 33.226 31.823 0.000 0.000 0.985 330 V HN 1.383 nan 8.190 nan 0.000 0.438 331 A N 3.942 126.749 122.820 -0.021 0.000 2.415 331 A HA 0.300 4.619 4.320 -0.002 0.000 0.309 331 A C 0.270 177.862 177.584 0.013 0.000 1.356 331 A CA -0.217 51.814 52.037 -0.011 0.000 0.998 331 A CB -0.457 18.526 19.000 -0.029 0.000 1.145 331 A HN 0.948 nan 8.150 nan 0.000 0.545 332 H N 2.345 121.397 119.070 -0.031 0.000 3.001 332 H HA -0.028 4.527 4.556 -0.002 0.000 0.334 332 H C -0.636 174.693 175.328 0.002 0.000 1.034 332 H CA 0.678 56.721 56.048 -0.009 0.000 1.420 332 H CB 0.666 30.431 29.762 0.004 0.000 1.405 332 H HN 0.659 nan 8.280 nan 0.000 0.593 333 D N 3.441 123.502 120.400 -0.566 0.000 2.455 333 D HA 0.286 4.925 4.640 -0.002 0.000 0.234 333 D C 0.265 176.463 176.300 -0.170 0.000 1.224 333 D CA 1.185 55.008 54.000 -0.296 0.000 0.999 333 D CB -0.789 39.857 40.800 -0.256 0.000 1.072 333 D HN 0.921 nan 8.370 nan 0.000 0.514 334 G N 3.862 112.700 108.800 0.064 0.000 2.555 334 G HA2 -0.146 3.813 3.960 -0.002 0.000 0.686 334 G HA3 -0.146 3.813 3.960 -0.002 0.000 0.686 334 G C -2.192 172.873 174.900 0.274 0.000 1.275 334 G CA -0.382 44.809 45.100 0.150 0.000 0.871 334 G HN 0.222 nan 8.290 nan 0.000 0.603 335 P HA 0.154 nan 4.420 nan 0.000 0.240 335 P C 0.515 177.859 177.300 0.073 0.000 1.190 335 P CA 0.993 64.169 63.100 0.126 0.000 0.781 335 P CB 0.409 32.161 31.700 0.086 0.000 0.931 336 T N 2.193 116.803 114.554 0.093 0.000 3.064 336 T HA 0.392 4.741 4.350 -0.002 0.000 0.367 336 T C -2.687 172.054 174.700 0.067 0.000 1.202 336 T CA -1.410 60.710 62.100 0.032 0.000 1.133 336 T CB 1.133 70.016 68.868 0.025 0.000 1.074 336 T HN -0.039 nan 8.240 nan 0.000 0.519 337 P HA 0.299 nan 4.420 nan 0.000 0.272 337 P C 0.305 177.630 177.300 0.043 0.000 1.223 337 P CA -0.371 62.694 63.100 -0.059 0.000 0.784 337 P CB 0.480 31.998 31.700 -0.304 0.000 0.923 338 T N -2.546 112.069 114.554 0.102 0.000 2.936 338 T HA 0.255 4.604 4.350 -0.002 0.000 0.282 338 T C 1.211 175.946 174.700 0.059 0.000 1.003 338 T CA -0.721 61.418 62.100 0.065 0.000 1.005 338 T CB 0.330 69.237 68.868 0.066 0.000 1.097 338 T HN -0.010 nan 8.240 nan 0.000 0.532 339 V N 1.275 121.214 119.914 0.042 0.000 2.332 339 V HA -0.146 3.973 4.120 -0.002 0.000 0.248 339 V C 2.718 178.840 176.094 0.047 0.000 1.055 339 V CA 2.150 64.474 62.300 0.039 0.000 1.038 339 V CB -1.107 30.734 31.823 0.030 0.000 0.651 339 V HN 0.869 nan 8.190 nan 0.000 0.450 340 E N 0.869 121.098 120.200 0.048 0.000 2.051 340 E HA -0.172 4.177 4.350 -0.002 0.000 0.192 340 E C 2.460 179.098 176.600 0.063 0.000 0.991 340 E CA 1.733 58.161 56.400 0.046 0.000 0.799 340 E CB -0.603 29.119 29.700 0.036 0.000 0.748 340 E HN 0.755 nan 8.360 nan 0.000 0.449 341 S N 0.241 115.999 115.700 0.096 0.000 2.368 341 S HA -0.091 4.378 4.470 -0.002 0.000 0.224 341 S C 1.953 176.668 174.600 0.192 0.000 1.029 341 S CA 0.788 59.073 58.200 0.143 0.000 0.988 341 S CB -0.377 62.959 63.200 0.226 0.000 0.838 341 S HN 0.187 nan 8.310 nan 0.000 0.462 342 L N 1.919 123.237 121.223 0.158 0.000 2.109 342 L HA 0.136 4.475 4.340 -0.002 0.000 0.207 342 L C 2.690 179.605 176.870 0.075 0.000 1.086 342 L CA 1.830 56.734 54.840 0.106 0.000 0.760 342 L CB -1.238 40.840 42.059 0.031 0.000 0.910 342 L HN 0.456 nan 8.230 nan 0.000 0.437 343 S N -0.782 114.954 115.700 0.061 0.000 2.370 343 S HA -0.198 4.271 4.470 -0.002 0.000 0.226 343 S C 2.160 176.785 174.600 0.042 0.000 1.033 343 S CA 1.327 59.554 58.200 0.045 0.000 1.011 343 S CB -0.399 62.823 63.200 0.037 0.000 0.852 343 S HN 0.630 nan 8.310 nan 0.000 0.457 344 A N 1.213 124.061 122.820 0.046 0.000 1.902 344 A HA 0.200 4.519 4.320 -0.002 0.000 0.217 344 A C 2.453 180.058 177.584 0.036 0.000 1.181 344 A CA 1.864 53.922 52.037 0.034 0.000 0.623 344 A CB -1.343 17.674 19.000 0.028 0.000 0.818 344 A HN 0.741 nan 8.150 nan 0.000 0.443 345 A N -0.333 122.522 122.820 0.059 0.000 1.902 345 A HA -0.022 4.297 4.320 -0.002 0.000 0.217 345 A C 2.177 179.782 177.584 0.036 0.000 1.181 345 A CA 1.463 53.534 52.037 0.057 0.000 0.623 345 A CB -0.596 18.474 19.000 0.116 0.000 0.818 345 A HN 0.462 nan 8.150 nan 0.000 0.443 346 L N -0.754 120.492 121.223 0.038 0.000 2.046 346 L HA -0.203 4.136 4.340 -0.002 0.000 0.208 346 L C 3.116 179.997 176.870 0.019 0.000 1.077 346 L CA 1.032 55.887 54.840 0.026 0.000 0.747 346 L CB -0.521 41.555 42.059 0.029 0.000 0.896 346 L HN 0.445 nan 8.230 nan 0.000 0.432 347 A N -0.444 122.388 122.820 0.020 0.000 1.908 347 A HA -0.233 4.086 4.320 -0.002 0.000 0.218 347 A C 2.354 179.943 177.584 0.009 0.000 1.181 347 A CA 2.485 54.531 52.037 0.014 0.000 0.627 347 A CB -0.974 18.034 19.000 0.014 0.000 0.818 347 A HN 0.407 nan 8.150 nan 0.000 0.445 348 T N 0.206 114.765 114.554 0.008 0.000 2.746 348 T HA 0.012 4.361 4.350 -0.002 0.000 0.267 348 T C 2.060 176.759 174.700 -0.001 0.000 1.039 348 T CA 1.474 63.575 62.100 0.002 0.000 1.142 348 T CB -0.370 68.499 68.868 0.000 0.000 0.866 348 T HN 0.592 nan 8.240 nan 0.000 0.444 349 A N 0.490 123.311 122.820 0.001 0.000 2.209 349 A HA 0.253 4.572 4.320 -0.002 0.000 0.212 349 A C 1.820 179.403 177.584 -0.003 0.000 1.158 349 A CA 0.649 52.684 52.037 -0.004 0.000 0.742 349 A CB -0.483 18.514 19.000 -0.006 0.000 0.790 349 A HN 0.498 nan 8.150 nan 0.000 0.472 350 L N 0.588 121.812 121.223 0.002 0.000 2.769 350 L HA 0.100 4.439 4.340 -0.002 0.000 0.240 350 L C 0.962 177.833 176.870 0.002 0.000 1.163 350 L CA 0.091 54.934 54.840 0.004 0.000 0.962 350 L CB 0.066 42.131 42.059 0.009 0.000 1.258 350 L HN 0.413 nan 8.230 nan 0.000 0.513 351 T N -4.017 110.536 114.554 -0.001 0.000 2.899 351 T HA 0.195 4.544 4.350 -0.002 0.000 0.295 351 T C -1.643 173.055 174.700 -0.003 0.000 1.033 351 T CA -1.486 60.613 62.100 -0.002 0.000 1.084 351 T CB 1.209 70.075 68.868 -0.003 0.000 0.979 351 T HN -0.160 nan 8.240 nan 0.000 0.532 352 P HA 0.013 nan 4.420 nan 0.000 0.218 352 P C 1.811 179.108 177.300 -0.005 0.000 1.148 352 P CA 1.193 64.291 63.100 -0.003 0.000 0.822 352 P CB -0.381 31.318 31.700 -0.003 0.000 0.784 353 G N -0.060 108.737 108.800 -0.006 0.000 2.433 353 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.216 353 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.216 353 G C 1.567 176.461 174.900 -0.009 0.000 1.186 353 G CA 0.512 45.607 45.100 -0.007 0.000 0.779 353 G HN 0.283 nan 8.290 nan 0.000 0.543 354 I N 0.144 120.709 120.570 -0.010 0.000 2.394 354 I HA -0.055 4.114 4.170 -0.002 0.000 0.251 354 I C 2.800 178.909 176.117 -0.014 0.000 1.136 354 I CA 1.083 62.376 61.300 -0.013 0.000 1.425 354 I CB -0.078 37.914 38.000 -0.013 0.000 1.079 354 I HN 0.169 nan 8.210 nan 0.000 0.425 355 R N 0.862 121.355 120.500 -0.011 0.000 2.083 355 R HA -0.211 4.128 4.340 -0.002 0.000 0.237 355 R C 2.249 178.543 176.300 -0.010 0.000 1.137 355 R CA 1.753 57.847 56.100 -0.010 0.000 0.951 355 R CB -0.379 29.918 30.300 -0.006 0.000 0.851 355 R HN 0.443 nan 8.270 nan 0.000 0.434 356 A N 1.050 123.865 122.820 -0.009 0.000 1.898 356 A HA -0.126 4.193 4.320 -0.002 0.000 0.216 356 A C 2.187 179.765 177.584 -0.010 0.000 1.181 356 A CA 1.307 53.339 52.037 -0.008 0.000 0.620 356 A CB -0.425 18.571 19.000 -0.007 0.000 0.819 356 A HN 0.366 nan 8.150 nan 0.000 0.442 357 R N -0.508 119.985 120.500 -0.012 0.000 2.073 357 R HA -0.104 4.235 4.340 -0.002 0.000 0.234 357 R C 2.493 178.783 176.300 -0.016 0.000 1.134 357 R CA 1.275 57.367 56.100 -0.014 0.000 0.952 357 R CB -0.504 29.787 30.300 -0.016 0.000 0.850 357 R HN 0.511 nan 8.270 nan 0.000 0.433 358 A N 1.341 124.149 122.820 -0.018 0.000 1.902 358 A HA -0.099 4.220 4.320 -0.002 0.000 0.217 358 A C 2.397 179.970 177.584 -0.019 0.000 1.181 358 A CA 1.632 53.655 52.037 -0.023 0.000 0.623 358 A CB -0.599 18.384 19.000 -0.029 0.000 0.818 358 A HN 0.399 nan 8.150 nan 0.000 0.443 359 A N -0.125 122.687 122.820 -0.014 0.000 1.908 359 A HA 0.127 4.446 4.320 -0.002 0.000 0.218 359 A C 2.493 180.072 177.584 -0.009 0.000 1.181 359 A CA 2.194 54.225 52.037 -0.009 0.000 0.627 359 A CB -0.962 18.034 19.000 -0.007 0.000 0.818 359 A HN 1.033 nan 8.150 nan 0.000 0.445 360 A N -0.714 122.100 122.820 -0.009 0.000 1.898 360 A HA 0.043 4.362 4.320 -0.002 0.000 0.216 360 A C 2.184 179.762 177.584 -0.009 0.000 1.181 360 A CA 1.652 53.684 52.037 -0.009 0.000 0.620 360 A CB -0.877 18.118 19.000 -0.009 0.000 0.819 360 A HN 0.402 nan 8.150 nan 0.000 0.442 361 V N 0.068 119.975 119.914 -0.012 0.000 2.515 361 V HA -0.223 3.896 4.120 -0.002 0.000 0.250 361 V C 3.002 179.090 176.094 -0.009 0.000 1.058 361 V CA 1.598 63.892 62.300 -0.011 0.000 1.064 361 V CB -1.222 30.592 31.823 -0.015 0.000 0.675 361 V HN 0.609 nan 8.190 nan 0.000 0.461 362 A N 0.875 123.689 122.820 -0.010 0.000 1.917 362 A HA -0.184 4.136 4.320 -0.002 0.000 0.219 362 A C 2.370 179.952 177.584 -0.003 0.000 1.182 362 A CA 2.062 54.094 52.037 -0.008 0.000 0.633 362 A CB -1.165 17.831 19.000 -0.007 0.000 0.819 362 A HN 0.557 nan 8.150 nan 0.000 0.448 363 G N -1.180 107.618 108.800 -0.004 0.000 2.559 363 G HA2 -0.040 3.919 3.960 -0.002 0.000 0.216 363 G HA3 -0.040 3.919 3.960 -0.002 0.000 0.216 363 G C 1.446 176.345 174.900 -0.002 0.000 1.126 363 G CA 1.715 46.813 45.100 -0.003 0.000 0.778 363 G HN 0.755 nan 8.290 nan 0.000 0.543 364 T N -1.524 113.029 114.554 -0.002 0.000 3.081 364 T HA 0.296 4.646 4.350 -0.002 0.000 0.250 364 T C 0.810 175.511 174.700 0.002 0.000 1.100 364 T CA -0.303 61.796 62.100 -0.001 0.000 1.038 364 T CB 0.023 68.889 68.868 -0.003 0.000 0.962 364 T HN -0.056 nan 8.240 nan 0.000 0.516 365 I N 3.139 123.710 120.570 0.003 0.000 2.337 365 I HA 0.376 4.545 4.170 -0.002 0.000 0.291 365 I C 0.627 176.749 176.117 0.008 0.000 1.046 365 I CA -0.695 60.609 61.300 0.007 0.000 1.324 365 I CB 0.339 38.342 38.000 0.006 0.000 1.409 365 I HN 0.183 nan 8.210 nan 0.000 0.494 366 R N 3.691 124.198 120.500 0.011 0.000 2.582 366 R HA 0.281 4.620 4.340 -0.002 0.000 0.271 366 R C 0.946 177.257 176.300 0.018 0.000 1.078 366 R CA 0.015 56.122 56.100 0.011 0.000 1.127 366 R CB 0.752 31.058 30.300 0.010 0.000 1.038 366 R HN 0.717 nan 8.270 nan 0.000 0.500 367 T N -3.348 111.215 114.554 0.015 0.000 3.084 367 T HA 0.019 4.368 4.350 -0.002 0.000 0.270 367 T C 0.328 175.039 174.700 0.018 0.000 1.008 367 T CA -0.342 61.770 62.100 0.021 0.000 0.900 367 T CB 0.094 68.969 68.868 0.012 0.000 1.084 367 T HN 0.634 nan 8.240 nan 0.000 0.538 368 D N 0.764 121.170 120.400 0.011 0.000 2.388 368 D HA 0.240 4.879 4.640 -0.002 0.000 0.221 368 D C 1.786 178.082 176.300 -0.007 0.000 1.133 368 D CA -0.137 53.858 54.000 -0.009 0.000 0.831 368 D CB -0.506 40.281 40.800 -0.021 0.000 0.962 368 D HN 0.364 nan 8.370 nan 0.000 0.502 369 G N 1.264 110.097 108.800 0.054 0.000 2.469 369 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.220 369 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.220 369 G C 1.624 176.529 174.900 0.008 0.000 1.136 369 G CA 1.784 46.962 45.100 0.130 0.000 0.759 369 G HN 0.466 nan 8.290 nan 0.000 0.562 370 T N -1.897 112.574 114.554 -0.138 0.000 2.915 370 T HA -0.086 4.263 4.350 -0.002 0.000 0.269 370 T C 2.262 176.770 174.700 -0.321 0.000 1.071 370 T CA 1.959 63.791 62.100 -0.446 0.000 1.132 370 T CB -0.554 68.102 68.868 -0.355 0.000 0.878 370 T HN 0.168 nan 8.240 nan 0.000 0.479 371 T N 1.803 116.247 114.554 -0.184 0.000 2.857 371 T HA 0.008 4.357 4.350 -0.002 0.000 0.266 371 T C 2.149 176.754 174.700 -0.159 0.000 1.048 371 T CA 1.048 63.058 62.100 -0.150 0.000 1.139 371 T CB -0.492 68.318 68.868 -0.096 0.000 0.874 371 T HN 0.278 nan 8.240 nan 0.000 0.455 372 V N 2.002 121.826 119.914 -0.149 0.000 2.287 372 V HA -0.202 3.917 4.120 -0.002 0.000 0.248 372 V C 2.930 178.860 176.094 -0.273 0.000 1.053 372 V CA 1.820 64.020 62.300 -0.165 0.000 1.027 372 V CB -1.295 30.454 31.823 -0.123 0.000 0.646 372 V HN 0.523 nan 8.190 nan 0.000 0.447 373 A N 0.016 122.622 122.820 -0.356 0.000 1.902 373 A HA -0.123 4.196 4.320 -0.002 0.000 0.217 373 A C 2.436 179.795 177.584 -0.375 0.000 1.181 373 A CA 2.174 53.884 52.037 -0.546 0.000 0.623 373 A CB -0.825 17.738 19.000 -0.728 0.000 0.818 373 A HN 0.595 nan 8.150 nan 0.000 0.443 374 A N -0.197 122.447 122.820 -0.294 0.000 1.902 374 A HA -0.173 4.146 4.320 -0.002 0.000 0.217 374 A C 2.079 179.589 177.584 -0.123 0.000 1.181 374 A CA 2.397 54.324 52.037 -0.184 0.000 0.623 374 A CB -0.396 18.504 19.000 -0.166 0.000 0.818 374 A HN 0.450 nan 8.150 nan 0.000 0.443 375 K N 0.073 120.394 120.400 -0.132 0.000 2.057 375 K HA 0.029 4.348 4.320 -0.002 0.000 0.206 375 K C 1.713 178.271 176.600 -0.070 0.000 1.050 375 K CA 1.304 57.537 56.287 -0.089 0.000 0.935 375 K CB -0.622 31.825 32.500 -0.088 0.000 0.715 375 K HN 0.452 nan 8.250 nan 0.000 0.439 376 L N 0.214 121.364 121.223 -0.122 0.000 2.042 376 L HA -0.184 4.155 4.340 -0.002 0.000 0.210 376 L C 2.319 179.245 176.870 0.094 0.000 1.076 376 L CA 1.187 55.997 54.840 -0.051 0.000 0.749 376 L CB -0.415 41.487 42.059 -0.261 0.000 0.893 376 L HN 0.166 nan 8.230 nan 0.000 0.432 377 L N -0.988 120.282 121.223 0.078 0.000 2.056 377 L HA -0.233 4.106 4.340 -0.002 0.000 0.207 377 L C 2.545 179.449 176.870 0.058 0.000 1.078 377 L CA 0.730 55.641 54.840 0.118 0.000 0.749 377 L CB -0.471 41.635 42.059 0.079 0.000 0.901 377 L HN 0.240 nan 8.230 nan 0.000 0.433 378 L N -0.123 121.110 121.223 0.017 0.000 2.013 378 L HA -0.242 4.097 4.340 -0.002 0.000 0.212 378 L C 2.566 179.450 176.870 0.023 0.000 1.073 378 L CA 1.900 56.746 54.840 0.009 0.000 0.753 378 L CB -0.577 41.476 42.059 -0.010 0.000 0.890 378 L HN 0.201 nan 8.230 nan 0.000 0.432 379 E N -0.081 120.137 120.200 0.030 0.000 2.106 379 E HA -0.116 4.233 4.350 -0.002 0.000 0.192 379 E C 2.234 178.867 176.600 0.054 0.000 0.984 379 E CA 1.240 57.663 56.400 0.037 0.000 0.806 379 E CB -0.555 29.166 29.700 0.036 0.000 0.750 379 E HN 0.650 nan 8.360 nan 0.000 0.458 380 A N 1.034 123.902 122.820 0.079 0.000 1.930 380 A HA -0.114 4.205 4.320 -0.002 0.000 0.217 380 A C 2.318 179.937 177.584 0.057 0.000 1.175 380 A CA 1.005 53.092 52.037 0.082 0.000 0.627 380 A CB -0.549 18.521 19.000 0.115 0.000 0.815 380 A HN 0.165 nan 8.150 nan 0.000 0.443 381 I N -0.465 120.135 120.570 0.049 0.000 2.286 381 I HA -0.176 3.993 4.170 -0.002 0.000 0.245 381 I C 2.608 178.743 176.117 0.030 0.000 1.104 381 I CA 1.282 62.604 61.300 0.036 0.000 1.397 381 I CB -0.251 37.766 38.000 0.029 0.000 1.072 381 I HN 0.193 nan 8.210 nan 0.000 0.417 382 S N 0.327 116.044 115.700 0.027 0.000 2.382 382 S HA -0.067 4.402 4.470 -0.002 0.000 0.228 382 S C 1.226 175.840 174.600 0.024 0.000 1.027 382 S CA 0.981 59.194 58.200 0.022 0.000 0.991 382 S CB -0.232 62.979 63.200 0.018 0.000 0.823 382 S HN 0.299 nan 8.310 nan 0.000 0.469 534 K N -0.931 119.463 120.400 -0.009 0.000 2.147 534 K HA 0.071 4.390 4.320 -0.002 0.000 0.205 534 K C 1.805 178.395 176.600 -0.017 0.000 1.049 534 K CA 2.289 58.568 56.287 -0.013 0.000 0.936 534 K CB -0.896 31.596 32.500 -0.013 0.000 0.722 534 K HN 1.216 nan 8.250 nan 0.000 0.446 535 L N 0.220 121.432 121.223 -0.018 0.000 2.044 535 L HA 0.165 4.504 4.340 -0.002 0.000 0.205 535 L C 2.804 179.660 176.870 -0.023 0.000 1.075 535 L CA 2.098 56.924 54.840 -0.023 0.000 0.747 535 L CB -0.741 41.304 42.059 -0.023 0.000 0.903 535 L HN 0.379 nan 8.230 nan 0.000 0.435 536 A N -0.529 122.281 122.820 -0.017 0.000 1.902 536 A HA -0.125 4.194 4.320 -0.002 0.000 0.217 536 A C 2.430 180.004 177.584 -0.016 0.000 1.181 536 A CA 1.865 53.892 52.037 -0.015 0.000 0.623 536 A CB -1.150 17.844 19.000 -0.010 0.000 0.818 536 A HN 0.557 nan 8.150 nan 0.000 0.443 537 A N -0.241 122.570 122.820 -0.015 0.000 1.902 537 A HA 0.184 4.503 4.320 -0.002 0.000 0.217 537 A C 2.485 180.058 177.584 -0.018 0.000 1.181 537 A CA 2.027 54.056 52.037 -0.015 0.000 0.623 537 A CB -0.940 18.052 19.000 -0.013 0.000 0.818 537 A HN 1.044 nan 8.150 nan 0.000 0.443 538 A N -0.542 122.265 122.820 -0.022 0.000 1.930 538 A HA 0.071 4.390 4.320 -0.002 0.000 0.217 538 A C 2.106 179.671 177.584 -0.030 0.000 1.175 538 A CA 1.336 53.357 52.037 -0.026 0.000 0.627 538 A CB -0.474 18.507 19.000 -0.030 0.000 0.815 538 A HN 0.454 nan 8.150 nan 0.000 0.443 539 L N -0.552 120.652 121.223 -0.032 0.000 2.240 539 L HA 0.068 4.407 4.340 -0.002 0.000 0.211 539 L C 1.988 178.841 176.870 -0.029 0.000 1.106 539 L CA 0.501 55.319 54.840 -0.036 0.000 0.793 539 L CB -0.737 41.298 42.059 -0.040 0.000 0.927 539 L HN 0.594 nan 8.230 nan 0.000 0.446 540 E N 0.000 120.186 120.200 -0.023 0.000 2.725 540 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 540 E CA 0.000 56.389 56.400 -0.019 0.000 0.976 540 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 540 E HN 0.000 nan 8.360 nan 0.000 0.440