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 2axq_1_A DATA FIRST_RESID 2 DATA SEQUENCE GKNVLLLGSG FVAQPVIDTL AANDDINVTV ACRTLANAQA LAKPSGSKAI DATA SEQUENCE SLDVTDDSAL DKVLADNDVV ISLIPYTFHP NVVKSAIRTK TDVVTSSYIS DATA SEQUENCE PALRELEPEI VKAGITVMNE IGLDPGIDHL YAVKTIDEVH RAGGKLKSFL DATA SEQUENCE SYCGGLPAPE DSDNPLGYKF SWSSRGVLLA LRNSAKYWKD GKIETVSSED DATA SEQUENCE LMATAKPYFI YPGYAFVCYP NRDSTLFKDL YHIPEAETVI RGTLRYQGFP DATA SEQUENCE EFVKALVDMG MLKDDANEIF SKPIAWNEAL KQYLGAKSTS KEDLIASIDS DATA SEQUENCE KATWKDDEDR ERILSGFAWL GLFSDAKITP RGNALDTLCA RLEELMQYED DATA SEQUENCE NERDMVVLQH KFGIEWADGT TETRTSTLVD YGKVGGYSSM AATVGYPVAI DATA SEQUENCE ATKFVLDGTI KGPGLLAPYS PEINDPIMKE LKDKYGIYLK EKTVA 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 3.961 3.960 0.001 0.000 0.244 2 G C 0.000 174.908 174.900 0.013 0.000 0.946 2 G CA 0.000 45.108 45.100 0.013 0.000 0.502 3 K N 0.852 121.261 120.400 0.015 0.000 2.110 3 K HA 0.420 4.741 4.320 0.001 0.000 0.263 3 K C -0.723 175.885 176.600 0.015 0.000 0.975 3 K CA -0.484 55.812 56.287 0.016 0.000 0.895 3 K CB 1.406 33.917 32.500 0.019 0.000 1.060 3 K HN 0.505 nan 8.250 nan 0.000 0.448 4 N N 0.557 119.266 118.700 0.014 0.000 2.444 4 N HA 0.251 4.992 4.740 0.001 0.000 0.262 4 N C -1.127 174.391 175.510 0.013 0.000 0.974 4 N CA -0.497 52.561 53.050 0.013 0.000 0.933 4 N CB 1.591 40.085 38.487 0.011 0.000 1.137 4 N HN 0.061 nan 8.380 nan 0.000 0.498 5 V N 3.149 123.070 119.914 0.013 0.000 2.417 5 V HA 0.334 4.455 4.120 0.001 0.000 0.291 5 V C -0.448 175.653 176.094 0.011 0.000 1.024 5 V CA -0.761 61.546 62.300 0.012 0.000 0.861 5 V CB 1.425 33.255 31.823 0.012 0.000 0.985 5 V HN 0.467 nan 8.190 nan 0.000 0.436 6 L N 6.347 127.576 121.223 0.010 0.000 2.275 6 L HA 0.639 4.979 4.340 0.001 0.000 0.288 6 L C -0.714 176.162 176.870 0.009 0.000 1.046 6 L CA 0.036 54.882 54.840 0.009 0.000 0.805 6 L CB 1.286 43.350 42.059 0.009 0.000 1.193 6 L HN 0.663 nan 8.230 nan 0.000 0.426 7 L N 6.015 127.243 121.223 0.008 0.000 2.325 7 L HA 0.542 4.883 4.340 0.001 0.000 0.281 7 L C -1.321 175.555 176.870 0.009 0.000 1.004 7 L CA -0.418 54.428 54.840 0.009 0.000 0.823 7 L CB 1.095 43.158 42.059 0.007 0.000 1.236 7 L HN 0.589 nan 8.230 nan 0.000 0.415 8 L N 5.926 127.160 121.223 0.017 0.000 2.264 8 L HA 0.870 5.211 4.340 0.001 0.000 0.289 8 L C 0.322 177.206 176.870 0.023 0.000 1.044 8 L CA -0.508 54.340 54.840 0.014 0.000 0.807 8 L CB 1.021 43.095 42.059 0.025 0.000 1.192 8 L HN 0.835 nan 8.230 nan 0.000 0.425 9 G N 1.420 110.224 108.800 0.007 0.000 2.318 9 G HA2 0.235 4.196 3.960 0.001 0.000 0.302 9 G HA3 0.235 4.196 3.960 0.001 0.000 0.302 9 G C -0.739 174.162 174.900 0.002 0.000 1.633 9 G CA -0.299 44.810 45.100 0.016 0.000 0.965 9 G HN 0.563 nan 8.290 nan 0.000 0.698 10 S N 0.138 115.841 115.700 0.004 0.000 2.407 10 S HA 0.701 5.172 4.470 0.001 0.000 0.166 10 S C 0.515 175.114 174.600 -0.003 0.000 1.445 10 S CA 0.384 58.576 58.200 -0.014 0.000 1.260 10 S CB 0.655 63.839 63.200 -0.027 0.000 1.401 10 S HN 1.903 nan 8.310 nan 0.000 0.379 11 G N -0.035 108.777 108.800 0.020 0.000 2.597 11 G HA2 0.619 4.580 3.960 0.001 0.000 0.317 11 G HA3 0.619 4.580 3.960 0.001 0.000 0.317 11 G C -0.083 174.845 174.900 0.047 0.000 1.230 11 G CA -1.152 43.984 45.100 0.059 0.000 0.996 11 G HN 0.334 nan 8.290 nan 0.000 0.490 12 F N -0.429 119.563 119.950 0.071 0.000 2.365 12 F HA -0.091 4.436 4.527 0.001 0.000 0.300 12 F C 2.728 178.509 175.800 -0.032 0.000 1.090 12 F CA 0.481 58.505 58.000 0.040 0.000 1.408 12 F CB 0.341 39.360 39.000 0.031 0.000 1.060 12 F HN 0.144 nan 8.300 nan 0.000 0.534 13 V N -0.371 119.619 119.914 0.126 0.000 2.490 13 V HA -0.314 3.807 4.120 0.001 0.000 0.250 13 V C 2.512 178.577 176.094 -0.049 0.000 1.061 13 V CA 1.559 63.853 62.300 -0.009 0.000 1.064 13 V CB -1.264 30.548 31.823 -0.017 0.000 0.670 13 V HN 0.377 nan 8.190 nan 0.000 0.461 14 A N -0.413 122.405 122.820 -0.003 0.000 1.940 14 A HA -0.321 4.000 4.320 0.001 0.000 0.219 14 A C 2.191 179.753 177.584 -0.037 0.000 1.176 14 A CA 2.231 54.257 52.037 -0.018 0.000 0.631 14 A CB -0.493 18.506 19.000 -0.000 0.000 0.814 14 A HN 0.534 nan 8.150 nan 0.000 0.446 15 Q N -0.010 119.784 119.800 -0.010 0.000 2.020 15 Q HA -0.096 4.245 4.340 0.001 0.000 0.202 15 Q C -0.675 175.228 176.000 -0.161 0.000 0.982 15 Q CA 2.479 58.292 55.803 0.016 0.000 0.838 15 Q CB -0.828 28.030 28.738 0.201 0.000 0.899 15 Q HN 0.518 nan 8.270 nan 0.000 0.423 16 P HA -0.114 nan 4.420 nan 0.000 0.220 16 P C 1.087 178.233 177.300 -0.257 0.000 1.148 16 P CA 1.065 63.661 63.100 -0.839 0.000 0.803 16 P CB 0.022 30.948 31.700 -1.290 0.000 0.782 17 V N 0.460 120.263 119.914 -0.184 0.000 2.270 17 V HA -0.222 3.898 4.120 0.001 0.000 0.245 17 V C 2.685 178.777 176.094 -0.003 0.000 1.043 17 V CA 1.601 63.866 62.300 -0.058 0.000 1.014 17 V CB -1.168 30.619 31.823 -0.059 0.000 0.645 17 V HN -0.034 nan 8.190 nan 0.000 0.447 18 I N 0.535 121.101 120.570 -0.006 0.000 2.118 18 I HA -0.287 3.884 4.170 0.001 0.000 0.241 18 I C 2.328 178.477 176.117 0.052 0.000 1.070 18 I CA 1.946 63.261 61.300 0.024 0.000 1.327 18 I CB -0.626 37.391 38.000 0.027 0.000 1.034 18 I HN 0.318 nan 8.210 nan 0.000 0.405 19 D N -0.171 120.273 120.400 0.073 0.000 2.117 19 D HA -0.182 4.459 4.640 0.001 0.000 0.197 19 D C 2.220 178.604 176.300 0.140 0.000 0.987 19 D CA 1.769 55.848 54.000 0.132 0.000 0.829 19 D CB -0.554 40.390 40.800 0.241 0.000 0.961 19 D HN 0.252 nan 8.370 nan 0.000 0.460 20 T N -0.107 114.537 114.554 0.151 0.000 2.904 20 T HA 0.005 4.356 4.350 0.001 0.000 0.267 20 T C 2.072 176.834 174.700 0.103 0.000 1.059 20 T CA 0.437 62.638 62.100 0.168 0.000 1.137 20 T CB -0.114 68.912 68.868 0.263 0.000 0.879 20 T HN 0.029 nan 8.240 nan 0.000 0.467 21 L N 0.464 121.734 121.223 0.078 0.000 2.095 21 L HA 0.153 4.494 4.340 0.001 0.000 0.204 21 L C 3.072 179.967 176.870 0.041 0.000 1.080 21 L CA 1.128 55.996 54.840 0.048 0.000 0.759 21 L CB -0.592 41.487 42.059 0.034 0.000 0.914 21 L HN 0.241 nan 8.230 nan 0.000 0.439 22 A N 0.105 122.954 122.820 0.048 0.000 2.019 22 A HA -0.109 4.212 4.320 0.001 0.000 0.219 22 A C 2.459 180.069 177.584 0.042 0.000 1.164 22 A CA 1.418 53.480 52.037 0.042 0.000 0.644 22 A CB -0.549 18.479 19.000 0.046 0.000 0.805 22 A HN 0.394 nan 8.150 nan 0.000 0.449 23 A N 0.008 122.859 122.820 0.051 0.000 2.070 23 A HA -0.109 4.212 4.320 0.001 0.000 0.220 23 A C 1.299 178.900 177.584 0.027 0.000 1.159 23 A CA 0.848 52.911 52.037 0.044 0.000 0.656 23 A CB -0.517 18.517 19.000 0.056 0.000 0.800 23 A HN 0.508 nan 8.150 nan 0.000 0.453 24 N N 0.560 119.274 118.700 0.023 0.000 2.470 24 N HA 0.030 4.771 4.740 0.001 0.000 0.268 24 N C -0.343 175.176 175.510 0.015 0.000 1.136 24 N CA -0.049 53.009 53.050 0.014 0.000 0.961 24 N CB 0.798 39.292 38.487 0.010 0.000 1.067 24 N HN 0.120 nan 8.380 nan 0.000 0.468 25 D N 1.426 121.833 120.400 0.012 0.000 2.178 25 D HA -0.101 4.540 4.640 0.001 0.000 0.201 25 D C 0.007 176.314 176.300 0.012 0.000 0.980 25 D CA 1.256 55.264 54.000 0.012 0.000 0.842 25 D CB 0.205 41.011 40.800 0.010 0.000 0.948 25 D HN 0.583 nan 8.370 nan 0.000 0.472 26 D N -0.152 120.255 120.400 0.012 0.000 2.370 26 D HA 0.164 4.805 4.640 0.001 0.000 0.230 26 D C 0.166 176.474 176.300 0.014 0.000 1.143 26 D CA 0.019 54.027 54.000 0.013 0.000 0.834 26 D CB 0.674 41.482 40.800 0.013 0.000 0.944 26 D HN 0.256 nan 8.370 nan 0.000 0.504 27 I N 0.542 121.121 120.570 0.015 0.000 2.466 27 I HA 0.220 4.391 4.170 0.001 0.000 0.289 27 I C -0.633 175.494 176.117 0.017 0.000 1.026 27 I CA -0.813 60.496 61.300 0.016 0.000 1.078 27 I CB 1.846 39.856 38.000 0.016 0.000 1.249 27 I HN -0.319 nan 8.210 nan 0.000 0.429 28 N N 5.375 124.085 118.700 0.016 0.000 2.476 28 N HA 0.444 5.185 4.740 0.001 0.000 0.257 28 N C -1.006 174.514 175.510 0.015 0.000 0.970 28 N CA -0.535 52.524 53.050 0.015 0.000 0.938 28 N CB 2.152 40.647 38.487 0.013 0.000 1.144 28 N HN 0.166 nan 8.380 nan 0.000 0.500 29 V N 1.788 121.712 119.914 0.017 0.000 2.481 29 V HA 0.414 4.535 4.120 0.001 0.000 0.286 29 V C 0.210 176.313 176.094 0.014 0.000 1.042 29 V CA -0.275 62.035 62.300 0.016 0.000 0.928 29 V CB 1.520 33.355 31.823 0.020 0.000 0.986 29 V HN 0.623 nan 8.190 nan 0.000 0.462 30 T N 4.156 118.717 114.554 0.011 0.000 2.786 30 T HA 0.498 4.849 4.350 0.001 0.000 0.283 30 T C -0.347 174.357 174.700 0.007 0.000 0.992 30 T CA -0.365 61.740 62.100 0.009 0.000 0.954 30 T CB 1.469 70.341 68.868 0.007 0.000 0.934 30 T HN 0.358 nan 8.240 nan 0.000 0.440 31 V N 2.735 122.653 119.914 0.006 0.000 2.439 31 V HA 0.743 4.864 4.120 0.001 0.000 0.282 31 V C 0.260 176.352 176.094 -0.003 0.000 1.039 31 V CA -0.814 61.487 62.300 0.003 0.000 0.913 31 V CB 1.031 32.856 31.823 0.004 0.000 0.983 31 V HN 1.055 nan 8.190 nan 0.000 0.460 32 A N 4.523 127.339 122.820 -0.007 0.000 2.319 32 A HA 0.769 5.090 4.320 0.001 0.000 0.310 32 A C -0.491 177.078 177.584 -0.024 0.000 1.152 32 A CA -0.365 51.663 52.037 -0.015 0.000 0.783 32 A CB 0.903 19.893 19.000 -0.016 0.000 1.184 32 A HN 0.878 nan 8.150 nan 0.000 0.474 33 C N 0.881 120.163 119.300 -0.030 0.000 3.044 33 C HA 0.528 4.989 4.460 0.001 0.000 0.315 33 C C 1.817 176.778 174.990 -0.049 0.000 1.320 33 C CA -0.956 58.037 59.018 -0.041 0.000 1.582 33 C CB 1.759 29.479 27.740 -0.033 0.000 2.039 33 C HN 1.056 nan 8.230 nan 0.000 0.466 34 R N 0.432 120.896 120.500 -0.061 0.000 2.119 34 R HA -0.092 4.249 4.340 0.001 0.000 0.246 34 R C 0.263 176.539 176.300 -0.041 0.000 1.146 34 R CA 1.325 57.390 56.100 -0.059 0.000 0.962 34 R CB -0.893 29.368 30.300 -0.064 0.000 0.863 34 R HN 0.792 nan 8.270 nan 0.000 0.442 35 T N 1.476 116.009 114.554 -0.035 0.000 2.779 35 T HA 0.188 4.539 4.350 0.001 0.000 0.280 35 T C 0.906 175.592 174.700 -0.023 0.000 0.987 35 T CA -0.628 61.456 62.100 -0.028 0.000 0.966 35 T CB 2.159 71.011 68.868 -0.027 0.000 0.933 35 T HN -0.049 nan 8.240 nan 0.000 0.442 36 L N 3.474 124.686 121.223 -0.019 0.000 2.089 36 L HA -0.139 4.202 4.340 0.001 0.000 0.213 36 L C 2.441 179.304 176.870 -0.012 0.000 1.079 36 L CA 2.368 57.199 54.840 -0.014 0.000 0.758 36 L CB -0.984 41.069 42.059 -0.011 0.000 0.891 36 L HN 0.840 nan 8.230 nan 0.000 0.433 37 A N -0.630 122.182 122.820 -0.014 0.000 1.877 37 A HA -0.219 4.102 4.320 0.001 0.000 0.216 37 A C 2.045 179.621 177.584 -0.014 0.000 1.186 37 A CA 1.689 53.719 52.037 -0.012 0.000 0.620 37 A CB -0.798 18.194 19.000 -0.013 0.000 0.822 37 A HN 0.592 nan 8.150 nan 0.000 0.443 38 N N 0.832 119.519 118.700 -0.021 0.000 2.037 38 N HA -0.216 4.525 4.740 0.001 0.000 0.196 38 N C 1.829 177.328 175.510 -0.019 0.000 1.034 38 N CA 2.083 55.117 53.050 -0.026 0.000 0.861 38 N CB -0.758 37.710 38.487 -0.032 0.000 1.039 38 N HN 0.494 nan 8.380 nan 0.000 0.427 39 A N 0.793 123.603 122.820 -0.016 0.000 1.930 39 A HA -0.138 4.183 4.320 0.001 0.000 0.217 39 A C 2.141 179.724 177.584 -0.002 0.000 1.175 39 A CA 1.283 53.314 52.037 -0.009 0.000 0.627 39 A CB -0.556 18.437 19.000 -0.010 0.000 0.815 39 A HN 0.366 nan 8.150 nan 0.000 0.443 40 Q N -0.830 118.969 119.800 -0.003 0.000 2.224 40 Q HA -0.052 4.289 4.340 0.001 0.000 0.203 40 Q C 2.338 178.342 176.000 0.007 0.000 0.970 40 Q CA 1.118 56.923 55.803 0.003 0.000 0.865 40 Q CB -0.278 28.460 28.738 0.001 0.000 0.922 40 Q HN 0.710 nan 8.270 nan 0.000 0.445 41 A N 0.586 123.407 122.820 0.003 0.000 1.874 41 A HA -0.086 4.235 4.320 0.001 0.000 0.214 41 A C 1.995 179.588 177.584 0.015 0.000 1.189 41 A CA 0.678 52.719 52.037 0.007 0.000 0.615 41 A CB -0.564 18.434 19.000 -0.004 0.000 0.830 41 A HN 0.266 nan 8.150 nan 0.000 0.443 42 L N -0.638 120.590 121.223 0.008 0.000 2.079 42 L HA -0.215 4.126 4.340 0.001 0.000 0.210 42 L C 2.929 179.817 176.870 0.031 0.000 1.081 42 L CA 1.171 56.022 54.840 0.018 0.000 0.752 42 L CB -0.349 41.713 42.059 0.004 0.000 0.896 42 L HN 0.462 nan 8.230 nan 0.000 0.433 43 A N -0.751 122.083 122.820 0.023 0.000 2.072 43 A HA -0.141 4.180 4.320 0.001 0.000 0.216 43 A C 2.321 179.924 177.584 0.032 0.000 1.156 43 A CA 0.875 52.928 52.037 0.027 0.000 0.701 43 A CB -0.235 18.776 19.000 0.018 0.000 0.816 43 A HN 0.270 nan 8.150 nan 0.000 0.458 44 K N 0.309 120.727 120.400 0.030 0.000 2.020 44 K HA -0.158 4.163 4.320 0.001 0.000 0.212 44 K C -0.855 175.768 176.600 0.038 0.000 1.050 44 K CA 1.912 58.217 56.287 0.030 0.000 0.929 44 K CB -0.970 31.546 32.500 0.026 0.000 0.714 44 K HN 0.301 nan 8.250 nan 0.000 0.443 45 P HA -0.159 nan 4.420 nan 0.000 0.216 45 P C 1.118 178.452 177.300 0.057 0.000 1.153 45 P CA 1.912 65.047 63.100 0.059 0.000 0.858 45 P CB -0.017 31.733 31.700 0.083 0.000 0.789 46 S N -2.771 112.963 115.700 0.058 0.000 2.556 46 S HA 0.330 4.801 4.470 0.001 0.000 0.216 46 S C 1.440 176.064 174.600 0.039 0.000 0.970 46 S CA 0.248 58.479 58.200 0.053 0.000 0.912 46 S CB -0.890 62.346 63.200 0.060 0.000 0.790 46 S HN 0.289 nan 8.310 nan 0.000 0.504 47 G N 1.202 110.022 108.800 0.034 0.000 2.295 47 G HA2 -0.239 3.722 3.960 0.001 0.000 0.287 47 G HA3 -0.239 3.722 3.960 0.001 0.000 0.287 47 G C 0.028 174.943 174.900 0.024 0.000 1.055 47 G CA 0.340 45.456 45.100 0.026 0.000 0.922 47 G HN 0.588 nan 8.290 nan 0.000 0.503 48 S N -0.708 115.007 115.700 0.025 0.000 2.617 48 S HA 0.456 4.927 4.470 0.001 0.000 0.269 48 S C 0.819 175.429 174.600 0.016 0.000 1.292 48 S CA -0.418 57.795 58.200 0.022 0.000 1.010 48 S CB 1.317 64.532 63.200 0.024 0.000 0.944 48 S HN 0.626 nan 8.310 nan 0.000 0.536 49 K N 0.723 121.132 120.400 0.014 0.000 2.380 49 K HA 0.405 4.726 4.320 0.001 0.000 0.267 49 K C -0.637 175.968 176.600 0.008 0.000 0.990 49 K CA -0.129 56.164 56.287 0.010 0.000 0.946 49 K CB 0.231 32.736 32.500 0.009 0.000 0.937 49 K HN 0.633 nan 8.250 nan 0.000 0.491 50 A N 4.450 127.273 122.820 0.005 0.000 2.488 50 A HA 0.619 4.940 4.320 0.001 0.000 0.298 50 A C -1.010 176.574 177.584 -0.001 0.000 1.044 50 A CA -0.916 51.122 52.037 0.002 0.000 0.693 50 A CB 0.689 19.691 19.000 0.003 0.000 1.272 50 A HN 0.815 nan 8.150 nan 0.000 0.402 51 I N -0.925 119.642 120.570 -0.005 0.000 3.195 51 I HA 0.838 5.009 4.170 0.001 0.000 0.313 51 I C -0.210 175.899 176.117 -0.013 0.000 1.237 51 I CA -0.810 60.486 61.300 -0.008 0.000 0.963 51 I CB 2.325 40.321 38.000 -0.007 0.000 1.278 51 I HN 0.603 nan 8.210 nan 0.000 0.460 52 S N 2.923 118.614 115.700 -0.016 0.000 2.654 52 S HA 0.872 5.343 4.470 0.001 0.000 0.283 52 S C -0.726 173.858 174.600 -0.026 0.000 1.180 52 S CA -0.645 57.541 58.200 -0.023 0.000 1.021 52 S CB 1.849 65.036 63.200 -0.022 0.000 1.018 52 S HN 0.891 nan 8.310 nan 0.000 0.532 53 L N 1.335 122.536 121.223 -0.037 0.000 2.641 53 L HA 0.486 4.827 4.340 0.001 0.000 0.261 53 L C -2.104 174.727 176.870 -0.065 0.000 0.926 53 L CA -0.261 54.554 54.840 -0.043 0.000 0.917 53 L CB 2.155 44.191 42.059 -0.039 0.000 1.361 53 L HN 0.850 nan 8.230 nan 0.000 0.417 54 D N 3.140 123.502 120.400 -0.062 0.000 2.359 54 D HA 0.272 4.912 4.640 0.001 0.000 0.230 54 D C 1.119 177.365 176.300 -0.089 0.000 1.118 54 D CA 0.078 54.028 54.000 -0.083 0.000 0.844 54 D CB 1.699 42.466 40.800 -0.056 0.000 1.059 54 D HN 0.463 nan 8.370 nan 0.000 0.493 55 V N 2.093 121.918 119.914 -0.149 0.000 2.913 55 V HA -0.101 4.020 4.120 0.001 0.000 0.260 55 V C 1.672 177.732 176.094 -0.057 0.000 1.098 55 V CA 1.915 64.142 62.300 -0.121 0.000 1.121 55 V CB -1.289 30.419 31.823 -0.192 0.000 0.714 55 V HN 0.654 nan 8.190 nan 0.000 0.487 56 T N -2.798 111.723 114.554 -0.055 0.000 3.085 56 T HA -0.008 4.342 4.350 0.001 0.000 0.263 56 T C 0.826 175.533 174.700 0.011 0.000 1.127 56 T CA 0.709 62.819 62.100 0.016 0.000 1.103 56 T CB -0.451 68.440 68.868 0.038 0.000 0.921 56 T HN 0.538 nan 8.240 nan 0.000 0.510 57 D N 1.822 122.217 120.400 -0.007 0.000 2.422 57 D HA 0.153 4.794 4.640 0.001 0.000 0.227 57 D C 0.182 176.484 176.300 0.003 0.000 1.190 57 D CA -0.411 53.588 54.000 -0.002 0.000 0.905 57 D CB 0.669 41.463 40.800 -0.010 0.000 1.034 57 D HN -0.004 nan 8.370 nan 0.000 0.507 58 D N 1.451 121.858 120.400 0.011 0.000 2.133 58 D HA -0.189 4.452 4.640 0.001 0.000 0.192 58 D C 1.772 178.078 176.300 0.010 0.000 1.001 58 D CA 1.383 55.392 54.000 0.014 0.000 0.844 58 D CB 0.076 40.887 40.800 0.017 0.000 0.944 58 D HN 0.336 nan 8.370 nan 0.000 0.447 59 S N 0.116 115.820 115.700 0.007 0.000 2.368 59 S HA -0.095 4.376 4.470 0.001 0.000 0.224 59 S C 2.097 176.698 174.600 0.002 0.000 1.029 59 S CA 1.042 59.245 58.200 0.005 0.000 0.988 59 S CB -0.303 62.899 63.200 0.004 0.000 0.838 59 S HN 0.401 nan 8.310 nan 0.000 0.462 60 A N 1.297 124.116 122.820 -0.001 0.000 1.930 60 A HA 0.017 4.338 4.320 0.001 0.000 0.217 60 A C 2.109 179.691 177.584 -0.004 0.000 1.175 60 A CA 1.106 53.141 52.037 -0.005 0.000 0.627 60 A CB -0.607 18.386 19.000 -0.011 0.000 0.815 60 A HN 0.388 nan 8.150 nan 0.000 0.443 61 L N 0.082 121.304 121.223 -0.002 0.000 2.027 61 L HA -0.109 4.232 4.340 0.001 0.000 0.206 61 L C 1.641 178.515 176.870 0.007 0.000 1.074 61 L CA 2.362 57.203 54.840 0.001 0.000 0.745 61 L CB -0.718 41.345 42.059 0.007 0.000 0.898 61 L HN 0.313 nan 8.230 nan 0.000 0.433 62 D N -0.371 120.035 120.400 0.009 0.000 2.123 62 D HA -0.237 4.404 4.640 0.001 0.000 0.196 62 D C 2.157 178.461 176.300 0.008 0.000 0.992 62 D CA 1.366 55.372 54.000 0.010 0.000 0.833 62 D CB -0.081 40.726 40.800 0.010 0.000 0.954 62 D HN 0.306 nan 8.370 nan 0.000 0.455 63 K N 0.327 120.730 120.400 0.005 0.000 2.044 63 K HA -0.143 4.178 4.320 0.001 0.000 0.210 63 K C 1.984 178.586 176.600 0.004 0.000 1.049 63 K CA 1.100 57.389 56.287 0.004 0.000 0.927 63 K CB -0.243 32.258 32.500 0.002 0.000 0.713 63 K HN 0.026 nan 8.250 nan 0.000 0.443 64 V N 0.474 120.390 119.914 0.003 0.000 2.488 64 V HA -0.128 3.993 4.120 0.001 0.000 0.246 64 V C 1.955 178.052 176.094 0.006 0.000 1.046 64 V CA 1.113 63.415 62.300 0.003 0.000 1.053 64 V CB -0.166 31.657 31.823 -0.000 0.000 0.679 64 V HN 0.275 nan 8.190 nan 0.000 0.458 65 L N 1.022 122.250 121.223 0.008 0.000 2.012 65 L HA -0.108 4.233 4.340 0.001 0.000 0.210 65 L C 2.731 179.607 176.870 0.010 0.000 1.073 65 L CA 2.496 57.342 54.840 0.011 0.000 0.748 65 L CB -1.117 40.950 42.059 0.014 0.000 0.891 65 L HN 0.383 nan 8.230 nan 0.000 0.431 66 A N -1.220 121.605 122.820 0.009 0.000 2.076 66 A HA -0.205 4.116 4.320 0.001 0.000 0.220 66 A C 1.782 179.371 177.584 0.008 0.000 1.160 66 A CA 1.766 53.808 52.037 0.009 0.000 0.653 66 A CB -0.545 18.460 19.000 0.008 0.000 0.801 66 A HN 0.413 nan 8.150 nan 0.000 0.455 67 D N 0.053 120.458 120.400 0.008 0.000 2.349 67 D HA 0.055 4.695 4.640 0.001 0.000 0.224 67 D C 0.037 176.342 176.300 0.008 0.000 1.029 67 D CA 0.329 54.333 54.000 0.007 0.000 0.879 67 D CB 0.017 40.821 40.800 0.006 0.000 0.906 67 D HN 0.407 nan 8.370 nan 0.000 0.528 68 N N -0.096 118.609 118.700 0.009 0.000 2.405 68 N HA 0.110 4.851 4.740 0.001 0.000 0.285 68 N C 0.075 175.592 175.510 0.011 0.000 1.262 68 N CA -0.478 52.578 53.050 0.010 0.000 0.773 68 N CB 2.328 40.821 38.487 0.010 0.000 1.490 68 N HN -0.225 nan 8.380 nan 0.000 0.486 69 D N 0.037 120.444 120.400 0.012 0.000 2.271 69 D HA 0.062 4.702 4.640 0.001 0.000 0.206 69 D C 0.213 176.521 176.300 0.014 0.000 0.967 69 D CA 0.956 54.964 54.000 0.014 0.000 0.867 69 D CB 1.104 41.914 40.800 0.015 0.000 0.960 69 D HN 0.086 nan 8.370 nan 0.000 0.509 70 V N 0.212 120.133 119.914 0.013 0.000 3.077 70 V HA 0.380 4.501 4.120 0.001 0.000 0.299 70 V C -1.778 174.322 176.094 0.010 0.000 1.276 70 V CA -0.890 61.417 62.300 0.012 0.000 0.993 70 V CB 2.695 34.526 31.823 0.014 0.000 1.076 70 V HN -0.197 nan 8.190 nan 0.000 0.434 71 V N 7.099 127.018 119.914 0.008 0.000 2.540 71 V HA 0.649 4.770 4.120 0.001 0.000 0.302 71 V C -0.519 175.576 176.094 0.003 0.000 1.035 71 V CA -0.445 61.860 62.300 0.009 0.000 0.873 71 V CB 1.695 33.526 31.823 0.015 0.000 0.992 71 V HN 0.750 nan 8.190 nan 0.000 0.428 72 I N 5.839 126.412 120.570 0.005 0.000 2.312 72 I HA 0.338 4.509 4.170 0.001 0.000 0.290 72 I C 0.346 176.473 176.117 0.018 0.000 1.008 72 I CA 0.022 61.322 61.300 0.000 0.000 1.226 72 I CB 1.693 39.693 38.000 0.000 0.000 1.371 72 I HN 0.602 nan 8.210 nan 0.000 0.468 73 S N 7.429 123.138 115.700 0.015 0.000 2.415 73 S HA 0.452 4.923 4.470 0.001 0.000 0.313 73 S C 0.301 174.996 174.600 0.158 0.000 1.067 73 S CA -0.539 57.715 58.200 0.090 0.000 1.099 73 S CB 0.095 63.354 63.200 0.099 0.000 0.991 73 S HN 0.560 nan 8.310 nan 0.000 0.491 74 L N 6.534 127.841 121.223 0.140 0.000 3.062 74 L HA 0.444 4.784 4.340 0.001 0.000 0.255 74 L C 0.260 177.223 176.870 0.156 0.000 1.274 74 L CA -0.199 54.727 54.840 0.142 0.000 1.047 74 L CB -0.272 41.829 42.059 0.071 0.000 1.402 74 L HN 0.647 nan 8.230 nan 0.000 0.550 75 I N -3.856 116.835 120.570 0.202 0.000 2.924 75 I HA 0.602 4.773 4.170 0.001 0.000 0.316 75 I C -2.228 173.988 176.117 0.164 0.000 1.014 75 I CA -2.707 58.688 61.300 0.158 0.000 1.106 75 I CB 0.309 38.367 38.000 0.097 0.000 1.311 75 I HN -0.162 nan 8.210 nan 0.000 0.502 76 P HA -0.095 nan 4.420 nan 0.000 0.264 76 P C -0.097 177.082 177.300 -0.201 0.000 1.179 76 P CA 0.323 63.472 63.100 0.082 0.000 0.763 76 P CB 0.083 31.852 31.700 0.116 0.000 0.806 77 Y N 1.379 121.487 120.300 -0.320 0.000 2.403 77 Y HA -0.198 4.353 4.550 0.001 0.000 0.291 77 Y C 1.856 177.523 175.900 -0.388 0.000 1.143 77 Y CA 1.586 59.351 58.100 -0.558 0.000 1.257 77 Y CB -1.744 36.641 38.460 -0.125 0.000 0.984 77 Y HN 0.359 nan 8.280 nan 0.000 0.550 78 T N -3.055 110.849 114.554 -1.084 0.000 3.007 78 T HA -0.141 4.210 4.350 0.001 0.000 0.270 78 T C 1.139 175.455 174.700 -0.641 0.000 1.107 78 T CA 0.963 62.514 62.100 -0.916 0.000 1.118 78 T CB -0.877 67.407 68.868 -0.973 0.000 0.889 78 T HN 0.338 nan 8.240 nan 0.000 0.506 79 F N 0.841 120.627 119.950 -0.273 0.000 2.743 79 F HA 0.328 4.856 4.527 0.001 0.000 0.297 79 F C 2.209 178.000 175.800 -0.015 0.000 1.131 79 F CA -0.601 57.323 58.000 -0.125 0.000 1.426 79 F CB -0.640 38.305 39.000 -0.093 0.000 1.116 79 F HN 0.333 nan 8.300 nan 0.000 0.583 80 H N 0.003 119.166 119.070 0.155 0.000 2.387 80 H HA -0.118 4.439 4.556 0.001 0.000 0.299 80 H C -0.616 174.774 175.328 0.102 0.000 1.099 80 H CA 1.285 57.413 56.048 0.134 0.000 1.315 80 H CB -1.380 28.465 29.762 0.138 0.000 1.380 80 H HN 0.149 nan 8.280 nan 0.000 0.513 81 P HA -0.143 nan 4.420 nan 0.000 0.215 81 P C 0.725 178.092 177.300 0.111 0.000 1.153 81 P CA 1.546 64.721 63.100 0.124 0.000 0.853 81 P CB 0.095 31.840 31.700 0.075 0.000 0.788 82 N N -0.940 117.837 118.700 0.127 0.000 2.061 82 N HA -0.138 4.603 4.740 0.001 0.000 0.193 82 N C 1.592 177.164 175.510 0.103 0.000 1.030 82 N CA 1.204 54.324 53.050 0.117 0.000 0.856 82 N CB -1.314 37.267 38.487 0.156 0.000 1.023 82 N HN -0.048 nan 8.380 nan 0.000 0.424 83 V N 0.009 120.002 119.914 0.131 0.000 2.295 83 V HA -0.159 3.962 4.120 0.001 0.000 0.246 83 V C 2.172 178.313 176.094 0.079 0.000 1.049 83 V CA 1.260 63.623 62.300 0.105 0.000 1.024 83 V CB -0.524 31.382 31.823 0.139 0.000 0.648 83 V HN 0.153 nan 8.190 nan 0.000 0.447 84 V N -0.387 119.581 119.914 0.089 0.000 2.358 84 V HA -0.233 3.888 4.120 0.001 0.000 0.246 84 V C 2.419 178.544 176.094 0.052 0.000 1.047 84 V CA 1.843 64.181 62.300 0.063 0.000 1.035 84 V CB -0.679 31.185 31.823 0.069 0.000 0.658 84 V HN 0.527 nan 8.190 nan 0.000 0.452 85 K N 0.021 120.455 120.400 0.056 0.000 2.063 85 K HA -0.202 4.119 4.320 0.001 0.000 0.208 85 K C 2.506 179.128 176.600 0.037 0.000 1.048 85 K CA 1.785 58.098 56.287 0.044 0.000 0.928 85 K CB -0.394 32.133 32.500 0.045 0.000 0.713 85 K HN 0.401 nan 8.250 nan 0.000 0.442 86 S N 0.419 116.143 115.700 0.040 0.000 2.368 86 S HA -0.113 4.358 4.470 0.001 0.000 0.224 86 S C 2.061 176.677 174.600 0.027 0.000 1.029 86 S CA 1.144 59.363 58.200 0.031 0.000 0.988 86 S CB -0.187 63.032 63.200 0.032 0.000 0.838 86 S HN 0.373 nan 8.310 nan 0.000 0.462 87 A N 1.127 123.965 122.820 0.030 0.000 1.972 87 A HA 0.017 4.338 4.320 0.001 0.000 0.219 87 A C 2.082 179.679 177.584 0.021 0.000 1.169 87 A CA 1.387 53.438 52.037 0.024 0.000 0.635 87 A CB -0.702 18.312 19.000 0.024 0.000 0.810 87 A HN 0.625 nan 8.150 nan 0.000 0.446 88 I N -0.914 119.671 120.570 0.024 0.000 2.202 88 I HA -0.263 3.908 4.170 0.001 0.000 0.242 88 I C 2.774 178.901 176.117 0.018 0.000 1.091 88 I CA 1.325 62.638 61.300 0.021 0.000 1.368 88 I CB -0.289 37.725 38.000 0.023 0.000 1.058 88 I HN 0.281 nan 8.210 nan 0.000 0.410 89 R N 0.112 120.623 120.500 0.019 0.000 2.081 89 R HA -0.148 4.193 4.340 0.001 0.000 0.235 89 R C 2.136 178.445 176.300 0.014 0.000 1.131 89 R CA 2.054 58.163 56.100 0.016 0.000 0.960 89 R CB -0.609 29.701 30.300 0.017 0.000 0.856 89 R HN 0.492 nan 8.270 nan 0.000 0.436 90 T N -1.706 112.857 114.554 0.015 0.000 3.086 90 T HA 0.107 4.457 4.350 0.001 0.000 0.250 90 T C 0.178 174.886 174.700 0.012 0.000 1.074 90 T CA -0.357 61.750 62.100 0.013 0.000 0.988 90 T CB 0.279 69.155 68.868 0.013 0.000 0.988 90 T HN -0.033 nan 8.240 nan 0.000 0.530 91 K N 1.787 122.195 120.400 0.013 0.000 3.653 91 K HA -0.108 4.213 4.320 0.001 0.000 0.275 91 K C -0.635 175.973 176.600 0.012 0.000 0.962 91 K CA 0.622 56.917 56.287 0.012 0.000 0.773 91 K CB -2.800 29.707 32.500 0.011 0.000 1.463 91 K HN 0.575 nan 8.250 nan 0.000 0.450 92 T N 1.166 115.728 114.554 0.013 0.000 2.829 92 T HA 0.312 4.662 4.350 0.001 0.000 0.280 92 T C 0.014 174.722 174.700 0.013 0.000 0.999 92 T CA -0.875 61.233 62.100 0.013 0.000 0.983 92 T CB 1.841 70.717 68.868 0.014 0.000 0.968 92 T HN 0.041 nan 8.240 nan 0.000 0.446 93 D N 1.433 121.841 120.400 0.012 0.000 2.344 93 D HA 0.454 5.095 4.640 0.001 0.000 0.244 93 D C -0.260 176.044 176.300 0.006 0.000 1.134 93 D CA -0.131 53.875 54.000 0.010 0.000 0.930 93 D CB 1.198 42.006 40.800 0.013 0.000 1.175 93 D HN 0.142 nan 8.370 nan 0.000 0.437 94 V N 0.983 120.896 119.914 -0.001 0.000 2.789 94 V HA 0.421 4.542 4.120 0.001 0.000 0.311 94 V C -0.194 175.883 176.094 -0.027 0.000 1.073 94 V CA -0.828 61.464 62.300 -0.014 0.000 0.921 94 V CB 2.348 34.159 31.823 -0.019 0.000 1.009 94 V HN 0.250 nan 8.190 nan 0.000 0.426 95 V N 3.040 122.931 119.914 -0.038 0.000 2.588 95 V HA 0.779 4.900 4.120 0.001 0.000 0.304 95 V C 0.054 176.095 176.094 -0.088 0.000 1.042 95 V CA -0.271 62.000 62.300 -0.048 0.000 0.877 95 V CB 2.141 33.950 31.823 -0.024 0.000 0.996 95 V HN 1.080 nan 8.190 nan 0.000 0.425 96 T N 0.117 114.598 114.554 -0.121 0.000 2.916 96 T HA 0.459 4.810 4.350 0.001 0.000 0.292 96 T C 0.598 175.252 174.700 -0.077 0.000 1.064 96 T CA 0.089 62.091 62.100 -0.163 0.000 1.011 96 T CB 2.025 70.638 68.868 -0.424 0.000 1.152 96 T HN 0.724 nan 8.240 nan 0.000 0.510 97 S N 0.158 115.841 115.700 -0.028 0.000 2.572 97 S HA 0.333 4.804 4.470 0.001 0.000 0.228 97 S C 0.384 174.977 174.600 -0.013 0.000 0.963 97 S CA -0.599 57.590 58.200 -0.020 0.000 0.939 97 S CB -0.245 62.949 63.200 -0.010 0.000 0.804 97 S HN 0.598 nan 8.310 nan 0.000 0.480 98 S N 1.321 117.047 115.700 0.042 0.000 2.617 98 S HA 0.536 5.007 4.470 0.001 0.000 0.283 98 S C -0.771 173.857 174.600 0.047 0.000 1.189 98 S CA -0.531 57.733 58.200 0.107 0.000 1.036 98 S CB 0.245 63.670 63.200 0.374 0.000 1.014 98 S HN 0.397 nan 8.310 nan 0.000 0.522 99 Y N 1.636 121.967 120.300 0.053 0.000 2.712 99 Y HA 0.051 4.602 4.550 0.001 0.000 0.333 99 Y C 0.840 176.768 175.900 0.048 0.000 1.225 99 Y CA -0.020 58.108 58.100 0.048 0.000 1.499 99 Y CB -0.171 38.284 38.460 -0.009 0.000 1.288 99 Y HN 0.448 nan 8.280 nan 0.000 0.575 100 I N 4.062 124.794 120.570 0.270 0.000 2.742 100 I HA -0.069 4.102 4.170 0.001 0.000 0.287 100 I C 0.594 176.802 176.117 0.152 0.000 1.186 100 I CA 0.315 61.723 61.300 0.180 0.000 1.417 100 I CB 0.094 38.184 38.000 0.149 0.000 1.377 100 I HN 0.615 nan 8.210 nan 0.000 0.556 101 S N 6.951 122.746 115.700 0.158 0.000 2.646 101 S HA 0.431 4.902 4.470 0.001 0.000 0.276 101 S C -1.803 172.862 174.600 0.108 0.000 1.222 101 S CA -1.339 56.948 58.200 0.145 0.000 1.014 101 S CB 1.633 64.989 63.200 0.261 0.000 0.991 101 S HN 0.348 nan 8.310 nan 0.000 0.533 102 P HA -0.039 nan 4.420 nan 0.000 0.216 102 P C 1.545 178.884 177.300 0.065 0.000 1.150 102 P CA 1.838 64.974 63.100 0.060 0.000 0.837 102 P CB -0.249 31.478 31.700 0.044 0.000 0.786 103 A N -0.480 122.388 122.820 0.080 0.000 1.908 103 A HA -0.179 4.141 4.320 0.001 0.000 0.218 103 A C 2.236 179.866 177.584 0.076 0.000 1.181 103 A CA 1.452 53.530 52.037 0.069 0.000 0.627 103 A CB -1.592 17.447 19.000 0.066 0.000 0.818 103 A HN 0.124 nan 8.150 nan 0.000 0.445 104 L N -1.459 119.823 121.223 0.099 0.000 2.056 104 L HA -0.147 4.194 4.340 0.001 0.000 0.207 104 L C 2.863 179.774 176.870 0.068 0.000 1.078 104 L CA 1.298 56.192 54.840 0.091 0.000 0.749 104 L CB -0.524 41.602 42.059 0.112 0.000 0.901 104 L HN 0.391 nan 8.230 nan 0.000 0.433 105 R N 0.173 120.713 120.500 0.065 0.000 2.105 105 R HA -0.208 4.133 4.340 0.001 0.000 0.239 105 R C 2.113 178.437 176.300 0.040 0.000 1.135 105 R CA 1.505 57.635 56.100 0.050 0.000 0.967 105 R CB -0.181 30.147 30.300 0.046 0.000 0.861 105 R HN 0.430 nan 8.270 nan 0.000 0.442 106 E N 0.320 120.544 120.200 0.040 0.000 2.153 106 E HA -0.164 4.187 4.350 0.001 0.000 0.194 106 E C 1.666 178.285 176.600 0.032 0.000 0.988 106 E CA 0.925 57.344 56.400 0.032 0.000 0.811 106 E CB 0.026 29.744 29.700 0.031 0.000 0.746 106 E HN 0.310 nan 8.360 nan 0.000 0.466 107 L N 0.530 121.776 121.223 0.038 0.000 2.554 107 L HA -0.021 4.320 4.340 0.001 0.000 0.226 107 L C 2.282 179.171 176.870 0.031 0.000 1.137 107 L CA 0.243 55.104 54.840 0.035 0.000 0.863 107 L CB -0.129 41.956 42.059 0.043 0.000 0.985 107 L HN 0.143 nan 8.230 nan 0.000 0.451 108 E N 1.285 121.504 120.200 0.032 0.000 2.058 108 E HA -0.218 4.132 4.350 0.001 0.000 0.194 108 E C -0.604 176.010 176.600 0.022 0.000 0.997 108 E CA 1.437 57.854 56.400 0.028 0.000 0.801 108 E CB -0.460 29.258 29.700 0.030 0.000 0.746 108 E HN 0.309 nan 8.360 nan 0.000 0.450 109 P HA -0.142 nan 4.420 nan 0.000 0.218 109 P C 0.452 177.761 177.300 0.016 0.000 1.148 109 P CA 1.388 64.498 63.100 0.017 0.000 0.822 109 P CB -0.003 31.706 31.700 0.016 0.000 0.784 110 E N -0.799 119.411 120.200 0.018 0.000 2.152 110 E HA -0.081 4.270 4.350 0.001 0.000 0.192 110 E C 1.976 178.587 176.600 0.017 0.000 0.983 110 E CA 0.593 57.004 56.400 0.017 0.000 0.818 110 E CB -0.493 29.218 29.700 0.019 0.000 0.758 110 E HN 0.256 nan 8.360 nan 0.000 0.467 111 I N 0.631 121.213 120.570 0.019 0.000 2.179 111 I HA -0.276 3.895 4.170 0.001 0.000 0.242 111 I C 2.273 178.399 176.117 0.014 0.000 1.088 111 I CA 0.897 62.207 61.300 0.018 0.000 1.357 111 I CB -0.218 37.793 38.000 0.019 0.000 1.051 111 I HN 0.004 nan 8.210 nan 0.000 0.409 112 V N 0.736 120.658 119.914 0.013 0.000 2.261 112 V HA -0.296 3.825 4.120 0.001 0.000 0.246 112 V C 2.422 178.522 176.094 0.010 0.000 1.047 112 V CA 1.829 64.135 62.300 0.011 0.000 1.015 112 V CB -0.719 31.110 31.823 0.011 0.000 0.642 112 V HN 0.363 nan 8.190 nan 0.000 0.446 113 K N 0.148 120.555 120.400 0.011 0.000 2.103 113 K HA -0.158 4.163 4.320 0.001 0.000 0.207 113 K C 2.155 178.761 176.600 0.010 0.000 1.048 113 K CA 1.510 57.803 56.287 0.010 0.000 0.930 113 K CB -0.375 32.132 32.500 0.010 0.000 0.716 113 K HN 0.495 nan 8.250 nan 0.000 0.444 114 A N 0.245 123.072 122.820 0.011 0.000 2.119 114 A HA 0.054 4.375 4.320 0.001 0.000 0.217 114 A C 1.494 179.084 177.584 0.010 0.000 1.153 114 A CA 1.187 53.231 52.037 0.011 0.000 0.692 114 A CB -0.435 18.573 19.000 0.013 0.000 0.799 114 A HN 0.453 nan 8.150 nan 0.000 0.458 115 G N -0.491 108.314 108.800 0.009 0.000 2.143 115 G HA2 -0.261 3.700 3.960 0.001 0.000 0.248 115 G HA3 -0.261 3.700 3.960 0.001 0.000 0.248 115 G C 0.257 175.162 174.900 0.008 0.000 0.991 115 G CA 0.453 45.558 45.100 0.008 0.000 0.689 115 G HN 1.387 nan 8.290 nan 0.000 0.522 116 I N -2.140 118.435 120.570 0.010 0.000 2.664 116 I HA 0.818 4.989 4.170 0.001 0.000 0.308 116 I C 0.073 176.195 176.117 0.008 0.000 0.984 116 I CA -0.842 60.464 61.300 0.010 0.000 1.213 116 I CB 1.862 39.869 38.000 0.011 0.000 1.379 116 I HN -0.047 nan 8.210 nan 0.000 0.501 117 T N 4.218 118.777 114.554 0.007 0.000 2.758 117 T HA 0.460 4.811 4.350 0.001 0.000 0.285 117 T C -0.288 174.412 174.700 0.000 0.000 0.981 117 T CA -0.379 61.724 62.100 0.004 0.000 0.965 117 T CB 1.320 70.192 68.868 0.008 0.000 0.927 117 T HN 0.410 nan 8.240 nan 0.000 0.448 118 V N 5.044 124.955 119.914 -0.005 0.000 2.313 118 V HA 0.405 4.526 4.120 0.001 0.000 0.278 118 V C -0.072 176.006 176.094 -0.027 0.000 1.017 118 V CA -0.835 61.456 62.300 -0.015 0.000 0.823 118 V CB 1.024 32.842 31.823 -0.009 0.000 1.010 118 V HN 0.815 nan 8.190 nan 0.000 0.443 119 M N 6.303 125.884 119.600 -0.030 0.000 2.188 119 M HA 0.497 4.978 4.480 0.001 0.000 0.357 119 M C -0.312 175.954 176.300 -0.056 0.000 1.204 119 M CA 0.394 55.671 55.300 -0.038 0.000 1.095 119 M CB 0.520 33.111 32.600 -0.015 0.000 1.604 119 M HN 0.627 nan 8.290 nan 0.000 0.464 120 N N 2.846 121.504 118.700 -0.069 0.000 2.469 120 N HA 0.340 5.080 4.740 0.001 0.000 0.286 120 N C -1.112 174.360 175.510 -0.063 0.000 1.275 120 N CA -0.591 52.420 53.050 -0.066 0.000 0.790 120 N CB 1.349 39.810 38.487 -0.043 0.000 1.446 120 N HN 0.768 nan 8.380 nan 0.000 0.501 121 E N 0.093 120.258 120.200 -0.057 0.000 2.360 121 E HA -0.221 4.130 4.350 0.001 0.000 0.238 121 E C -0.592 175.996 176.600 -0.021 0.000 1.186 121 E CA 0.195 56.550 56.400 -0.074 0.000 0.719 121 E CB -0.953 28.740 29.700 -0.011 0.000 1.236 121 E HN 0.327 nan 8.360 nan 0.000 0.386 122 I N -0.354 120.199 120.570 -0.030 0.000 2.998 122 I HA 0.321 4.492 4.170 0.001 0.000 0.338 122 I C 0.684 176.790 176.117 -0.019 0.000 1.413 122 I CA -0.025 61.276 61.300 0.000 0.000 0.880 122 I CB 0.405 38.415 38.000 0.016 0.000 2.051 122 I HN 0.198 nan 8.210 nan 0.000 0.561 123 G N 0.661 109.433 108.800 -0.046 0.000 3.441 123 G HA2 0.204 4.165 3.960 0.001 0.000 0.195 123 G HA3 0.204 4.165 3.960 0.001 0.000 0.195 123 G C 0.454 175.319 174.900 -0.057 0.000 1.633 123 G CA 0.179 45.245 45.100 -0.056 0.000 0.895 123 G HN 0.257 nan 8.290 nan 0.000 0.654 124 L N -1.010 120.163 121.223 -0.083 0.000 2.189 124 L HA 0.420 4.761 4.340 0.001 0.000 0.199 124 L C -0.071 176.734 176.870 -0.109 0.000 1.074 124 L CA 1.775 56.561 54.840 -0.090 0.000 0.783 124 L CB 0.252 42.243 42.059 -0.114 0.000 0.955 124 L HN 0.402 nan 8.230 nan 0.000 0.460 125 D N 0.456 120.781 120.400 -0.125 0.000 2.411 125 D HA 0.289 4.929 4.640 0.001 0.000 0.239 125 D C -2.747 173.464 176.300 -0.149 0.000 1.307 125 D CA -1.413 52.508 54.000 -0.131 0.000 0.930 125 D CB 0.837 41.582 40.800 -0.093 0.000 1.395 125 D HN 0.119 nan 8.370 nan 0.000 0.536 126 P HA 0.657 nan 4.420 nan 0.000 0.282 126 P C 0.528 177.676 177.300 -0.253 0.000 1.249 126 P CA 0.026 62.854 63.100 -0.454 0.000 0.806 126 P CB 2.088 33.319 31.700 -0.781 0.000 0.984 127 G N 0.901 109.575 108.800 -0.210 0.000 1.924 127 G HA2 -0.161 3.800 3.960 0.001 0.000 0.077 127 G HA3 -0.161 3.800 3.960 0.001 0.000 0.077 127 G C 0.970 175.916 174.900 0.076 0.000 1.448 127 G CA 0.037 45.137 45.100 0.001 0.000 1.087 127 G HN 0.397 nan 8.290 nan 0.000 0.304 128 I N 3.014 123.623 120.570 0.065 0.000 2.248 128 I HA -0.152 4.019 4.170 0.001 0.000 0.248 128 I C 2.755 179.008 176.117 0.228 0.000 1.107 128 I CA 2.363 63.759 61.300 0.160 0.000 1.373 128 I CB -0.396 37.661 38.000 0.094 0.000 1.055 128 I HN 0.593 nan 8.210 nan 0.000 0.418 129 D N 0.154 120.621 120.400 0.112 0.000 2.104 129 D HA -0.266 4.375 4.640 0.001 0.000 0.194 129 D C 1.879 178.435 176.300 0.427 0.000 0.994 129 D CA 1.877 56.023 54.000 0.244 0.000 0.830 129 D CB -0.991 39.884 40.800 0.124 0.000 0.959 129 D HN 0.488 nan 8.370 nan 0.000 0.452 130 H N 0.182 119.464 119.070 0.354 0.000 2.352 130 H HA 0.031 4.588 4.556 0.002 0.000 0.299 130 H C 2.382 177.817 175.328 0.178 0.000 1.097 130 H CA 0.911 57.160 56.048 0.335 0.000 1.311 130 H CB -0.018 29.995 29.762 0.418 0.000 1.377 130 H HN 0.072 nan 8.280 nan 0.000 0.504 131 L N -0.377 121.028 121.223 0.303 0.000 1.989 131 L HA -0.256 4.085 4.340 0.001 0.000 0.211 131 L C 1.914 178.772 176.870 -0.020 0.000 1.071 131 L CA 1.479 56.380 54.840 0.101 0.000 0.749 131 L CB -0.482 41.609 42.059 0.053 0.000 0.890 131 L HN 0.332 nan 8.230 nan 0.000 0.431 132 Y N -0.831 119.584 120.300 0.192 0.000 2.420 132 Y HA 0.002 4.553 4.550 0.002 0.000 0.292 132 Y C 2.518 178.533 175.900 0.192 0.000 1.119 132 Y CA 0.697 58.927 58.100 0.217 0.000 1.229 132 Y CB -0.379 38.252 38.460 0.285 0.000 1.026 132 Y HN 0.089 nan 8.280 nan 0.000 0.554 133 A N -0.328 122.603 122.820 0.184 0.000 1.873 133 A HA -0.141 4.180 4.320 0.001 0.000 0.215 133 A C 2.317 179.652 177.584 -0.415 0.000 1.186 133 A CA 1.934 53.822 52.037 -0.248 0.000 0.616 133 A CB -1.173 17.323 19.000 -0.840 0.000 0.823 133 A HN 0.206 nan 8.150 nan 0.000 0.442 134 V N 0.502 120.178 119.914 -0.397 0.000 2.407 134 V HA -0.289 3.832 4.120 0.001 0.000 0.248 134 V C 2.540 178.511 176.094 -0.204 0.000 1.055 134 V CA 2.422 64.545 62.300 -0.294 0.000 1.049 134 V CB -0.701 31.058 31.823 -0.108 0.000 0.662 134 V HN 0.710 nan 8.190 nan 0.000 0.455 135 K N -0.131 120.174 120.400 -0.158 0.000 2.009 135 K HA -0.214 4.107 4.320 0.001 0.000 0.210 135 K C 2.194 178.687 176.600 -0.179 0.000 1.049 135 K CA 2.219 58.420 56.287 -0.143 0.000 0.929 135 K CB -0.374 32.038 32.500 -0.146 0.000 0.714 135 K HN 0.472 nan 8.250 nan 0.000 0.440 136 T N 1.392 115.785 114.554 -0.268 0.000 2.777 136 T HA -0.056 4.295 4.350 0.001 0.000 0.266 136 T C 1.882 176.304 174.700 -0.462 0.000 1.040 136 T CA 1.430 63.255 62.100 -0.458 0.000 1.141 136 T CB -0.133 68.105 68.868 -1.050 0.000 0.868 136 T HN 0.193 nan 8.240 nan 0.000 0.444 137 I N 1.276 121.566 120.570 -0.466 0.000 2.226 137 I HA -0.177 3.994 4.170 0.001 0.000 0.245 137 I C 2.443 178.312 176.117 -0.413 0.000 1.100 137 I CA 1.407 62.418 61.300 -0.480 0.000 1.374 137 I CB -0.332 37.405 38.000 -0.437 0.000 1.057 137 I HN 0.237 nan 8.210 nan 0.000 0.413 138 D N 0.965 121.226 120.400 -0.232 0.000 2.097 138 D HA -0.227 4.414 4.640 0.001 0.000 0.195 138 D C 2.049 178.315 176.300 -0.057 0.000 0.989 138 D CA 1.590 55.532 54.000 -0.097 0.000 0.827 138 D CB 0.029 40.790 40.800 -0.064 0.000 0.966 138 D HN 0.297 nan 8.370 nan 0.000 0.456 139 E N -0.499 119.653 120.200 -0.080 0.000 2.085 139 E HA -0.168 4.183 4.350 0.001 0.000 0.194 139 E C 2.320 178.955 176.600 0.058 0.000 0.994 139 E CA 1.143 57.534 56.400 -0.014 0.000 0.801 139 E CB 0.018 29.703 29.700 -0.025 0.000 0.743 139 E HN 0.189 nan 8.360 nan 0.000 0.453 140 V N 0.639 120.537 119.914 -0.027 0.000 2.307 140 V HA -0.272 3.849 4.120 0.001 0.000 0.245 140 V C 1.915 178.093 176.094 0.140 0.000 1.045 140 V CA 2.077 64.396 62.300 0.031 0.000 1.024 140 V CB -0.625 31.044 31.823 -0.256 0.000 0.651 140 V HN 0.357 nan 8.190 nan 0.000 0.449 141 H N -0.382 118.706 119.070 0.030 0.000 2.353 141 H HA -0.122 4.435 4.556 0.001 0.000 0.300 141 H C 2.632 177.994 175.328 0.056 0.000 1.090 141 H CA 1.388 57.457 56.048 0.036 0.000 1.327 141 H CB 0.034 29.803 29.762 0.011 0.000 1.383 141 H HN 0.258 nan 8.280 nan 0.000 0.508 142 R N 0.436 121.039 120.500 0.171 0.000 2.127 142 R HA -0.067 4.274 4.340 0.001 0.000 0.238 142 R C 1.934 178.295 176.300 0.102 0.000 1.134 142 R CA 0.927 57.089 56.100 0.103 0.000 0.975 142 R CB 0.043 30.379 30.300 0.060 0.000 0.865 142 R HN 0.222 nan 8.270 nan 0.000 0.447 143 A N -0.111 122.802 122.820 0.155 0.000 2.327 143 A HA 0.270 4.591 4.320 0.001 0.000 0.228 143 A C 1.150 178.858 177.584 0.206 0.000 1.275 143 A CA 0.492 52.616 52.037 0.144 0.000 0.875 143 A CB -0.208 18.866 19.000 0.122 0.000 0.925 143 A HN 0.414 nan 8.150 nan 0.000 0.493 144 G N -1.273 107.643 108.800 0.194 0.000 2.179 144 G HA2 -0.088 3.873 3.960 0.001 0.000 0.257 144 G HA3 -0.088 3.873 3.960 0.001 0.000 0.257 144 G C 0.651 175.698 174.900 0.246 0.000 1.010 144 G CA 0.439 45.645 45.100 0.177 0.000 0.736 144 G HN 1.365 nan 8.290 nan 0.000 0.513 145 G N -0.799 108.200 108.800 0.331 0.000 2.477 145 G HA2 0.599 4.560 3.960 0.001 0.000 0.304 145 G HA3 0.599 4.560 3.960 0.001 0.000 0.304 145 G C -0.149 174.805 174.900 0.090 0.000 1.175 145 G CA -0.696 44.527 45.100 0.206 0.000 0.907 145 G HN 0.378 nan 8.290 nan 0.000 0.509 146 K N 0.781 121.156 120.400 -0.042 0.000 2.206 146 K HA 0.283 4.604 4.320 0.001 0.000 0.264 146 K C -0.882 175.666 176.600 -0.086 0.000 0.967 146 K CA -0.861 55.424 56.287 -0.004 0.000 0.844 146 K CB 2.225 34.716 32.500 -0.015 0.000 1.099 146 K HN 0.146 nan 8.250 nan 0.000 0.441 147 L N 5.171 126.388 121.223 -0.010 0.000 2.356 147 L HA 0.107 4.448 4.340 0.001 0.000 0.282 147 L C 0.775 177.646 176.870 0.002 0.000 1.132 147 L CA 0.314 55.133 54.840 -0.035 0.000 0.923 147 L CB 0.273 42.308 42.059 -0.040 0.000 1.278 147 L HN 0.607 nan 8.230 nan 0.000 0.436 148 K N 1.529 121.921 120.400 -0.013 0.000 2.167 148 K HA 0.049 4.370 4.320 0.001 0.000 0.203 148 K C 0.577 177.202 176.600 0.042 0.000 1.052 148 K CA 0.372 56.660 56.287 0.002 0.000 0.956 148 K CB 0.385 32.880 32.500 -0.008 0.000 0.735 148 K HN 0.466 nan 8.250 nan 0.000 0.451 149 S N -0.076 115.672 115.700 0.080 0.000 2.575 149 S HA 0.472 4.943 4.470 0.001 0.000 0.278 149 S C -1.885 172.826 174.600 0.185 0.000 1.139 149 S CA -0.773 57.495 58.200 0.115 0.000 0.954 149 S CB 0.589 63.840 63.200 0.086 0.000 1.054 149 S HN 0.098 nan 8.310 nan 0.000 0.483 150 F N 6.151 126.094 119.950 -0.012 0.000 2.460 150 F HA 0.682 5.210 4.527 0.002 0.000 0.341 150 F C -1.554 174.160 175.800 -0.143 0.000 1.130 150 F CA -0.845 57.091 58.000 -0.107 0.000 0.962 150 F CB 0.830 39.791 39.000 -0.064 0.000 1.171 150 F HN 0.492 nan 8.300 nan 0.000 0.436 151 L N 4.934 125.714 121.223 -0.739 0.000 2.346 151 L HA 0.651 4.992 4.340 0.001 0.000 0.276 151 L C -0.497 175.759 176.870 -1.022 0.000 1.006 151 L CA -0.849 53.584 54.840 -0.678 0.000 0.817 151 L CB 2.071 44.036 42.059 -0.156 0.000 1.272 151 L HN 0.601 nan 8.230 nan 0.000 0.421 152 S N 1.941 116.985 115.700 -1.093 0.000 2.668 152 S HA 0.663 5.134 4.470 0.001 0.000 0.277 152 S C -1.694 172.325 174.600 -0.970 0.000 1.170 152 S CA -0.341 57.352 58.200 -0.845 0.000 0.994 152 S CB 0.729 63.487 63.200 -0.735 0.000 1.051 152 S HN 0.386 nan 8.310 nan 0.000 0.484 153 Y N 1.833 121.813 120.300 -0.534 0.000 2.442 153 Y HA 0.716 5.267 4.550 0.002 0.000 0.344 153 Y C 0.054 175.632 175.900 -0.536 0.000 0.976 153 Y CA -0.745 56.998 58.100 -0.596 0.000 1.040 153 Y CB 1.950 39.900 38.460 -0.850 0.000 1.228 153 Y HN 0.772 nan 8.280 nan 0.000 0.451 154 C N 1.882 120.967 119.300 -0.359 0.000 2.880 154 C HA 0.964 5.425 4.460 0.001 0.000 0.320 154 C C -0.352 174.407 174.990 -0.385 0.000 1.176 154 C CA -0.156 58.635 59.018 -0.378 0.000 1.390 154 C CB 0.763 28.321 27.740 -0.304 0.000 1.846 154 C HN 1.068 nan 8.230 nan 0.000 0.478 155 G N 2.068 110.618 108.800 -0.416 0.000 2.733 155 G HA2 0.661 4.622 3.960 0.001 0.000 0.297 155 G HA3 0.661 4.622 3.960 0.001 0.000 0.297 155 G C -0.803 173.897 174.900 -0.333 0.000 1.422 155 G CA -0.010 44.868 45.100 -0.369 0.000 0.942 155 G HN 1.327 nan 8.290 nan 0.000 0.510 156 G N 0.082 108.733 108.800 -0.250 0.000 2.384 156 G HA2 0.626 4.586 3.960 0.001 0.000 0.316 156 G HA3 0.626 4.586 3.960 0.001 0.000 0.316 156 G C -0.571 174.147 174.900 -0.303 0.000 1.160 156 G CA -0.330 44.620 45.100 -0.249 0.000 0.936 156 G HN 0.583 nan 8.290 nan 0.000 0.455 157 L N 2.703 123.737 121.223 -0.316 0.000 2.359 157 L HA 0.531 4.872 4.340 0.001 0.000 0.256 157 L C -2.331 174.465 176.870 -0.124 0.000 1.026 157 L CA -2.568 52.060 54.840 -0.353 0.000 0.828 157 L CB 3.235 44.970 42.059 -0.540 0.000 1.406 157 L HN 0.270 nan 8.230 nan 0.000 0.413 158 P HA 0.084 nan 4.420 nan 0.000 0.269 158 P C -0.679 176.796 177.300 0.292 0.000 1.209 158 P CA -0.304 62.908 63.100 0.186 0.000 0.776 158 P CB 0.499 32.249 31.700 0.084 0.000 0.876 159 A N 5.015 128.021 122.820 0.309 0.000 2.555 159 A HA 0.099 4.420 4.320 0.001 0.000 0.233 159 A C -1.144 176.608 177.584 0.280 0.000 1.060 159 A CA -0.415 51.869 52.037 0.411 0.000 0.759 159 A CB -1.242 17.963 19.000 0.342 0.000 0.995 159 A HN 0.431 nan 8.150 nan 0.000 0.506 160 P HA -0.218 nan 4.420 nan 0.000 0.216 160 P C 1.318 178.584 177.300 -0.057 0.000 1.150 160 P CA 1.677 64.767 63.100 -0.016 0.000 0.843 160 P CB 0.042 31.714 31.700 -0.046 0.000 0.787 161 E N -0.342 119.852 120.200 -0.011 0.000 2.268 161 E HA -0.173 4.178 4.350 0.001 0.000 0.195 161 E C 0.397 176.990 176.600 -0.011 0.000 0.995 161 E CA 1.226 57.607 56.400 -0.031 0.000 0.836 161 E CB -0.865 28.814 29.700 -0.036 0.000 0.763 161 E HN 0.273 nan 8.360 nan 0.000 0.491 162 D N 1.054 121.470 120.400 0.028 0.000 2.368 162 D HA 0.024 4.665 4.640 0.001 0.000 0.218 162 D C 0.887 177.189 176.300 0.003 0.000 1.112 162 D CA 0.443 54.465 54.000 0.038 0.000 0.834 162 D CB 0.578 41.441 40.800 0.105 0.000 0.953 162 D HN 0.239 nan 8.370 nan 0.000 0.505 163 S N -0.369 115.317 115.700 -0.024 0.000 2.605 163 S HA -0.035 4.436 4.470 0.001 0.000 0.217 163 S C 0.692 175.224 174.600 -0.112 0.000 0.958 163 S CA -0.439 57.735 58.200 -0.043 0.000 0.919 163 S CB 0.095 63.247 63.200 -0.080 0.000 0.780 163 S HN -0.146 nan 8.310 nan 0.000 0.507 164 D N 3.596 123.926 120.400 -0.117 0.000 2.600 164 D HA 0.244 4.885 4.640 0.001 0.000 0.226 164 D C -0.082 176.055 176.300 -0.272 0.000 1.119 164 D CA -0.115 53.785 54.000 -0.166 0.000 1.051 164 D CB -0.686 40.050 40.800 -0.107 0.000 1.106 164 D HN 0.699 nan 8.370 nan 0.000 0.491 165 N N -0.250 118.223 118.700 -0.379 0.000 2.697 165 N HA 0.466 5.207 4.740 0.001 0.000 0.272 165 N C -2.462 172.640 175.510 -0.680 0.000 1.381 165 N CA -1.538 51.076 53.050 -0.726 0.000 0.797 165 N CB 0.743 38.883 38.487 -0.578 0.000 1.523 165 N HN -0.268 nan 8.380 nan 0.000 0.518 166 P HA 0.067 nan 4.420 nan 0.000 0.225 166 P C 0.599 177.412 177.300 -0.811 0.000 1.148 166 P CA 1.016 63.603 63.100 -0.855 0.000 0.779 166 P CB 0.275 31.354 31.700 -1.034 0.000 0.780 167 L N -3.037 117.896 121.223 -0.484 0.000 2.664 167 L HA 0.308 4.649 4.340 0.001 0.000 0.233 167 L C 1.154 178.116 176.870 0.154 0.000 1.113 167 L CA 0.274 55.025 54.840 -0.148 0.000 0.896 167 L CB -0.563 41.516 42.059 0.032 0.000 1.163 167 L HN 0.027 nan 8.230 nan 0.000 0.497 168 G N 0.627 109.440 108.800 0.020 0.000 2.356 168 G HA2 -0.347 3.614 3.960 0.001 0.000 0.296 168 G HA3 -0.347 3.614 3.960 0.001 0.000 0.296 168 G C -0.363 174.659 174.900 0.205 0.000 1.022 168 G CA 0.452 45.646 45.100 0.157 0.000 0.961 168 G HN 0.381 nan 8.290 nan 0.000 0.510 169 Y N -0.868 119.366 120.300 -0.111 0.000 2.479 169 Y HA 0.568 5.119 4.550 0.001 0.000 0.338 169 Y C -0.479 175.110 175.900 -0.518 0.000 1.055 169 Y CA -1.200 56.738 58.100 -0.270 0.000 1.023 169 Y CB 1.437 39.783 38.460 -0.191 0.000 1.287 169 Y HN 0.085 nan 8.280 nan 0.000 0.447 170 K N 5.264 125.071 120.400 -0.988 0.000 2.316 170 K HA 0.451 4.772 4.320 0.001 0.000 0.251 170 K C -1.800 174.305 176.600 -0.825 0.000 0.934 170 K CA -0.819 54.929 56.287 -0.900 0.000 0.802 170 K CB 2.139 33.860 32.500 -1.299 0.000 1.171 170 K HN 0.412 nan 8.250 nan 0.000 0.426 171 F N 0.958 120.887 119.950 -0.035 0.000 2.404 171 F HA 0.202 4.730 4.527 0.001 0.000 0.339 171 F C 0.841 176.613 175.800 -0.045 0.000 1.105 171 F CA -0.559 57.502 58.000 0.101 0.000 1.087 171 F CB 1.643 40.781 39.000 0.229 0.000 1.143 171 F HN 0.443 nan 8.300 nan 0.000 0.491 172 S N 0.759 116.450 115.700 -0.015 0.000 2.359 172 S HA 0.270 4.741 4.470 0.001 0.000 0.148 172 S C -0.818 173.482 174.600 -0.500 0.000 1.610 172 S CA -0.708 57.048 58.200 -0.740 0.000 1.274 172 S CB -0.702 62.033 63.200 -0.774 0.000 1.380 172 S HN 0.812 nan 8.310 nan 0.000 0.380 173 W N 1.142 122.594 121.300 0.253 0.000 2.520 173 W HA 0.340 5.001 4.660 0.001 0.000 0.272 173 W C 0.832 177.486 176.519 0.225 0.000 0.984 173 W CA -0.054 57.443 57.345 0.253 0.000 1.314 173 W CB 0.222 29.794 29.460 0.187 0.000 0.945 173 W HN 0.578 nan 8.180 nan 0.000 0.596 174 S N 0.316 116.233 115.700 0.361 0.000 2.578 174 S HA 0.452 4.922 4.470 0.001 0.000 0.283 174 S C 0.833 175.494 174.600 0.100 0.000 1.195 174 S CA 0.089 58.399 58.200 0.182 0.000 1.050 174 S CB 1.823 65.117 63.200 0.155 0.000 1.012 174 S HN 0.090 nan 8.310 nan 0.000 0.511 175 S N 1.815 117.397 115.700 -0.198 0.000 2.526 175 S HA 0.174 4.645 4.470 0.001 0.000 0.220 175 S C 1.623 176.161 174.600 -0.102 0.000 1.017 175 S CA -0.374 57.572 58.200 -0.424 0.000 0.930 175 S CB -0.368 62.100 63.200 -1.220 0.000 0.856 175 S HN 0.758 nan 8.310 nan 0.000 0.497 176 R N 1.533 122.003 120.500 -0.050 0.000 2.080 176 R HA -0.069 4.272 4.340 0.001 0.000 0.236 176 R C 2.380 178.698 176.300 0.031 0.000 1.137 176 R CA 1.939 58.031 56.100 -0.014 0.000 0.943 176 R CB -1.141 29.155 30.300 -0.005 0.000 0.846 176 R HN 0.526 nan 8.270 nan 0.000 0.431 177 G N -0.154 108.685 108.800 0.065 0.000 2.418 177 G HA2 -0.213 3.748 3.960 0.001 0.000 0.217 177 G HA3 -0.213 3.748 3.960 0.001 0.000 0.217 177 G C 1.436 176.398 174.900 0.104 0.000 1.158 177 G CA 0.868 46.019 45.100 0.084 0.000 0.771 177 G HN 0.246 nan 8.290 nan 0.000 0.545 178 V N 0.380 120.377 119.914 0.138 0.000 2.343 178 V HA -0.122 3.999 4.120 0.001 0.000 0.247 178 V C 2.757 178.958 176.094 0.179 0.000 1.051 178 V CA 1.443 63.831 62.300 0.147 0.000 1.036 178 V CB -0.364 31.551 31.823 0.155 0.000 0.654 178 V HN 0.286 nan 8.190 nan 0.000 0.451 179 L N -0.796 120.501 121.223 0.123 0.000 2.056 179 L HA -0.045 4.296 4.340 0.001 0.000 0.207 179 L C 2.037 178.920 176.870 0.023 0.000 1.078 179 L CA 1.813 56.688 54.840 0.059 0.000 0.749 179 L CB -0.460 41.607 42.059 0.014 0.000 0.901 179 L HN 0.224 nan 8.230 nan 0.000 0.433 180 L N -1.522 119.717 121.223 0.026 0.000 2.492 180 L HA 0.031 4.372 4.340 0.001 0.000 0.223 180 L C 2.431 179.302 176.870 0.001 0.000 1.132 180 L CA 0.513 55.357 54.840 0.006 0.000 0.850 180 L CB -0.635 41.430 42.059 0.010 0.000 0.966 180 L HN 0.229 nan 8.230 nan 0.000 0.454 181 A N 0.459 123.293 122.820 0.022 0.000 1.978 181 A HA -0.169 4.152 4.320 0.001 0.000 0.220 181 A C 2.079 179.572 177.584 -0.152 0.000 1.170 181 A CA 1.395 53.441 52.037 0.015 0.000 0.636 181 A CB -0.519 18.556 19.000 0.125 0.000 0.810 181 A HN 0.419 nan 8.150 nan 0.000 0.448 182 L N -0.962 120.128 121.223 -0.222 0.000 2.599 182 L HA 0.054 4.395 4.340 0.001 0.000 0.230 182 L C 1.472 178.265 176.870 -0.129 0.000 1.141 182 L CA 0.072 54.737 54.840 -0.291 0.000 0.877 182 L CB -0.012 41.898 42.059 -0.248 0.000 1.009 182 L HN 0.198 nan 8.230 nan 0.000 0.447 183 R N -0.669 119.786 120.500 -0.074 0.000 2.546 183 R HA 0.238 4.579 4.340 0.001 0.000 0.320 183 R C -0.272 176.019 176.300 -0.015 0.000 1.021 183 R CA -0.137 55.941 56.100 -0.038 0.000 1.088 183 R CB -0.092 30.190 30.300 -0.029 0.000 1.278 183 R HN 0.189 nan 8.270 nan 0.000 0.557 184 N N 0.865 119.561 118.700 -0.006 0.000 2.476 184 N HA 0.116 4.857 4.740 0.001 0.000 0.275 184 N C 0.193 175.721 175.510 0.030 0.000 1.190 184 N CA -0.125 52.937 53.050 0.020 0.000 0.977 184 N CB 1.213 39.728 38.487 0.046 0.000 1.200 184 N HN 0.062 nan 8.380 nan 0.000 0.515 185 S N -0.535 115.183 115.700 0.029 0.000 2.645 185 S HA 0.809 5.280 4.470 0.001 0.000 0.266 185 S C -0.378 174.260 174.600 0.064 0.000 1.258 185 S CA -0.735 57.484 58.200 0.032 0.000 0.990 185 S CB 1.192 64.396 63.200 0.007 0.000 0.967 185 S HN 0.663 nan 8.310 nan 0.000 0.556 186 A N 0.602 123.470 122.820 0.080 0.000 2.486 186 A HA 0.759 5.080 4.320 0.001 0.000 0.300 186 A C -0.824 176.809 177.584 0.081 0.000 1.048 186 A CA -0.875 51.245 52.037 0.137 0.000 0.696 186 A CB 1.496 20.645 19.000 0.247 0.000 1.278 186 A HN 0.914 nan 8.150 nan 0.000 0.405 187 K N 1.523 121.962 120.400 0.065 0.000 2.443 187 K HA 0.731 5.051 4.320 0.001 0.000 0.252 187 K C -1.658 174.943 176.600 0.001 0.000 0.933 187 K CA -0.528 55.692 56.287 -0.113 0.000 0.792 187 K CB 1.448 33.864 32.500 -0.139 0.000 1.185 187 K HN 0.953 nan 8.250 nan 0.000 0.425 188 Y N -0.345 119.901 120.300 -0.090 0.000 2.725 188 Y HA 0.557 5.108 4.550 0.001 0.000 0.333 188 Y C -1.813 174.023 175.900 -0.106 0.000 1.242 188 Y CA -1.560 56.530 58.100 -0.017 0.000 1.059 188 Y CB 0.639 39.130 38.460 0.052 0.000 1.306 188 Y HN 0.434 nan 8.280 nan 0.000 0.454 189 W N 1.642 123.082 121.300 0.233 0.000 2.390 189 W HA 0.700 5.360 4.660 0.001 0.000 0.312 189 W C -0.548 176.127 176.519 0.260 0.000 1.123 189 W CA -0.237 57.202 57.345 0.157 0.000 1.202 189 W CB 1.914 31.447 29.460 0.122 0.000 1.251 189 W HN 0.502 nan 8.180 nan 0.000 0.511 190 K N 2.912 123.570 120.400 0.430 0.000 2.565 190 K HA 0.214 4.535 4.320 0.001 0.000 0.249 190 K C -0.647 176.108 176.600 0.258 0.000 0.958 190 K CA -0.352 56.138 56.287 0.339 0.000 0.806 190 K CB 0.921 33.631 32.500 0.351 0.000 1.194 190 K HN 0.436 nan 8.250 nan 0.000 0.434 191 D N 3.754 124.282 120.400 0.214 0.000 2.751 191 D HA -0.194 4.447 4.640 0.001 0.000 0.233 191 D C 0.579 176.986 176.300 0.178 0.000 1.149 191 D CA 2.118 56.214 54.000 0.160 0.000 0.682 191 D CB -1.199 39.676 40.800 0.125 0.000 1.068 191 D HN 1.094 nan 8.370 nan 0.000 0.429 192 G N -0.957 107.996 108.800 0.255 0.000 2.141 192 G HA2 -0.337 3.624 3.960 0.001 0.000 0.242 192 G HA3 -0.337 3.624 3.960 0.001 0.000 0.242 192 G C 0.237 175.392 174.900 0.425 0.000 0.982 192 G CA 0.666 45.930 45.100 0.272 0.000 0.662 192 G HN 0.527 nan 8.290 nan 0.000 0.527 193 K N -0.706 119.929 120.400 0.391 0.000 2.482 193 K HA 0.687 5.008 4.320 0.001 0.000 0.257 193 K C -0.004 176.501 176.600 -0.158 0.000 0.969 193 K CA -1.081 55.294 56.287 0.146 0.000 0.842 193 K CB 2.038 34.563 32.500 0.042 0.000 1.359 193 K HN 0.101 nan 8.250 nan 0.000 0.441 194 I N 2.070 122.279 120.570 -0.602 0.000 2.519 194 I HA 0.079 4.250 4.170 0.001 0.000 0.287 194 I C -0.032 175.793 176.117 -0.486 0.000 1.047 194 I CA 0.224 61.050 61.300 -0.791 0.000 1.381 194 I CB 0.817 38.258 38.000 -0.931 0.000 1.417 194 I HN 0.422 nan 8.210 nan 0.000 0.540 195 E N 4.051 123.882 120.200 -0.614 0.000 2.222 195 E HA 0.429 4.780 4.350 0.001 0.000 0.267 195 E C -1.009 175.169 176.600 -0.703 0.000 0.884 195 E CA -0.725 55.327 56.400 -0.581 0.000 0.764 195 E CB 2.306 31.661 29.700 -0.575 0.000 1.169 195 E HN 0.590 nan 8.360 nan 0.000 0.413 196 T N -1.482 112.838 114.554 -0.389 0.000 2.863 196 T HA 0.594 4.945 4.350 0.001 0.000 0.285 196 T C -0.390 174.234 174.700 -0.126 0.000 1.009 196 T CA -0.764 61.179 62.100 -0.262 0.000 0.989 196 T CB 1.370 70.127 68.868 -0.186 0.000 1.004 196 T HN 0.121 nan 8.240 nan 0.000 0.455 197 V N 2.965 122.859 119.914 -0.033 0.000 2.487 197 V HA 0.586 4.707 4.120 0.001 0.000 0.298 197 V C 0.703 176.808 176.094 0.020 0.000 1.028 197 V CA -0.901 61.419 62.300 0.033 0.000 0.860 197 V CB 1.676 33.574 31.823 0.124 0.000 0.991 197 V HN 1.237 nan 8.190 nan 0.000 0.427 198 S N 3.340 119.044 115.700 0.007 0.000 2.600 198 S HA 0.175 4.646 4.470 0.001 0.000 0.265 198 S C 1.385 175.991 174.600 0.009 0.000 1.325 198 S CA 0.167 58.368 58.200 0.001 0.000 1.002 198 S CB 1.174 64.370 63.200 -0.007 0.000 0.921 198 S HN 0.618 nan 8.310 nan 0.000 0.554 199 S N 1.259 116.960 115.700 0.002 0.000 2.372 199 S HA -0.179 4.292 4.470 0.001 0.000 0.227 199 S C 1.786 176.382 174.600 -0.006 0.000 1.044 199 S CA 2.078 60.277 58.200 -0.001 0.000 1.050 199 S CB -0.762 62.435 63.200 -0.006 0.000 0.901 199 S HN 0.850 nan 8.310 nan 0.000 0.447 200 E N 0.872 121.068 120.200 -0.007 0.000 2.153 200 E HA -0.083 4.268 4.350 0.001 0.000 0.194 200 E C 1.258 177.855 176.600 -0.004 0.000 0.988 200 E CA 1.107 57.501 56.400 -0.010 0.000 0.811 200 E CB -0.082 29.612 29.700 -0.011 0.000 0.746 200 E HN 0.380 nan 8.360 nan 0.000 0.466 201 D N -0.755 119.648 120.400 0.006 0.000 2.360 201 D HA 0.025 4.666 4.640 0.001 0.000 0.210 201 D C 1.484 177.803 176.300 0.033 0.000 1.047 201 D CA -0.069 53.942 54.000 0.017 0.000 0.854 201 D CB 0.211 41.023 40.800 0.021 0.000 0.936 201 D HN 0.056 nan 8.370 nan 0.000 0.514 202 L N 0.703 121.943 121.223 0.028 0.000 2.046 202 L HA -0.128 4.213 4.340 0.001 0.000 0.208 202 L C 2.121 179.009 176.870 0.030 0.000 1.077 202 L CA 1.448 56.314 54.840 0.042 0.000 0.747 202 L CB -0.506 41.564 42.059 0.019 0.000 0.896 202 L HN -0.047 nan 8.230 nan 0.000 0.432 203 M N -0.105 119.496 119.600 0.001 0.000 2.108 203 M HA -0.202 4.279 4.480 0.001 0.000 0.257 203 M C 2.074 178.396 176.300 0.037 0.000 1.071 203 M CA 2.241 57.542 55.300 0.002 0.000 1.093 203 M CB -0.791 31.803 32.600 -0.010 0.000 1.345 203 M HN 0.300 nan 8.290 nan 0.000 0.403 204 A N -1.436 121.407 122.820 0.039 0.000 2.119 204 A HA -0.055 4.266 4.320 0.001 0.000 0.217 204 A C 2.136 179.761 177.584 0.068 0.000 1.153 204 A CA 1.686 53.752 52.037 0.049 0.000 0.692 204 A CB -1.380 17.643 19.000 0.039 0.000 0.799 204 A HN 0.717 nan 8.150 nan 0.000 0.458 205 T N -2.026 112.577 114.554 0.082 0.000 3.023 205 T HA 0.341 4.692 4.350 0.001 0.000 0.266 205 T C 0.989 175.756 174.700 0.111 0.000 1.093 205 T CA 0.609 62.770 62.100 0.101 0.000 1.129 205 T CB -0.640 68.302 68.868 0.125 0.000 0.899 205 T HN 0.665 nan 8.240 nan 0.000 0.491 206 A N 2.310 125.205 122.820 0.125 0.000 2.540 206 A HA 0.482 4.803 4.320 0.001 0.000 0.239 206 A C 0.353 178.010 177.584 0.122 0.000 1.061 206 A CA -0.249 51.881 52.037 0.156 0.000 0.758 206 A CB -0.118 18.992 19.000 0.183 0.000 0.991 206 A HN 0.845 nan 8.150 nan 0.000 0.502 207 K N 1.647 122.114 120.400 0.112 0.000 2.556 207 K HA 0.637 4.957 4.320 0.001 0.000 0.274 207 K C -3.431 173.231 176.600 0.103 0.000 0.966 207 K CA -2.045 54.300 56.287 0.096 0.000 0.865 207 K CB 1.264 33.811 32.500 0.078 0.000 1.444 207 K HN 0.255 nan 8.250 nan 0.000 0.433 208 P HA -0.045 nan 4.420 nan 0.000 0.266 208 P C -1.630 175.757 177.300 0.145 0.000 1.195 208 P CA 0.150 63.328 63.100 0.130 0.000 0.768 208 P CB 0.055 31.820 31.700 0.109 0.000 0.838 209 Y N 3.669 123.975 120.300 0.010 0.000 2.349 209 Y HA 0.445 4.996 4.550 0.002 0.000 0.324 209 Y C -1.197 174.744 175.900 0.068 0.000 1.005 209 Y CA -1.320 56.735 58.100 -0.074 0.000 1.240 209 Y CB 0.484 38.730 38.460 -0.358 0.000 1.117 209 Y HN 0.197 nan 8.280 nan 0.000 0.463 210 F N 7.619 127.309 119.950 -0.433 0.000 2.445 210 F HA 0.384 4.912 4.527 0.001 0.000 0.359 210 F C -0.122 175.518 175.800 -0.266 0.000 1.101 210 F CA 0.194 58.062 58.000 -0.220 0.000 1.177 210 F CB 0.491 39.388 39.000 -0.171 0.000 1.110 210 F HN 0.589 nan 8.300 nan 0.000 0.522 211 I N 4.240 124.434 120.570 -0.626 0.000 3.523 211 I HA 0.052 4.223 4.170 0.001 0.000 0.244 211 I C -0.768 175.044 176.117 -0.508 0.000 1.110 211 I CA -0.225 60.809 61.300 -0.445 0.000 1.517 211 I CB 0.186 38.038 38.000 -0.246 0.000 1.505 211 I HN 0.277 nan 8.210 nan 0.000 0.460 212 Y N 0.502 120.479 120.300 -0.538 0.000 2.536 212 Y HA 0.359 4.910 4.550 0.002 0.000 0.347 212 Y C -1.854 173.767 175.900 -0.465 0.000 1.000 212 Y CA -3.355 54.510 58.100 -0.391 0.000 1.051 212 Y CB -0.086 38.373 38.460 -0.003 0.000 1.259 212 Y HN -0.138 nan 8.280 nan 0.000 0.468 213 P HA -0.142 nan 4.420 nan 0.000 0.216 213 P C 1.460 178.743 177.300 -0.029 0.000 1.150 213 P CA 2.328 65.512 63.100 0.141 0.000 0.843 213 P CB 0.215 32.009 31.700 0.157 0.000 0.787 214 G N -2.705 106.002 108.800 -0.154 0.000 2.443 214 G HA2 -0.148 3.813 3.960 0.001 0.000 0.219 214 G HA3 -0.148 3.813 3.960 0.001 0.000 0.219 214 G C 0.002 174.642 174.900 -0.434 0.000 1.131 214 G CA 0.411 45.310 45.100 -0.335 0.000 0.775 214 G HN 0.237 nan 8.290 nan 0.000 0.547 215 Y N -0.287 119.855 120.300 -0.263 0.000 2.361 215 Y HA 0.593 5.144 4.550 0.002 0.000 0.332 215 Y C 0.357 175.945 175.900 -0.519 0.000 1.101 215 Y CA -1.333 56.439 58.100 -0.548 0.000 1.137 215 Y CB 1.973 39.779 38.460 -1.091 0.000 1.207 215 Y HN 0.040 nan 8.280 nan 0.000 0.463 216 A N 4.341 126.986 122.820 -0.291 0.000 2.838 216 A HA 0.575 4.896 4.320 0.001 0.000 0.337 216 A C -1.331 176.255 177.584 0.003 0.000 1.383 216 A CA -0.371 51.592 52.037 -0.123 0.000 0.985 216 A CB -0.983 17.973 19.000 -0.075 0.000 1.157 216 A HN 0.504 nan 8.150 nan 0.000 0.497 217 F N 1.082 121.134 119.950 0.170 0.000 2.397 217 F HA 0.543 5.071 4.527 0.002 0.000 0.331 217 F C 0.609 176.456 175.800 0.078 0.000 1.090 217 F CA -0.787 57.275 58.000 0.102 0.000 1.065 217 F CB 1.854 40.847 39.000 -0.012 0.000 1.184 217 F HN 0.382 nan 8.300 nan 0.000 0.499 218 V N -0.178 119.893 119.914 0.262 0.000 3.019 218 V HA 0.888 5.009 4.120 0.001 0.000 0.317 218 V C -0.531 175.588 176.094 0.042 0.000 1.094 218 V CA -1.286 61.111 62.300 0.162 0.000 1.000 218 V CB 1.331 33.263 31.823 0.182 0.000 1.060 218 V HN 1.075 nan 8.190 nan 0.000 0.443 219 C N 2.120 121.409 119.300 -0.018 0.000 2.994 219 C HA 1.010 5.471 4.460 0.001 0.000 0.304 219 C C -0.912 174.091 174.990 0.023 0.000 1.273 219 C CA -0.706 58.207 59.018 -0.176 0.000 1.537 219 C CB 0.776 28.145 27.740 -0.619 0.000 2.001 219 C HN 1.527 nan 8.230 nan 0.000 0.471 220 Y N -1.023 119.268 120.300 -0.016 0.000 2.562 220 Y HA 0.918 5.468 4.550 0.001 0.000 0.345 220 Y C -3.075 172.840 175.900 0.025 0.000 1.045 220 Y CA -2.954 55.157 58.100 0.018 0.000 1.028 220 Y CB 0.810 39.291 38.460 0.036 0.000 1.297 220 Y HN 0.615 nan 8.280 nan 0.000 0.463 221 P HA 0.156 nan 4.420 nan 0.000 0.275 221 P C -0.769 176.586 177.300 0.092 0.000 1.228 221 P CA -0.124 62.970 63.100 -0.011 0.000 0.786 221 P CB 1.052 32.703 31.700 -0.082 0.000 0.927 222 N N 1.560 120.262 118.700 0.003 0.000 2.327 222 N HA 0.152 4.893 4.740 0.001 0.000 0.257 222 N C 1.645 177.219 175.510 0.106 0.000 1.281 222 N CA -0.336 52.750 53.050 0.061 0.000 0.942 222 N CB 0.208 38.703 38.487 0.014 0.000 1.199 222 N HN 0.319 nan 8.380 nan 0.000 0.532 223 R N -0.369 120.181 120.500 0.084 0.000 2.083 223 R HA -0.118 4.222 4.340 0.001 0.000 0.237 223 R C -0.302 176.024 176.300 0.044 0.000 1.137 223 R CA 1.385 57.521 56.100 0.060 0.000 0.951 223 R CB -0.091 30.225 30.300 0.027 0.000 0.851 223 R HN 0.604 nan 8.270 nan 0.000 0.434 224 D N -1.546 118.871 120.400 0.028 0.000 2.602 224 D HA 0.150 4.791 4.640 0.001 0.000 0.245 224 D C -0.517 175.813 176.300 0.049 0.000 1.325 224 D CA -0.214 53.793 54.000 0.011 0.000 0.952 224 D CB 1.710 42.472 40.800 -0.063 0.000 1.317 224 D HN -0.218 nan 8.370 nan 0.000 0.577 225 S N 1.192 116.985 115.700 0.156 0.000 2.524 225 S HA -0.035 4.436 4.470 0.001 0.000 0.216 225 S C 1.937 176.713 174.600 0.294 0.000 0.987 225 S CA 0.673 59.064 58.200 0.318 0.000 0.909 225 S CB 0.137 63.547 63.200 0.349 0.000 0.781 225 S HN 0.757 nan 8.310 nan 0.000 0.521 226 T N 1.123 115.772 114.554 0.158 0.000 2.962 226 T HA 0.083 4.434 4.350 0.001 0.000 0.270 226 T C 1.602 176.353 174.700 0.085 0.000 1.088 226 T CA 0.638 62.874 62.100 0.227 0.000 1.127 226 T CB -0.607 68.328 68.868 0.112 0.000 0.883 226 T HN 0.310 nan 8.240 nan 0.000 0.493 227 L N -0.812 120.318 121.223 -0.155 0.000 2.265 227 L HA 0.088 4.429 4.340 0.001 0.000 0.215 227 L C 2.108 178.719 176.870 -0.431 0.000 1.117 227 L CA 0.975 55.612 54.840 -0.338 0.000 0.782 227 L CB -0.705 41.050 42.059 -0.506 0.000 0.914 227 L HN 0.204 nan 8.230 nan 0.000 0.441 228 F N 0.160 120.029 119.950 -0.135 0.000 2.502 228 F HA -0.090 4.439 4.527 0.002 0.000 0.298 228 F C 2.422 178.064 175.800 -0.264 0.000 1.111 228 F CA 0.770 58.574 58.000 -0.326 0.000 1.445 228 F CB -0.454 38.419 39.000 -0.211 0.000 1.081 228 F HN -0.070 nan 8.300 nan 0.000 0.558 229 K N 0.289 120.694 120.400 0.009 0.000 2.002 229 K HA -0.181 4.140 4.320 0.001 0.000 0.209 229 K C 1.594 178.115 176.600 -0.131 0.000 1.048 229 K CA 1.867 58.110 56.287 -0.074 0.000 0.930 229 K CB -0.312 32.124 32.500 -0.108 0.000 0.714 229 K HN 0.149 nan 8.250 nan 0.000 0.438 230 D N 0.748 121.068 120.400 -0.134 0.000 2.149 230 D HA -0.115 4.525 4.640 0.001 0.000 0.201 230 D C 1.855 178.072 176.300 -0.138 0.000 0.972 230 D CA 0.574 54.498 54.000 -0.127 0.000 0.835 230 D CB -0.164 40.574 40.800 -0.103 0.000 0.966 230 D HN -0.011 nan 8.370 nan 0.000 0.476 231 L N -0.137 120.927 121.223 -0.266 0.000 2.046 231 L HA -0.182 4.159 4.340 0.001 0.000 0.208 231 L C 1.343 178.055 176.870 -0.264 0.000 1.077 231 L CA 1.616 56.202 54.840 -0.424 0.000 0.747 231 L CB -0.335 41.325 42.059 -0.664 0.000 0.896 231 L HN 0.064 nan 8.230 nan 0.000 0.432 232 Y N -2.054 118.186 120.300 -0.099 0.000 2.458 232 Y HA 0.236 4.787 4.550 0.002 0.000 0.256 232 Y C 0.491 176.405 175.900 0.023 0.000 1.159 232 Y CA -0.724 57.324 58.100 -0.088 0.000 1.261 232 Y CB -1.133 37.219 38.460 -0.180 0.000 1.119 232 Y HN 0.319 nan 8.280 nan 0.000 0.524 233 H N 0.856 119.959 119.070 0.056 0.000 2.680 233 H HA -0.160 4.397 4.556 0.001 0.000 0.328 233 H C -0.168 175.224 175.328 0.108 0.000 1.139 233 H CA 0.516 56.591 56.048 0.044 0.000 1.124 233 H CB -1.235 28.548 29.762 0.036 0.000 1.584 233 H HN 0.439 nan 8.280 nan 0.000 0.410 234 I N -0.068 120.481 120.570 -0.036 0.000 2.934 234 I HA 0.308 4.479 4.170 0.001 0.000 0.312 234 I C -1.959 174.061 176.117 -0.163 0.000 1.342 234 I CA -1.965 59.331 61.300 -0.007 0.000 0.946 234 I CB 1.256 39.264 38.000 0.014 0.000 2.034 234 I HN 0.002 nan 8.210 nan 0.000 0.604 235 P HA -0.203 nan 4.420 nan 0.000 0.222 235 P C 1.176 178.329 177.300 -0.244 0.000 1.147 235 P CA 1.435 64.358 63.100 -0.294 0.000 0.790 235 P CB 0.148 31.662 31.700 -0.309 0.000 0.780 236 E N 0.316 120.423 120.200 -0.154 0.000 2.481 236 E HA 0.042 4.393 4.350 0.001 0.000 0.195 236 E C 0.574 177.098 176.600 -0.127 0.000 1.047 236 E CA -0.031 56.299 56.400 -0.118 0.000 0.867 236 E CB -0.680 28.989 29.700 -0.051 0.000 0.858 236 E HN 0.049 nan 8.360 nan 0.000 0.513 237 A N 1.549 124.273 122.820 -0.159 0.000 2.454 237 A HA 0.104 4.425 4.320 0.001 0.000 0.260 237 A C 0.744 178.209 177.584 -0.198 0.000 1.106 237 A CA -0.221 51.740 52.037 -0.126 0.000 0.780 237 A CB 0.252 19.206 19.000 -0.077 0.000 1.044 237 A HN 0.202 nan 8.150 nan 0.000 0.498 238 E N 0.927 121.088 120.200 -0.065 0.000 2.230 238 E HA 0.009 4.360 4.350 0.001 0.000 0.192 238 E C -0.228 176.456 176.600 0.139 0.000 0.987 238 E CA 0.915 57.319 56.400 0.007 0.000 0.841 238 E CB 0.304 30.034 29.700 0.050 0.000 0.783 238 E HN 0.654 nan 8.360 nan 0.000 0.481 239 T N 0.654 115.290 114.554 0.137 0.000 2.879 239 T HA 0.439 4.790 4.350 0.001 0.000 0.290 239 T C -1.057 173.778 174.700 0.226 0.000 0.993 239 T CA -0.546 61.690 62.100 0.227 0.000 0.975 239 T CB 2.193 71.162 68.868 0.168 0.000 0.981 239 T HN -0.255 nan 8.240 nan 0.000 0.439 240 V N 5.125 125.234 119.914 0.326 0.000 2.559 240 V HA 0.519 4.640 4.120 0.001 0.000 0.289 240 V C -0.927 175.344 176.094 0.296 0.000 1.036 240 V CA -0.691 61.812 62.300 0.339 0.000 0.887 240 V CB 1.060 33.122 31.823 0.398 0.000 1.022 240 V HN 0.825 nan 8.190 nan 0.000 0.442 241 I N 4.131 124.729 120.570 0.046 0.000 2.512 241 I HA 0.593 4.764 4.170 0.001 0.000 0.287 241 I C -0.346 175.508 176.117 -0.439 0.000 1.069 241 I CA -0.606 60.613 61.300 -0.135 0.000 1.056 241 I CB 2.361 40.199 38.000 -0.271 0.000 1.229 241 I HN 0.519 nan 8.210 nan 0.000 0.429 242 R N 4.191 124.489 120.500 -0.336 0.000 2.514 242 R HA 0.847 5.188 4.340 0.001 0.000 0.301 242 R C -0.554 175.412 176.300 -0.556 0.000 0.962 242 R CA -0.345 55.448 56.100 -0.512 0.000 0.882 242 R CB 2.000 32.195 30.300 -0.175 0.000 1.143 242 R HN 0.893 nan 8.270 nan 0.000 0.452 243 G N 0.769 109.064 108.800 -0.842 0.000 2.827 243 G HA2 0.398 4.359 3.960 0.001 0.000 0.296 243 G HA3 0.398 4.359 3.960 0.001 0.000 0.296 243 G C -1.404 173.247 174.900 -0.416 0.000 1.362 243 G CA -0.415 44.373 45.100 -0.520 0.000 0.809 243 G HN 0.466 nan 8.290 nan 0.000 0.522 244 T N 0.606 114.836 114.554 -0.540 0.000 2.856 244 T HA 0.593 4.944 4.350 0.001 0.000 0.283 244 T C -0.242 174.114 174.700 -0.574 0.000 1.008 244 T CA -0.190 61.544 62.100 -0.610 0.000 0.997 244 T CB 1.274 69.636 68.868 -0.842 0.000 0.992 244 T HN 0.335 nan 8.240 nan 0.000 0.454 245 L N 3.475 124.415 121.223 -0.472 0.000 2.309 245 L HA 0.674 5.015 4.340 0.001 0.000 0.282 245 L C 0.493 177.133 176.870 -0.383 0.000 1.036 245 L CA -0.927 53.640 54.840 -0.455 0.000 0.806 245 L CB 0.854 42.501 42.059 -0.688 0.000 1.220 245 L HN 0.335 nan 8.230 nan 0.000 0.429 246 R N 1.056 121.403 120.500 -0.256 0.000 2.905 246 R HA 0.491 4.832 4.340 0.001 0.000 0.260 246 R C -1.293 174.992 176.300 -0.026 0.000 1.086 246 R CA -1.052 54.876 56.100 -0.287 0.000 0.978 246 R CB 1.521 31.532 30.300 -0.482 0.000 1.215 246 R HN 0.219 nan 8.270 nan 0.000 0.480 247 Y N 1.326 121.682 120.300 0.093 0.000 2.316 247 Y HA 0.099 4.650 4.550 0.002 0.000 0.324 247 Y C 1.081 177.060 175.900 0.132 0.000 1.267 247 Y CA -0.625 57.543 58.100 0.112 0.000 1.311 247 Y CB 0.527 39.025 38.460 0.062 0.000 1.267 247 Y HN 0.376 nan 8.280 nan 0.000 0.516 248 Q N 0.714 120.685 119.800 0.285 0.000 2.326 248 Q HA 0.210 4.551 4.340 0.001 0.000 0.314 248 Q C 0.813 176.927 176.000 0.189 0.000 1.091 248 Q CA 0.954 56.871 55.803 0.190 0.000 0.974 248 Q CB 0.008 28.808 28.738 0.103 0.000 1.220 248 Q HN 0.998 nan 8.270 nan 0.000 0.398 249 G N 2.453 111.366 108.800 0.189 0.000 2.258 249 G HA2 -0.382 3.579 3.960 0.001 0.000 0.233 249 G HA3 -0.382 3.579 3.960 0.001 0.000 0.233 249 G C 0.189 175.229 174.900 0.233 0.000 1.006 249 G CA 0.241 45.443 45.100 0.171 0.000 0.620 249 G HN 0.759 nan 8.290 nan 0.000 0.511 250 F N 2.803 122.828 119.950 0.125 0.000 2.075 250 F HA 0.064 4.591 4.527 0.001 0.000 0.297 250 F C 0.336 176.227 175.800 0.153 0.000 1.113 250 F CA 2.641 60.718 58.000 0.129 0.000 1.218 250 F CB -0.479 38.589 39.000 0.113 0.000 0.984 250 F HN 0.269 nan 8.300 nan 0.000 0.472 251 P HA -0.136 nan 4.420 nan 0.000 0.217 251 P C 1.057 178.411 177.300 0.089 0.000 1.150 251 P CA 1.817 65.026 63.100 0.183 0.000 0.832 251 P CB -0.027 31.797 31.700 0.207 0.000 0.787 252 E N -1.487 118.794 120.200 0.134 0.000 2.106 252 E HA -0.148 4.202 4.350 0.001 0.000 0.192 252 E C 1.706 178.380 176.600 0.122 0.000 0.984 252 E CA 0.855 57.329 56.400 0.124 0.000 0.806 252 E CB -0.960 28.831 29.700 0.152 0.000 0.750 252 E HN 0.189 nan 8.360 nan 0.000 0.458 253 F N 0.400 120.340 119.950 -0.016 0.000 2.113 253 F HA -0.202 4.326 4.527 0.001 0.000 0.297 253 F C 2.020 177.809 175.800 -0.020 0.000 1.103 253 F CA 1.041 59.028 58.000 -0.022 0.000 1.248 253 F CB -0.224 38.724 39.000 -0.086 0.000 0.999 253 F HN -0.155 nan 8.300 nan 0.000 0.475 254 V N 0.731 120.645 119.914 0.000 0.000 2.343 254 V HA -0.343 3.778 4.120 0.001 0.000 0.247 254 V C 2.458 178.507 176.094 -0.074 0.000 1.051 254 V CA 2.270 64.512 62.300 -0.097 0.000 1.036 254 V CB -0.836 30.846 31.823 -0.235 0.000 0.654 254 V HN 0.315 nan 8.190 nan 0.000 0.451 255 K N 0.414 120.783 120.400 -0.052 0.000 2.032 255 K HA -0.229 4.092 4.320 0.001 0.000 0.209 255 K C 2.217 178.771 176.600 -0.077 0.000 1.048 255 K CA 1.741 57.996 56.287 -0.053 0.000 0.927 255 K CB -0.369 32.112 32.500 -0.032 0.000 0.712 255 K HN 0.424 nan 8.250 nan 0.000 0.441 256 A N 1.447 124.226 122.820 -0.069 0.000 1.883 256 A HA -0.157 4.163 4.320 0.001 0.000 0.217 256 A C 2.172 179.750 177.584 -0.009 0.000 1.186 256 A CA 1.510 53.510 52.037 -0.061 0.000 0.624 256 A CB -0.665 18.381 19.000 0.077 0.000 0.822 256 A HN 0.344 nan 8.150 nan 0.000 0.444 257 L N -0.663 120.540 121.223 -0.033 0.000 2.017 257 L HA -0.179 4.162 4.340 0.001 0.000 0.208 257 L C 2.567 179.406 176.870 -0.052 0.000 1.073 257 L CA 1.178 55.971 54.840 -0.078 0.000 0.745 257 L CB -0.694 41.303 42.059 -0.102 0.000 0.894 257 L HN 0.254 nan 8.230 nan 0.000 0.432 258 V N 0.097 119.980 119.914 -0.053 0.000 2.231 258 V HA -0.368 3.752 4.120 0.001 0.000 0.250 258 V C 2.132 178.197 176.094 -0.049 0.000 1.058 258 V CA 2.235 64.508 62.300 -0.044 0.000 1.022 258 V CB -0.608 31.185 31.823 -0.051 0.000 0.640 258 V HN 0.477 nan 8.190 nan 0.000 0.445 259 D N -0.505 119.849 120.400 -0.077 0.000 2.228 259 D HA -0.187 4.454 4.640 0.001 0.000 0.203 259 D C 1.934 178.186 176.300 -0.080 0.000 0.988 259 D CA 1.423 55.363 54.000 -0.100 0.000 0.864 259 D CB -0.262 40.438 40.800 -0.167 0.000 0.928 259 D HN 0.440 nan 8.370 nan 0.000 0.469 260 M N -1.157 118.413 119.600 -0.051 0.000 2.556 260 M HA 0.143 4.624 4.480 0.001 0.000 0.245 260 M C 1.292 177.598 176.300 0.009 0.000 1.128 260 M CA 0.595 55.882 55.300 -0.022 0.000 1.069 260 M CB 0.610 33.209 32.600 -0.001 0.000 1.469 260 M HN 0.088 nan 8.290 nan 0.000 0.494 261 G N 0.043 108.858 108.800 0.026 0.000 2.159 261 G HA2 -0.233 3.728 3.960 0.001 0.000 0.256 261 G HA3 -0.233 3.728 3.960 0.001 0.000 0.256 261 G C 0.701 175.754 174.900 0.256 0.000 0.977 261 G CA 0.129 45.292 45.100 0.105 0.000 0.652 261 G HN 0.316 nan 8.290 nan 0.000 0.531 262 M N -0.687 119.011 119.600 0.163 0.000 2.619 262 M HA 0.278 4.759 4.480 0.001 0.000 0.251 262 M C 1.886 178.170 176.300 -0.027 0.000 1.106 262 M CA 0.874 56.221 55.300 0.079 0.000 1.086 262 M CB -0.451 32.159 32.600 0.017 0.000 1.465 262 M HN 0.246 nan 8.290 nan 0.000 0.506 263 L N -0.415 120.801 121.223 -0.011 0.000 2.628 263 L HA 0.146 4.487 4.340 0.001 0.000 0.229 263 L C 0.472 177.323 176.870 -0.031 0.000 1.137 263 L CA 0.315 55.133 54.840 -0.036 0.000 0.909 263 L CB -0.276 41.765 42.059 -0.030 0.000 1.137 263 L HN 0.016 nan 8.230 nan 0.000 0.470 264 K N 1.025 121.420 120.400 -0.009 0.000 2.339 264 K HA 0.077 4.398 4.320 0.001 0.000 0.286 264 K C 0.443 177.009 176.600 -0.055 0.000 1.050 264 K CA -0.041 56.246 56.287 0.001 0.000 0.956 264 K CB 0.789 33.335 32.500 0.077 0.000 0.990 264 K HN 0.025 nan 8.250 nan 0.000 0.475 265 D N 1.228 121.602 120.400 -0.043 0.000 2.363 265 D HA -0.025 4.616 4.640 0.001 0.000 0.214 265 D C -0.650 175.626 176.300 -0.040 0.000 1.093 265 D CA -0.264 53.698 54.000 -0.063 0.000 0.837 265 D CB -0.028 40.743 40.800 -0.047 0.000 0.948 265 D HN 0.336 nan 8.370 nan 0.000 0.507 266 D N 1.371 121.764 120.400 -0.011 0.000 2.493 266 D HA 0.303 4.943 4.640 0.001 0.000 0.240 266 D C 0.319 176.627 176.300 0.013 0.000 1.142 266 D CA 0.181 54.188 54.000 0.011 0.000 0.872 266 D CB 0.790 41.614 40.800 0.040 0.000 1.173 266 D HN 0.284 nan 8.370 nan 0.000 0.467 267 A N 3.203 126.031 122.820 0.014 0.000 2.566 267 A HA 0.164 4.485 4.320 0.001 0.000 0.245 267 A C 0.238 177.853 177.584 0.052 0.000 1.056 267 A CA 0.156 52.206 52.037 0.021 0.000 0.757 267 A CB -0.018 18.990 19.000 0.015 0.000 0.979 267 A HN 0.528 nan 8.150 nan 0.000 0.508 268 N N 1.728 120.478 118.700 0.083 0.000 2.519 268 N HA 0.177 4.918 4.740 0.001 0.000 0.291 268 N C 0.497 176.066 175.510 0.100 0.000 1.107 268 N CA -0.249 52.877 53.050 0.126 0.000 0.904 268 N CB 1.586 40.206 38.487 0.222 0.000 1.500 268 N HN 0.637 nan 8.380 nan 0.000 0.510 269 E N 3.325 123.541 120.200 0.028 0.000 2.331 269 E HA -0.080 4.270 4.350 0.001 0.000 0.199 269 E C 1.257 177.790 176.600 -0.113 0.000 1.008 269 E CA 1.095 57.480 56.400 -0.025 0.000 0.843 269 E CB -0.257 29.427 29.700 -0.028 0.000 0.761 269 E HN 0.710 nan 8.360 nan 0.000 0.507 270 I N -0.285 120.164 120.570 -0.202 0.000 2.530 270 I HA -0.194 3.977 4.170 0.001 0.000 0.257 270 I C 0.843 176.519 176.117 -0.735 0.000 1.179 270 I CA 0.992 61.990 61.300 -0.504 0.000 1.440 270 I CB -0.129 37.457 38.000 -0.691 0.000 1.087 270 I HN 0.075 nan 8.210 nan 0.000 0.440 271 F N -0.624 119.217 119.950 -0.183 0.000 2.647 271 F HA 0.110 4.638 4.527 0.002 0.000 0.300 271 F C 2.200 177.900 175.800 -0.168 0.000 1.106 271 F CA -0.039 57.826 58.000 -0.225 0.000 1.313 271 F CB -0.301 38.542 39.000 -0.261 0.000 1.007 271 F HN -0.020 nan 8.300 nan 0.000 0.536 272 S N -0.686 114.992 115.700 -0.036 0.000 2.436 272 S HA 0.097 4.568 4.470 0.001 0.000 0.228 272 S C 0.634 175.205 174.600 -0.049 0.000 1.014 272 S CA 0.337 58.519 58.200 -0.030 0.000 0.950 272 S CB -0.027 63.152 63.200 -0.036 0.000 0.784 272 S HN 0.241 nan 8.310 nan 0.000 0.504 273 K N 1.201 121.553 120.400 -0.080 0.000 2.477 273 K HA 0.405 4.726 4.320 0.001 0.000 0.255 273 K C -3.178 173.360 176.600 -0.103 0.000 0.952 273 K CA -2.415 53.825 56.287 -0.078 0.000 0.826 273 K CB 1.971 34.427 32.500 -0.072 0.000 1.331 273 K HN -0.146 nan 8.250 nan 0.000 0.437 274 P HA 0.041 nan 4.420 nan 0.000 0.231 274 P C -0.277 176.964 177.300 -0.099 0.000 1.756 274 P CA 0.046 63.090 63.100 -0.092 0.000 0.990 274 P CB -0.769 30.898 31.700 -0.055 0.000 1.973 275 I N -1.846 118.641 120.570 -0.139 0.000 3.110 275 I HA 0.653 4.824 4.170 0.001 0.000 0.314 275 I C 0.231 176.269 176.117 -0.132 0.000 1.020 275 I CA -1.438 59.788 61.300 -0.124 0.000 1.169 275 I CB 0.867 38.781 38.000 -0.143 0.000 1.437 275 I HN -0.032 nan 8.210 nan 0.000 0.595 276 A N 2.316 125.097 122.820 -0.066 0.000 2.462 276 A HA 0.091 4.412 4.320 0.001 0.000 0.243 276 A C 0.484 178.071 177.584 0.005 0.000 1.076 276 A CA -0.185 51.855 52.037 0.004 0.000 0.773 276 A CB -0.286 18.746 19.000 0.054 0.000 1.010 276 A HN 0.979 nan 8.150 nan 0.000 0.493 277 W N 1.127 122.446 121.300 0.031 0.000 2.321 277 W HA -0.292 4.369 4.660 0.001 0.000 0.306 277 W C 2.222 178.782 176.519 0.067 0.000 1.217 277 W CA 2.116 59.490 57.345 0.047 0.000 1.257 277 W CB -0.129 29.358 29.460 0.044 0.000 1.145 277 W HN 0.986 nan 8.180 nan 0.000 0.509 278 N N 0.301 119.201 118.700 0.332 0.000 2.309 278 N HA -0.213 4.528 4.740 0.001 0.000 0.182 278 N C 1.334 176.941 175.510 0.161 0.000 1.018 278 N CA 1.943 55.153 53.050 0.266 0.000 0.876 278 N CB -0.995 37.630 38.487 0.230 0.000 0.972 278 N HN 0.201 nan 8.380 nan 0.000 0.434 279 E N 0.650 120.903 120.200 0.088 0.000 2.076 279 E HA 0.152 4.503 4.350 0.001 0.000 0.190 279 E C 1.914 178.492 176.600 -0.036 0.000 0.979 279 E CA 1.192 57.602 56.400 0.017 0.000 0.807 279 E CB -0.527 29.163 29.700 -0.017 0.000 0.761 279 E HN 0.371 nan 8.360 nan 0.000 0.454 280 A N 0.888 123.650 122.820 -0.096 0.000 1.883 280 A HA -0.171 4.150 4.320 0.001 0.000 0.217 280 A C 2.325 179.874 177.584 -0.059 0.000 1.186 280 A CA 1.582 53.469 52.037 -0.251 0.000 0.624 280 A CB -0.865 17.865 19.000 -0.450 0.000 0.822 280 A HN 0.366 nan 8.150 nan 0.000 0.444 281 L N -0.769 120.551 121.223 0.162 0.000 2.093 281 L HA -0.174 4.167 4.340 0.001 0.000 0.208 281 L C 2.676 179.661 176.870 0.191 0.000 1.085 281 L CA 1.753 56.759 54.840 0.277 0.000 0.755 281 L CB -0.448 41.825 42.059 0.356 0.000 0.904 281 L HN 0.534 nan 8.230 nan 0.000 0.435 282 K N 0.338 120.815 120.400 0.129 0.000 2.009 282 K HA -0.257 4.064 4.320 0.001 0.000 0.210 282 K C 2.025 178.659 176.600 0.058 0.000 1.049 282 K CA 1.802 58.138 56.287 0.082 0.000 0.929 282 K CB -0.047 32.486 32.500 0.055 0.000 0.714 282 K HN 0.388 nan 8.250 nan 0.000 0.440 283 Q N -0.987 118.831 119.800 0.030 0.000 2.079 283 Q HA -0.197 4.144 4.340 0.001 0.000 0.200 283 Q C 2.053 178.099 176.000 0.076 0.000 0.974 283 Q CA 1.604 57.414 55.803 0.013 0.000 0.840 283 Q CB -0.213 28.491 28.738 -0.056 0.000 0.898 283 Q HN 0.379 nan 8.270 nan 0.000 0.430 284 Y N 0.931 121.201 120.300 -0.050 0.000 2.220 284 Y HA -0.090 4.461 4.550 0.001 0.000 0.291 284 Y C 1.646 177.576 175.900 0.050 0.000 1.129 284 Y CA 1.098 59.209 58.100 0.017 0.000 1.161 284 Y CB 0.065 38.589 38.460 0.107 0.000 0.997 284 Y HN -0.002 nan 8.280 nan 0.000 0.522 285 L N -0.989 120.263 121.223 0.048 0.000 2.509 285 L HA 0.197 4.538 4.340 0.001 0.000 0.222 285 L C 1.499 178.354 176.870 -0.026 0.000 1.123 285 L CA 0.598 55.421 54.840 -0.029 0.000 0.856 285 L CB -0.727 41.368 42.059 0.060 0.000 0.985 285 L HN 0.373 nan 8.230 nan 0.000 0.456 286 G N 1.247 110.044 108.800 -0.005 0.000 2.295 286 G HA2 -0.251 3.710 3.960 0.001 0.000 0.287 286 G HA3 -0.251 3.710 3.960 0.001 0.000 0.287 286 G C 0.367 175.272 174.900 0.008 0.000 1.055 286 G CA 0.201 45.298 45.100 -0.004 0.000 0.922 286 G HN 0.510 nan 8.290 nan 0.000 0.503 287 A N -0.681 122.154 122.820 0.025 0.000 2.332 287 A HA 0.699 5.020 4.320 0.001 0.000 0.258 287 A C 1.445 179.040 177.584 0.018 0.000 1.087 287 A CA 0.808 52.861 52.037 0.027 0.000 0.802 287 A CB 0.394 19.421 19.000 0.046 0.000 1.042 287 A HN 0.424 nan 8.150 nan 0.000 0.489 288 K N -0.081 120.327 120.400 0.013 0.000 2.097 288 K HA -0.065 4.256 4.320 0.001 0.000 0.206 288 K C 0.773 177.379 176.600 0.010 0.000 1.049 288 K CA 1.687 57.978 56.287 0.008 0.000 0.933 288 K CB -0.149 32.354 32.500 0.005 0.000 0.717 288 K HN 0.868 nan 8.250 nan 0.000 0.442 289 S N -2.209 113.499 115.700 0.013 0.000 2.727 289 S HA 0.098 4.569 4.470 0.001 0.000 0.278 289 S C 0.563 175.180 174.600 0.028 0.000 1.186 289 S CA -0.384 57.825 58.200 0.016 0.000 0.836 289 S CB 1.222 64.428 63.200 0.011 0.000 1.186 289 S HN 0.101 nan 8.310 nan 0.000 0.499 290 T N -0.420 114.155 114.554 0.035 0.000 3.129 290 T HA 0.240 4.591 4.350 0.001 0.000 0.251 290 T C 0.998 175.727 174.700 0.048 0.000 1.117 290 T CA 0.462 62.596 62.100 0.058 0.000 1.034 290 T CB -0.976 67.930 68.868 0.063 0.000 0.968 290 T HN 1.163 nan 8.240 nan 0.000 0.526 291 S N 0.983 116.694 115.700 0.017 0.000 2.568 291 S HA 0.185 4.656 4.470 0.001 0.000 0.282 291 S C 1.246 175.810 174.600 -0.059 0.000 1.338 291 S CA -0.714 57.482 58.200 -0.006 0.000 1.045 291 S CB 1.357 64.549 63.200 -0.013 0.000 0.873 291 S HN 0.430 nan 8.310 nan 0.000 0.516 292 K N 1.438 121.780 120.400 -0.095 0.000 2.103 292 K HA -0.242 4.079 4.320 0.001 0.000 0.207 292 K C 2.057 178.477 176.600 -0.299 0.000 1.048 292 K CA 1.916 58.030 56.287 -0.289 0.000 0.930 292 K CB -0.334 32.036 32.500 -0.217 0.000 0.716 292 K HN 0.899 nan 8.250 nan 0.000 0.444 293 E N 0.357 120.467 120.200 -0.150 0.000 2.058 293 E HA -0.220 4.131 4.350 0.001 0.000 0.194 293 E C 1.330 177.878 176.600 -0.086 0.000 0.997 293 E CA 1.817 58.153 56.400 -0.106 0.000 0.801 293 E CB 0.034 29.701 29.700 -0.056 0.000 0.746 293 E HN 0.333 nan 8.360 nan 0.000 0.450 294 D N 0.309 120.670 120.400 -0.064 0.000 2.183 294 D HA -0.091 4.549 4.640 0.001 0.000 0.203 294 D C 2.149 178.435 176.300 -0.025 0.000 0.969 294 D CA 0.577 54.559 54.000 -0.031 0.000 0.842 294 D CB -0.102 40.692 40.800 -0.011 0.000 0.957 294 D HN 0.272 nan 8.370 nan 0.000 0.484 295 L N 0.483 121.669 121.223 -0.061 0.000 2.017 295 L HA -0.130 4.211 4.340 0.001 0.000 0.208 295 L C 2.522 179.389 176.870 -0.005 0.000 1.073 295 L CA 0.837 55.667 54.840 -0.017 0.000 0.745 295 L CB -0.336 41.703 42.059 -0.033 0.000 0.894 295 L HN 0.006 nan 8.230 nan 0.000 0.432 296 I N -0.104 120.386 120.570 -0.134 0.000 2.226 296 I HA -0.288 3.883 4.170 0.001 0.000 0.245 296 I C 2.849 179.013 176.117 0.079 0.000 1.100 296 I CA 1.075 62.370 61.300 -0.007 0.000 1.374 296 I CB -0.499 37.441 38.000 -0.100 0.000 1.057 296 I HN 0.214 nan 8.210 nan 0.000 0.413 297 A N 1.089 123.928 122.820 0.031 0.000 1.892 297 A HA -0.269 4.052 4.320 0.001 0.000 0.218 297 A C 2.493 180.118 177.584 0.068 0.000 1.188 297 A CA 2.642 54.709 52.037 0.050 0.000 0.631 297 A CB -0.931 18.083 19.000 0.022 0.000 0.822 297 A HN 0.543 nan 8.150 nan 0.000 0.447 298 S N -0.164 115.573 115.700 0.062 0.000 2.406 298 S HA -0.043 4.427 4.470 0.001 0.000 0.228 298 S C 1.811 176.460 174.600 0.081 0.000 1.020 298 S CA 1.247 59.482 58.200 0.057 0.000 0.965 298 S CB -0.644 62.583 63.200 0.046 0.000 0.798 298 S HN 0.497 nan 8.310 nan 0.000 0.488 299 I N 2.442 123.101 120.570 0.148 0.000 2.163 299 I HA -0.171 4.000 4.170 0.001 0.000 0.240 299 I C 2.280 178.499 176.117 0.171 0.000 1.081 299 I CA 1.479 62.900 61.300 0.202 0.000 1.353 299 I CB -0.502 37.737 38.000 0.399 0.000 1.054 299 I HN 0.156 nan 8.210 nan 0.000 0.407 300 D N 0.682 121.239 120.400 0.261 0.000 2.133 300 D HA -0.194 4.447 4.640 0.001 0.000 0.195 300 D C 2.306 178.662 176.300 0.093 0.000 0.997 300 D CA 1.965 56.137 54.000 0.286 0.000 0.840 300 D CB -0.248 40.719 40.800 0.279 0.000 0.947 300 D HN 0.359 nan 8.370 nan 0.000 0.452 301 S N -0.676 115.058 115.700 0.057 0.000 2.555 301 S HA -0.033 4.438 4.470 0.001 0.000 0.230 301 S C 1.482 176.060 174.600 -0.036 0.000 0.978 301 S CA 0.635 58.841 58.200 0.011 0.000 0.934 301 S CB 0.100 63.308 63.200 0.013 0.000 0.766 301 S HN 0.191 nan 8.310 nan 0.000 0.533 302 K N 0.085 120.445 120.400 -0.066 0.000 2.435 302 K HA 0.442 4.762 4.320 0.001 0.000 0.199 302 K C 0.380 176.862 176.600 -0.196 0.000 1.153 302 K CA 0.393 56.616 56.287 -0.106 0.000 0.974 302 K CB 0.892 33.342 32.500 -0.084 0.000 0.997 302 K HN 0.362 nan 8.250 nan 0.000 0.547 303 A N 1.433 124.059 122.820 -0.324 0.000 2.312 303 A HA 0.440 4.761 4.320 0.001 0.000 0.326 303 A C -0.435 176.731 177.584 -0.697 0.000 1.172 303 A CA -0.345 51.310 52.037 -0.637 0.000 0.821 303 A CB 0.754 19.049 19.000 -1.176 0.000 1.166 303 A HN 0.018 nan 8.150 nan 0.000 0.493 304 T N 2.395 116.613 114.554 -0.560 0.000 2.753 304 T HA 0.357 4.708 4.350 0.001 0.000 0.297 304 T C -0.688 173.811 174.700 -0.335 0.000 0.981 304 T CA 0.172 62.056 62.100 -0.362 0.000 0.956 304 T CB -0.132 68.635 68.868 -0.169 0.000 0.936 304 T HN 0.560 nan 8.240 nan 0.000 0.463 305 W N 2.267 123.569 121.300 0.004 0.000 2.376 305 W HA 0.406 5.067 4.660 0.002 0.000 0.322 305 W C 1.553 178.074 176.519 0.003 0.000 1.160 305 W CA -1.086 56.259 57.345 -0.001 0.000 1.218 305 W CB 1.013 30.471 29.460 -0.003 0.000 1.205 305 W HN 0.558 nan 8.180 nan 0.000 0.559 306 K N 0.705 121.268 120.400 0.272 0.000 2.057 306 K HA -0.153 4.168 4.320 0.001 0.000 0.207 306 K C -0.258 176.420 176.600 0.129 0.000 1.049 306 K CA 1.606 57.986 56.287 0.155 0.000 0.931 306 K CB -0.064 32.511 32.500 0.124 0.000 0.714 306 K HN 0.666 nan 8.250 nan 0.000 0.440 307 D N -2.998 117.480 120.400 0.130 0.000 2.738 307 D HA 0.055 4.696 4.640 0.001 0.000 0.308 307 D C -0.405 175.895 176.300 0.000 0.000 1.311 307 D CA -0.634 53.406 54.000 0.066 0.000 0.799 307 D CB 0.065 40.887 40.800 0.037 0.000 1.332 307 D HN -0.328 nan 8.370 nan 0.000 0.441 308 D N -0.375 120.003 120.400 -0.038 0.000 2.178 308 D HA -0.113 4.528 4.640 0.001 0.000 0.202 308 D C 1.445 177.664 176.300 -0.135 0.000 0.974 308 D CA 1.200 55.134 54.000 -0.110 0.000 0.841 308 D CB 0.042 40.797 40.800 -0.075 0.000 0.953 308 D HN 0.645 nan 8.370 nan 0.000 0.478 309 E N 0.572 120.724 120.200 -0.080 0.000 2.077 309 E HA -0.202 4.149 4.350 0.001 0.000 0.193 309 E C 1.312 177.854 176.600 -0.096 0.000 0.989 309 E CA 1.138 57.492 56.400 -0.077 0.000 0.800 309 E CB 0.119 29.794 29.700 -0.041 0.000 0.746 309 E HN 0.007 nan 8.360 nan 0.000 0.452 310 D N 0.003 120.360 120.400 -0.072 0.000 2.097 310 D HA -0.144 4.497 4.640 0.001 0.000 0.197 310 D C 2.082 178.269 176.300 -0.189 0.000 0.984 310 D CA 1.057 55.027 54.000 -0.050 0.000 0.826 310 D CB -0.117 40.715 40.800 0.054 0.000 0.973 310 D HN 0.084 nan 8.370 nan 0.000 0.460 311 R N 0.708 120.974 120.500 -0.390 0.000 2.094 311 R HA -0.211 4.130 4.340 0.001 0.000 0.239 311 R C 2.139 178.024 176.300 -0.692 0.000 1.137 311 R CA 1.914 57.387 56.100 -1.045 0.000 0.943 311 R CB -0.267 29.218 30.300 -1.358 0.000 0.850 311 R HN 0.225 nan 8.270 nan 0.000 0.433 312 E N 0.098 120.060 120.200 -0.398 0.000 2.085 312 E HA -0.262 4.089 4.350 0.001 0.000 0.194 312 E C 2.217 178.702 176.600 -0.191 0.000 0.994 312 E CA 1.368 57.619 56.400 -0.249 0.000 0.801 312 E CB -0.085 29.518 29.700 -0.160 0.000 0.743 312 E HN 0.317 nan 8.360 nan 0.000 0.453 313 R N 0.396 120.795 120.500 -0.168 0.000 2.073 313 R HA -0.133 4.207 4.340 0.001 0.000 0.234 313 R C 2.369 178.608 176.300 -0.102 0.000 1.134 313 R CA 1.624 57.661 56.100 -0.105 0.000 0.952 313 R CB -0.286 29.974 30.300 -0.067 0.000 0.850 313 R HN 0.240 nan 8.270 nan 0.000 0.433 314 I N 0.969 121.438 120.570 -0.168 0.000 2.202 314 I HA -0.291 3.880 4.170 0.001 0.000 0.242 314 I C 2.286 178.040 176.117 -0.606 0.000 1.091 314 I CA 1.134 62.273 61.300 -0.269 0.000 1.368 314 I CB -0.196 37.648 38.000 -0.260 0.000 1.058 314 I HN 0.228 nan 8.210 nan 0.000 0.410 315 L N -0.223 120.714 121.223 -0.476 0.000 2.083 315 L HA -0.232 4.109 4.340 0.001 0.000 0.209 315 L C 2.734 179.626 176.870 0.037 0.000 1.083 315 L CA 1.427 56.152 54.840 -0.191 0.000 0.752 315 L CB -0.645 41.392 42.059 -0.037 0.000 0.899 315 L HN 0.274 nan 8.230 nan 0.000 0.433 316 S N 0.155 115.853 115.700 -0.005 0.000 2.382 316 S HA -0.140 4.331 4.470 0.001 0.000 0.228 316 S C 2.028 176.706 174.600 0.131 0.000 1.027 316 S CA 1.408 59.656 58.200 0.081 0.000 0.991 316 S CB -0.409 62.807 63.200 0.027 0.000 0.823 316 S HN 0.518 nan 8.310 nan 0.000 0.469 317 G N 0.341 109.195 108.800 0.090 0.000 2.418 317 G HA2 -0.101 3.860 3.960 0.001 0.000 0.217 317 G HA3 -0.101 3.860 3.960 0.001 0.000 0.217 317 G C 1.158 176.312 174.900 0.424 0.000 1.158 317 G CA 0.763 45.990 45.100 0.212 0.000 0.771 317 G HN 0.525 nan 8.290 nan 0.000 0.545 318 F N 1.965 122.012 119.950 0.162 0.000 2.095 318 F HA -0.009 4.519 4.527 0.001 0.000 0.298 318 F C 3.049 178.618 175.800 -0.386 0.000 1.104 318 F CA 0.291 58.173 58.000 -0.196 0.000 1.232 318 F CB -1.217 37.510 39.000 -0.455 0.000 0.987 318 F HN 0.275 nan 8.300 nan 0.000 0.475 319 A N -0.788 122.021 122.820 -0.018 0.000 1.908 319 A HA -0.270 4.051 4.320 0.001 0.000 0.218 319 A C 2.198 179.860 177.584 0.130 0.000 1.181 319 A CA 1.551 53.633 52.037 0.075 0.000 0.627 319 A CB -1.744 17.439 19.000 0.306 0.000 0.818 319 A HN 0.574 nan 8.150 nan 0.000 0.445 320 W N 0.404 121.708 121.300 0.007 0.000 2.342 320 W HA -0.126 4.534 4.660 0.001 0.000 0.297 320 W C 1.565 178.067 176.519 -0.028 0.000 1.213 320 W CA 1.718 59.065 57.345 0.002 0.000 1.251 320 W CB -0.167 29.298 29.460 0.008 0.000 1.136 320 W HN 0.242 nan 8.180 nan 0.000 0.526 321 L N 0.742 122.141 121.223 0.292 0.000 2.465 321 L HA 0.078 4.419 4.340 0.001 0.000 0.224 321 L C 1.988 178.729 176.870 -0.216 0.000 1.145 321 L CA 1.004 55.889 54.840 0.075 0.000 0.834 321 L CB -1.011 41.112 42.059 0.106 0.000 0.944 321 L HN 0.363 nan 8.230 nan 0.000 0.451 322 G N -0.452 108.231 108.800 -0.196 0.000 2.143 322 G HA2 -0.290 3.670 3.960 0.001 0.000 0.249 322 G HA3 -0.290 3.670 3.960 0.001 0.000 0.249 322 G C 0.815 175.550 174.900 -0.275 0.000 0.981 322 G CA 0.331 45.318 45.100 -0.188 0.000 0.665 322 G HN 0.321 nan 8.290 nan 0.000 0.528 323 L N -1.217 119.712 121.223 -0.490 0.000 2.265 323 L HA 0.102 4.443 4.340 0.001 0.000 0.215 323 L C 1.901 178.728 176.870 -0.071 0.000 1.117 323 L CA 0.891 55.415 54.840 -0.527 0.000 0.782 323 L CB -0.367 41.243 42.059 -0.747 0.000 0.914 323 L HN 0.243 nan 8.230 nan 0.000 0.441 324 F N -0.363 119.636 119.950 0.082 0.000 2.639 324 F HA 0.164 4.692 4.527 0.002 0.000 0.300 324 F C 1.339 177.206 175.800 0.111 0.000 1.109 324 F CA -0.920 57.150 58.000 0.116 0.000 1.335 324 F CB -0.685 38.383 39.000 0.113 0.000 1.014 324 F HN -0.030 nan 8.300 nan 0.000 0.537 325 S N -1.765 114.088 115.700 0.256 0.000 2.739 325 S HA 0.320 4.791 4.470 0.001 0.000 0.306 325 S C 0.516 175.230 174.600 0.191 0.000 1.115 325 S CA -0.523 57.789 58.200 0.187 0.000 0.985 325 S CB 1.725 64.996 63.200 0.118 0.000 1.133 325 S HN 0.041 nan 8.310 nan 0.000 0.541 326 D N 0.495 120.978 120.400 0.137 0.000 2.349 326 D HA 0.250 4.891 4.640 0.001 0.000 0.224 326 D C 0.805 177.179 176.300 0.123 0.000 1.029 326 D CA 0.393 54.463 54.000 0.116 0.000 0.879 326 D CB -0.308 40.537 40.800 0.076 0.000 0.906 326 D HN 0.848 nan 8.370 nan 0.000 0.528 327 A N 0.909 123.824 122.820 0.158 0.000 2.565 327 A HA 0.100 4.421 4.320 0.001 0.000 0.237 327 A C 0.335 178.045 177.584 0.211 0.000 1.053 327 A CA 0.067 52.211 52.037 0.178 0.000 0.755 327 A CB 0.269 19.389 19.000 0.199 0.000 0.980 327 A HN 0.023 nan 8.150 nan 0.000 0.506 328 K N 2.350 122.817 120.400 0.113 0.000 2.298 328 K HA 0.278 4.599 4.320 0.001 0.000 0.280 328 K C 0.419 177.007 176.600 -0.020 0.000 1.032 328 K CA -0.214 56.083 56.287 0.016 0.000 0.958 328 K CB 0.603 33.102 32.500 -0.002 0.000 0.978 328 K HN 0.706 nan 8.250 nan 0.000 0.472 329 I N -1.346 119.070 120.570 -0.257 0.000 2.836 329 I HA 0.054 4.225 4.170 0.001 0.000 0.285 329 I C 0.111 176.153 176.117 -0.125 0.000 1.174 329 I CA -0.159 60.911 61.300 -0.384 0.000 1.405 329 I CB 0.310 37.877 38.000 -0.721 0.000 1.385 329 I HN 0.253 nan 8.210 nan 0.000 0.594 330 T N 6.838 121.373 114.554 -0.033 0.000 2.769 330 T HA 0.194 4.545 4.350 0.001 0.000 0.293 330 T C -2.132 172.538 174.700 -0.050 0.000 0.931 330 T CA -0.621 61.471 62.100 -0.014 0.000 1.139 330 T CB 0.051 68.938 68.868 0.031 0.000 0.881 330 T HN 0.544 nan 8.240 nan 0.000 0.532 331 P HA 0.195 nan 4.420 nan 0.000 0.256 331 P C 0.445 177.729 177.300 -0.026 0.000 1.688 331 P CA -0.434 62.638 63.100 -0.047 0.000 1.162 331 P CB 0.369 32.040 31.700 -0.048 0.000 1.870 332 R N 1.427 121.912 120.500 -0.026 0.000 2.310 332 R HA 0.152 4.493 4.340 0.001 0.000 0.202 332 R C 1.680 177.964 176.300 -0.026 0.000 0.933 332 R CA 0.527 56.608 56.100 -0.032 0.000 1.054 332 R CB -0.769 29.499 30.300 -0.054 0.000 0.985 332 R HN 0.572 nan 8.270 nan 0.000 0.489 333 G N 2.150 110.957 108.800 0.011 0.000 2.184 333 G HA2 -0.302 3.659 3.960 0.001 0.000 0.264 333 G HA3 -0.302 3.659 3.960 0.001 0.000 0.264 333 G C 0.013 174.928 174.900 0.025 0.000 0.975 333 G CA 0.643 45.761 45.100 0.030 0.000 0.642 333 G HN 0.553 nan 8.290 nan 0.000 0.536 334 N N -1.483 117.175 118.700 -0.071 0.000 2.708 334 N HA 0.633 5.374 4.740 0.001 0.000 0.257 334 N C 1.006 176.099 175.510 -0.695 0.000 1.373 334 N CA -0.038 52.888 53.050 -0.206 0.000 0.843 334 N CB 1.113 39.518 38.487 -0.138 0.000 1.503 334 N HN 0.576 nan 8.380 nan 0.000 0.504 335 A N 0.742 122.966 122.820 -0.993 0.000 1.858 335 A HA -0.134 4.187 4.320 0.001 0.000 0.216 335 A C 2.047 179.206 177.584 -0.708 0.000 1.190 335 A CA 1.579 52.716 52.037 -1.501 0.000 0.617 335 A CB -0.825 17.569 19.000 -1.011 0.000 0.827 335 A HN 0.604 nan 8.150 nan 0.000 0.443 336 L N 0.322 121.315 121.223 -0.384 0.000 1.971 336 L HA -0.228 4.113 4.340 0.001 0.000 0.215 336 L C 1.668 178.435 176.870 -0.171 0.000 1.072 336 L CA 2.816 57.533 54.840 -0.205 0.000 0.758 336 L CB -0.801 41.181 42.059 -0.128 0.000 0.889 336 L HN 0.385 nan 8.230 nan 0.000 0.433 337 D N -1.362 118.934 120.400 -0.173 0.000 2.178 337 D HA -0.123 4.517 4.640 0.001 0.000 0.202 337 D C 2.070 178.313 176.300 -0.095 0.000 0.974 337 D CA 1.586 55.520 54.000 -0.111 0.000 0.841 337 D CB -0.184 40.562 40.800 -0.090 0.000 0.953 337 D HN 0.433 nan 8.370 nan 0.000 0.478 338 T N 1.357 115.808 114.554 -0.173 0.000 2.777 338 T HA -0.127 4.224 4.350 0.001 0.000 0.266 338 T C 1.933 176.710 174.700 0.129 0.000 1.040 338 T CA 0.488 62.534 62.100 -0.091 0.000 1.141 338 T CB -0.298 68.419 68.868 -0.252 0.000 0.868 338 T HN 0.052 nan 8.240 nan 0.000 0.444 339 L N 1.231 122.509 121.223 0.091 0.000 1.989 339 L HA -0.088 4.253 4.340 0.001 0.000 0.211 339 L C 2.479 179.391 176.870 0.071 0.000 1.071 339 L CA 1.621 56.563 54.840 0.169 0.000 0.749 339 L CB -1.114 40.967 42.059 0.036 0.000 0.890 339 L HN 0.310 nan 8.230 nan 0.000 0.431 340 C N -0.188 119.103 119.300 -0.014 0.000 2.413 340 C HA -0.148 4.313 4.460 0.001 0.000 0.277 340 C C 3.014 177.973 174.990 -0.052 0.000 1.265 340 C CA 0.668 59.637 59.018 -0.082 0.000 1.752 340 C CB -1.818 25.863 27.740 -0.099 0.000 1.998 340 C HN 0.744 nan 8.230 nan 0.000 0.489 341 A N 0.487 123.320 122.820 0.020 0.000 1.933 341 A HA -0.204 4.117 4.320 0.001 0.000 0.218 341 A C 2.155 179.799 177.584 0.101 0.000 1.175 341 A CA 2.080 54.149 52.037 0.054 0.000 0.628 341 A CB -0.488 18.552 19.000 0.068 0.000 0.814 341 A HN 0.531 nan 8.150 nan 0.000 0.444 342 R N -0.048 120.550 120.500 0.163 0.000 2.073 342 R HA 0.071 4.412 4.340 0.001 0.000 0.229 342 R C 1.903 178.270 176.300 0.111 0.000 1.120 342 R CA 1.332 57.531 56.100 0.166 0.000 0.967 342 R CB -0.737 29.672 30.300 0.182 0.000 0.862 342 R HN 0.511 nan 8.270 nan 0.000 0.436 343 L N 0.263 121.534 121.223 0.080 0.000 1.989 343 L HA -0.196 4.145 4.340 0.001 0.000 0.211 343 L C 2.283 179.251 176.870 0.164 0.000 1.071 343 L CA 2.034 56.952 54.840 0.129 0.000 0.749 343 L CB -0.612 41.438 42.059 -0.015 0.000 0.890 343 L HN 0.294 nan 8.230 nan 0.000 0.431 344 E N -0.090 120.100 120.200 -0.017 0.000 2.097 344 E HA -0.308 4.043 4.350 0.001 0.000 0.196 344 E C 2.091 178.821 176.600 0.217 0.000 1.000 344 E CA 1.581 58.047 56.400 0.110 0.000 0.804 344 E CB -0.162 29.564 29.700 0.043 0.000 0.740 344 E HN 0.478 nan 8.360 nan 0.000 0.454 345 E N 0.268 120.561 120.200 0.155 0.000 2.110 345 E HA -0.197 4.154 4.350 0.001 0.000 0.193 345 E C 1.510 178.201 176.600 0.151 0.000 0.988 345 E CA 0.812 57.296 56.400 0.139 0.000 0.804 345 E CB 0.200 29.962 29.700 0.104 0.000 0.745 345 E HN 0.108 nan 8.360 nan 0.000 0.458 346 L N -0.325 121.004 121.223 0.177 0.000 2.590 346 L HA 0.205 4.546 4.340 0.001 0.000 0.227 346 L C 0.990 178.041 176.870 0.300 0.000 1.099 346 L CA 0.767 55.704 54.840 0.161 0.000 0.872 346 L CB 0.420 42.531 42.059 0.086 0.000 1.088 346 L HN 0.134 nan 8.230 nan 0.000 0.479 347 M N -0.777 119.036 119.600 0.355 0.000 2.963 347 M HA 0.253 4.734 4.480 0.001 0.000 0.350 347 M C -0.274 176.154 176.300 0.214 0.000 1.253 347 M CA 0.064 55.558 55.300 0.323 0.000 0.856 347 M CB 0.655 33.497 32.600 0.404 0.000 1.356 347 M HN 0.027 nan 8.290 nan 0.000 0.510 348 Q N -0.316 119.613 119.800 0.215 0.000 2.212 348 Q HA 0.386 4.727 4.340 0.001 0.000 0.238 348 Q C -0.980 175.033 176.000 0.022 0.000 0.955 348 Q CA -0.679 55.239 55.803 0.192 0.000 0.906 348 Q CB 1.404 30.384 28.738 0.403 0.000 1.215 348 Q HN 0.229 nan 8.270 nan 0.000 0.478 349 Y N 1.343 121.691 120.300 0.080 0.000 2.597 349 Y HA -0.043 4.508 4.550 0.001 0.000 0.336 349 Y C 0.658 176.615 175.900 0.096 0.000 1.216 349 Y CA 0.494 58.614 58.100 0.035 0.000 1.463 349 Y CB 0.474 38.900 38.460 -0.058 0.000 1.303 349 Y HN 0.370 nan 8.280 nan 0.000 0.576 350 E N 1.499 121.837 120.200 0.231 0.000 2.239 350 E HA 0.090 4.441 4.350 0.001 0.000 0.261 350 E C 0.135 176.826 176.600 0.151 0.000 1.016 350 E CA -0.460 56.044 56.400 0.173 0.000 0.882 350 E CB 0.897 30.672 29.700 0.125 0.000 1.190 350 E HN 0.621 nan 8.360 nan 0.000 0.415 351 D N 0.707 121.176 120.400 0.114 0.000 2.219 351 D HA -0.126 4.514 4.640 0.001 0.000 0.205 351 D C 0.967 177.298 176.300 0.052 0.000 0.970 351 D CA 0.947 54.997 54.000 0.084 0.000 0.851 351 D CB 0.011 40.857 40.800 0.076 0.000 0.943 351 D HN 0.372 nan 8.370 nan 0.000 0.488 352 N N 0.464 119.197 118.700 0.054 0.000 2.276 352 N HA -0.012 4.729 4.740 0.001 0.000 0.212 352 N C -0.055 175.479 175.510 0.040 0.000 1.127 352 N CA 0.005 53.075 53.050 0.034 0.000 0.834 352 N CB 0.041 38.546 38.487 0.030 0.000 1.014 352 N HN 0.144 nan 8.380 nan 0.000 0.491 353 E N 0.419 120.662 120.200 0.072 0.000 2.250 353 E HA 0.430 4.780 4.350 0.001 0.000 0.269 353 E C -0.476 176.154 176.600 0.050 0.000 1.018 353 E CA -0.683 55.783 56.400 0.111 0.000 0.873 353 E CB 1.617 31.457 29.700 0.232 0.000 1.134 353 E HN 0.099 nan 8.360 nan 0.000 0.403 354 R N 1.460 121.999 120.500 0.065 0.000 2.637 354 R HA 0.187 4.528 4.340 0.001 0.000 0.291 354 R C -0.560 175.751 176.300 0.019 0.000 0.963 354 R CA -0.766 55.328 56.100 -0.010 0.000 0.901 354 R CB 1.146 31.470 30.300 0.041 0.000 1.160 354 R HN 0.596 nan 8.270 nan 0.000 0.457 355 D N 2.480 122.753 120.400 -0.211 0.000 2.466 355 D HA 0.326 4.967 4.640 0.001 0.000 0.262 355 D C -0.341 175.939 176.300 -0.033 0.000 1.177 355 D CA -0.469 53.435 54.000 -0.160 0.000 1.035 355 D CB 1.445 41.962 40.800 -0.472 0.000 1.105 355 D HN 0.349 nan 8.370 nan 0.000 0.551 356 M N 0.267 119.797 119.600 -0.116 0.000 2.413 356 M HA 0.357 4.838 4.480 0.001 0.000 0.287 356 M C -2.204 173.916 176.300 -0.301 0.000 1.186 356 M CA -0.779 54.362 55.300 -0.265 0.000 0.927 356 M CB 2.216 34.638 32.600 -0.297 0.000 1.715 356 M HN 0.232 nan 8.290 nan 0.000 0.478 357 V N 3.998 123.704 119.914 -0.346 0.000 2.495 357 V HA 0.680 4.801 4.120 0.001 0.000 0.298 357 V C -1.042 174.811 176.094 -0.402 0.000 1.031 357 V CA -0.683 61.417 62.300 -0.334 0.000 0.871 357 V CB 1.797 33.458 31.823 -0.271 0.000 0.988 357 V HN 0.643 nan 8.190 nan 0.000 0.432 358 V N 7.357 127.001 119.914 -0.450 0.000 2.588 358 V HA 0.817 4.938 4.120 0.001 0.000 0.304 358 V C -1.415 174.377 176.094 -0.502 0.000 1.042 358 V CA -0.548 61.434 62.300 -0.530 0.000 0.877 358 V CB 1.715 33.098 31.823 -0.733 0.000 0.996 358 V HN 0.771 nan 8.190 nan 0.000 0.425 359 L N 5.715 126.661 121.223 -0.461 0.000 2.470 359 L HA 0.670 5.011 4.340 0.001 0.000 0.268 359 L C -1.047 175.554 176.870 -0.448 0.000 0.964 359 L CA 0.081 54.655 54.840 -0.444 0.000 0.839 359 L CB 1.949 43.767 42.059 -0.401 0.000 1.276 359 L HN 0.843 nan 8.230 nan 0.000 0.403 360 Q N 3.197 122.742 119.800 -0.424 0.000 2.304 360 Q HA 0.451 4.792 4.340 0.001 0.000 0.270 360 Q C -1.574 174.222 176.000 -0.341 0.000 1.035 360 Q CA -0.615 54.989 55.803 -0.333 0.000 0.781 360 Q CB 1.406 30.027 28.738 -0.194 0.000 1.261 360 Q HN 0.872 nan 8.270 nan 0.000 0.444 361 H N 2.083 121.011 119.070 -0.237 0.000 2.473 361 H HA 0.383 4.940 4.556 0.002 0.000 0.327 361 H C -0.704 174.338 175.328 -0.476 0.000 1.105 361 H CA -0.673 55.087 56.048 -0.478 0.000 1.280 361 H CB 1.579 31.086 29.762 -0.425 0.000 1.450 361 H HN 0.257 nan 8.280 nan 0.000 0.492 362 K N 3.977 124.086 120.400 -0.485 0.000 2.426 362 K HA 0.292 4.613 4.320 0.001 0.000 0.254 362 K C -1.752 174.627 176.600 -0.368 0.000 0.936 362 K CA -0.669 55.457 56.287 -0.268 0.000 0.801 362 K CB 0.881 33.361 32.500 -0.033 0.000 1.139 362 K HN 0.408 nan 8.250 nan 0.000 0.424 363 F N 1.565 121.571 119.950 0.093 0.000 2.449 363 F HA 0.378 4.906 4.527 0.001 0.000 0.342 363 F C 0.862 176.680 175.800 0.031 0.000 1.127 363 F CA -0.959 57.093 58.000 0.087 0.000 0.975 363 F CB 2.064 41.107 39.000 0.072 0.000 1.146 363 F HN 0.563 nan 8.300 nan 0.000 0.444 364 G N 4.561 113.464 108.800 0.171 0.000 2.329 364 G HA2 0.632 4.593 3.960 0.001 0.000 0.309 364 G HA3 0.632 4.593 3.960 0.001 0.000 0.309 364 G C -0.787 174.108 174.900 -0.009 0.000 1.110 364 G CA -0.381 44.762 45.100 0.072 0.000 0.923 364 G HN 0.599 nan 8.290 nan 0.000 0.430 365 I N 1.239 121.733 120.570 -0.126 0.000 2.441 365 I HA 0.334 4.505 4.170 0.001 0.000 0.295 365 I C -0.023 175.858 176.117 -0.395 0.000 0.994 365 I CA -0.631 60.452 61.300 -0.362 0.000 1.144 365 I CB 2.501 40.093 38.000 -0.681 0.000 1.314 365 I HN 0.415 nan 8.210 nan 0.000 0.445 366 E N 5.694 125.680 120.200 -0.356 0.000 2.129 366 E HA 0.280 4.631 4.350 0.001 0.000 0.268 366 E C -1.408 175.055 176.600 -0.229 0.000 0.900 366 E CA -0.642 55.617 56.400 -0.235 0.000 0.755 366 E CB 0.989 30.640 29.700 -0.081 0.000 1.117 366 E HN 0.403 nan 8.360 nan 0.000 0.410 367 W N 2.339 123.661 121.300 0.037 0.000 2.129 367 W HA 0.293 4.954 4.660 0.001 0.000 0.349 367 W C 1.551 178.086 176.519 0.028 0.000 1.279 367 W CA -0.417 56.947 57.345 0.031 0.000 1.306 367 W CB 0.619 30.094 29.460 0.025 0.000 1.140 367 W HN 0.694 nan 8.180 nan 0.000 0.613 368 A N 1.006 124.025 122.820 0.331 0.000 1.892 368 A HA -0.333 3.988 4.320 0.001 0.000 0.218 368 A C 1.563 179.229 177.584 0.137 0.000 1.188 368 A CA 2.353 54.497 52.037 0.177 0.000 0.631 368 A CB -1.182 17.902 19.000 0.140 0.000 0.822 368 A HN 0.768 nan 8.150 nan 0.000 0.447 369 D N -2.242 118.246 120.400 0.147 0.000 2.392 369 D HA 0.260 4.900 4.640 0.001 0.000 0.228 369 D C 1.208 177.572 176.300 0.108 0.000 1.003 369 D CA 1.187 55.248 54.000 0.103 0.000 0.917 369 D CB -0.598 40.250 40.800 0.080 0.000 0.890 369 D HN 0.942 nan 8.370 nan 0.000 0.532 370 G N -1.041 107.840 108.800 0.134 0.000 2.175 370 G HA2 -0.278 3.683 3.960 0.001 0.000 0.244 370 G HA3 -0.278 3.683 3.960 0.001 0.000 0.244 370 G C 0.466 175.439 174.900 0.121 0.000 0.982 370 G CA 0.317 45.480 45.100 0.104 0.000 0.641 370 G HN 0.656 nan 8.290 nan 0.000 0.527 371 T N 1.632 116.296 114.554 0.183 0.000 2.919 371 T HA 0.545 4.895 4.350 0.001 0.000 0.302 371 T C 0.897 175.735 174.700 0.230 0.000 1.031 371 T CA 1.195 63.420 62.100 0.209 0.000 1.127 371 T CB 0.577 69.579 68.868 0.224 0.000 0.952 371 T HN 1.044 nan 8.240 nan 0.000 0.540 372 T N 2.019 116.662 114.554 0.148 0.000 2.918 372 T HA 0.759 5.110 4.350 0.001 0.000 0.286 372 T C -0.718 174.043 174.700 0.102 0.000 1.026 372 T CA -0.974 61.159 62.100 0.054 0.000 1.031 372 T CB 1.753 70.636 68.868 0.026 0.000 1.046 372 T HN 0.800 nan 8.240 nan 0.000 0.479 373 E N 0.136 120.354 120.200 0.030 0.000 2.412 373 E HA 0.559 4.910 4.350 0.001 0.000 0.279 373 E C -1.655 174.984 176.600 0.065 0.000 0.984 373 E CA -1.056 55.409 56.400 0.109 0.000 0.788 373 E CB 1.785 31.642 29.700 0.261 0.000 1.277 373 E HN 0.520 nan 8.360 nan 0.000 0.455 374 T N 1.544 116.161 114.554 0.105 0.000 2.807 374 T HA 0.501 4.851 4.350 0.001 0.000 0.279 374 T C -0.604 174.196 174.700 0.166 0.000 0.993 374 T CA -0.712 61.461 62.100 0.122 0.000 0.970 374 T CB 0.993 69.924 68.868 0.105 0.000 0.950 374 T HN 0.319 nan 8.240 nan 0.000 0.441 375 R N 1.350 121.988 120.500 0.230 0.000 2.732 375 R HA 0.748 5.089 4.340 0.001 0.000 0.278 375 R C -0.107 176.405 176.300 0.354 0.000 0.976 375 R CA -0.898 55.367 56.100 0.275 0.000 0.963 375 R CB 1.701 32.156 30.300 0.259 0.000 1.150 375 R HN 0.735 nan 8.270 nan 0.000 0.478 376 T N -1.883 112.843 114.554 0.287 0.000 2.887 376 T HA 0.559 4.910 4.350 0.001 0.000 0.288 376 T C -0.390 174.477 174.700 0.278 0.000 1.021 376 T CA -0.820 61.435 62.100 0.259 0.000 1.000 376 T CB 1.838 70.803 68.868 0.161 0.000 1.034 376 T HN 0.336 nan 8.240 nan 0.000 0.467 377 S N 1.546 117.400 115.700 0.257 0.000 2.659 377 S HA 0.658 5.129 4.470 0.001 0.000 0.312 377 S C -0.708 173.866 174.600 -0.042 0.000 1.114 377 S CA -0.765 57.536 58.200 0.168 0.000 1.063 377 S CB 1.470 64.875 63.200 0.343 0.000 0.996 377 S HN 0.890 nan 8.310 nan 0.000 0.478 378 T N 3.288 117.780 114.554 -0.103 0.000 2.841 378 T HA 0.559 4.910 4.350 0.001 0.000 0.285 378 T C -1.079 173.459 174.700 -0.269 0.000 0.991 378 T CA -0.508 61.478 62.100 -0.189 0.000 0.966 378 T CB 1.313 70.123 68.868 -0.098 0.000 0.962 378 T HN 0.415 nan 8.240 nan 0.000 0.438 379 L N 4.319 125.341 121.223 -0.336 0.000 2.333 379 L HA 0.818 5.159 4.340 0.001 0.000 0.280 379 L C -1.342 175.335 176.870 -0.323 0.000 1.004 379 L CA -0.549 54.088 54.840 -0.338 0.000 0.820 379 L CB 1.413 43.265 42.059 -0.345 0.000 1.247 379 L HN 0.483 nan 8.230 nan 0.000 0.416 380 V N 4.205 123.966 119.914 -0.255 0.000 2.487 380 V HA 0.593 4.714 4.120 0.001 0.000 0.298 380 V C -1.082 174.865 176.094 -0.245 0.000 1.028 380 V CA -0.455 61.678 62.300 -0.277 0.000 0.860 380 V CB 1.757 33.493 31.823 -0.145 0.000 0.991 380 V HN 0.840 nan 8.190 nan 0.000 0.427 381 D N 2.357 122.551 120.400 -0.343 0.000 2.934 381 D HA 0.581 5.222 4.640 0.001 0.000 0.230 381 D C -1.645 174.467 176.300 -0.312 0.000 1.204 381 D CA -0.244 53.628 54.000 -0.213 0.000 0.873 381 D CB 1.816 42.530 40.800 -0.142 0.000 1.645 381 D HN 0.377 nan 8.370 nan 0.000 0.502 382 Y N 0.950 121.236 120.300 -0.023 0.000 2.446 382 Y HA 0.595 5.146 4.550 0.002 0.000 0.338 382 Y C 1.206 177.073 175.900 -0.054 0.000 1.055 382 Y CA -0.781 57.299 58.100 -0.033 0.000 1.101 382 Y CB 2.166 40.626 38.460 -0.000 0.000 1.221 382 Y HN 0.453 nan 8.280 nan 0.000 0.460 383 G N 1.768 110.609 108.800 0.069 0.000 2.664 383 G HA2 0.286 4.246 3.960 0.001 0.000 0.242 383 G HA3 0.286 4.246 3.960 0.001 0.000 0.242 383 G C -0.936 173.965 174.900 0.002 0.000 1.225 383 G CA -0.652 44.432 45.100 -0.027 0.000 0.849 383 G HN 0.567 nan 8.290 nan 0.000 0.581 384 K N 0.280 120.660 120.400 -0.033 0.000 2.274 384 K HA 0.383 4.703 4.320 0.001 0.000 0.262 384 K C -0.366 176.189 176.600 -0.075 0.000 0.961 384 K CA -0.676 55.588 56.287 -0.039 0.000 0.833 384 K CB 2.392 34.875 32.500 -0.029 0.000 1.102 384 K HN 0.227 nan 8.250 nan 0.000 0.436 385 V N 2.503 122.382 119.914 -0.060 0.000 2.585 385 V HA 0.075 4.196 4.120 0.001 0.000 0.296 385 V C 1.410 177.468 176.094 -0.060 0.000 1.035 385 V CA 1.244 63.510 62.300 -0.056 0.000 1.084 385 V CB 0.619 32.421 31.823 -0.035 0.000 0.953 385 V HN 1.127 nan 8.190 nan 0.000 0.483 386 G N 3.433 112.198 108.800 -0.058 0.000 2.166 386 G HA2 -0.160 3.801 3.960 0.001 0.000 0.260 386 G HA3 -0.160 3.801 3.960 0.001 0.000 0.260 386 G C 0.484 175.312 174.900 -0.120 0.000 0.986 386 G CA 0.586 45.650 45.100 -0.060 0.000 0.683 386 G HN 1.396 nan 8.290 nan 0.000 0.527 387 G N -1.501 107.196 108.800 -0.171 0.000 3.247 387 G HA2 0.646 4.607 3.960 0.001 0.000 0.199 387 G HA3 0.646 4.607 3.960 0.001 0.000 0.199 387 G C -0.785 173.920 174.900 -0.325 0.000 1.172 387 G CA -0.829 44.061 45.100 -0.351 0.000 0.844 387 G HN 0.279 nan 8.290 nan 0.000 0.619 388 Y N 1.072 121.348 120.300 -0.040 0.000 2.310 388 Y HA 0.485 5.036 4.550 0.002 0.000 0.326 388 Y C 1.270 177.066 175.900 -0.174 0.000 1.151 388 Y CA -1.031 57.003 58.100 -0.110 0.000 1.195 388 Y CB 1.242 39.632 38.460 -0.118 0.000 1.210 388 Y HN 0.508 nan 8.280 nan 0.000 0.483 389 S N -0.014 115.616 115.700 -0.118 0.000 2.576 389 S HA -0.026 4.445 4.470 0.001 0.000 0.272 389 S C 1.486 175.985 174.600 -0.168 0.000 1.352 389 S CA -0.033 58.026 58.200 -0.234 0.000 1.021 389 S CB 1.120 64.074 63.200 -0.410 0.000 0.887 389 S HN 0.804 nan 8.310 nan 0.000 0.542 390 S N 2.219 117.816 115.700 -0.173 0.000 2.383 390 S HA -0.179 4.292 4.470 0.001 0.000 0.227 390 S C 2.023 176.504 174.600 -0.199 0.000 1.026 390 S CA 1.586 59.691 58.200 -0.159 0.000 0.981 390 S CB -0.899 62.208 63.200 -0.156 0.000 0.818 390 S HN 0.821 nan 8.310 nan 0.000 0.472 391 M N 0.642 120.109 119.600 -0.222 0.000 2.108 391 M HA -0.004 4.476 4.480 0.001 0.000 0.261 391 M C 2.137 178.321 176.300 -0.194 0.000 1.066 391 M CA 1.997 57.175 55.300 -0.202 0.000 1.107 391 M CB -0.830 31.648 32.600 -0.203 0.000 1.356 391 M HN 0.293 nan 8.290 nan 0.000 0.406 392 A N 0.732 123.426 122.820 -0.211 0.000 1.872 392 A HA 0.218 4.539 4.320 0.001 0.000 0.214 392 A C 2.482 179.844 177.584 -0.370 0.000 1.187 392 A CA 1.742 53.646 52.037 -0.220 0.000 0.614 392 A CB -1.091 17.813 19.000 -0.159 0.000 0.826 392 A HN 0.689 nan 8.150 nan 0.000 0.442 393 A N -0.199 122.366 122.820 -0.425 0.000 1.898 393 A HA -0.068 4.253 4.320 0.001 0.000 0.216 393 A C 2.366 179.611 177.584 -0.567 0.000 1.181 393 A CA 2.354 53.941 52.037 -0.750 0.000 0.620 393 A CB -1.296 17.407 19.000 -0.495 0.000 0.819 393 A HN 0.737 nan 8.150 nan 0.000 0.442 394 T N -3.079 111.297 114.554 -0.296 0.000 3.055 394 T HA 0.036 4.387 4.350 0.001 0.000 0.265 394 T C 1.516 176.118 174.700 -0.163 0.000 1.111 394 T CA 1.232 63.223 62.100 -0.181 0.000 1.118 394 T CB -0.158 68.623 68.868 -0.144 0.000 0.909 394 T HN 0.063 nan 8.240 nan 0.000 0.501 395 V N 1.314 121.111 119.914 -0.196 0.000 2.500 395 V HA 0.228 4.349 4.120 0.001 0.000 0.243 395 V C 3.014 179.006 176.094 -0.170 0.000 1.039 395 V CA 1.386 63.596 62.300 -0.149 0.000 1.053 395 V CB -1.139 30.612 31.823 -0.120 0.000 0.695 395 V HN 0.591 nan 8.190 nan 0.000 0.463 396 G N -1.069 107.559 108.800 -0.287 0.000 2.394 396 G HA2 -0.213 3.747 3.960 0.001 0.000 0.215 396 G HA3 -0.213 3.747 3.960 0.001 0.000 0.215 396 G C 1.445 176.217 174.900 -0.214 0.000 1.165 396 G CA 0.740 45.662 45.100 -0.296 0.000 0.784 396 G HN 0.444 nan 8.290 nan 0.000 0.535 397 Y N 1.640 121.743 120.300 -0.328 0.000 2.163 397 Y HA 0.032 4.583 4.550 0.001 0.000 0.288 397 Y C 0.455 176.225 175.900 -0.216 0.000 1.136 397 Y CA 0.489 58.311 58.100 -0.463 0.000 1.147 397 Y CB -1.610 36.305 38.460 -0.907 0.000 0.987 397 Y HN 0.229 nan 8.280 nan 0.000 0.509 398 P HA -0.142 nan 4.420 nan 0.000 0.216 398 P C 2.056 179.357 177.300 0.001 0.000 1.150 398 P CA 1.510 64.629 63.100 0.031 0.000 0.837 398 P CB 0.013 31.730 31.700 0.028 0.000 0.786 399 V N 0.223 120.124 119.914 -0.021 0.000 2.295 399 V HA -0.254 3.867 4.120 0.001 0.000 0.246 399 V C 2.491 178.571 176.094 -0.023 0.000 1.049 399 V CA 2.288 64.572 62.300 -0.026 0.000 1.024 399 V CB -1.683 30.117 31.823 -0.038 0.000 0.648 399 V HN 0.101 nan 8.190 nan 0.000 0.447 400 A N -0.270 122.544 122.820 -0.009 0.000 1.902 400 A HA -0.178 4.142 4.320 0.001 0.000 0.217 400 A C 2.168 179.719 177.584 -0.055 0.000 1.181 400 A CA 1.938 53.977 52.037 0.002 0.000 0.623 400 A CB -0.524 18.519 19.000 0.072 0.000 0.818 400 A HN 0.519 nan 8.150 nan 0.000 0.443 401 I N -0.422 120.100 120.570 -0.080 0.000 2.202 401 I HA -0.241 3.929 4.170 0.001 0.000 0.242 401 I C 2.969 178.832 176.117 -0.423 0.000 1.091 401 I CA 0.998 62.119 61.300 -0.298 0.000 1.368 401 I CB -0.320 37.555 38.000 -0.208 0.000 1.058 401 I HN 0.347 nan 8.210 nan 0.000 0.410 402 A N 0.340 123.069 122.820 -0.151 0.000 1.933 402 A HA -0.202 4.119 4.320 0.001 0.000 0.218 402 A C 2.371 179.956 177.584 0.002 0.000 1.175 402 A CA 2.418 54.447 52.037 -0.012 0.000 0.628 402 A CB -1.087 17.932 19.000 0.031 0.000 0.814 402 A HN 0.390 nan 8.150 nan 0.000 0.444 403 T N 0.057 114.592 114.554 -0.032 0.000 2.708 403 T HA -0.145 4.206 4.350 0.001 0.000 0.266 403 T C 1.919 176.619 174.700 -0.001 0.000 1.037 403 T CA 1.778 63.873 62.100 -0.008 0.000 1.146 403 T CB -0.208 68.653 68.868 -0.013 0.000 0.865 403 T HN 0.556 nan 8.240 nan 0.000 0.435 404 K N 0.158 120.520 120.400 -0.064 0.000 2.097 404 K HA -0.022 4.299 4.320 0.001 0.000 0.206 404 K C 1.929 178.594 176.600 0.107 0.000 1.049 404 K CA 1.096 57.361 56.287 -0.036 0.000 0.933 404 K CB -0.220 32.204 32.500 -0.126 0.000 0.717 404 K HN 0.248 nan 8.250 nan 0.000 0.442 405 F N 0.389 120.350 119.950 0.018 0.000 2.325 405 F HA -0.102 4.426 4.527 0.001 0.000 0.299 405 F C 2.172 177.975 175.800 0.005 0.000 1.090 405 F CA 0.321 58.328 58.000 0.011 0.000 1.392 405 F CB -0.820 38.187 39.000 0.012 0.000 1.053 405 F HN -0.237 nan 8.300 nan 0.000 0.521 406 V N -0.004 120.023 119.914 0.187 0.000 2.358 406 V HA -0.255 3.866 4.120 0.001 0.000 0.246 406 V C 2.487 178.627 176.094 0.078 0.000 1.047 406 V CA 1.340 63.700 62.300 0.100 0.000 1.035 406 V CB -0.658 31.201 31.823 0.061 0.000 0.658 406 V HN 0.247 nan 8.190 nan 0.000 0.452 407 L N 0.972 122.242 121.223 0.077 0.000 2.083 407 L HA -0.156 4.185 4.340 0.001 0.000 0.209 407 L C 2.101 179.009 176.870 0.062 0.000 1.083 407 L CA 1.928 56.802 54.840 0.057 0.000 0.752 407 L CB -0.572 41.516 42.059 0.047 0.000 0.899 407 L HN 0.578 nan 8.230 nan 0.000 0.433 408 D N -1.131 119.324 120.400 0.093 0.000 2.349 408 D HA 0.060 4.701 4.640 0.001 0.000 0.214 408 D C 1.365 177.697 176.300 0.054 0.000 1.063 408 D CA 0.601 54.647 54.000 0.078 0.000 0.847 408 D CB 0.272 41.133 40.800 0.102 0.000 0.933 408 D HN 0.211 nan 8.370 nan 0.000 0.513 409 G N -0.122 108.710 108.800 0.053 0.000 2.155 409 G HA2 -0.370 3.591 3.960 0.001 0.000 0.257 409 G HA3 -0.370 3.591 3.960 0.001 0.000 0.257 409 G C 1.124 176.013 174.900 -0.018 0.000 0.983 409 G CA 0.830 45.942 45.100 0.019 0.000 0.676 409 G HN 0.363 nan 8.290 nan 0.000 0.528 410 T N 0.140 114.672 114.554 -0.036 0.000 2.788 410 T HA 0.053 4.404 4.350 0.001 0.000 0.268 410 T C 1.395 175.996 174.700 -0.165 0.000 1.044 410 T CA 1.181 63.160 62.100 -0.201 0.000 1.139 410 T CB 0.075 68.603 68.868 -0.568 0.000 0.867 410 T HN 0.472 nan 8.240 nan 0.000 0.454 411 I N 2.034 122.580 120.570 -0.040 0.000 2.301 411 I HA 0.237 4.408 4.170 0.001 0.000 0.292 411 I C 0.061 176.177 176.117 -0.002 0.000 1.046 411 I CA -0.527 60.770 61.300 -0.005 0.000 1.282 411 I CB 0.986 39.029 38.000 0.071 0.000 1.409 411 I HN -0.057 nan 8.210 nan 0.000 0.484 412 K N 5.685 126.073 120.400 -0.020 0.000 2.263 412 K HA 0.561 4.882 4.320 0.001 0.000 0.272 412 K C 0.127 176.722 176.600 -0.009 0.000 1.033 412 K CA -0.369 55.910 56.287 -0.014 0.000 0.884 412 K CB 1.217 33.703 32.500 -0.024 0.000 1.107 412 K HN 0.693 nan 8.250 nan 0.000 0.460 413 G N 3.382 112.180 108.800 -0.002 0.000 2.890 413 G HA2 0.469 4.430 3.960 0.001 0.000 0.189 413 G HA3 0.469 4.430 3.960 0.001 0.000 0.189 413 G C -2.208 172.691 174.900 -0.001 0.000 1.342 413 G CA -0.900 44.199 45.100 -0.001 0.000 1.026 413 G HN 0.611 nan 8.290 nan 0.000 0.579 414 P HA 0.574 nan 4.420 nan 0.000 0.277 414 P C 0.050 177.351 177.300 0.002 0.000 1.271 414 P CA 0.413 63.514 63.100 0.003 0.000 0.795 414 P CB 1.311 33.014 31.700 0.005 0.000 1.101 415 G N -0.965 107.836 108.800 0.002 0.000 2.361 415 G HA2 0.180 4.141 3.960 0.001 0.000 0.331 415 G HA3 0.180 4.141 3.960 0.001 0.000 0.331 415 G C -2.141 172.758 174.900 -0.002 0.000 1.324 415 G CA -0.746 44.355 45.100 0.002 0.000 0.984 415 G HN 0.639 nan 8.290 nan 0.000 0.586 416 L N 1.106 122.329 121.223 -0.001 0.000 2.288 416 L HA 0.727 5.068 4.340 0.001 0.000 0.283 416 L C -0.043 176.811 176.870 -0.028 0.000 1.072 416 L CA -0.509 54.327 54.840 -0.005 0.000 0.862 416 L CB -0.062 42.005 42.059 0.012 0.000 1.245 416 L HN 0.492 nan 8.230 nan 0.000 0.432 417 L N 4.097 125.289 121.223 -0.052 0.000 2.358 417 L HA 0.984 5.325 4.340 0.001 0.000 0.268 417 L C 0.022 176.783 176.870 -0.182 0.000 1.032 417 L CA -0.739 54.043 54.840 -0.097 0.000 0.805 417 L CB 1.630 43.651 42.059 -0.065 0.000 1.253 417 L HN 0.672 nan 8.230 nan 0.000 0.452 418 A N 1.238 123.855 122.820 -0.338 0.000 2.612 418 A HA 0.698 5.019 4.320 0.001 0.000 0.293 418 A C -2.700 174.544 177.584 -0.566 0.000 1.075 418 A CA -1.034 50.667 52.037 -0.561 0.000 0.680 418 A CB 1.728 20.113 19.000 -1.026 0.000 1.279 418 A HN 0.443 nan 8.150 nan 0.000 0.411 419 P HA 0.226 nan 4.420 nan 0.000 0.225 419 P C -0.904 176.498 177.300 0.169 0.000 1.813 419 P CA 0.421 63.506 63.100 -0.025 0.000 1.013 419 P CB -0.419 31.359 31.700 0.130 0.000 1.961 420 Y N -0.250 120.067 120.300 0.027 0.000 2.481 420 Y HA 0.205 4.756 4.550 0.001 0.000 0.247 420 Y C 1.221 177.138 175.900 0.029 0.000 1.151 420 Y CA -0.935 57.181 58.100 0.026 0.000 1.238 420 Y CB 0.208 38.673 38.460 0.008 0.000 1.179 420 Y HN 0.201 nan 8.280 nan 0.000 0.524 421 S N -2.254 113.539 115.700 0.155 0.000 2.541 421 S HA 0.467 4.938 4.470 0.001 0.000 0.271 421 S C -2.640 171.979 174.600 0.032 0.000 1.133 421 S CA -1.435 56.812 58.200 0.078 0.000 0.876 421 S CB 2.794 66.032 63.200 0.062 0.000 1.105 421 S HN -0.278 nan 8.310 nan 0.000 0.470 422 P HA -0.124 nan 4.420 nan 0.000 0.217 422 P C 1.376 178.661 177.300 -0.025 0.000 1.148 422 P CA 1.436 64.524 63.100 -0.021 0.000 0.828 422 P CB 0.139 31.823 31.700 -0.027 0.000 0.783 423 E N -0.106 120.083 120.200 -0.020 0.000 2.051 423 E HA -0.166 4.185 4.350 0.001 0.000 0.192 423 E C 1.894 178.467 176.600 -0.044 0.000 0.991 423 E CA 1.347 57.726 56.400 -0.035 0.000 0.799 423 E CB -1.010 28.673 29.700 -0.029 0.000 0.748 423 E HN 0.151 nan 8.360 nan 0.000 0.449 424 I N 0.367 120.924 120.570 -0.022 0.000 2.406 424 I HA -0.181 3.990 4.170 0.001 0.000 0.249 424 I C 1.585 177.708 176.117 0.010 0.000 1.122 424 I CA 0.758 62.050 61.300 -0.013 0.000 1.431 424 I CB -0.295 37.705 38.000 -0.000 0.000 1.087 424 I HN 0.163 nan 8.210 nan 0.000 0.424 425 N N 0.847 119.554 118.700 0.012 0.000 2.171 425 N HA -0.146 4.595 4.740 0.001 0.000 0.184 425 N C 1.399 176.906 175.510 -0.006 0.000 1.021 425 N CA 1.126 54.186 53.050 0.017 0.000 0.854 425 N CB -0.429 38.059 38.487 0.003 0.000 0.994 425 N HN 0.230 nan 8.380 nan 0.000 0.426 426 D N 0.633 121.014 120.400 -0.032 0.000 2.104 426 D HA -0.091 4.550 4.640 0.001 0.000 0.194 426 D C -0.689 175.610 176.300 -0.001 0.000 0.994 426 D CA 1.228 55.205 54.000 -0.039 0.000 0.830 426 D CB -1.525 39.246 40.800 -0.048 0.000 0.959 426 D HN 0.283 nan 8.370 nan 0.000 0.452 427 P HA -0.060 nan 4.420 nan 0.000 0.216 427 P C 1.706 179.193 177.300 0.310 0.000 1.150 427 P CA 0.809 63.913 63.100 0.006 0.000 0.837 427 P CB 0.027 31.510 31.700 -0.361 0.000 0.786 428 I N -1.922 118.845 120.570 0.328 0.000 2.193 428 I HA -0.208 3.963 4.170 0.001 0.000 0.240 428 I C 2.460 178.701 176.117 0.207 0.000 1.084 428 I CA 1.463 62.967 61.300 0.341 0.000 1.365 428 I CB -0.591 37.554 38.000 0.243 0.000 1.064 428 I HN -0.108 nan 8.210 nan 0.000 0.410 429 M N 0.480 120.152 119.600 0.121 0.000 2.080 429 M HA -0.274 4.206 4.480 0.001 0.000 0.260 429 M C 2.451 178.838 176.300 0.145 0.000 1.068 429 M CA 1.903 57.263 55.300 0.100 0.000 1.109 429 M CB -0.475 32.057 32.600 -0.113 0.000 1.342 429 M HN 0.140 nan 8.290 nan 0.000 0.405 430 K N 0.360 120.824 120.400 0.108 0.000 2.026 430 K HA -0.244 4.077 4.320 0.001 0.000 0.208 430 K C 1.867 178.531 176.600 0.106 0.000 1.048 430 K CA 1.873 58.215 56.287 0.092 0.000 0.929 430 K CB -0.017 32.520 32.500 0.063 0.000 0.713 430 K HN 0.097 nan 8.250 nan 0.000 0.439 431 E N 0.643 120.934 120.200 0.152 0.000 2.107 431 E HA -0.148 4.203 4.350 0.001 0.000 0.191 431 E C 1.853 178.510 176.600 0.096 0.000 0.982 431 E CA 0.671 57.135 56.400 0.107 0.000 0.809 431 E CB -0.210 29.572 29.700 0.137 0.000 0.756 431 E HN 0.280 nan 8.360 nan 0.000 0.459 432 L N 0.951 122.283 121.223 0.183 0.000 2.046 432 L HA -0.123 4.218 4.340 0.001 0.000 0.208 432 L C 2.256 179.278 176.870 0.254 0.000 1.077 432 L CA 1.965 56.970 54.840 0.276 0.000 0.747 432 L CB -0.454 41.769 42.059 0.272 0.000 0.896 432 L HN 0.077 nan 8.230 nan 0.000 0.432 433 K N -0.957 119.566 120.400 0.205 0.000 2.007 433 K HA -0.160 4.161 4.320 0.001 0.000 0.206 433 K C 1.749 178.381 176.600 0.052 0.000 1.047 433 K CA 1.649 58.031 56.287 0.158 0.000 0.937 433 K CB -0.093 32.456 32.500 0.082 0.000 0.718 433 K HN 0.292 nan 8.250 nan 0.000 0.438 434 D N 0.455 120.860 120.400 0.009 0.000 2.097 434 D HA -0.155 4.486 4.640 0.001 0.000 0.195 434 D C 1.802 178.036 176.300 -0.109 0.000 0.989 434 D CA 1.261 55.234 54.000 -0.044 0.000 0.827 434 D CB 0.037 40.816 40.800 -0.036 0.000 0.966 434 D HN 0.206 nan 8.370 nan 0.000 0.456 435 K N -0.937 119.339 120.400 -0.206 0.000 2.076 435 K HA -0.065 4.256 4.320 0.001 0.000 0.204 435 K C 1.081 177.346 176.600 -0.558 0.000 1.051 435 K CA 0.824 56.817 56.287 -0.489 0.000 0.949 435 K CB 0.113 32.116 32.500 -0.828 0.000 0.726 435 K HN 0.152 nan 8.250 nan 0.000 0.443 436 Y N -1.023 119.226 120.300 -0.085 0.000 2.481 436 Y HA 0.302 4.853 4.550 0.001 0.000 0.247 436 Y C 1.032 176.957 175.900 0.041 0.000 1.151 436 Y CA 0.045 58.089 58.100 -0.092 0.000 1.238 436 Y CB 1.249 39.590 38.460 -0.199 0.000 1.179 436 Y HN 0.276 nan 8.280 nan 0.000 0.524 437 G N 1.295 110.207 108.800 0.188 0.000 2.153 437 G HA2 -0.317 3.644 3.960 0.001 0.000 0.252 437 G HA3 -0.317 3.644 3.960 0.001 0.000 0.252 437 G C -0.018 175.087 174.900 0.342 0.000 0.994 437 G CA 0.224 45.463 45.100 0.233 0.000 0.698 437 G HN 0.347 nan 8.290 nan 0.000 0.521 438 I N 0.895 121.664 120.570 0.333 0.000 2.312 438 I HA 0.623 4.793 4.170 0.001 0.000 0.290 438 I C 0.286 176.614 176.117 0.351 0.000 1.008 438 I CA -1.065 60.399 61.300 0.274 0.000 1.226 438 I CB 0.640 38.771 38.000 0.218 0.000 1.371 438 I HN 0.331 nan 8.210 nan 0.000 0.468 439 Y N 4.404 124.730 120.300 0.043 0.000 2.677 439 Y HA 0.653 5.204 4.550 0.001 0.000 0.334 439 Y C -2.058 173.706 175.900 -0.226 0.000 1.196 439 Y CA -1.541 56.556 58.100 -0.005 0.000 1.059 439 Y CB 0.845 39.377 38.460 0.120 0.000 1.315 439 Y HN 0.175 nan 8.280 nan 0.000 0.455 440 L N 3.349 124.169 121.223 -0.672 0.000 2.275 440 L HA 0.418 4.759 4.340 0.001 0.000 0.288 440 L C -0.228 176.467 176.870 -0.291 0.000 1.046 440 L CA -0.473 53.966 54.840 -0.669 0.000 0.805 440 L CB 1.339 42.838 42.059 -0.934 0.000 1.193 440 L HN 0.551 nan 8.230 nan 0.000 0.426 441 K N 3.675 123.920 120.400 -0.258 0.000 2.412 441 K HA 0.156 4.477 4.320 0.001 0.000 0.284 441 K C -0.494 176.165 176.600 0.098 0.000 1.046 441 K CA 0.052 56.347 56.287 0.014 0.000 0.999 441 K CB 0.425 32.934 32.500 0.015 0.000 0.941 441 K HN 0.522 nan 8.250 nan 0.000 0.474 442 E N 3.576 123.881 120.200 0.175 0.000 2.133 442 E HA 0.214 4.565 4.350 0.001 0.000 0.274 442 E C -0.680 176.017 176.600 0.162 0.000 0.930 442 E CA -0.644 55.866 56.400 0.184 0.000 0.770 442 E CB 1.326 31.152 29.700 0.209 0.000 1.104 442 E HN 0.227 nan 8.360 nan 0.000 0.403 443 K N 1.890 122.388 120.400 0.163 0.000 2.426 443 K HA 0.432 4.753 4.320 0.001 0.000 0.251 443 K C -0.705 175.987 176.600 0.153 0.000 0.941 443 K CA -0.833 55.540 56.287 0.143 0.000 0.808 443 K CB 2.297 34.878 32.500 0.135 0.000 1.265 443 K HN 0.307 nan 8.250 nan 0.000 0.432 444 T N 1.187 115.821 114.554 0.134 0.000 2.799 444 T HA 0.201 4.552 4.350 0.001 0.000 0.286 444 T C 0.148 174.921 174.700 0.122 0.000 0.973 444 T CA -0.578 61.605 62.100 0.139 0.000 1.035 444 T CB 1.165 70.114 68.868 0.135 0.000 0.932 444 T HN 0.176 nan 8.240 nan 0.000 0.469 445 V N 3.721 123.710 119.914 0.125 0.000 2.479 445 V HA 0.340 4.461 4.120 0.001 0.000 0.281 445 V C 1.070 177.218 176.094 0.090 0.000 1.031 445 V CA -0.507 61.856 62.300 0.106 0.000 1.038 445 V CB -0.031 31.854 31.823 0.103 0.000 0.981 445 V HN 1.125 nan 8.190 nan 0.000 0.478 446 A N 0.000 122.865 122.820 0.075 0.000 2.254 446 A HA 0.000 4.321 4.320 0.001 0.000 0.244 446 A CA 0.000 52.074 52.037 0.061 0.000 0.836 446 A CB 0.000 19.029 19.000 0.049 0.000 0.831 446 A HN 0.000 nan 8.150 nan 0.000 0.486