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 2bx7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLNTTFANAK FANPFMNASG VHCMTIEDLE ELKASQAGAY ITKSSTLEKR DATA SEQUENCE EGNPLPRYVD LELGSINSMG LPNLGFDYYL DYVLKNQKEN AQEGPIFFSI DATA SEQUENCE AGMSAAENIA MLKKIQESDF SGITELNLSC PNVPGKPQLA YDFEATEKLL DATA SEQUENCE KEVFTFFTKP LGVKLPPYFD LVHFDIMAEI LNQFPLTYVN SVNSIGNGLF DATA SEQUENCE IDPEAESVVI KPKDGFGGIG GAYIKPTALA NVRAFYTRLK PEIQIIGTGG DATA SEQUENCE IETGQDAFEH LLCGATMLQI GTALHKEGPA IFDRIIKELE EIMNQKGYQS DATA SEQUENCE IADFHGKLKS L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.375 176.300 0.124 0.000 1.140 1 M CA 0.000 55.371 55.300 0.119 0.000 0.988 1 M CB 0.000 32.683 32.600 0.139 0.000 1.302 2 L N 1.372 122.668 121.223 0.121 0.000 2.640 2 L HA 0.223 4.562 4.340 -0.002 0.000 0.230 2 L C 0.153 177.067 176.870 0.074 0.000 1.123 2 L CA -0.198 54.710 54.840 0.112 0.000 0.900 2 L CB -0.763 41.390 42.059 0.156 0.000 1.146 2 L HN 0.433 nan 8.230 nan 0.000 0.484 3 N N 0.437 119.181 118.700 0.073 0.000 2.217 3 N HA -0.068 4.671 4.740 -0.002 0.000 0.268 3 N C -0.423 175.117 175.510 0.049 0.000 1.290 3 N CA 0.522 53.611 53.050 0.066 0.000 0.831 3 N CB 0.219 38.737 38.487 0.051 0.000 1.057 3 N HN -0.091 nan 8.380 nan 0.000 0.481 4 T N 1.632 116.238 114.554 0.087 0.000 2.912 4 T HA 0.376 4.725 4.350 -0.002 0.000 0.299 4 T C -0.720 174.089 174.700 0.182 0.000 1.052 4 T CA -0.669 61.486 62.100 0.092 0.000 0.996 4 T CB 1.612 70.519 68.868 0.066 0.000 1.070 4 T HN 0.536 nan 8.240 nan 0.000 0.465 5 T N 3.331 117.970 114.554 0.141 0.000 2.771 5 T HA 0.694 5.043 4.350 -0.002 0.000 0.281 5 T C -1.316 173.557 174.700 0.289 0.000 0.982 5 T CA -0.411 61.793 62.100 0.173 0.000 0.978 5 T CB 0.240 69.141 68.868 0.056 0.000 0.930 5 T HN 0.474 nan 8.240 nan 0.000 0.447 6 F N 2.201 122.280 119.950 0.214 0.000 2.615 6 F HA 0.516 5.042 4.527 -0.002 0.000 0.312 6 F C 0.105 176.044 175.800 0.232 0.000 1.119 6 F CA -0.467 57.654 58.000 0.202 0.000 0.979 6 F CB 1.122 40.229 39.000 0.178 0.000 1.266 6 F HN 0.785 nan 8.300 nan 0.000 0.444 7 A N 4.657 127.143 122.820 -0.557 0.000 2.704 7 A HA -0.303 4.016 4.320 -0.002 0.000 0.299 7 A C 1.025 178.549 177.584 -0.101 0.000 1.507 7 A CA 1.320 53.163 52.037 -0.323 0.000 0.776 7 A CB -2.226 16.620 19.000 -0.257 0.000 1.027 7 A HN 1.272 nan 8.150 nan 0.000 0.475 8 N N -3.503 115.153 118.700 -0.073 0.000 2.713 8 N HA -0.255 4.484 4.740 -0.002 0.000 0.251 8 N C 0.222 175.696 175.510 -0.060 0.000 1.117 8 N CA 1.438 54.456 53.050 -0.053 0.000 0.770 8 N CB -1.119 37.329 38.487 -0.066 0.000 1.137 8 N HN 1.926 nan 8.380 nan 0.000 0.566 9 A N 0.211 123.007 122.820 -0.039 0.000 2.330 9 A HA 0.645 4.964 4.320 -0.002 0.000 0.329 9 A C -0.013 177.411 177.584 -0.266 0.000 1.135 9 A CA -0.555 51.366 52.037 -0.193 0.000 0.817 9 A CB 1.411 20.233 19.000 -0.297 0.000 1.269 9 A HN 0.074 nan 8.150 nan 0.000 0.469 10 K N 0.812 120.967 120.400 -0.408 0.000 2.185 10 K HA 0.563 4.882 4.320 -0.002 0.000 0.269 10 K C -1.722 174.534 176.600 -0.573 0.000 0.987 10 K CA 0.122 56.229 56.287 -0.300 0.000 0.865 10 K CB 1.190 33.599 32.500 -0.151 0.000 1.090 10 K HN 0.519 nan 8.250 nan 0.000 0.450 11 F N -0.285 119.693 119.950 0.046 0.000 2.546 11 F HA 0.306 4.833 4.527 -0.001 0.000 0.320 11 F C 1.170 176.987 175.800 0.027 0.000 1.076 11 F CA -0.840 57.185 58.000 0.041 0.000 0.928 11 F CB 1.639 40.662 39.000 0.038 0.000 1.189 11 F HN 0.610 nan 8.300 nan 0.000 0.465 12 A N 2.022 124.964 122.820 0.203 0.000 2.015 12 A HA 0.024 4.343 4.320 -0.002 0.000 0.219 12 A C 0.260 177.925 177.584 0.134 0.000 1.163 12 A CA 1.680 53.797 52.037 0.132 0.000 0.646 12 A CB -0.904 18.162 19.000 0.110 0.000 0.806 12 A HN 0.874 nan 8.150 nan 0.000 0.448 13 N N -3.737 115.051 118.700 0.146 0.000 2.961 13 N HA 0.340 5.079 4.740 -0.002 0.000 0.245 13 N C -2.923 172.577 175.510 -0.017 0.000 1.404 13 N CA -1.180 51.932 53.050 0.103 0.000 0.880 13 N CB 0.925 39.535 38.487 0.205 0.000 1.461 13 N HN -0.204 nan 8.380 nan 0.000 0.510 14 P HA 0.139 nan 4.420 nan 0.000 0.245 14 P C -0.606 176.412 177.300 -0.470 0.000 1.206 14 P CA 0.386 63.241 63.100 -0.409 0.000 0.781 14 P CB -0.031 31.376 31.700 -0.488 0.000 0.994 15 F N 1.094 120.996 119.950 -0.081 0.000 2.456 15 F HA 0.299 4.825 4.527 -0.002 0.000 0.358 15 F C 1.283 177.005 175.800 -0.130 0.000 1.095 15 F CA 0.354 58.348 58.000 -0.010 0.000 1.216 15 F CB 0.142 39.274 39.000 0.219 0.000 1.125 15 F HN -0.220 nan 8.300 nan 0.000 0.549 16 M N 2.619 122.293 119.600 0.123 0.000 2.667 16 M HA 0.316 4.795 4.480 -0.002 0.000 0.286 16 M C -0.611 175.847 176.300 0.263 0.000 1.270 16 M CA -1.252 54.030 55.300 -0.031 0.000 0.826 16 M CB 2.021 34.449 32.600 -0.287 0.000 1.743 16 M HN 0.548 nan 8.290 nan 0.000 0.460 17 N N 1.115 119.955 118.700 0.233 0.000 2.482 17 N HA 0.387 5.126 4.740 -0.002 0.000 0.260 17 N C -0.950 174.598 175.510 0.063 0.000 1.236 17 N CA -0.257 52.934 53.050 0.237 0.000 0.938 17 N CB 0.817 39.434 38.487 0.216 0.000 1.128 17 N HN 0.721 nan 8.380 nan 0.000 0.448 18 A N 0.937 123.788 122.820 0.051 0.000 2.354 18 A HA 0.286 4.605 4.320 -0.002 0.000 0.269 18 A C 0.523 178.110 177.584 0.005 0.000 1.109 18 A CA -0.620 51.420 52.037 0.005 0.000 0.800 18 A CB 0.120 19.126 19.000 0.011 0.000 1.045 18 A HN 0.793 nan 8.150 nan 0.000 0.489 19 S N 0.794 116.486 115.700 -0.012 0.000 2.558 19 S HA 0.407 4.876 4.470 -0.002 0.000 0.288 19 S C 1.487 176.067 174.600 -0.033 0.000 1.318 19 S CA 1.220 59.405 58.200 -0.025 0.000 1.056 19 S CB 0.016 63.201 63.200 -0.024 0.000 0.853 19 S HN 2.438 nan 8.310 nan 0.000 0.505 20 G N 2.500 111.266 108.800 -0.055 0.000 2.234 20 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.235 20 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.235 20 G C -0.048 174.804 174.900 -0.080 0.000 0.997 20 G CA 0.079 45.137 45.100 -0.069 0.000 0.623 20 G HN 1.145 nan 8.290 nan 0.000 0.514 21 V N 0.149 120.041 119.914 -0.037 0.000 2.384 21 V HA 0.638 4.757 4.120 -0.002 0.000 0.287 21 V C 0.759 176.924 176.094 0.117 0.000 1.020 21 V CA 0.328 62.622 62.300 -0.010 0.000 0.850 21 V CB 1.151 32.976 31.823 0.002 0.000 0.987 21 V HN 0.638 nan 8.190 nan 0.000 0.436 22 H N 2.896 121.970 119.070 0.007 0.000 2.770 22 H HA -0.221 4.334 4.556 -0.002 0.000 0.309 22 H C 0.702 176.036 175.328 0.010 0.000 1.206 22 H CA 0.951 57.013 56.048 0.023 0.000 1.147 22 H CB -0.634 29.158 29.762 0.051 0.000 1.422 22 H HN 1.004 nan 8.280 nan 0.000 0.420 23 C N -2.312 117.025 119.300 0.063 0.000 3.725 23 C HA 0.347 4.806 4.460 -0.002 0.000 0.294 23 C C 1.712 176.726 174.990 0.041 0.000 2.443 23 C CA -0.158 58.892 59.018 0.053 0.000 1.613 23 C CB -1.067 26.702 27.740 0.048 0.000 3.378 23 C HN 0.542 nan 8.230 nan 0.000 0.406 24 M N 3.564 123.187 119.600 0.038 0.000 2.193 24 M HA 0.163 4.642 4.480 -0.002 0.000 0.265 24 M C 1.104 177.536 176.300 0.221 0.000 1.071 24 M CA 2.449 57.812 55.300 0.105 0.000 1.140 24 M CB -0.159 32.445 32.600 0.008 0.000 1.369 24 M HN 0.625 nan 8.290 nan 0.000 0.423 25 T N -2.676 111.940 114.554 0.104 0.000 2.949 25 T HA 0.443 4.792 4.350 -0.002 0.000 0.287 25 T C 1.199 175.921 174.700 0.036 0.000 1.034 25 T CA -0.746 61.425 62.100 0.119 0.000 1.018 25 T CB 0.727 69.615 68.868 0.033 0.000 1.135 25 T HN 0.241 nan 8.240 nan 0.000 0.532 26 I N 0.323 120.893 120.570 -0.000 0.000 2.208 26 I HA -0.144 4.025 4.170 -0.002 0.000 0.245 26 I C 2.849 178.896 176.117 -0.115 0.000 1.097 26 I CA 1.696 62.858 61.300 -0.229 0.000 1.363 26 I CB -0.290 37.646 38.000 -0.107 0.000 1.051 26 I HN 0.883 nan 8.210 nan 0.000 0.413 27 E N 0.896 121.080 120.200 -0.025 0.000 2.077 27 E HA -0.259 4.090 4.350 -0.002 0.000 0.193 27 E C 1.685 178.280 176.600 -0.007 0.000 0.989 27 E CA 1.501 57.898 56.400 -0.006 0.000 0.800 27 E CB 0.104 29.805 29.700 0.002 0.000 0.746 27 E HN 0.401 nan 8.360 nan 0.000 0.452 28 D N 0.465 120.852 120.400 -0.022 0.000 2.104 28 D HA -0.176 4.463 4.640 -0.002 0.000 0.194 28 D C 2.107 178.433 176.300 0.043 0.000 0.994 28 D CA 0.963 54.979 54.000 0.027 0.000 0.830 28 D CB -0.247 40.535 40.800 -0.030 0.000 0.959 28 D HN 0.269 nan 8.370 nan 0.000 0.452 29 L N 0.811 121.984 121.223 -0.084 0.000 2.131 29 L HA -0.138 4.201 4.340 -0.002 0.000 0.210 29 L C 2.247 178.965 176.870 -0.254 0.000 1.092 29 L CA 1.081 55.804 54.840 -0.195 0.000 0.759 29 L CB -0.331 41.535 42.059 -0.322 0.000 0.903 29 L HN 0.023 nan 8.230 nan 0.000 0.435 30 E N -0.120 120.021 120.200 -0.098 0.000 2.216 30 E HA -0.177 4.172 4.350 -0.002 0.000 0.192 30 E C 1.946 178.503 176.600 -0.072 0.000 0.988 30 E CA 0.653 57.032 56.400 -0.034 0.000 0.834 30 E CB 0.021 29.750 29.700 0.047 0.000 0.772 30 E HN 0.534 nan 8.360 nan 0.000 0.479 31 E N 0.819 120.994 120.200 -0.042 0.000 2.106 31 E HA -0.130 4.219 4.350 -0.002 0.000 0.192 31 E C 2.106 178.635 176.600 -0.118 0.000 0.984 31 E CA 0.631 57.017 56.400 -0.023 0.000 0.806 31 E CB 0.054 29.816 29.700 0.104 0.000 0.750 31 E HN 0.230 nan 8.360 nan 0.000 0.458 32 L N 0.764 121.860 121.223 -0.211 0.000 2.072 32 L HA -0.160 4.179 4.340 -0.002 0.000 0.205 32 L C 2.591 179.221 176.870 -0.401 0.000 1.079 32 L CA 1.072 55.718 54.840 -0.324 0.000 0.752 32 L CB -0.359 41.468 42.059 -0.387 0.000 0.906 32 L HN 0.042 nan 8.230 nan 0.000 0.436 33 K N 0.598 120.672 120.400 -0.544 0.000 2.044 33 K HA -0.230 4.089 4.320 -0.002 0.000 0.210 33 K C 2.048 178.598 176.600 -0.082 0.000 1.049 33 K CA 1.699 57.843 56.287 -0.239 0.000 0.927 33 K CB -0.127 32.313 32.500 -0.100 0.000 0.713 33 K HN 0.286 nan 8.250 nan 0.000 0.443 34 A N 0.766 123.538 122.820 -0.081 0.000 2.066 34 A HA -0.035 4.284 4.320 -0.002 0.000 0.218 34 A C 1.246 178.812 177.584 -0.030 0.000 1.157 34 A CA 1.022 53.039 52.037 -0.032 0.000 0.670 34 A CB -0.511 18.479 19.000 -0.017 0.000 0.804 34 A HN 0.542 nan 8.150 nan 0.000 0.453 35 S N -0.974 114.690 115.700 -0.060 0.000 2.626 35 S HA 0.158 4.627 4.470 -0.002 0.000 0.257 35 S C 0.598 175.170 174.600 -0.047 0.000 1.288 35 S CA -0.273 57.907 58.200 -0.034 0.000 0.980 35 S CB 0.325 63.513 63.200 -0.021 0.000 0.975 35 S HN 0.353 nan 8.310 nan 0.000 0.577 36 Q N 0.082 119.881 119.800 -0.002 0.000 2.444 36 Q HA 0.264 4.603 4.340 -0.002 0.000 0.206 36 Q C 0.752 176.703 176.000 -0.082 0.000 0.948 36 Q CA 0.359 56.166 55.803 0.008 0.000 0.946 36 Q CB -0.804 27.979 28.738 0.075 0.000 1.027 36 Q HN 0.798 nan 8.270 nan 0.000 0.513 37 A N 0.437 123.003 122.820 -0.422 0.000 2.567 37 A HA 0.251 4.570 4.320 -0.002 0.000 0.240 37 A C 1.509 178.974 177.584 -0.200 0.000 1.053 37 A CA 0.681 52.288 52.037 -0.716 0.000 0.755 37 A CB 0.185 18.394 19.000 -1.318 0.000 0.978 37 A HN 0.364 nan 8.150 nan 0.000 0.507 38 G N 1.491 110.252 108.800 -0.066 0.000 2.422 38 G HA2 0.333 4.292 3.960 -0.002 0.000 0.218 38 G HA3 0.333 4.292 3.960 -0.002 0.000 0.218 38 G C 0.649 175.618 174.900 0.114 0.000 1.140 38 G CA 1.474 46.610 45.100 0.060 0.000 0.775 38 G HN 1.640 nan 8.290 nan 0.000 0.545 39 A N -1.570 121.226 122.820 -0.040 0.000 2.567 39 A HA 0.796 5.115 4.320 -0.002 0.000 0.289 39 A C -1.384 176.210 177.584 0.018 0.000 1.177 39 A CA -0.668 51.389 52.037 0.032 0.000 0.694 39 A CB 0.970 19.900 19.000 -0.116 0.000 1.292 39 A HN 0.863 nan 8.150 nan 0.000 0.425 40 Y N -2.016 118.273 120.300 -0.019 0.000 2.609 40 Y HA 0.830 5.379 4.550 -0.002 0.000 0.336 40 Y C -1.190 174.743 175.900 0.055 0.000 1.129 40 Y CA -1.255 56.817 58.100 -0.046 0.000 1.040 40 Y CB 1.127 39.581 38.460 -0.010 0.000 1.310 40 Y HN 0.842 nan 8.280 nan 0.000 0.460 41 I N 2.210 122.848 120.570 0.113 0.000 2.689 41 I HA 0.586 4.755 4.170 -0.002 0.000 0.299 41 I C -0.316 175.856 176.117 0.092 0.000 1.059 41 I CA -0.777 60.579 61.300 0.093 0.000 1.055 41 I CB 2.452 40.446 38.000 -0.010 0.000 1.243 41 I HN 1.005 nan 8.210 nan 0.000 0.425 42 T N 2.271 116.812 114.554 -0.021 0.000 2.868 42 T HA 0.275 4.624 4.350 -0.002 0.000 0.292 42 T C -0.003 174.507 174.700 -0.316 0.000 1.028 42 T CA -0.666 61.297 62.100 -0.228 0.000 1.059 42 T CB 0.935 69.463 68.868 -0.567 0.000 0.991 42 T HN 0.563 nan 8.240 nan 0.000 0.531 43 K N 1.912 122.062 120.400 -0.415 0.000 2.511 43 K HA 0.064 4.383 4.320 -0.002 0.000 0.280 43 K C 0.049 176.369 176.600 -0.466 0.000 1.008 43 K CA 0.372 56.431 56.287 -0.380 0.000 1.050 43 K CB -0.404 31.906 32.500 -0.317 0.000 0.889 43 K HN 0.642 nan 8.250 nan 0.000 0.484 44 S N 2.927 118.484 115.700 -0.239 0.000 2.563 44 S HA 0.036 4.505 4.470 -0.002 0.000 0.294 44 S C -0.230 174.279 174.600 -0.152 0.000 1.279 44 S CA 0.111 58.215 58.200 -0.160 0.000 1.069 44 S CB -0.146 63.016 63.200 -0.064 0.000 0.828 44 S HN 0.718 nan 8.310 nan 0.000 0.497 45 S N 2.241 117.893 115.700 -0.079 0.000 2.607 45 S HA 0.834 5.303 4.470 -0.002 0.000 0.303 45 S C -0.139 174.556 174.600 0.159 0.000 1.086 45 S CA -0.873 57.370 58.200 0.071 0.000 0.995 45 S CB 1.688 64.998 63.200 0.183 0.000 1.084 45 S HN 0.711 nan 8.310 nan 0.000 0.507 46 T N -0.692 113.966 114.554 0.174 0.000 2.927 46 T HA 0.531 4.880 4.350 -0.002 0.000 0.286 46 T C 1.138 175.952 174.700 0.190 0.000 1.040 46 T CA -1.075 61.108 62.100 0.139 0.000 1.010 46 T CB 0.602 69.518 68.868 0.080 0.000 1.177 46 T HN 0.468 nan 8.240 nan 0.000 0.546 47 L N -0.351 120.938 121.223 0.111 0.000 2.046 47 L HA 0.040 4.379 4.340 -0.002 0.000 0.208 47 L C 0.987 177.936 176.870 0.132 0.000 1.077 47 L CA 1.412 56.313 54.840 0.102 0.000 0.747 47 L CB -0.116 41.949 42.059 0.011 0.000 0.896 47 L HN 0.650 nan 8.230 nan 0.000 0.432 48 E N 0.170 120.424 120.200 0.091 0.000 2.212 48 E HA 0.162 4.512 4.350 -0.002 0.000 0.270 48 E C -0.603 176.039 176.600 0.069 0.000 0.956 48 E CA -0.605 55.839 56.400 0.073 0.000 0.825 48 E CB 1.446 31.171 29.700 0.042 0.000 1.167 48 E HN -0.009 nan 8.360 nan 0.000 0.400 49 K N 2.160 122.587 120.400 0.044 0.000 2.527 49 K HA -0.022 4.297 4.320 -0.002 0.000 0.278 49 K C -0.454 176.153 176.600 0.011 0.000 0.981 49 K CA 0.578 56.872 56.287 0.011 0.000 1.009 49 K CB 0.501 32.982 32.500 -0.033 0.000 0.895 49 K HN 0.346 nan 8.250 nan 0.000 0.493 50 R N 3.172 123.677 120.500 0.008 0.000 2.575 50 R HA 0.053 4.392 4.340 -0.002 0.000 0.293 50 R C 0.277 176.574 176.300 -0.006 0.000 0.983 50 R CA -0.629 55.475 56.100 0.006 0.000 0.887 50 R CB 1.555 31.865 30.300 0.017 0.000 1.184 50 R HN 0.812 nan 8.270 nan 0.000 0.445 51 E N 1.871 122.066 120.200 -0.007 0.000 2.150 51 E HA -0.065 4.284 4.350 -0.002 0.000 0.193 51 E C 0.657 177.255 176.600 -0.004 0.000 0.985 51 E CA 1.179 57.572 56.400 -0.010 0.000 0.814 51 E CB 0.174 29.870 29.700 -0.008 0.000 0.752 51 E HN 0.867 nan 8.360 nan 0.000 0.466 52 G N 0.427 109.228 108.800 0.002 0.000 2.660 52 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.215 52 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.215 52 G C -0.555 174.352 174.900 0.010 0.000 1.345 52 G CA -0.203 44.901 45.100 0.006 0.000 0.877 52 G HN 0.266 nan 8.290 nan 0.000 0.549 53 N N 1.553 120.263 118.700 0.016 0.000 2.445 53 N HA 0.577 5.316 4.740 -0.002 0.000 0.264 53 N C -2.156 173.368 175.510 0.022 0.000 1.227 53 N CA -0.865 52.197 53.050 0.021 0.000 0.963 53 N CB 0.294 38.799 38.487 0.029 0.000 1.188 53 N HN 0.389 nan 8.380 nan 0.000 0.491 54 P HA 0.120 nan 4.420 nan 0.000 0.270 54 P C -0.362 176.957 177.300 0.032 0.000 1.223 54 P CA -0.216 62.898 63.100 0.024 0.000 0.785 54 P CB 0.542 32.255 31.700 0.022 0.000 0.923 55 L N 3.221 124.463 121.223 0.031 0.000 2.399 55 L HA 0.500 4.839 4.340 -0.002 0.000 0.265 55 L C -1.921 174.972 176.870 0.037 0.000 1.089 55 L CA -1.634 53.230 54.840 0.039 0.000 0.802 55 L CB -0.376 41.705 42.059 0.036 0.000 1.180 55 L HN 0.338 nan 8.230 nan 0.000 0.454 56 P HA 0.292 nan 4.420 nan 0.000 0.279 56 P C -0.573 176.764 177.300 0.062 0.000 1.239 56 P CA -0.458 62.675 63.100 0.056 0.000 0.789 56 P CB 0.584 32.314 31.700 0.051 0.000 0.933 57 R N 1.040 121.593 120.500 0.088 0.000 2.549 57 R HA 0.265 4.604 4.340 -0.002 0.000 0.361 57 R C -0.908 175.484 176.300 0.153 0.000 0.969 57 R CA -0.380 55.777 56.100 0.094 0.000 1.158 57 R CB 0.255 30.602 30.300 0.079 0.000 1.456 57 R HN 0.443 nan 8.270 nan 0.000 0.540 58 Y N 0.363 120.675 120.300 0.021 0.000 2.442 58 Y HA 0.505 5.054 4.550 -0.001 0.000 0.330 58 Y C -1.912 174.006 175.900 0.029 0.000 1.100 58 Y CA -0.916 57.198 58.100 0.023 0.000 1.034 58 Y CB 2.170 40.652 38.460 0.038 0.000 1.285 58 Y HN -0.144 nan 8.280 nan 0.000 0.440 59 V N 5.279 124.785 119.914 -0.680 0.000 2.686 59 V HA 0.298 4.417 4.120 -0.002 0.000 0.306 59 V C -1.002 174.667 176.094 -0.710 0.000 1.065 59 V CA -1.042 60.972 62.300 -0.476 0.000 0.894 59 V CB 1.891 33.547 31.823 -0.278 0.000 1.004 59 V HN 0.737 nan 8.190 nan 0.000 0.424 60 D N 4.309 124.500 120.400 -0.349 0.000 2.425 60 D HA 0.474 5.113 4.640 -0.002 0.000 0.247 60 D C -0.351 175.799 176.300 -0.250 0.000 1.147 60 D CA 0.474 54.359 54.000 -0.191 0.000 0.879 60 D CB 1.253 42.054 40.800 0.001 0.000 1.179 60 D HN 0.312 nan 8.370 nan 0.000 0.456 61 L N 1.029 122.112 121.223 -0.234 0.000 2.333 61 L HA 0.289 4.628 4.340 -0.002 0.000 0.263 61 L C 1.705 178.476 176.870 -0.165 0.000 1.014 61 L CA -0.857 53.812 54.840 -0.284 0.000 0.820 61 L CB 1.923 43.782 42.059 -0.333 0.000 1.352 61 L HN 0.344 nan 8.230 nan 0.000 0.421 62 E N 1.245 121.364 120.200 -0.135 0.000 2.130 62 E HA -0.171 4.178 4.350 -0.002 0.000 0.196 62 E C 1.135 177.636 176.600 -0.165 0.000 0.998 62 E CA 1.610 57.949 56.400 -0.102 0.000 0.806 62 E CB 0.135 29.805 29.700 -0.050 0.000 0.738 62 E HN 0.595 nan 8.360 nan 0.000 0.459 63 L N -0.884 120.160 121.223 -0.299 0.000 2.728 63 L HA 0.369 4.708 4.340 -0.002 0.000 0.238 63 L C 0.945 177.500 176.870 -0.524 0.000 1.143 63 L CA 0.103 54.618 54.840 -0.542 0.000 0.937 63 L CB 0.955 42.448 42.059 -0.943 0.000 1.225 63 L HN 0.318 nan 8.230 nan 0.000 0.507 64 G N -0.195 108.481 108.800 -0.205 0.000 2.341 64 G HA2 0.107 4.066 3.960 -0.002 0.000 0.059 64 G HA3 0.107 4.066 3.960 -0.002 0.000 0.059 64 G C -0.942 173.970 174.900 0.020 0.000 0.897 64 G CA 0.335 45.433 45.100 -0.003 0.000 1.142 64 G HN 0.184 nan 8.290 nan 0.000 0.433 65 S N -1.080 114.661 115.700 0.068 0.000 2.588 65 S HA 0.760 5.229 4.470 -0.002 0.000 0.269 65 S C -1.430 173.102 174.600 -0.113 0.000 1.157 65 S CA -0.233 57.896 58.200 -0.117 0.000 0.824 65 S CB 1.965 65.119 63.200 -0.077 0.000 1.126 65 S HN 1.626 nan 8.310 nan 0.000 0.464 66 I N 1.881 122.284 120.570 -0.278 0.000 2.582 66 I HA 0.727 4.897 4.170 -0.002 0.000 0.292 66 I C -1.883 174.120 176.117 -0.190 0.000 1.066 66 I CA -0.580 60.616 61.300 -0.173 0.000 1.053 66 I CB 1.899 39.818 38.000 -0.136 0.000 1.241 66 I HN 1.087 nan 8.210 nan 0.000 0.421 67 N N 3.209 121.885 118.700 -0.039 0.000 2.405 67 N HA 0.373 5.112 4.740 -0.002 0.000 0.274 67 N C -1.812 173.731 175.510 0.055 0.000 1.170 67 N CA -0.680 52.395 53.050 0.042 0.000 0.848 67 N CB 2.165 40.759 38.487 0.178 0.000 1.629 67 N HN 0.246 nan 8.380 nan 0.000 0.481 68 S N 2.008 117.747 115.700 0.065 0.000 2.130 68 S HA 0.258 4.727 4.470 -0.002 0.000 0.165 68 S C 0.508 175.141 174.600 0.054 0.000 1.677 68 S CA -0.678 57.558 58.200 0.060 0.000 1.227 68 S CB -0.213 63.025 63.200 0.064 0.000 1.115 68 S HN 0.603 nan 8.310 nan 0.000 0.452 69 M N 1.649 121.278 119.600 0.049 0.000 2.175 69 M HA 0.138 4.617 4.480 -0.002 0.000 0.264 69 M C 1.858 178.172 176.300 0.023 0.000 1.063 69 M CA 1.563 56.884 55.300 0.035 0.000 1.119 69 M CB -1.647 30.961 32.600 0.013 0.000 1.377 69 M HN 0.892 nan 8.290 nan 0.000 0.415 70 G N 0.835 109.647 108.800 0.020 0.000 2.160 70 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.244 70 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.244 70 G C 0.326 175.231 174.900 0.008 0.000 1.022 70 G CA 0.170 45.278 45.100 0.014 0.000 0.741 70 G HN 0.518 nan 8.290 nan 0.000 0.508 71 L N -1.578 119.647 121.223 0.003 0.000 3.713 71 L HA -0.125 4.214 4.340 -0.002 0.000 0.499 71 L C -1.391 175.481 176.870 0.005 0.000 1.281 71 L CA 0.507 55.347 54.840 -0.000 0.000 0.796 71 L CB -1.035 41.026 42.059 0.004 0.000 1.535 71 L HN 0.387 nan 8.230 nan 0.000 0.851 72 P HA 0.191 nan 4.420 nan 0.000 0.271 72 P C -0.663 176.644 177.300 0.011 0.000 1.220 72 P CA 0.201 63.302 63.100 0.000 0.000 0.768 72 P CB 1.156 32.850 31.700 -0.010 0.000 0.848 73 N N 1.221 119.939 118.700 0.031 0.000 3.127 73 N HA 0.202 4.941 4.740 -0.002 0.000 0.239 73 N C -0.408 175.133 175.510 0.052 0.000 1.407 73 N CA -0.900 52.212 53.050 0.103 0.000 0.891 73 N CB 0.260 38.833 38.487 0.144 0.000 1.447 73 N HN 0.053 nan 8.380 nan 0.000 0.507 74 L N 0.260 121.485 121.223 0.004 0.000 2.592 74 L HA 0.481 4.820 4.340 -0.002 0.000 0.227 74 L C 0.827 177.572 176.870 -0.208 0.000 1.127 74 L CA 0.509 55.139 54.840 -0.350 0.000 0.884 74 L CB -0.845 40.575 42.059 -1.064 0.000 1.065 74 L HN 1.002 nan 8.230 nan 0.000 0.457 75 G N -0.764 108.088 108.800 0.088 0.000 2.629 75 G HA2 -0.284 3.676 3.960 -0.002 0.000 0.686 75 G HA3 -0.284 3.676 3.960 -0.002 0.000 0.686 75 G C -0.148 174.949 174.900 0.328 0.000 1.232 75 G CA -0.205 45.008 45.100 0.187 0.000 0.803 75 G HN -0.003 nan 8.290 nan 0.000 0.638 76 F N 0.778 120.879 119.950 0.251 0.000 2.095 76 F HA -0.058 4.468 4.527 -0.002 0.000 0.298 76 F C 2.269 178.261 175.800 0.320 0.000 1.104 76 F CA 2.630 60.833 58.000 0.338 0.000 1.232 76 F CB 0.023 39.168 39.000 0.242 0.000 0.987 76 F HN 0.488 nan 8.300 nan 0.000 0.475 77 D N -0.702 119.858 120.400 0.267 0.000 2.149 77 D HA -0.259 4.380 4.640 -0.002 0.000 0.198 77 D C 1.981 178.311 176.300 0.050 0.000 0.990 77 D CA 1.679 55.761 54.000 0.136 0.000 0.839 77 D CB -0.807 40.104 40.800 0.185 0.000 0.948 77 D HN 0.503 nan 8.370 nan 0.000 0.460 78 Y N 0.266 120.502 120.300 -0.107 0.000 2.181 78 Y HA -0.311 4.238 4.550 -0.002 0.000 0.288 78 Y C 2.004 177.748 175.900 -0.260 0.000 1.146 78 Y CA 1.600 59.563 58.100 -0.229 0.000 1.164 78 Y CB -0.364 37.861 38.460 -0.392 0.000 0.982 78 Y HN -0.051 nan 8.280 nan 0.000 0.515 79 Y N -0.836 119.513 120.300 0.082 0.000 2.220 79 Y HA -0.171 4.378 4.550 -0.001 0.000 0.291 79 Y C 2.253 178.178 175.900 0.043 0.000 1.129 79 Y CA 1.199 59.266 58.100 -0.056 0.000 1.161 79 Y CB -0.892 37.367 38.460 -0.335 0.000 0.997 79 Y HN 0.243 nan 8.280 nan 0.000 0.522 80 L N 0.479 121.756 121.223 0.090 0.000 2.017 80 L HA -0.210 4.129 4.340 -0.002 0.000 0.208 80 L C 1.537 178.394 176.870 -0.021 0.000 1.073 80 L CA 2.022 56.828 54.840 -0.056 0.000 0.745 80 L CB -0.756 41.027 42.059 -0.461 0.000 0.894 80 L HN 0.066 nan 8.230 nan 0.000 0.432 81 D N -1.607 118.772 120.400 -0.036 0.000 2.144 81 D HA -0.246 4.393 4.640 -0.002 0.000 0.199 81 D C 1.976 178.260 176.300 -0.027 0.000 0.984 81 D CA 1.706 55.687 54.000 -0.032 0.000 0.834 81 D CB -0.436 40.340 40.800 -0.040 0.000 0.955 81 D HN 0.553 nan 8.370 nan 0.000 0.465 82 Y N 1.613 121.817 120.300 -0.159 0.000 2.181 82 Y HA -0.236 4.313 4.550 -0.001 0.000 0.288 82 Y C 2.142 178.052 175.900 0.017 0.000 1.146 82 Y CA 1.698 59.724 58.100 -0.123 0.000 1.164 82 Y CB -0.228 38.110 38.460 -0.203 0.000 0.982 82 Y HN -0.043 nan 8.280 nan 0.000 0.515 83 V N -1.370 118.592 119.914 0.081 0.000 2.548 83 V HA -0.192 3.927 4.120 -0.002 0.000 0.249 83 V C 2.139 178.264 176.094 0.052 0.000 1.055 83 V CA 1.707 64.052 62.300 0.075 0.000 1.065 83 V CB -1.017 30.974 31.823 0.280 0.000 0.681 83 V HN 0.483 nan 8.190 nan 0.000 0.462 84 L N -0.207 121.042 121.223 0.043 0.000 2.017 84 L HA -0.125 4.215 4.340 -0.002 0.000 0.208 84 L C 2.922 179.782 176.870 -0.017 0.000 1.073 84 L CA 2.143 57.012 54.840 0.048 0.000 0.745 84 L CB -0.556 41.524 42.059 0.035 0.000 0.894 84 L HN 0.270 nan 8.230 nan 0.000 0.432 85 K N -0.218 120.136 120.400 -0.077 0.000 2.148 85 K HA -0.131 4.188 4.320 -0.002 0.000 0.204 85 K C 1.771 178.292 176.600 -0.133 0.000 1.050 85 K CA 1.399 57.629 56.287 -0.096 0.000 0.942 85 K CB -0.103 32.333 32.500 -0.107 0.000 0.724 85 K HN 0.242 nan 8.250 nan 0.000 0.446 86 N N 0.953 119.514 118.700 -0.232 0.000 2.354 86 N HA -0.137 4.602 4.740 -0.002 0.000 0.179 86 N C 1.676 177.141 175.510 -0.075 0.000 1.021 86 N CA 0.811 53.732 53.050 -0.214 0.000 0.887 86 N CB 0.125 38.361 38.487 -0.418 0.000 0.974 86 N HN 0.295 nan 8.380 nan 0.000 0.437 87 Q N 0.728 120.509 119.800 -0.032 0.000 2.230 87 Q HA -0.030 4.309 4.340 -0.002 0.000 0.202 87 Q C 1.159 177.148 176.000 -0.019 0.000 0.963 87 Q CA 0.930 56.729 55.803 -0.007 0.000 0.866 87 Q CB -0.053 28.693 28.738 0.014 0.000 0.931 87 Q HN 0.159 nan 8.270 nan 0.000 0.452 88 K N 1.051 121.437 120.400 -0.022 0.000 2.147 88 K HA -0.124 4.195 4.320 -0.002 0.000 0.205 88 K C 1.717 178.305 176.600 -0.020 0.000 1.049 88 K CA 1.383 57.657 56.287 -0.021 0.000 0.936 88 K CB 0.036 32.525 32.500 -0.019 0.000 0.722 88 K HN 0.479 nan 8.250 nan 0.000 0.446 89 E N 0.901 121.087 120.200 -0.023 0.000 2.347 89 E HA -0.066 4.283 4.350 -0.002 0.000 0.196 89 E C -0.207 176.389 176.600 -0.007 0.000 1.008 89 E CA -0.077 56.314 56.400 -0.015 0.000 0.852 89 E CB -0.095 29.596 29.700 -0.016 0.000 0.783 89 E HN 0.239 nan 8.360 nan 0.000 0.505 90 N N -0.434 118.261 118.700 -0.008 0.000 2.727 90 N HA -0.225 4.514 4.740 -0.002 0.000 0.249 90 N C -0.103 175.410 175.510 0.006 0.000 1.048 90 N CA 0.874 53.920 53.050 -0.007 0.000 0.714 90 N CB -1.255 37.223 38.487 -0.014 0.000 0.959 90 N HN 0.258 nan 8.380 nan 0.000 0.544 91 A N -0.514 122.318 122.820 0.020 0.000 2.430 91 A HA 0.140 4.459 4.320 -0.002 0.000 0.243 91 A C 0.741 178.359 177.584 0.057 0.000 1.254 91 A CA 0.241 52.298 52.037 0.034 0.000 0.914 91 A CB 0.402 19.424 19.000 0.036 0.000 0.998 91 A HN 0.494 nan 8.150 nan 0.000 0.515 92 Q N -0.738 119.098 119.800 0.060 0.000 2.377 92 Q HA 0.486 4.825 4.340 -0.002 0.000 0.279 92 Q C -1.009 175.018 176.000 0.046 0.000 1.049 92 Q CA -0.794 55.060 55.803 0.084 0.000 0.825 92 Q CB 0.953 29.788 28.738 0.161 0.000 1.401 92 Q HN 0.210 nan 8.270 nan 0.000 0.404 93 E N 1.246 121.472 120.200 0.043 0.000 2.159 93 E HA 0.421 4.770 4.350 -0.002 0.000 0.272 93 E C -0.117 176.462 176.600 -0.035 0.000 1.138 93 E CA 0.881 57.276 56.400 -0.009 0.000 0.915 93 E CB -0.223 29.479 29.700 0.004 0.000 1.028 93 E HN 0.921 nan 8.360 nan 0.000 0.423 94 G N 4.564 113.276 108.800 -0.147 0.000 2.719 94 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.686 94 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.686 94 G C -2.744 172.160 174.900 0.005 0.000 1.201 94 G CA -0.587 44.348 45.100 -0.275 0.000 0.768 94 G HN 0.533 nan 8.290 nan 0.000 0.629 95 P HA 0.491 nan 4.420 nan 0.000 0.274 95 P C 0.493 177.874 177.300 0.134 0.000 1.237 95 P CA -0.388 62.724 63.100 0.020 0.000 0.793 95 P CB 0.772 32.410 31.700 -0.103 0.000 0.977 96 I N 0.590 121.208 120.570 0.080 0.000 2.720 96 I HA 0.181 4.350 4.170 -0.002 0.000 0.287 96 I C 0.527 176.824 176.117 0.300 0.000 1.090 96 I CA -0.205 61.150 61.300 0.091 0.000 1.384 96 I CB -0.046 38.009 38.000 0.093 0.000 1.420 96 I HN 0.148 nan 8.210 nan 0.000 0.575 97 F N 4.084 124.107 119.950 0.123 0.000 2.458 97 F HA 0.473 4.999 4.527 -0.001 0.000 0.330 97 F C -0.347 175.619 175.800 0.277 0.000 1.082 97 F CA -0.628 57.532 58.000 0.267 0.000 0.995 97 F CB 1.340 40.436 39.000 0.159 0.000 1.170 97 F HN 0.151 nan 8.300 nan 0.000 0.478 98 F N 1.941 122.098 119.950 0.346 0.000 2.553 98 F HA 0.445 4.971 4.527 -0.002 0.000 0.335 98 F C -0.340 175.530 175.800 0.118 0.000 1.148 98 F CA -0.681 57.392 58.000 0.123 0.000 0.963 98 F CB 1.272 40.204 39.000 -0.112 0.000 1.217 98 F HN 0.296 nan 8.300 nan 0.000 0.441 99 S N 6.968 122.707 115.700 0.065 0.000 2.525 99 S HA 0.753 5.222 4.470 -0.002 0.000 0.278 99 S C -0.435 174.235 174.600 0.117 0.000 1.234 99 S CA -0.582 57.678 58.200 0.101 0.000 1.058 99 S CB 0.245 63.436 63.200 -0.015 0.000 0.983 99 S HN 0.606 nan 8.310 nan 0.000 0.495 100 I N 1.582 122.263 120.570 0.185 0.000 2.569 100 I HA 0.890 5.059 4.170 -0.002 0.000 0.296 100 I C -0.505 175.652 176.117 0.068 0.000 1.028 100 I CA -1.113 60.291 61.300 0.173 0.000 1.082 100 I CB 2.081 40.220 38.000 0.231 0.000 1.264 100 I HN 0.602 nan 8.210 nan 0.000 0.429 101 A N 4.562 127.413 122.820 0.051 0.000 3.317 101 A HA 0.672 4.991 4.320 -0.002 0.000 0.307 101 A C 0.323 177.916 177.584 0.015 0.000 1.003 101 A CA -0.305 51.742 52.037 0.016 0.000 0.882 101 A CB -0.068 18.933 19.000 0.003 0.000 1.136 101 A HN 1.069 nan 8.150 nan 0.000 0.488 102 G N 0.753 109.557 108.800 0.007 0.000 2.391 102 G HA2 0.332 4.291 3.960 -0.002 0.000 0.234 102 G HA3 0.332 4.291 3.960 -0.002 0.000 0.234 102 G C 0.871 175.767 174.900 -0.008 0.000 1.284 102 G CA -0.324 44.775 45.100 -0.003 0.000 0.873 102 G HN 0.479 nan 8.290 nan 0.000 0.549 103 M N 1.065 120.662 119.600 -0.005 0.000 2.562 103 M HA 0.069 4.548 4.480 -0.002 0.000 0.257 103 M C 1.063 177.355 176.300 -0.012 0.000 1.099 103 M CA 0.601 55.897 55.300 -0.007 0.000 1.099 103 M CB -1.362 31.237 32.600 -0.003 0.000 1.427 103 M HN 0.614 nan 8.290 nan 0.000 0.489 104 S N -1.775 113.915 115.700 -0.017 0.000 2.638 104 S HA 0.757 5.226 4.470 -0.002 0.000 0.274 104 S C 0.708 175.293 174.600 -0.025 0.000 1.157 104 S CA -0.410 57.779 58.200 -0.019 0.000 0.826 104 S CB 1.744 64.933 63.200 -0.017 0.000 1.139 104 S HN 0.097 nan 8.310 nan 0.000 0.474 105 A N 1.304 124.111 122.820 -0.022 0.000 1.865 105 A HA 0.150 4.469 4.320 -0.002 0.000 0.217 105 A C 2.359 179.926 177.584 -0.028 0.000 1.191 105 A CA 2.321 54.343 52.037 -0.024 0.000 0.623 105 A CB -1.757 17.234 19.000 -0.014 0.000 0.826 105 A HN 1.624 nan 8.150 nan 0.000 0.444 106 A N -0.756 122.049 122.820 -0.026 0.000 1.948 106 A HA -0.234 4.085 4.320 -0.002 0.000 0.220 106 A C 2.045 179.598 177.584 -0.051 0.000 1.177 106 A CA 1.953 53.969 52.037 -0.035 0.000 0.636 106 A CB -0.540 18.441 19.000 -0.032 0.000 0.815 106 A HN 0.694 nan 8.150 nan 0.000 0.449 107 E N -0.379 119.792 120.200 -0.048 0.000 2.107 107 E HA -0.168 4.181 4.350 -0.002 0.000 0.191 107 E C 1.686 178.240 176.600 -0.077 0.000 0.982 107 E CA 0.885 57.249 56.400 -0.061 0.000 0.809 107 E CB -0.108 29.569 29.700 -0.039 0.000 0.756 107 E HN 0.590 nan 8.360 nan 0.000 0.459 108 N N 0.872 119.535 118.700 -0.061 0.000 2.120 108 N HA -0.146 4.593 4.740 -0.002 0.000 0.188 108 N C 1.842 177.309 175.510 -0.073 0.000 1.024 108 N CA 0.850 53.856 53.050 -0.073 0.000 0.852 108 N CB -0.127 38.316 38.487 -0.072 0.000 1.003 108 N HN 0.223 nan 8.380 nan 0.000 0.424 109 I N 1.500 122.048 120.570 -0.038 0.000 2.226 109 I HA -0.156 4.013 4.170 -0.002 0.000 0.245 109 I C 2.345 178.425 176.117 -0.062 0.000 1.100 109 I CA 0.578 61.895 61.300 0.028 0.000 1.374 109 I CB -1.484 36.528 38.000 0.019 0.000 1.057 109 I HN 0.001 nan 8.210 nan 0.000 0.413 110 A N 0.365 123.113 122.820 -0.121 0.000 1.902 110 A HA -0.191 4.128 4.320 -0.002 0.000 0.217 110 A C 2.398 179.829 177.584 -0.255 0.000 1.181 110 A CA 1.531 53.462 52.037 -0.178 0.000 0.623 110 A CB -0.479 18.424 19.000 -0.162 0.000 0.818 110 A HN 0.334 nan 8.150 nan 0.000 0.443 111 M N -0.729 118.685 119.600 -0.308 0.000 2.132 111 M HA -0.050 4.430 4.480 -0.002 0.000 0.263 111 M C 2.102 178.261 176.300 -0.236 0.000 1.065 111 M CA 1.229 56.208 55.300 -0.536 0.000 1.122 111 M CB -0.464 31.881 32.600 -0.426 0.000 1.365 111 M HN 0.357 nan 8.290 nan 0.000 0.411 112 L N -0.059 121.109 121.223 -0.092 0.000 2.079 112 L HA -0.238 4.101 4.340 -0.002 0.000 0.210 112 L C 2.557 179.637 176.870 0.349 0.000 1.081 112 L CA 1.137 55.994 54.840 0.028 0.000 0.752 112 L CB -0.659 41.327 42.059 -0.122 0.000 0.896 112 L HN 0.270 nan 8.230 nan 0.000 0.433 113 K N 0.344 120.829 120.400 0.141 0.000 2.057 113 K HA -0.148 4.171 4.320 -0.002 0.000 0.206 113 K C 2.080 178.710 176.600 0.049 0.000 1.050 113 K CA 1.159 57.450 56.287 0.006 0.000 0.935 113 K CB -0.120 32.213 32.500 -0.277 0.000 0.715 113 K HN 0.351 nan 8.250 nan 0.000 0.439 114 K N 0.746 121.139 120.400 -0.012 0.000 2.097 114 K HA -0.060 4.260 4.320 -0.002 0.000 0.206 114 K C 2.233 178.946 176.600 0.188 0.000 1.049 114 K CA 1.032 57.354 56.287 0.058 0.000 0.933 114 K CB -0.159 32.336 32.500 -0.008 0.000 0.717 114 K HN 0.091 nan 8.250 nan 0.000 0.442 115 I N 0.969 121.684 120.570 0.241 0.000 2.202 115 I HA -0.293 3.876 4.170 -0.002 0.000 0.242 115 I C 2.717 178.990 176.117 0.260 0.000 1.091 115 I CA 1.107 62.562 61.300 0.259 0.000 1.368 115 I CB -0.217 37.948 38.000 0.276 0.000 1.058 115 I HN 0.147 nan 8.210 nan 0.000 0.410 116 Q N 1.262 121.243 119.800 0.303 0.000 2.077 116 Q HA -0.274 4.065 4.340 -0.002 0.000 0.206 116 Q C 1.943 177.980 176.000 0.062 0.000 0.989 116 Q CA 1.919 57.781 55.803 0.099 0.000 0.853 116 Q CB -0.077 28.783 28.738 0.205 0.000 0.907 116 Q HN 0.300 nan 8.270 nan 0.000 0.418 117 E N 0.174 120.425 120.200 0.085 0.000 2.152 117 E HA 0.004 4.353 4.350 -0.002 0.000 0.192 117 E C 0.586 177.219 176.600 0.055 0.000 0.983 117 E CA 0.758 57.189 56.400 0.051 0.000 0.818 117 E CB -0.277 29.446 29.700 0.039 0.000 0.758 117 E HN 0.477 nan 8.360 nan 0.000 0.467 118 S N 0.355 116.107 115.700 0.087 0.000 2.617 118 S HA 0.055 4.524 4.470 -0.002 0.000 0.259 118 S C 0.479 175.127 174.600 0.080 0.000 1.301 118 S CA -0.505 57.749 58.200 0.089 0.000 0.984 118 S CB 0.673 63.942 63.200 0.114 0.000 0.954 118 S HN -0.125 nan 8.310 nan 0.000 0.572 119 D N -0.092 120.353 120.400 0.075 0.000 2.324 119 D HA 0.159 4.799 4.640 -0.002 0.000 0.235 119 D C -0.128 176.222 176.300 0.084 0.000 1.095 119 D CA 0.018 54.050 54.000 0.052 0.000 0.871 119 D CB -0.662 40.159 40.800 0.034 0.000 0.906 119 D HN 0.501 nan 8.370 nan 0.000 0.522 120 F N 2.099 122.032 119.950 -0.029 0.000 2.571 120 F HA 0.002 4.528 4.527 -0.002 0.000 0.384 120 F C 1.426 177.202 175.800 -0.041 0.000 1.058 120 F CA -0.378 57.602 58.000 -0.032 0.000 1.200 120 F CB 0.699 39.671 39.000 -0.047 0.000 1.077 120 F HN -0.162 nan 8.300 nan 0.000 0.558 121 S N 3.199 118.545 115.700 -0.590 0.000 2.559 121 S HA 0.397 4.867 4.470 -0.002 0.000 0.226 121 S C 0.834 174.997 174.600 -0.729 0.000 1.000 121 S CA -0.002 57.881 58.200 -0.529 0.000 0.948 121 S CB -0.366 62.669 63.200 -0.275 0.000 0.870 121 S HN 0.783 nan 8.310 nan 0.000 0.497 122 G N 1.433 109.374 108.800 -1.432 0.000 2.630 122 G HA2 0.659 4.618 3.960 -0.002 0.000 0.223 122 G HA3 0.659 4.618 3.960 -0.002 0.000 0.223 122 G C -0.477 174.030 174.900 -0.655 0.000 1.434 122 G CA -1.013 43.549 45.100 -0.897 0.000 1.057 122 G HN 0.410 nan 8.290 nan 0.000 0.570 123 I N -0.146 120.314 120.570 -0.183 0.000 2.493 123 I HA 0.338 4.507 4.170 -0.002 0.000 0.298 123 I C -0.314 176.040 176.117 0.396 0.000 0.998 123 I CA -0.452 60.848 61.300 0.001 0.000 1.137 123 I CB 2.375 40.115 38.000 -0.434 0.000 1.310 123 I HN 0.200 nan 8.210 nan 0.000 0.445 124 T N 4.287 119.094 114.554 0.421 0.000 2.824 124 T HA 0.298 4.647 4.350 -0.002 0.000 0.280 124 T C -0.535 174.339 174.700 0.291 0.000 0.995 124 T CA -0.560 61.783 62.100 0.405 0.000 1.009 124 T CB 1.472 70.531 68.868 0.317 0.000 0.955 124 T HN 0.539 nan 8.240 nan 0.000 0.452 125 E N 2.501 122.884 120.200 0.305 0.000 2.155 125 E HA 0.414 4.763 4.350 -0.002 0.000 0.264 125 E C -1.301 175.356 176.600 0.095 0.000 0.886 125 E CA -0.828 55.695 56.400 0.206 0.000 0.752 125 E CB 0.819 30.726 29.700 0.345 0.000 1.133 125 E HN 0.318 nan 8.360 nan 0.000 0.414 126 L N 5.530 126.740 121.223 -0.022 0.000 2.261 126 L HA 0.339 4.678 4.340 -0.002 0.000 0.289 126 L C -0.711 176.142 176.870 -0.028 0.000 1.059 126 L CA -0.301 54.505 54.840 -0.057 0.000 0.816 126 L CB 0.728 42.694 42.059 -0.154 0.000 1.191 126 L HN 0.426 nan 8.230 nan 0.000 0.431 127 N N 5.536 124.231 118.700 -0.007 0.000 2.415 127 N HA 0.155 4.894 4.740 -0.002 0.000 0.246 127 N C -0.230 175.265 175.510 -0.026 0.000 1.078 127 N CA -0.045 53.002 53.050 -0.005 0.000 0.942 127 N CB 0.456 38.944 38.487 0.001 0.000 1.140 127 N HN 0.761 nan 8.380 nan 0.000 0.501 128 L N 2.313 123.518 121.223 -0.030 0.000 2.848 128 L HA 0.190 4.529 4.340 -0.002 0.000 0.240 128 L C 0.588 177.413 176.870 -0.075 0.000 1.232 128 L CA -0.101 54.715 54.840 -0.040 0.000 1.031 128 L CB -0.253 41.797 42.059 -0.016 0.000 1.338 128 L HN 0.568 nan 8.230 nan 0.000 0.509 129 S N -2.968 112.682 115.700 -0.083 0.000 3.088 129 S HA 0.038 4.507 4.470 -0.002 0.000 0.249 129 S C -0.066 174.475 174.600 -0.099 0.000 0.877 129 S CA -0.569 57.549 58.200 -0.137 0.000 1.184 129 S CB -0.425 62.693 63.200 -0.137 0.000 1.170 129 S HN 0.252 nan 8.310 nan 0.000 0.603 130 C N 5.272 124.533 119.300 -0.065 0.000 2.540 130 C HA 0.548 5.007 4.460 -0.002 0.000 0.377 130 C C -1.351 173.617 174.990 -0.035 0.000 1.274 130 C CA -1.254 57.741 59.018 -0.038 0.000 1.718 130 C CB 0.347 28.073 27.740 -0.024 0.000 2.391 130 C HN 0.524 nan 8.230 nan 0.000 0.565 131 P HA 0.161 nan 4.420 nan 0.000 0.266 131 P C 0.028 177.339 177.300 0.019 0.000 1.381 131 P CA 0.602 63.700 63.100 -0.004 0.000 0.940 131 P CB 0.054 31.761 31.700 0.012 0.000 1.435 132 N N 0.190 118.899 118.700 0.015 0.000 2.291 132 N HA 0.119 4.858 4.740 -0.002 0.000 0.244 132 N C -0.294 175.226 175.510 0.018 0.000 1.216 132 N CA 0.041 53.106 53.050 0.026 0.000 0.879 132 N CB 1.666 40.172 38.487 0.031 0.000 1.167 132 N HN 0.049 nan 8.380 nan 0.000 0.515 133 V N -0.853 119.066 119.914 0.008 0.000 2.349 133 V HA 0.619 4.738 4.120 -0.002 0.000 0.284 133 V C -2.740 173.353 176.094 -0.001 0.000 1.014 133 V CA -2.298 60.004 62.300 0.003 0.000 0.826 133 V CB 1.647 33.469 31.823 -0.001 0.000 1.009 133 V HN -0.131 nan 8.190 nan 0.000 0.431 134 P HA 0.503 nan 4.420 nan 0.000 0.268 134 P C 0.937 178.229 177.300 -0.013 0.000 1.485 134 P CA 0.858 63.952 63.100 -0.010 0.000 1.102 134 P CB 0.567 32.262 31.700 -0.009 0.000 1.501 135 G N 2.417 111.207 108.800 -0.016 0.000 2.738 135 G HA2 -0.154 3.805 3.960 -0.002 0.000 0.195 135 G HA3 -0.154 3.805 3.960 -0.002 0.000 0.195 135 G C 0.049 174.942 174.900 -0.013 0.000 1.001 135 G CA -0.554 44.537 45.100 -0.015 0.000 0.759 135 G HN 0.513 nan 8.290 nan 0.000 0.494 136 K N 2.398 122.791 120.400 -0.012 0.000 2.266 136 K HA 0.464 4.783 4.320 -0.002 0.000 0.274 136 K C -2.340 174.251 176.600 -0.014 0.000 1.090 136 K CA -1.677 54.602 56.287 -0.013 0.000 0.925 136 K CB 1.130 33.621 32.500 -0.015 0.000 1.225 136 K HN 0.088 nan 8.250 nan 0.000 0.458 137 P HA 0.064 nan 4.420 nan 0.000 0.280 137 P C -1.035 176.260 177.300 -0.009 0.000 1.300 137 P CA -0.257 62.845 63.100 0.002 0.000 0.785 137 P CB 0.627 32.332 31.700 0.009 0.000 0.874 138 Q N 1.583 121.359 119.800 -0.040 0.000 3.985 138 Q HA -0.185 4.154 4.340 -0.002 0.000 0.392 138 Q C 1.142 177.072 176.000 -0.117 0.000 1.089 138 Q CA -0.047 55.668 55.803 -0.147 0.000 1.233 138 Q CB 0.026 28.538 28.738 -0.377 0.000 1.159 138 Q HN 0.454 nan 8.270 nan 0.000 0.517 139 L N 3.425 124.597 121.223 -0.085 0.000 2.141 139 L HA -0.110 4.229 4.340 -0.002 0.000 0.209 139 L C 1.764 178.628 176.870 -0.010 0.000 1.094 139 L CA 2.297 57.115 54.840 -0.036 0.000 0.763 139 L CB -0.219 41.824 42.059 -0.025 0.000 0.908 139 L HN 0.727 nan 8.230 nan 0.000 0.437 140 A N -2.075 120.724 122.820 -0.035 0.000 2.235 140 A HA -0.067 4.252 4.320 -0.002 0.000 0.208 140 A C 1.226 178.952 177.584 0.236 0.000 1.172 140 A CA 0.403 52.502 52.037 0.104 0.000 0.786 140 A CB -0.722 18.338 19.000 0.099 0.000 0.804 140 A HN 0.527 nan 8.150 nan 0.000 0.479 141 Y N -0.435 119.858 120.300 -0.011 0.000 2.466 141 Y HA 0.169 4.718 4.550 -0.001 0.000 0.272 141 Y C 0.258 175.862 175.900 -0.493 0.000 1.169 141 Y CA -0.827 57.152 58.100 -0.201 0.000 1.285 141 Y CB 0.149 38.533 38.460 -0.128 0.000 1.078 141 Y HN 0.289 nan 8.280 nan 0.000 0.523 142 D N -0.405 119.894 120.400 -0.168 0.000 2.462 142 D HA 0.134 4.773 4.640 -0.002 0.000 0.249 142 D C 0.416 176.673 176.300 -0.071 0.000 1.117 142 D CA -0.375 53.513 54.000 -0.188 0.000 0.900 142 D CB -0.075 40.690 40.800 -0.059 0.000 1.039 142 D HN -0.114 nan 8.370 nan 0.000 0.516 143 F N 1.466 121.451 119.950 0.059 0.000 2.234 143 F HA -0.003 4.523 4.527 -0.002 0.000 0.299 143 F C 2.273 178.107 175.800 0.055 0.000 1.087 143 F CA 0.625 58.656 58.000 0.052 0.000 1.340 143 F CB -0.440 38.569 39.000 0.016 0.000 1.031 143 F HN 0.393 nan 8.300 nan 0.000 0.500 144 E N 0.216 120.537 120.200 0.201 0.000 2.031 144 E HA -0.164 4.185 4.350 -0.002 0.000 0.193 144 E C 2.405 179.069 176.600 0.106 0.000 0.994 144 E CA 1.194 57.674 56.400 0.133 0.000 0.800 144 E CB -0.247 29.506 29.700 0.088 0.000 0.752 144 E HN 0.270 nan 8.360 nan 0.000 0.447 145 A N -0.126 122.739 122.820 0.076 0.000 1.969 145 A HA -0.145 4.174 4.320 -0.002 0.000 0.218 145 A C 2.315 179.938 177.584 0.065 0.000 1.169 145 A CA 1.804 53.874 52.037 0.055 0.000 0.635 145 A CB -0.686 18.331 19.000 0.028 0.000 0.810 145 A HN 0.246 nan 8.150 nan 0.000 0.445 146 T N -0.663 113.950 114.554 0.099 0.000 2.777 146 T HA -0.122 4.227 4.350 -0.002 0.000 0.266 146 T C 1.879 176.648 174.700 0.115 0.000 1.040 146 T CA 1.531 63.695 62.100 0.108 0.000 1.141 146 T CB -0.146 68.830 68.868 0.179 0.000 0.868 146 T HN 0.719 nan 8.240 nan 0.000 0.444 147 E N 0.958 121.257 120.200 0.165 0.000 2.051 147 E HA -0.161 4.189 4.350 -0.002 0.000 0.192 147 E C 2.283 178.983 176.600 0.167 0.000 0.991 147 E CA 1.099 57.627 56.400 0.214 0.000 0.799 147 E CB -0.038 29.788 29.700 0.209 0.000 0.748 147 E HN 0.324 nan 8.360 nan 0.000 0.449 148 K N 0.276 120.745 120.400 0.116 0.000 2.032 148 K HA -0.210 4.109 4.320 -0.002 0.000 0.209 148 K C 2.331 178.959 176.600 0.047 0.000 1.048 148 K CA 1.391 57.729 56.287 0.085 0.000 0.927 148 K CB -0.247 32.292 32.500 0.066 0.000 0.712 148 K HN 0.154 nan 8.250 nan 0.000 0.441 149 L N 1.559 122.792 121.223 0.017 0.000 2.012 149 L HA -0.177 4.162 4.340 -0.002 0.000 0.210 149 L C 2.021 178.828 176.870 -0.105 0.000 1.073 149 L CA 1.612 56.431 54.840 -0.034 0.000 0.748 149 L CB -0.360 41.673 42.059 -0.044 0.000 0.891 149 L HN 0.228 nan 8.230 nan 0.000 0.431 150 L N -0.992 120.142 121.223 -0.148 0.000 2.141 150 L HA -0.183 4.156 4.340 -0.002 0.000 0.209 150 L C 2.580 179.240 176.870 -0.351 0.000 1.094 150 L CA 1.111 55.727 54.840 -0.374 0.000 0.763 150 L CB -0.546 41.163 42.059 -0.584 0.000 0.908 150 L HN 0.264 nan 8.230 nan 0.000 0.437 151 K N 0.035 120.402 120.400 -0.055 0.000 2.057 151 K HA -0.243 4.076 4.320 -0.002 0.000 0.207 151 K C 2.040 178.697 176.600 0.095 0.000 1.049 151 K CA 1.557 57.952 56.287 0.181 0.000 0.931 151 K CB -0.081 32.567 32.500 0.246 0.000 0.714 151 K HN 0.290 nan 8.250 nan 0.000 0.440 152 E N 0.648 120.870 120.200 0.037 0.000 2.051 152 E HA -0.167 4.182 4.350 -0.002 0.000 0.192 152 E C 1.955 178.544 176.600 -0.019 0.000 0.991 152 E CA 1.015 57.454 56.400 0.065 0.000 0.799 152 E CB 0.173 29.923 29.700 0.083 0.000 0.748 152 E HN 0.012 nan 8.360 nan 0.000 0.449 153 V N 0.469 120.228 119.914 -0.257 0.000 2.332 153 V HA -0.250 3.869 4.120 -0.002 0.000 0.248 153 V C 1.850 177.384 176.094 -0.935 0.000 1.055 153 V CA 1.718 63.572 62.300 -0.743 0.000 1.038 153 V CB -0.528 30.785 31.823 -0.850 0.000 0.651 153 V HN 0.296 nan 8.190 nan 0.000 0.450 154 F N 0.804 120.554 119.950 -0.333 0.000 2.811 154 F HA -0.015 4.511 4.527 -0.002 0.000 0.301 154 F C 2.371 178.129 175.800 -0.071 0.000 1.151 154 F CA 1.083 58.974 58.000 -0.183 0.000 1.412 154 F CB -1.009 37.953 39.000 -0.065 0.000 1.113 154 F HN 0.277 nan 8.300 nan 0.000 0.579 155 T N -2.892 111.706 114.554 0.073 0.000 3.118 155 T HA -0.107 4.243 4.350 -0.002 0.000 0.260 155 T C 1.196 176.019 174.700 0.205 0.000 1.139 155 T CA 1.092 63.284 62.100 0.153 0.000 1.085 155 T CB -0.662 68.317 68.868 0.185 0.000 0.934 155 T HN 0.411 nan 8.240 nan 0.000 0.518 156 F N -1.974 118.022 119.950 0.076 0.000 2.839 156 F HA 0.541 5.067 4.527 -0.002 0.000 0.355 156 F C -0.084 175.755 175.800 0.065 0.000 0.904 156 F CA -1.818 56.217 58.000 0.057 0.000 1.098 156 F CB 0.214 39.238 39.000 0.041 0.000 0.982 156 F HN 0.021 nan 8.300 nan 0.000 0.600 157 F N 3.858 123.405 119.950 -0.671 0.000 2.413 157 F HA 0.413 4.940 4.527 -0.001 0.000 0.359 157 F C 1.402 177.099 175.800 -0.171 0.000 1.122 157 F CA 0.088 57.828 58.000 -0.433 0.000 1.160 157 F CB 1.255 39.793 39.000 -0.770 0.000 1.146 157 F HN 0.222 nan 8.300 nan 0.000 0.514 158 T N 1.037 115.345 114.554 -0.410 0.000 3.040 158 T HA 0.266 4.615 4.350 -0.002 0.000 0.250 158 T C 0.678 175.204 174.700 -0.289 0.000 1.058 158 T CA -0.180 61.795 62.100 -0.209 0.000 0.988 158 T CB -0.115 68.670 68.868 -0.139 0.000 0.993 158 T HN 0.372 nan 8.240 nan 0.000 0.519 159 K N 2.022 122.008 120.400 -0.690 0.000 2.098 159 K HA 0.441 4.760 4.320 -0.002 0.000 0.244 159 K C -2.832 173.739 176.600 -0.048 0.000 1.014 159 K CA -2.352 53.673 56.287 -0.437 0.000 0.917 159 K CB 0.252 32.408 32.500 -0.574 0.000 1.072 159 K HN 0.027 nan 8.250 nan 0.000 0.477 160 P HA 0.027 nan 4.420 nan 0.000 0.267 160 P C -1.325 176.126 177.300 0.251 0.000 1.209 160 P CA -0.049 63.120 63.100 0.115 0.000 0.763 160 P CB 0.423 32.139 31.700 0.026 0.000 0.816 161 L N 3.942 125.297 121.223 0.220 0.000 2.410 161 L HA 0.796 5.135 4.340 -0.002 0.000 0.270 161 L C -0.113 176.676 176.870 -0.135 0.000 0.983 161 L CA -0.168 54.739 54.840 0.111 0.000 0.822 161 L CB 1.858 43.972 42.059 0.092 0.000 1.285 161 L HN 0.491 nan 8.230 nan 0.000 0.409 162 G N 2.881 111.395 108.800 -0.477 0.000 2.600 162 G HA2 0.668 4.627 3.960 -0.002 0.000 0.303 162 G HA3 0.668 4.627 3.960 -0.002 0.000 0.303 162 G C -1.430 173.166 174.900 -0.508 0.000 1.253 162 G CA -0.391 44.059 45.100 -1.084 0.000 0.974 162 G HN 0.881 nan 8.290 nan 0.000 0.483 163 V N -1.550 118.158 119.914 -0.343 0.000 2.540 163 V HA 0.762 4.881 4.120 -0.002 0.000 0.302 163 V C -0.488 175.602 176.094 -0.007 0.000 1.035 163 V CA -1.472 60.755 62.300 -0.121 0.000 0.873 163 V CB 1.447 33.227 31.823 -0.072 0.000 0.992 163 V HN 0.675 nan 8.190 nan 0.000 0.428 164 K N 4.819 125.242 120.400 0.038 0.000 2.248 164 K HA 0.673 4.992 4.320 -0.002 0.000 0.281 164 K C -1.018 175.608 176.600 0.044 0.000 1.054 164 K CA -0.240 56.094 56.287 0.077 0.000 0.903 164 K CB 0.684 33.228 32.500 0.074 0.000 1.077 164 K HN 0.879 nan 8.250 nan 0.000 0.474 165 L N 6.703 127.967 121.223 0.069 0.000 2.330 165 L HA 0.632 4.971 4.340 -0.002 0.000 0.271 165 L C -2.021 174.841 176.870 -0.014 0.000 1.013 165 L CA -2.471 52.406 54.840 0.062 0.000 0.816 165 L CB 1.996 44.178 42.059 0.205 0.000 1.287 165 L HN 0.668 nan 8.230 nan 0.000 0.435 166 P HA 0.274 nan 4.420 nan 0.000 0.278 166 P C -2.794 174.312 177.300 -0.324 0.000 1.266 166 P CA -1.979 60.963 63.100 -0.263 0.000 0.807 166 P CB 0.169 31.523 31.700 -0.576 0.000 1.094 167 P HA 0.205 nan 4.420 nan 0.000 0.275 167 P C -1.046 175.892 177.300 -0.603 0.000 1.227 167 P CA 0.286 63.208 63.100 -0.296 0.000 0.781 167 P CB 0.170 31.726 31.700 -0.240 0.000 0.906 168 Y N 0.733 120.816 120.300 -0.360 0.000 2.487 168 Y HA 0.441 4.990 4.550 -0.002 0.000 0.337 168 Y C 0.867 176.317 175.900 -0.749 0.000 1.076 168 Y CA -0.421 57.383 58.100 -0.494 0.000 1.115 168 Y CB 1.207 39.192 38.460 -0.791 0.000 1.235 168 Y HN 0.235 nan 8.280 nan 0.000 0.468 169 F N -0.453 119.559 119.950 0.103 0.000 2.781 169 F HA 0.262 4.789 4.527 -0.001 0.000 0.322 169 F C -0.437 175.382 175.800 0.031 0.000 1.108 169 F CA -0.448 57.613 58.000 0.102 0.000 1.179 169 F CB 0.914 39.951 39.000 0.062 0.000 1.072 169 F HN 0.388 nan 8.300 nan 0.000 0.545 170 D N 0.072 120.496 120.400 0.040 0.000 2.936 170 D HA 0.364 5.003 4.640 -0.002 0.000 0.238 170 D C 0.819 177.103 176.300 -0.026 0.000 1.248 170 D CA -0.275 53.665 54.000 -0.100 0.000 0.903 170 D CB 1.401 41.892 40.800 -0.516 0.000 1.544 170 D HN -0.086 nan 8.370 nan 0.000 0.543 171 L N 2.595 123.875 121.223 0.095 0.000 2.079 171 L HA -0.134 4.205 4.340 -0.002 0.000 0.210 171 L C 2.002 178.926 176.870 0.089 0.000 1.081 171 L CA 0.805 55.753 54.840 0.181 0.000 0.752 171 L CB -0.314 41.799 42.059 0.090 0.000 0.896 171 L HN 0.464 nan 8.230 nan 0.000 0.433 172 V N -0.700 119.214 119.914 0.000 0.000 2.427 172 V HA -0.288 3.831 4.120 -0.002 0.000 0.248 172 V C 2.281 178.386 176.094 0.018 0.000 1.051 172 V CA 1.611 63.914 62.300 0.005 0.000 1.048 172 V CB -0.789 31.042 31.823 0.014 0.000 0.666 172 V HN 0.507 nan 8.190 nan 0.000 0.456 173 H N -1.344 117.640 119.070 -0.143 0.000 2.352 173 H HA -0.181 4.374 4.556 -0.001 0.000 0.299 173 H C 2.282 177.272 175.328 -0.562 0.000 1.097 173 H CA 1.749 57.601 56.048 -0.327 0.000 1.311 173 H CB -0.148 29.513 29.762 -0.168 0.000 1.377 173 H HN 0.395 nan 8.280 nan 0.000 0.504 174 F N 1.235 121.049 119.950 -0.227 0.000 2.171 174 F HA -0.186 4.340 4.527 -0.002 0.000 0.300 174 F C 2.169 177.804 175.800 -0.276 0.000 1.090 174 F CA 1.069 58.816 58.000 -0.422 0.000 1.293 174 F CB -0.222 38.501 39.000 -0.461 0.000 1.013 174 F HN 0.135 nan 8.300 nan 0.000 0.486 175 D N 0.223 120.608 120.400 -0.025 0.000 2.117 175 D HA -0.131 4.508 4.640 -0.002 0.000 0.198 175 D C 2.503 178.741 176.300 -0.104 0.000 0.982 175 D CA 1.242 55.217 54.000 -0.043 0.000 0.828 175 D CB -0.407 40.373 40.800 -0.034 0.000 0.967 175 D HN 0.242 nan 8.370 nan 0.000 0.464 176 I N 0.480 120.915 120.570 -0.224 0.000 2.179 176 I HA -0.237 3.932 4.170 -0.002 0.000 0.242 176 I C 2.438 178.354 176.117 -0.335 0.000 1.088 176 I CA 0.762 61.849 61.300 -0.354 0.000 1.357 176 I CB -0.137 37.464 38.000 -0.665 0.000 1.051 176 I HN -0.026 nan 8.210 nan 0.000 0.409 177 M N 0.328 119.713 119.600 -0.358 0.000 2.132 177 M HA -0.121 4.358 4.480 -0.002 0.000 0.263 177 M C 2.596 178.955 176.300 0.098 0.000 1.065 177 M CA 1.812 57.041 55.300 -0.118 0.000 1.122 177 M CB -1.209 31.365 32.600 -0.043 0.000 1.365 177 M HN 0.292 nan 8.290 nan 0.000 0.411 178 A N -0.459 122.471 122.820 0.182 0.000 1.933 178 A HA -0.183 4.136 4.320 -0.002 0.000 0.218 178 A C 2.163 179.779 177.584 0.054 0.000 1.175 178 A CA 1.697 53.852 52.037 0.197 0.000 0.628 178 A CB -0.695 18.432 19.000 0.211 0.000 0.814 178 A HN 0.551 nan 8.150 nan 0.000 0.444 179 E N -0.249 119.947 120.200 -0.006 0.000 2.106 179 E HA -0.139 4.210 4.350 -0.002 0.000 0.192 179 E C 1.902 178.465 176.600 -0.061 0.000 0.984 179 E CA 1.024 57.396 56.400 -0.046 0.000 0.806 179 E CB -0.166 29.498 29.700 -0.061 0.000 0.750 179 E HN 0.689 nan 8.360 nan 0.000 0.458 180 I N 0.837 121.393 120.570 -0.022 0.000 2.142 180 I HA -0.323 3.846 4.170 -0.002 0.000 0.240 180 I C 2.432 178.595 176.117 0.077 0.000 1.078 180 I CA 1.071 62.395 61.300 0.039 0.000 1.343 180 I CB -0.188 37.884 38.000 0.120 0.000 1.046 180 I HN 0.136 nan 8.210 nan 0.000 0.405 181 L N 0.177 121.472 121.223 0.121 0.000 2.156 181 L HA -0.153 4.186 4.340 -0.002 0.000 0.208 181 L C 2.099 178.998 176.870 0.049 0.000 1.095 181 L CA 0.897 55.846 54.840 0.182 0.000 0.770 181 L CB -0.698 41.419 42.059 0.096 0.000 0.914 181 L HN 0.289 nan 8.230 nan 0.000 0.439 182 N N 0.461 119.137 118.700 -0.040 0.000 2.381 182 N HA -0.194 4.546 4.740 -0.002 0.000 0.182 182 N C 1.787 177.170 175.510 -0.212 0.000 1.025 182 N CA 0.921 53.916 53.050 -0.091 0.000 0.888 182 N CB -0.135 38.312 38.487 -0.068 0.000 0.965 182 N HN 0.566 nan 8.380 nan 0.000 0.438 183 Q N -0.643 118.924 119.800 -0.388 0.000 2.515 183 Q HA -0.011 4.328 4.340 -0.002 0.000 0.212 183 Q C -0.566 174.975 176.000 -0.765 0.000 0.970 183 Q CA 0.507 55.955 55.803 -0.592 0.000 0.941 183 Q CB -0.021 28.315 28.738 -0.670 0.000 0.998 183 Q HN 0.073 nan 8.270 nan 0.000 0.518 184 F N 1.343 121.136 119.950 -0.262 0.000 2.556 184 F HA 0.436 4.962 4.527 -0.002 0.000 0.327 184 F C -2.136 173.339 175.800 -0.543 0.000 1.059 184 F CA -3.293 54.380 58.000 -0.544 0.000 0.953 184 F CB 1.262 39.784 39.000 -0.796 0.000 1.227 184 F HN -0.133 nan 8.300 nan 0.000 0.478 185 P HA 0.166 nan 4.420 nan 0.000 0.218 185 P C -0.473 176.702 177.300 -0.208 0.000 1.793 185 P CA 0.271 63.208 63.100 -0.272 0.000 0.941 185 P CB -0.136 31.465 31.700 -0.166 0.000 1.919 186 L N 0.452 121.571 121.223 -0.173 0.000 2.416 186 L HA 0.088 4.427 4.340 -0.002 0.000 0.272 186 L C 1.822 178.710 176.870 0.031 0.000 1.161 186 L CA 0.198 55.053 54.840 0.026 0.000 0.845 186 L CB 0.406 42.487 42.059 0.037 0.000 1.119 186 L HN 0.055 nan 8.230 nan 0.000 0.464 187 T N 1.775 116.365 114.554 0.060 0.000 2.896 187 T HA -0.006 4.343 4.350 -0.002 0.000 0.263 187 T C -0.518 174.273 174.700 0.152 0.000 1.050 187 T CA 1.117 63.255 62.100 0.064 0.000 1.140 187 T CB -0.025 68.908 68.868 0.108 0.000 0.877 187 T HN 0.612 nan 8.240 nan 0.000 0.457 188 Y N -2.166 118.183 120.300 0.082 0.000 2.702 188 Y HA 0.632 5.181 4.550 -0.002 0.000 0.336 188 Y C -1.947 174.026 175.900 0.122 0.000 1.203 188 Y CA -1.802 56.378 58.100 0.134 0.000 1.072 188 Y CB 0.835 39.480 38.460 0.309 0.000 1.327 188 Y HN -0.288 nan 8.280 nan 0.000 0.456 189 V N 2.662 122.781 119.914 0.341 0.000 2.555 189 V HA 0.442 4.561 4.120 -0.002 0.000 0.302 189 V C -0.982 175.343 176.094 0.385 0.000 1.038 189 V CA -0.765 61.644 62.300 0.181 0.000 0.887 189 V CB 1.715 33.478 31.823 -0.100 0.000 0.991 189 V HN 0.756 nan 8.190 nan 0.000 0.434 190 N N 2.716 121.611 118.700 0.326 0.000 2.511 190 N HA 0.338 5.077 4.740 -0.002 0.000 0.249 190 N C -0.963 174.659 175.510 0.187 0.000 0.971 190 N CA -0.056 53.159 53.050 0.275 0.000 0.938 190 N CB 1.547 40.224 38.487 0.317 0.000 1.131 190 N HN 0.600 nan 8.380 nan 0.000 0.505 191 S N 1.891 117.712 115.700 0.201 0.000 2.449 191 S HA 0.615 5.084 4.470 -0.002 0.000 0.310 191 S C -0.225 174.493 174.600 0.197 0.000 1.096 191 S CA -0.661 57.682 58.200 0.239 0.000 1.095 191 S CB 1.032 64.457 63.200 0.375 0.000 1.007 191 S HN 0.432 nan 8.310 nan 0.000 0.474 192 V N 1.486 121.497 119.914 0.162 0.000 3.078 192 V HA 0.674 4.793 4.120 -0.002 0.000 0.311 192 V C -0.137 176.010 176.094 0.089 0.000 1.138 192 V CA -1.162 61.218 62.300 0.134 0.000 1.007 192 V CB 1.809 33.710 31.823 0.128 0.000 1.045 192 V HN 0.665 nan 8.190 nan 0.000 0.432 193 N N 1.032 119.766 118.700 0.057 0.000 2.317 193 N HA 0.228 4.967 4.740 -0.002 0.000 0.245 193 N C 0.385 175.929 175.510 0.057 0.000 1.294 193 N CA 0.177 53.250 53.050 0.038 0.000 0.924 193 N CB 1.075 39.562 38.487 -0.000 0.000 1.186 193 N HN 0.935 nan 8.380 nan 0.000 0.495 194 S N 0.454 116.188 115.700 0.056 0.000 2.558 194 S HA 0.034 4.503 4.470 -0.002 0.000 0.287 194 S C 0.611 175.274 174.600 0.104 0.000 1.321 194 S CA -0.179 58.068 58.200 0.079 0.000 1.048 194 S CB -0.003 63.236 63.200 0.064 0.000 0.844 194 S HN 0.317 nan 8.310 nan 0.000 0.512 195 I N 2.844 123.495 120.570 0.135 0.000 2.664 195 I HA 0.045 4.214 4.170 -0.002 0.000 0.284 195 I C 1.346 177.540 176.117 0.128 0.000 1.154 195 I CA -0.076 61.331 61.300 0.179 0.000 1.402 195 I CB -0.331 37.781 38.000 0.188 0.000 1.395 195 I HN 0.652 nan 8.210 nan 0.000 0.545 196 G N 5.055 113.949 108.800 0.158 0.000 2.442 196 G HA2 0.046 4.005 3.960 -0.002 0.000 0.249 196 G HA3 0.046 4.005 3.960 -0.002 0.000 0.249 196 G C 0.494 175.468 174.900 0.123 0.000 1.263 196 G CA -0.279 44.898 45.100 0.129 0.000 0.846 196 G HN 0.856 nan 8.290 nan 0.000 0.555 197 N N -0.299 118.480 118.700 0.133 0.000 2.738 197 N HA -0.141 4.598 4.740 -0.002 0.000 0.249 197 N C 0.842 176.469 175.510 0.195 0.000 1.047 197 N CA 1.088 54.271 53.050 0.222 0.000 0.707 197 N CB -0.990 37.635 38.487 0.229 0.000 0.937 197 N HN 0.935 nan 8.380 nan 0.000 0.545 198 G N -0.354 108.475 108.800 0.048 0.000 2.562 198 G HA2 0.557 4.516 3.960 -0.002 0.000 0.275 198 G HA3 0.557 4.516 3.960 -0.002 0.000 0.275 198 G C -0.244 174.527 174.900 -0.215 0.000 1.196 198 G CA -0.371 44.679 45.100 -0.084 0.000 0.908 198 G HN 0.188 nan 8.290 nan 0.000 0.524 199 L N -0.291 120.754 121.223 -0.295 0.000 2.386 199 L HA 0.766 5.105 4.340 -0.002 0.000 0.271 199 L C -1.487 175.287 176.870 -0.159 0.000 0.993 199 L CA -1.149 53.465 54.840 -0.376 0.000 0.819 199 L CB 1.826 43.524 42.059 -0.602 0.000 1.294 199 L HN 0.447 nan 8.230 nan 0.000 0.414 200 F N 5.015 124.831 119.950 -0.222 0.000 2.532 200 F HA 0.751 5.278 4.527 -0.000 0.000 0.321 200 F C -0.957 174.773 175.800 -0.118 0.000 1.089 200 F CA -0.590 57.324 58.000 -0.142 0.000 0.926 200 F CB 1.468 40.409 39.000 -0.098 0.000 1.168 200 F HN 0.333 nan 8.300 nan 0.000 0.459 201 I N 4.329 124.480 120.570 -0.698 0.000 2.498 201 I HA 0.222 4.391 4.170 -0.002 0.000 0.290 201 I C -1.217 174.658 176.117 -0.404 0.000 1.032 201 I CA -0.881 60.185 61.300 -0.391 0.000 1.073 201 I CB 1.822 39.624 38.000 -0.330 0.000 1.251 201 I HN 0.452 nan 8.210 nan 0.000 0.426 202 D N 8.666 129.015 120.400 -0.086 0.000 2.365 202 D HA 0.187 4.826 4.640 -0.002 0.000 0.237 202 D C -1.671 174.596 176.300 -0.055 0.000 1.190 202 D CA -2.136 51.861 54.000 -0.006 0.000 0.867 202 D CB 1.610 42.448 40.800 0.063 0.000 1.050 202 D HN 0.223 nan 8.370 nan 0.000 0.491 203 P HA -0.085 nan 4.420 nan 0.000 0.222 203 P C 1.082 178.363 177.300 -0.033 0.000 1.153 203 P CA 0.543 63.602 63.100 -0.068 0.000 0.798 203 P CB 0.743 32.397 31.700 -0.077 0.000 0.796 204 E N 1.332 121.523 120.200 -0.015 0.000 2.031 204 E HA -0.116 4.233 4.350 -0.002 0.000 0.193 204 E C 2.041 178.639 176.600 -0.004 0.000 0.994 204 E CA 1.729 58.126 56.400 -0.005 0.000 0.800 204 E CB -1.125 28.578 29.700 0.005 0.000 0.752 204 E HN 0.127 nan 8.360 nan 0.000 0.447 205 A N 0.071 122.891 122.820 0.000 0.000 2.208 205 A HA 0.024 4.343 4.320 -0.002 0.000 0.209 205 A C 0.098 177.679 177.584 -0.005 0.000 1.161 205 A CA 0.765 52.803 52.037 0.002 0.000 0.782 205 A CB -0.436 18.572 19.000 0.012 0.000 0.816 205 A HN 0.374 nan 8.150 nan 0.000 0.477 206 E N -0.203 119.987 120.200 -0.016 0.000 2.360 206 E HA -0.176 4.173 4.350 -0.002 0.000 0.238 206 E C -0.060 176.527 176.600 -0.023 0.000 1.186 206 E CA 0.653 57.037 56.400 -0.026 0.000 0.719 206 E CB -1.936 27.752 29.700 -0.020 0.000 1.236 206 E HN 0.527 nan 8.360 nan 0.000 0.386 207 S N -0.544 115.143 115.700 -0.021 0.000 2.564 207 S HA 0.587 5.056 4.470 -0.002 0.000 0.274 207 S C 0.007 174.602 174.600 -0.009 0.000 1.124 207 S CA -0.405 57.790 58.200 -0.009 0.000 0.869 207 S CB 1.869 65.074 63.200 0.007 0.000 1.105 207 S HN 0.596 nan 8.310 nan 0.000 0.472 208 V N 2.474 122.386 119.914 -0.004 0.000 3.376 208 V HA 0.498 4.617 4.120 -0.002 0.000 0.303 208 V C 1.219 177.340 176.094 0.046 0.000 1.100 208 V CA 0.596 62.900 62.300 0.008 0.000 1.126 208 V CB 0.829 32.653 31.823 0.001 0.000 1.085 208 V HN 1.353 nan 8.190 nan 0.000 0.480 209 V N 0.561 120.519 119.914 0.073 0.000 3.477 209 V HA 0.458 4.577 4.120 -0.002 0.000 0.297 209 V C 0.557 176.676 176.094 0.041 0.000 1.433 209 V CA 0.593 62.938 62.300 0.074 0.000 1.052 209 V CB -0.909 30.985 31.823 0.120 0.000 0.895 209 V HN 0.917 nan 8.190 nan 0.000 0.438 210 I N -2.650 117.943 120.570 0.039 0.000 2.785 210 I HA 0.623 4.792 4.170 -0.002 0.000 0.302 210 I C 0.902 177.048 176.117 0.049 0.000 1.069 210 I CA -0.945 60.379 61.300 0.039 0.000 1.045 210 I CB 2.349 40.370 38.000 0.035 0.000 1.236 210 I HN -0.039 nan 8.210 nan 0.000 0.429 211 K N 2.793 123.222 120.400 0.048 0.000 2.044 211 K HA 0.258 4.577 4.320 -0.002 0.000 0.204 211 K C -1.591 175.041 176.600 0.054 0.000 1.049 211 K CA 0.475 56.790 56.287 0.047 0.000 0.945 211 K CB -0.835 31.689 32.500 0.039 0.000 0.724 211 K HN 0.582 nan 8.250 nan 0.000 0.440 212 P HA 0.055 nan 4.420 nan 0.000 0.272 212 P C -1.173 176.176 177.300 0.081 0.000 1.223 212 P CA 0.259 63.393 63.100 0.057 0.000 0.784 212 P CB 0.685 32.416 31.700 0.052 0.000 0.923 213 K N 1.048 121.489 120.400 0.070 0.000 3.035 213 K HA -0.237 4.082 4.320 -0.002 0.000 0.262 213 K C -0.265 176.438 176.600 0.172 0.000 1.024 213 K CA 0.789 57.124 56.287 0.081 0.000 0.748 213 K CB -1.758 30.794 32.500 0.087 0.000 1.247 213 K HN 0.592 nan 8.250 nan 0.000 0.482 214 D N -1.651 118.838 120.400 0.149 0.000 2.882 214 D HA -0.235 4.404 4.640 -0.002 0.000 0.229 214 D C 0.890 177.355 176.300 0.274 0.000 1.167 214 D CA 1.854 55.975 54.000 0.203 0.000 0.759 214 D CB -1.289 39.637 40.800 0.211 0.000 1.088 214 D HN 0.877 nan 8.370 nan 0.000 0.425 215 G N -1.042 107.877 108.800 0.197 0.000 2.175 215 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.244 215 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.244 215 G C 0.188 175.115 174.900 0.045 0.000 0.982 215 G CA 0.059 45.213 45.100 0.091 0.000 0.641 215 G HN 0.344 nan 8.290 nan 0.000 0.527 216 F N 1.480 121.436 119.950 0.010 0.000 2.456 216 F HA 0.552 5.078 4.527 -0.002 0.000 0.358 216 F C 1.146 176.951 175.800 0.008 0.000 1.095 216 F CA 0.817 58.820 58.000 0.006 0.000 1.216 216 F CB 1.537 40.538 39.000 0.002 0.000 1.125 216 F HN 0.330 nan 8.300 nan 0.000 0.549 217 G N 1.154 110.027 108.800 0.123 0.000 2.692 217 G HA2 0.517 4.476 3.960 -0.002 0.000 0.291 217 G HA3 0.517 4.476 3.960 -0.002 0.000 0.291 217 G C -0.815 174.118 174.900 0.055 0.000 1.423 217 G CA -0.740 44.405 45.100 0.075 0.000 0.843 217 G HN 0.847 nan 8.290 nan 0.000 0.486 218 G N -0.198 108.632 108.800 0.051 0.000 2.378 218 G HA2 0.452 4.412 3.960 -0.002 0.000 0.255 218 G HA3 0.452 4.412 3.960 -0.002 0.000 0.255 218 G C -0.079 174.839 174.900 0.029 0.000 1.270 218 G CA -0.232 44.897 45.100 0.049 0.000 0.876 218 G HN 0.431 nan 8.290 nan 0.000 0.521 219 I N 1.806 122.393 120.570 0.028 0.000 2.385 219 I HA 0.565 4.734 4.170 -0.002 0.000 0.294 219 I C 0.869 177.039 176.117 0.089 0.000 0.988 219 I CA -0.351 60.959 61.300 0.016 0.000 1.265 219 I CB 0.923 38.880 38.000 -0.073 0.000 1.388 219 I HN 0.556 nan 8.210 nan 0.000 0.480 220 G N 2.317 111.195 108.800 0.129 0.000 2.798 220 G HA2 0.748 4.707 3.960 -0.002 0.000 0.286 220 G HA3 0.748 4.707 3.960 -0.002 0.000 0.286 220 G C -0.294 174.727 174.900 0.202 0.000 1.389 220 G CA -0.219 44.974 45.100 0.155 0.000 0.894 220 G HN 1.031 nan 8.290 nan 0.000 0.488 221 G N -1.070 107.824 108.800 0.157 0.000 2.545 221 G HA2 0.307 4.266 3.960 -0.002 0.000 0.216 221 G HA3 0.307 4.266 3.960 -0.002 0.000 0.216 221 G C 1.317 176.282 174.900 0.108 0.000 1.314 221 G CA 0.888 46.056 45.100 0.113 0.000 0.906 221 G HN 1.959 nan 8.290 nan 0.000 0.563 222 A N -1.497 121.334 122.820 0.018 0.000 1.978 222 A HA 0.078 4.397 4.320 -0.002 0.000 0.220 222 A C 2.067 179.681 177.584 0.049 0.000 1.170 222 A CA 2.684 54.721 52.037 -0.000 0.000 0.636 222 A CB -0.644 18.310 19.000 -0.076 0.000 0.810 222 A HN 1.118 nan 8.150 nan 0.000 0.448 223 Y N 0.213 120.548 120.300 0.059 0.000 2.181 223 Y HA -0.238 4.311 4.550 -0.002 0.000 0.284 223 Y C 2.109 178.062 175.900 0.088 0.000 1.179 223 Y CA 1.707 59.848 58.100 0.068 0.000 1.179 223 Y CB -0.448 38.052 38.460 0.066 0.000 0.973 223 Y HN 0.595 nan 8.280 nan 0.000 0.519 224 I N -3.049 117.679 120.570 0.263 0.000 4.018 224 I HA 0.171 4.340 4.170 -0.002 0.000 0.337 224 I C 1.952 178.175 176.117 0.177 0.000 1.327 224 I CA 0.256 61.687 61.300 0.218 0.000 1.100 224 I CB -0.103 38.021 38.000 0.207 0.000 1.025 224 I HN -0.104 nan 8.210 nan 0.000 0.396 225 K N 2.180 122.670 120.400 0.150 0.000 2.063 225 K HA -0.053 4.266 4.320 -0.002 0.000 0.208 225 K C -0.556 176.090 176.600 0.077 0.000 1.048 225 K CA 1.899 58.257 56.287 0.118 0.000 0.928 225 K CB -0.867 31.690 32.500 0.095 0.000 0.713 225 K HN 0.282 nan 8.250 nan 0.000 0.442 226 P HA -0.118 nan 4.420 nan 0.000 0.216 226 P C 0.827 178.180 177.300 0.088 0.000 1.150 226 P CA 1.487 64.630 63.100 0.073 0.000 0.837 226 P CB 0.027 31.784 31.700 0.095 0.000 0.786 227 T N -1.152 113.483 114.554 0.135 0.000 2.857 227 T HA -0.038 4.311 4.350 -0.002 0.000 0.266 227 T C 1.840 176.604 174.700 0.108 0.000 1.048 227 T CA 1.391 63.575 62.100 0.140 0.000 1.139 227 T CB -0.746 68.248 68.868 0.211 0.000 0.874 227 T HN 0.030 nan 8.240 nan 0.000 0.455 228 A N 1.462 124.356 122.820 0.124 0.000 1.855 228 A HA 0.053 4.372 4.320 -0.002 0.000 0.215 228 A C 2.276 179.918 177.584 0.096 0.000 1.191 228 A CA 1.095 53.230 52.037 0.164 0.000 0.613 228 A CB -0.905 18.244 19.000 0.249 0.000 0.829 228 A HN 0.442 nan 8.150 nan 0.000 0.442 229 L N -0.609 120.574 121.223 -0.067 0.000 2.042 229 L HA -0.252 4.087 4.340 -0.002 0.000 0.210 229 L C 3.096 179.921 176.870 -0.075 0.000 1.076 229 L CA 1.215 55.942 54.840 -0.188 0.000 0.749 229 L CB -0.622 41.307 42.059 -0.218 0.000 0.893 229 L HN 0.462 nan 8.230 nan 0.000 0.432 230 A N -0.163 122.640 122.820 -0.029 0.000 1.933 230 A HA -0.214 4.105 4.320 -0.002 0.000 0.218 230 A C 2.104 179.617 177.584 -0.119 0.000 1.175 230 A CA 1.830 53.834 52.037 -0.056 0.000 0.628 230 A CB -0.598 18.405 19.000 0.006 0.000 0.814 230 A HN 0.487 nan 8.150 nan 0.000 0.444 231 N N -0.102 118.626 118.700 0.047 0.000 2.171 231 N HA -0.101 4.638 4.740 -0.002 0.000 0.184 231 N C 1.773 177.394 175.510 0.185 0.000 1.021 231 N CA 1.513 54.672 53.050 0.182 0.000 0.854 231 N CB -0.151 38.582 38.487 0.410 0.000 0.994 231 N HN 0.276 nan 8.380 nan 0.000 0.426 232 V N 1.684 121.707 119.914 0.182 0.000 2.295 232 V HA -0.221 3.898 4.120 -0.002 0.000 0.246 232 V C 2.511 178.676 176.094 0.118 0.000 1.049 232 V CA 1.542 63.964 62.300 0.204 0.000 1.024 232 V CB -0.413 31.520 31.823 0.184 0.000 0.648 232 V HN 0.197 nan 8.190 nan 0.000 0.447 233 R N 0.847 121.338 120.500 -0.014 0.000 2.081 233 R HA -0.062 4.277 4.340 -0.002 0.000 0.235 233 R C 2.131 178.378 176.300 -0.088 0.000 1.131 233 R CA 1.913 57.990 56.100 -0.039 0.000 0.960 233 R CB -0.985 29.259 30.300 -0.093 0.000 0.856 233 R HN 0.455 nan 8.270 nan 0.000 0.436 234 A N -0.829 121.782 122.820 -0.348 0.000 1.930 234 A HA -0.056 4.263 4.320 -0.002 0.000 0.217 234 A C 1.957 179.284 177.584 -0.427 0.000 1.175 234 A CA 1.176 52.837 52.037 -0.628 0.000 0.627 234 A CB -0.626 17.458 19.000 -1.528 0.000 0.815 234 A HN 0.351 nan 8.150 nan 0.000 0.443 235 F N -2.051 117.816 119.950 -0.139 0.000 2.259 235 F HA -0.022 4.504 4.527 -0.001 0.000 0.298 235 F C 2.068 177.906 175.800 0.065 0.000 1.088 235 F CA 0.761 58.785 58.000 0.040 0.000 1.358 235 F CB -0.786 38.309 39.000 0.159 0.000 1.040 235 F HN 0.422 nan 8.300 nan 0.000 0.505 236 Y N 1.238 121.620 120.300 0.137 0.000 2.207 236 Y HA -0.262 4.287 4.550 -0.002 0.000 0.287 236 Y C 2.612 178.530 175.900 0.030 0.000 1.156 236 Y CA 2.039 60.183 58.100 0.073 0.000 1.182 236 Y CB -0.761 37.704 38.460 0.008 0.000 0.979 236 Y HN 0.103 nan 8.280 nan 0.000 0.521 237 T N -2.931 111.606 114.554 -0.028 0.000 3.129 237 T HA 0.144 4.493 4.350 -0.002 0.000 0.251 237 T C 1.542 176.188 174.700 -0.090 0.000 1.117 237 T CA 0.443 62.478 62.100 -0.107 0.000 1.034 237 T CB -0.033 68.807 68.868 -0.046 0.000 0.968 237 T HN 0.335 nan 8.240 nan 0.000 0.526 238 R N -0.415 120.065 120.500 -0.033 0.000 2.369 238 R HA 0.447 4.786 4.340 -0.002 0.000 0.210 238 R C 0.108 176.432 176.300 0.041 0.000 0.881 238 R CA -0.178 55.926 56.100 0.007 0.000 1.031 238 R CB 0.369 30.690 30.300 0.036 0.000 1.184 238 R HN 0.312 nan 8.270 nan 0.000 0.581 239 L N 3.246 124.509 121.223 0.066 0.000 2.371 239 L HA 0.200 4.539 4.340 -0.002 0.000 0.272 239 L C 0.225 177.083 176.870 -0.021 0.000 1.124 239 L CA -0.571 54.305 54.840 0.060 0.000 0.816 239 L CB 0.917 43.038 42.059 0.103 0.000 1.129 239 L HN 0.085 nan 8.230 nan 0.000 0.448 240 K N 3.527 123.913 120.400 -0.022 0.000 2.485 240 K HA 0.066 4.385 4.320 -0.002 0.000 0.277 240 K C -1.901 174.676 176.600 -0.039 0.000 0.990 240 K CA -0.980 55.282 56.287 -0.043 0.000 0.994 240 K CB 0.406 32.879 32.500 -0.046 0.000 0.906 240 K HN 0.292 nan 8.250 nan 0.000 0.488 241 P HA -0.156 nan 4.420 nan 0.000 0.223 241 P C 0.190 177.483 177.300 -0.011 0.000 1.144 241 P CA 1.150 64.230 63.100 -0.033 0.000 0.783 241 P CB 0.203 31.881 31.700 -0.038 0.000 0.771 242 E N 0.057 120.243 120.200 -0.022 0.000 2.204 242 E HA -0.039 4.310 4.350 -0.002 0.000 0.195 242 E C 0.929 177.522 176.600 -0.011 0.000 0.990 242 E CA 0.609 56.994 56.400 -0.026 0.000 0.821 242 E CB -0.578 29.098 29.700 -0.039 0.000 0.750 242 E HN 0.393 nan 8.360 nan 0.000 0.477 243 I N 2.006 122.583 120.570 0.012 0.000 2.291 243 I HA 0.104 4.273 4.170 -0.002 0.000 0.290 243 I C 0.336 176.519 176.117 0.109 0.000 1.050 243 I CA -0.395 60.935 61.300 0.051 0.000 1.245 243 I CB 0.676 38.701 38.000 0.042 0.000 1.405 243 I HN -0.023 nan 8.210 nan 0.000 0.478 244 Q N 5.263 125.147 119.800 0.140 0.000 2.308 244 Q HA 0.619 4.958 4.340 -0.002 0.000 0.207 244 Q C -0.635 175.589 176.000 0.373 0.000 1.035 244 Q CA -0.505 55.443 55.803 0.242 0.000 1.008 244 Q CB 1.855 30.702 28.738 0.182 0.000 1.168 244 Q HN 0.537 nan 8.270 nan 0.000 0.565 245 I N 0.890 121.705 120.570 0.408 0.000 2.533 245 I HA 0.370 4.539 4.170 -0.002 0.000 0.290 245 I C -0.885 175.354 176.117 0.205 0.000 1.056 245 I CA -0.542 60.956 61.300 0.329 0.000 1.057 245 I CB 1.725 39.906 38.000 0.301 0.000 1.240 245 I HN 0.384 nan 8.210 nan 0.000 0.423 246 I N 4.543 125.179 120.570 0.110 0.000 2.336 246 I HA 0.418 4.587 4.170 -0.002 0.000 0.292 246 I C 0.593 176.697 176.117 -0.021 0.000 0.991 246 I CA -0.405 60.825 61.300 -0.117 0.000 1.227 246 I CB 1.649 39.485 38.000 -0.273 0.000 1.366 246 I HN 0.630 nan 8.210 nan 0.000 0.466 247 G N 3.872 112.611 108.800 -0.101 0.000 2.335 247 G HA2 0.607 4.566 3.960 -0.002 0.000 0.316 247 G HA3 0.607 4.566 3.960 -0.002 0.000 0.316 247 G C -0.619 174.099 174.900 -0.302 0.000 1.129 247 G CA -0.143 44.899 45.100 -0.098 0.000 0.899 247 G HN 0.524 nan 8.290 nan 0.000 0.448 248 T N 0.108 114.580 114.554 -0.137 0.000 2.921 248 T HA 0.757 5.107 4.350 -0.002 0.000 0.297 248 T C -0.051 174.677 174.700 0.047 0.000 1.013 248 T CA 0.148 62.186 62.100 -0.103 0.000 0.990 248 T CB 1.828 70.686 68.868 -0.018 0.000 1.023 248 T HN 1.646 nan 8.240 nan 0.000 0.447 249 G N 0.510 109.352 108.800 0.070 0.000 2.952 249 G HA2 0.454 4.413 3.960 -0.002 0.000 0.431 249 G HA3 0.454 4.413 3.960 -0.002 0.000 0.431 249 G C 0.509 175.560 174.900 0.251 0.000 1.325 249 G CA 0.024 45.231 45.100 0.178 0.000 1.146 249 G HN 1.521 nan 8.290 nan 0.000 0.581 250 G N 0.218 109.120 108.800 0.170 0.000 2.143 250 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.248 250 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.248 250 G C 0.472 175.461 174.900 0.149 0.000 0.991 250 G CA 0.451 45.643 45.100 0.153 0.000 0.689 250 G HN 1.473 nan 8.290 nan 0.000 0.522 251 I N 0.530 121.180 120.570 0.133 0.000 2.337 251 I HA 0.376 4.545 4.170 -0.002 0.000 0.291 251 I C 1.156 177.306 176.117 0.056 0.000 1.046 251 I CA 0.263 61.638 61.300 0.126 0.000 1.324 251 I CB 1.363 39.431 38.000 0.113 0.000 1.409 251 I HN 0.331 nan 8.210 nan 0.000 0.494 252 E N 3.621 123.847 120.200 0.044 0.000 2.550 252 E HA 0.040 4.389 4.350 -0.002 0.000 0.206 252 E C 0.180 176.763 176.600 -0.028 0.000 0.845 252 E CA 0.167 56.558 56.400 -0.015 0.000 1.461 252 E CB 0.805 30.498 29.700 -0.012 0.000 1.452 252 E HN 0.698 nan 8.360 nan 0.000 0.780 253 T N -3.216 111.350 114.554 0.019 0.000 2.940 253 T HA 0.527 4.876 4.350 -0.002 0.000 0.288 253 T C 1.201 175.944 174.700 0.073 0.000 1.045 253 T CA -0.240 61.869 62.100 0.014 0.000 1.018 253 T CB 1.435 70.314 68.868 0.018 0.000 1.151 253 T HN 0.002 nan 8.240 nan 0.000 0.529 254 G N -0.534 108.305 108.800 0.065 0.000 2.432 254 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.219 254 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.219 254 G C 1.266 176.284 174.900 0.196 0.000 1.135 254 G CA 1.018 46.209 45.100 0.152 0.000 0.767 254 G HN 0.861 nan 8.290 nan 0.000 0.550 255 Q N 0.260 120.132 119.800 0.119 0.000 2.079 255 Q HA -0.132 4.207 4.340 -0.002 0.000 0.200 255 Q C 1.886 178.016 176.000 0.217 0.000 0.974 255 Q CA 1.612 57.497 55.803 0.136 0.000 0.840 255 Q CB -0.101 28.668 28.738 0.051 0.000 0.898 255 Q HN 0.379 nan 8.270 nan 0.000 0.430 256 D N 0.456 120.966 120.400 0.183 0.000 2.117 256 D HA -0.159 4.480 4.640 -0.002 0.000 0.197 256 D C 1.759 178.247 176.300 0.313 0.000 0.987 256 D CA 1.350 55.479 54.000 0.215 0.000 0.829 256 D CB -0.314 40.602 40.800 0.193 0.000 0.961 256 D HN 0.413 nan 8.370 nan 0.000 0.460 257 A N 0.830 123.853 122.820 0.339 0.000 1.883 257 A HA -0.193 4.126 4.320 -0.002 0.000 0.217 257 A C 2.139 179.934 177.584 0.351 0.000 1.186 257 A CA 1.181 53.444 52.037 0.375 0.000 0.624 257 A CB -1.154 18.173 19.000 0.545 0.000 0.822 257 A HN 0.228 nan 8.150 nan 0.000 0.444 258 F N 0.974 121.055 119.950 0.219 0.000 2.120 258 F HA -0.214 4.312 4.527 -0.002 0.000 0.300 258 F C 2.208 178.113 175.800 0.176 0.000 1.095 258 F CA 2.345 60.464 58.000 0.197 0.000 1.249 258 F CB -0.260 38.770 39.000 0.049 0.000 0.995 258 F HN 0.393 nan 8.300 nan 0.000 0.480 259 E N -1.180 119.122 120.200 0.171 0.000 2.077 259 E HA -0.235 4.115 4.350 -0.002 0.000 0.193 259 E C 2.207 178.761 176.600 -0.077 0.000 0.989 259 E CA 1.285 57.691 56.400 0.010 0.000 0.800 259 E CB -0.401 29.324 29.700 0.041 0.000 0.746 259 E HN 0.534 nan 8.360 nan 0.000 0.452 260 H N 0.391 119.455 119.070 -0.009 0.000 2.353 260 H HA -0.084 4.471 4.556 -0.001 0.000 0.300 260 H C 2.305 177.557 175.328 -0.127 0.000 1.090 260 H CA 1.115 57.136 56.048 -0.046 0.000 1.327 260 H CB 0.007 29.764 29.762 -0.009 0.000 1.383 260 H HN 0.157 nan 8.280 nan 0.000 0.508 261 L N -0.082 121.151 121.223 0.016 0.000 2.093 261 L HA -0.172 4.167 4.340 -0.002 0.000 0.208 261 L C 2.542 179.230 176.870 -0.303 0.000 1.085 261 L CA 0.287 55.062 54.840 -0.107 0.000 0.755 261 L CB -0.272 41.781 42.059 -0.010 0.000 0.904 261 L HN 0.138 nan 8.230 nan 0.000 0.435 262 L N -0.514 120.546 121.223 -0.271 0.000 2.131 262 L HA -0.222 4.117 4.340 -0.002 0.000 0.210 262 L C 2.479 179.134 176.870 -0.358 0.000 1.092 262 L CA 1.585 56.241 54.840 -0.308 0.000 0.759 262 L CB -0.639 41.227 42.059 -0.321 0.000 0.903 262 L HN 0.309 nan 8.230 nan 0.000 0.435 263 C N -0.649 118.458 119.300 -0.322 0.000 2.432 263 C HA 0.245 4.704 4.460 -0.002 0.000 0.280 263 C C 1.935 176.555 174.990 -0.617 0.000 1.353 263 C CA 0.770 59.590 59.018 -0.331 0.000 1.766 263 C CB -1.152 26.466 27.740 -0.204 0.000 1.924 263 C HN 0.829 nan 8.230 nan 0.000 0.509 264 G N -1.147 107.160 108.800 -0.822 0.000 2.273 264 G HA2 0.144 4.103 3.960 -0.002 0.000 0.162 264 G HA3 0.144 4.103 3.960 -0.002 0.000 0.162 264 G C 0.091 174.742 174.900 -0.415 0.000 1.006 264 G CA 0.035 44.316 45.100 -1.366 0.000 0.704 264 G HN 0.777 nan 8.290 nan 0.000 0.487 265 A N 0.280 123.014 122.820 -0.143 0.000 2.498 265 A HA 0.641 4.960 4.320 -0.002 0.000 0.239 265 A C 1.362 179.024 177.584 0.129 0.000 1.068 265 A CA 1.662 53.729 52.037 0.049 0.000 0.766 265 A CB 0.437 19.457 19.000 0.033 0.000 1.003 265 A HN 0.526 nan 8.150 nan 0.000 0.497 266 T N 1.955 116.574 114.554 0.108 0.000 3.045 266 T HA 0.171 4.520 4.350 -0.002 0.000 0.239 266 T C 0.822 175.377 174.700 -0.242 0.000 1.008 266 T CA 0.462 62.563 62.100 0.002 0.000 1.143 266 T CB -0.082 68.890 68.868 0.173 0.000 0.894 266 T HN 0.600 nan 8.240 nan 0.000 0.451 267 M N 1.387 120.708 119.600 -0.464 0.000 2.528 267 M HA 0.549 5.028 4.480 -0.002 0.000 0.318 267 M C -0.861 175.159 176.300 -0.465 0.000 1.195 267 M CA -0.668 54.251 55.300 -0.636 0.000 1.000 267 M CB 1.127 33.086 32.600 -1.068 0.000 1.615 267 M HN 0.074 nan 8.290 nan 0.000 0.469 268 L N 1.199 122.151 121.223 -0.452 0.000 2.410 268 L HA 0.492 4.831 4.340 -0.002 0.000 0.270 268 L C -0.524 176.227 176.870 -0.199 0.000 0.983 268 L CA -0.625 54.013 54.840 -0.336 0.000 0.822 268 L CB 2.260 44.110 42.059 -0.348 0.000 1.285 268 L HN 0.625 nan 8.230 nan 0.000 0.409 269 Q N 3.348 123.051 119.800 -0.161 0.000 2.345 269 Q HA 0.679 5.018 4.340 -0.002 0.000 0.268 269 Q C -1.162 174.840 176.000 0.004 0.000 1.054 269 Q CA -0.704 55.062 55.803 -0.062 0.000 0.835 269 Q CB 3.355 32.029 28.738 -0.107 0.000 1.339 269 Q HN 0.502 nan 8.270 nan 0.000 0.447 270 I N 1.207 121.816 120.570 0.066 0.000 2.410 270 I HA 0.336 4.505 4.170 -0.002 0.000 0.286 270 I C 0.521 176.654 176.117 0.027 0.000 1.009 270 I CA -0.394 60.923 61.300 0.029 0.000 1.111 270 I CB 1.626 39.601 38.000 -0.042 0.000 1.262 270 I HN 0.834 nan 8.210 nan 0.000 0.443 271 G N 3.085 111.903 108.800 0.030 0.000 2.548 271 G HA2 -0.015 3.944 3.960 -0.002 0.000 0.221 271 G HA3 -0.015 3.944 3.960 -0.002 0.000 0.221 271 G C 1.095 176.033 174.900 0.063 0.000 1.796 271 G CA 0.556 45.680 45.100 0.041 0.000 0.889 271 G HN 0.451 nan 8.290 nan 0.000 0.599 272 T N 2.073 116.684 114.554 0.095 0.000 2.665 272 T HA -0.144 4.205 4.350 -0.002 0.000 0.268 272 T C 2.689 177.463 174.700 0.124 0.000 1.035 272 T CA 2.113 64.307 62.100 0.156 0.000 1.151 272 T CB -0.536 68.418 68.868 0.144 0.000 0.862 272 T HN 0.398 nan 8.240 nan 0.000 0.438 273 A N 0.815 123.663 122.820 0.048 0.000 1.972 273 A HA 0.014 4.333 4.320 -0.002 0.000 0.219 273 A C 2.235 179.789 177.584 -0.050 0.000 1.169 273 A CA 1.287 53.318 52.037 -0.009 0.000 0.635 273 A CB -0.633 18.337 19.000 -0.049 0.000 0.810 273 A HN 0.445 nan 8.150 nan 0.000 0.446 274 L N -1.208 119.981 121.223 -0.057 0.000 2.109 274 L HA -0.093 4.246 4.340 -0.002 0.000 0.207 274 L C 2.250 179.146 176.870 0.043 0.000 1.086 274 L CA 2.391 57.176 54.840 -0.093 0.000 0.760 274 L CB -0.819 41.174 42.059 -0.110 0.000 0.910 274 L HN 0.598 nan 8.230 nan 0.000 0.437 275 H N -0.052 119.005 119.070 -0.022 0.000 2.353 275 H HA -0.191 4.364 4.556 -0.002 0.000 0.298 275 H C 1.901 177.218 175.328 -0.019 0.000 1.103 275 H CA 2.036 58.063 56.048 -0.036 0.000 1.293 275 H CB 0.380 30.084 29.762 -0.098 0.000 1.372 275 H HN 0.401 nan 8.280 nan 0.000 0.501 276 K N -0.060 120.349 120.400 0.016 0.000 2.076 276 K HA -0.106 4.213 4.320 -0.002 0.000 0.204 276 K C 2.104 178.664 176.600 -0.066 0.000 1.051 276 K CA 1.273 57.534 56.287 -0.043 0.000 0.949 276 K CB 0.125 32.629 32.500 0.007 0.000 0.726 276 K HN 0.350 nan 8.250 nan 0.000 0.443 277 E N -0.142 120.020 120.200 -0.064 0.000 2.389 277 E HA 0.056 4.405 4.350 -0.002 0.000 0.199 277 E C 0.305 176.857 176.600 -0.079 0.000 0.978 277 E CA 0.407 56.759 56.400 -0.080 0.000 0.912 277 E CB 0.545 30.180 29.700 -0.108 0.000 0.907 277 E HN 0.296 nan 8.360 nan 0.000 0.494 278 G N 0.819 109.578 108.800 -0.069 0.000 2.828 278 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.463 278 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.463 278 G C -2.110 172.693 174.900 -0.161 0.000 1.394 278 G CA -0.322 44.740 45.100 -0.063 0.000 0.862 278 G HN 0.112 nan 8.290 nan 0.000 0.540 279 P HA 0.141 nan 4.420 nan 0.000 0.230 279 P C 1.886 179.187 177.300 0.002 0.000 1.158 279 P CA 1.872 64.922 63.100 -0.083 0.000 0.769 279 P CB -0.013 31.615 31.700 -0.120 0.000 0.807 280 A N -0.267 122.519 122.820 -0.055 0.000 2.125 280 A HA -0.174 4.145 4.320 -0.002 0.000 0.219 280 A C 2.052 179.571 177.584 -0.108 0.000 1.156 280 A CA 0.832 52.841 52.037 -0.046 0.000 0.671 280 A CB -1.633 17.338 19.000 -0.048 0.000 0.794 280 A HN 0.232 nan 8.150 nan 0.000 0.459 281 I N -1.497 118.933 120.570 -0.232 0.000 2.248 281 I HA -0.294 3.875 4.170 -0.002 0.000 0.248 281 I C 2.043 177.926 176.117 -0.390 0.000 1.107 281 I CA 1.691 62.776 61.300 -0.359 0.000 1.373 281 I CB -0.136 37.554 38.000 -0.518 0.000 1.055 281 I HN 0.363 nan 8.210 nan 0.000 0.418 282 F N 0.989 120.837 119.950 -0.171 0.000 2.102 282 F HA -0.241 4.285 4.527 -0.001 0.000 0.298 282 F C 2.250 177.936 175.800 -0.190 0.000 1.105 282 F CA 1.972 59.845 58.000 -0.212 0.000 1.239 282 F CB -1.014 37.917 39.000 -0.115 0.000 0.991 282 F HN 0.175 nan 8.300 nan 0.000 0.474 283 D N -0.061 120.370 120.400 0.052 0.000 2.123 283 D HA -0.196 4.443 4.640 -0.002 0.000 0.196 283 D C 2.404 178.678 176.300 -0.044 0.000 0.992 283 D CA 1.255 55.262 54.000 0.012 0.000 0.833 283 D CB -0.107 40.702 40.800 0.015 0.000 0.954 283 D HN 0.081 nan 8.370 nan 0.000 0.455 284 R N 0.019 120.467 120.500 -0.086 0.000 2.073 284 R HA -0.084 4.255 4.340 -0.002 0.000 0.234 284 R C 2.491 178.714 176.300 -0.129 0.000 1.134 284 R CA 1.248 57.290 56.100 -0.097 0.000 0.952 284 R CB -0.463 29.771 30.300 -0.111 0.000 0.850 284 R HN 0.329 nan 8.270 nan 0.000 0.433 285 I N 0.423 120.851 120.570 -0.237 0.000 2.500 285 I HA -0.169 4.000 4.170 -0.002 0.000 0.252 285 I C 1.883 177.842 176.117 -0.264 0.000 1.142 285 I CA 0.767 61.878 61.300 -0.314 0.000 1.451 285 I CB 0.092 37.767 38.000 -0.542 0.000 1.093 285 I HN 0.272 nan 8.210 nan 0.000 0.430 286 I N 0.976 121.406 120.570 -0.234 0.000 2.163 286 I HA -0.359 3.810 4.170 -0.002 0.000 0.243 286 I C 2.388 178.549 176.117 0.073 0.000 1.085 286 I CA 1.635 62.958 61.300 0.038 0.000 1.347 286 I CB -0.337 37.720 38.000 0.094 0.000 1.044 286 I HN 0.127 nan 8.210 nan 0.000 0.408 287 K N 0.369 120.780 120.400 0.019 0.000 2.097 287 K HA -0.173 4.146 4.320 -0.002 0.000 0.205 287 K C 2.004 178.616 176.600 0.020 0.000 1.050 287 K CA 1.294 57.596 56.287 0.024 0.000 0.938 287 K CB -0.078 32.424 32.500 0.003 0.000 0.718 287 K HN 0.367 nan 8.250 nan 0.000 0.442 288 E N 0.661 120.863 120.200 0.002 0.000 2.051 288 E HA -0.201 4.148 4.350 -0.002 0.000 0.192 288 E C 1.954 178.578 176.600 0.041 0.000 0.991 288 E CA 0.881 57.283 56.400 0.004 0.000 0.799 288 E CB -0.060 29.633 29.700 -0.013 0.000 0.748 288 E HN 0.092 nan 8.360 nan 0.000 0.449 289 L N 1.705 122.996 121.223 0.114 0.000 2.046 289 L HA -0.177 4.163 4.340 -0.002 0.000 0.208 289 L C 1.876 178.837 176.870 0.153 0.000 1.077 289 L CA 1.816 56.774 54.840 0.196 0.000 0.747 289 L CB -0.220 42.066 42.059 0.380 0.000 0.896 289 L HN 0.045 nan 8.230 nan 0.000 0.432 290 E N -0.776 119.508 120.200 0.140 0.000 2.110 290 E HA -0.281 4.068 4.350 -0.002 0.000 0.193 290 E C 1.984 178.616 176.600 0.053 0.000 0.988 290 E CA 1.200 57.669 56.400 0.116 0.000 0.804 290 E CB -0.020 29.743 29.700 0.104 0.000 0.745 290 E HN 0.547 nan 8.360 nan 0.000 0.458 291 E N 1.235 121.445 120.200 0.017 0.000 2.106 291 E HA -0.141 4.209 4.350 -0.002 0.000 0.192 291 E C 1.813 178.367 176.600 -0.077 0.000 0.984 291 E CA 0.883 57.268 56.400 -0.025 0.000 0.806 291 E CB -0.185 29.497 29.700 -0.030 0.000 0.750 291 E HN 0.229 nan 8.360 nan 0.000 0.458 292 I N 0.000 120.506 120.570 -0.107 0.000 2.226 292 I HA -0.281 3.888 4.170 -0.002 0.000 0.245 292 I C 2.456 178.415 176.117 -0.263 0.000 1.100 292 I CA 1.237 62.389 61.300 -0.248 0.000 1.374 292 I CB -0.212 37.568 38.000 -0.367 0.000 1.057 292 I HN 0.229 nan 8.210 nan 0.000 0.413 293 M N -0.028 119.512 119.600 -0.100 0.000 2.117 293 M HA -0.197 4.282 4.480 -0.002 0.000 0.262 293 M C 2.009 178.281 176.300 -0.047 0.000 1.065 293 M CA 1.622 56.933 55.300 0.017 0.000 1.114 293 M CB -0.487 32.253 32.600 0.232 0.000 1.361 293 M HN 0.238 nan 8.290 nan 0.000 0.408 294 N N -0.017 118.662 118.700 -0.034 0.000 2.120 294 N HA -0.146 4.593 4.740 -0.002 0.000 0.188 294 N C 1.717 177.168 175.510 -0.099 0.000 1.024 294 N CA 1.121 54.148 53.050 -0.039 0.000 0.852 294 N CB -0.361 38.116 38.487 -0.017 0.000 1.003 294 N HN 0.369 nan 8.380 nan 0.000 0.424 295 Q N 0.824 120.540 119.800 -0.141 0.000 2.170 295 Q HA -0.023 4.316 4.340 -0.002 0.000 0.203 295 Q C 1.327 177.190 176.000 -0.228 0.000 0.976 295 Q CA 1.061 56.767 55.803 -0.163 0.000 0.858 295 Q CB -0.083 28.553 28.738 -0.169 0.000 0.907 295 Q HN 0.417 nan 8.270 nan 0.000 0.433 296 K N -0.891 119.295 120.400 -0.357 0.000 2.444 296 K HA 0.110 4.429 4.320 -0.002 0.000 0.193 296 K C 0.729 176.997 176.600 -0.553 0.000 1.024 296 K CA 0.464 56.408 56.287 -0.572 0.000 1.077 296 K CB 0.412 32.310 32.500 -1.002 0.000 0.833 296 K HN 0.305 nan 8.250 nan 0.000 0.517 297 G N 1.312 109.943 108.800 -0.283 0.000 2.176 297 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.252 297 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.252 297 G C -0.620 174.317 174.900 0.062 0.000 1.024 297 G CA -0.074 44.968 45.100 -0.096 0.000 0.755 297 G HN 0.150 nan 8.290 nan 0.000 0.507 298 Y N -0.261 120.084 120.300 0.076 0.000 2.320 298 Y HA 0.521 5.070 4.550 -0.002 0.000 0.334 298 Y C 1.376 177.360 175.900 0.140 0.000 1.055 298 Y CA -1.226 56.962 58.100 0.145 0.000 1.143 298 Y CB 1.422 40.025 38.460 0.238 0.000 1.193 298 Y HN 0.259 nan 8.280 nan 0.000 0.477 299 Q N 1.157 121.135 119.800 0.296 0.000 2.317 299 Q HA 0.162 4.501 4.340 -0.002 0.000 0.220 299 Q C -0.021 176.083 176.000 0.174 0.000 0.873 299 Q CA 0.123 56.042 55.803 0.194 0.000 0.936 299 Q CB 0.935 29.754 28.738 0.135 0.000 1.105 299 Q HN 0.608 nan 8.270 nan 0.000 0.520 300 S N -1.315 114.496 115.700 0.186 0.000 2.556 300 S HA 0.350 4.820 4.470 -0.002 0.000 0.271 300 S C 0.474 175.118 174.600 0.074 0.000 1.135 300 S CA -0.679 57.591 58.200 0.115 0.000 0.858 300 S CB 0.966 64.198 63.200 0.053 0.000 1.114 300 S HN 0.155 nan 8.310 nan 0.000 0.468 301 I N 2.151 122.698 120.570 -0.038 0.000 2.335 301 I HA -0.140 4.029 4.170 -0.002 0.000 0.251 301 I C 2.768 178.568 176.117 -0.529 0.000 1.129 301 I CA 1.638 62.714 61.300 -0.372 0.000 1.402 301 I CB -0.555 37.273 38.000 -0.287 0.000 1.069 301 I HN 0.857 nan 8.210 nan 0.000 0.424 302 A N 0.263 122.931 122.820 -0.252 0.000 2.070 302 A HA -0.228 4.091 4.320 -0.002 0.000 0.220 302 A C 1.828 179.306 177.584 -0.177 0.000 1.159 302 A CA 1.778 53.702 52.037 -0.188 0.000 0.656 302 A CB -0.503 18.438 19.000 -0.100 0.000 0.800 302 A HN 0.352 nan 8.150 nan 0.000 0.453 303 D N -0.782 119.511 120.400 -0.178 0.000 2.218 303 D HA -0.116 4.523 4.640 -0.002 0.000 0.204 303 D C 1.085 177.225 176.300 -0.266 0.000 0.976 303 D CA 1.709 55.588 54.000 -0.203 0.000 0.853 303 D CB -0.185 40.463 40.800 -0.254 0.000 0.939 303 D HN 0.769 nan 8.370 nan 0.000 0.481 304 F N -2.346 117.379 119.950 -0.375 0.000 2.915 304 F HA 0.228 4.754 4.527 -0.002 0.000 0.347 304 F C 0.397 176.065 175.800 -0.220 0.000 1.104 304 F CA -0.823 56.990 58.000 -0.313 0.000 1.126 304 F CB -0.870 37.926 39.000 -0.341 0.000 1.145 304 F HN -0.171 nan 8.300 nan 0.000 0.541 305 H N 2.303 120.989 119.070 -0.640 0.000 3.107 305 H HA 0.292 4.847 4.556 -0.001 0.000 0.301 305 H C 1.402 176.543 175.328 -0.312 0.000 0.981 305 H CA 1.615 57.353 56.048 -0.515 0.000 1.443 305 H CB 0.760 30.273 29.762 -0.415 0.000 1.479 305 H HN 0.715 nan 8.280 nan 0.000 0.564 306 G N 5.108 113.360 108.800 -0.913 0.000 2.168 306 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.263 306 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.263 306 G C 0.904 175.627 174.900 -0.295 0.000 0.977 306 G CA 0.584 45.194 45.100 -0.817 0.000 0.659 306 G HN 0.678 nan 8.290 nan 0.000 0.533 307 K N -0.332 119.953 120.400 -0.193 0.000 2.520 307 K HA 0.283 4.602 4.320 -0.002 0.000 0.205 307 K C 0.928 177.503 176.600 -0.041 0.000 1.035 307 K CA -0.533 55.717 56.287 -0.062 0.000 1.188 307 K CB 0.320 32.814 32.500 -0.011 0.000 0.894 307 K HN 0.389 nan 8.250 nan 0.000 0.497 308 L N 2.333 123.504 121.223 -0.087 0.000 2.601 308 L HA -0.080 4.259 4.340 -0.002 0.000 0.277 308 L C -0.316 176.546 176.870 -0.014 0.000 1.219 308 L CA 0.864 55.671 54.840 -0.055 0.000 0.915 308 L CB 0.066 42.074 42.059 -0.086 0.000 1.160 308 L HN -0.019 nan 8.230 nan 0.000 0.494 309 K N 4.017 124.421 120.400 0.008 0.000 2.201 309 K HA 0.348 4.667 4.320 -0.002 0.000 0.278 309 K C 0.095 176.701 176.600 0.010 0.000 1.027 309 K CA -0.494 55.803 56.287 0.017 0.000 0.909 309 K CB 0.879 33.397 32.500 0.030 0.000 1.062 309 K HN 0.723 nan 8.250 nan 0.000 0.465 310 S N 2.311 118.017 115.700 0.008 0.000 2.614 310 S HA 0.277 4.747 4.470 -0.002 0.000 0.265 310 S C 0.573 175.179 174.600 0.011 0.000 1.303 310 S CA -0.750 57.454 58.200 0.006 0.000 1.000 310 S CB 0.577 63.779 63.200 0.003 0.000 0.935 310 S HN 0.350 nan 8.310 nan 0.000 0.551 311 L N 0.000 121.229 121.223 0.009 0.000 2.949 311 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 311 L CA 0.000 54.846 54.840 0.011 0.000 0.813 311 L CB 0.000 42.065 42.059 0.010 0.000 0.961 311 L HN 0.000 nan 8.230 nan 0.000 0.502