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 1khv_1_B DATA FIRST_RESID 5 DATA SEQUENCE FCGEPIDYRG ITAHRLVGAE PRPPVSGTRY AKVPGVPDEY KTGYRPANLG DATA SEQUENCE RSDPDSDKSL MNIAVKNLQV YQQEPKLDKV DEFIERAAAD VLGYLRFLTK DATA SEQUENCE GERQANLNFK AAFNTLDLST SCGPFVPGKK IDHVKDGVMD QVLAKHLYKC DATA SEQUENCE WSVANSGKAL HHIYACGLKD ELRPLDKVKE GKKRLLWGCD VGVAVCAAAV DATA SEQUENCE FHNICYKLKM VARFGPIAVG VDMTSRDVDV IINNLTSKAS DFLCLDYSKW DATA SEQUENCE DSTMSPCVVR LAIDILADCC EQTELTKSVV LTLKSHPMTI LDAMIVQTKR DATA SEQUENCE GLPSGMPFTS VINSICHWLL WSAAVYKSCA EIGLHCSNLY EDAPFYTYGD DATA SEQUENCE DGVYAMTPMM VSLLPAIIEN LRDYGLSPTA ADKTEFIDVC PLNKISFLKR DATA SEQUENCE TFELTDIGWV SKLDKSSILR QLEWSKTTSR HMVIEETYDL AKEERGVQLE DATA SEQUENCE ELQVAAAAHG QEFFNFVCRE LERQQAYTQF SVYSYDAARK ILADRKR 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 5 F HA 0.000 nan 4.527 nan 0.000 0.279 5 F C 0.000 175.629 175.800 -0.286 0.000 0.967 5 F CA 0.000 57.618 58.000 -0.636 0.000 1.383 5 F CB 0.000 38.440 39.000 -0.933 0.000 1.145 6 C N 1.070 120.425 119.300 0.092 0.000 2.374 6 C HA 0.808 5.268 4.460 0.000 0.000 0.412 6 C C 1.481 176.545 174.990 0.122 0.000 1.421 6 C CA 1.144 60.219 59.018 0.095 0.000 2.484 6 C CB 0.082 27.878 27.740 0.093 0.000 2.598 6 C HN 1.148 nan 8.230 nan 0.000 0.584 7 G N 0.069 108.992 108.800 0.206 0.000 2.828 7 G HA2 0.462 4.422 3.960 0.000 0.000 0.244 7 G HA3 0.462 4.422 3.960 0.000 0.000 0.244 7 G C -0.859 174.210 174.900 0.281 0.000 1.365 7 G CA -0.071 45.140 45.100 0.185 0.000 1.041 7 G HN 0.366 nan 8.290 nan 0.000 0.560 8 E N 0.575 120.872 120.200 0.161 0.000 2.418 8 E HA 0.136 4.486 4.350 0.000 0.000 0.261 8 E C -2.127 174.471 176.600 -0.003 0.000 1.070 8 E CA -0.918 55.551 56.400 0.116 0.000 0.931 8 E CB 0.945 30.677 29.700 0.053 0.000 0.954 8 E HN 0.031 nan 8.360 nan 0.000 0.439 9 P HA 0.171 nan 4.420 nan 0.000 0.282 9 P C -0.492 176.683 177.300 -0.208 0.000 1.274 9 P CA 0.207 63.031 63.100 -0.459 0.000 0.770 9 P CB 0.167 31.715 31.700 -0.252 0.000 0.867 10 I N -0.743 119.712 120.570 -0.190 0.000 3.067 10 I HA 0.700 4.871 4.170 0.000 0.000 0.312 10 I C -0.792 175.301 176.117 -0.040 0.000 1.073 10 I CA -1.282 59.975 61.300 -0.071 0.000 1.016 10 I CB 2.563 40.552 38.000 -0.019 0.000 1.227 10 I HN 0.071 nan 8.210 nan 0.000 0.456 11 D N 1.078 121.474 120.400 -0.007 0.000 2.375 11 D HA 0.418 5.058 4.640 0.000 0.000 0.247 11 D C -1.836 174.496 176.300 0.054 0.000 1.061 11 D CA -0.282 53.730 54.000 0.020 0.000 0.834 11 D CB 1.593 42.392 40.800 -0.002 0.000 1.247 11 D HN 0.538 nan 8.370 nan 0.000 0.489 12 Y N 4.060 124.344 120.300 -0.026 0.000 2.526 12 Y HA 0.330 4.880 4.550 0.000 0.000 0.328 12 Y C -0.240 175.650 175.900 -0.017 0.000 0.995 12 Y CA -0.868 57.219 58.100 -0.021 0.000 1.304 12 Y CB 0.412 38.858 38.460 -0.024 0.000 1.096 12 Y HN 0.546 nan 8.280 nan 0.000 0.499 13 R N 3.836 124.360 120.500 0.040 0.000 3.301 13 R HA -0.259 4.081 4.340 0.000 0.000 0.249 13 R C 1.077 177.425 176.300 0.080 0.000 0.964 13 R CA 1.187 57.323 56.100 0.061 0.000 0.653 13 R CB -1.603 28.771 30.300 0.123 0.000 1.043 13 R HN 1.226 nan 8.270 nan 0.000 0.454 14 G N -1.273 107.561 108.800 0.057 0.000 2.232 14 G HA2 -0.288 3.672 3.960 0.000 0.000 0.226 14 G HA3 -0.288 3.672 3.960 0.000 0.000 0.226 14 G C 0.114 175.046 174.900 0.054 0.000 0.996 14 G CA -0.038 45.091 45.100 0.048 0.000 0.626 14 G HN 0.271 nan 8.290 nan 0.000 0.509 15 I N 1.492 122.107 120.570 0.076 0.000 2.498 15 I HA 0.662 4.832 4.170 0.000 0.000 0.301 15 I C 0.674 176.822 176.117 0.050 0.000 0.984 15 I CA -0.145 61.190 61.300 0.058 0.000 1.204 15 I CB 2.000 40.028 38.000 0.047 0.000 1.362 15 I HN 0.107 nan 8.210 nan 0.000 0.471 16 T N 5.380 119.949 114.554 0.026 0.000 2.859 16 T HA 0.904 5.255 4.350 0.000 0.000 0.281 16 T C -0.578 174.117 174.700 -0.008 0.000 1.005 16 T CA -0.050 62.050 62.100 0.000 0.000 1.025 16 T CB 0.773 69.638 68.868 -0.005 0.000 0.977 16 T HN 0.796 nan 8.240 nan 0.000 0.458 17 A N 3.656 126.442 122.820 -0.056 0.000 2.534 17 A HA 0.742 5.063 4.320 0.000 0.000 0.300 17 A C -1.506 175.978 177.584 -0.167 0.000 1.223 17 A CA -0.767 51.258 52.037 -0.019 0.000 0.666 17 A CB 1.197 20.206 19.000 0.016 0.000 1.316 17 A HN 0.898 nan 8.150 nan 0.000 0.468 18 H N 0.082 119.179 119.070 0.045 0.000 2.771 18 H HA 0.444 5.000 4.556 0.000 0.000 0.361 18 H C -0.652 174.711 175.328 0.058 0.000 1.108 18 H CA -0.706 55.384 56.048 0.070 0.000 1.201 18 H CB 1.936 31.766 29.762 0.113 0.000 1.681 18 H HN 0.689 nan 8.280 nan 0.000 0.534 19 R N 2.099 122.686 120.500 0.145 0.000 2.442 19 R HA 0.073 4.413 4.340 0.000 0.000 0.291 19 R C -0.814 175.551 176.300 0.109 0.000 1.069 19 R CA -0.549 55.613 56.100 0.103 0.000 1.022 19 R CB 0.075 30.421 30.300 0.078 0.000 0.976 19 R HN 0.324 nan 8.270 nan 0.000 0.443 20 L N 7.643 128.917 121.223 0.084 0.000 2.401 20 L HA 0.091 4.431 4.340 0.000 0.000 0.283 20 L C 0.923 177.829 176.870 0.060 0.000 1.151 20 L CA 0.412 55.296 54.840 0.075 0.000 0.942 20 L CB 0.002 42.102 42.059 0.069 0.000 1.283 20 L HN 0.800 nan 8.230 nan 0.000 0.442 21 V N 4.423 124.372 119.914 0.059 0.000 2.352 21 V HA -0.395 3.726 4.120 0.000 0.000 0.247 21 V C 1.599 177.716 176.094 0.038 0.000 1.073 21 V CA 2.507 64.835 62.300 0.046 0.000 1.104 21 V CB -1.378 30.467 31.823 0.038 0.000 0.847 21 V HN 0.927 nan 8.190 nan 0.000 0.472 22 G N -1.961 106.859 108.800 0.034 0.000 4.530 22 G HA2 0.568 4.528 3.960 0.000 0.000 0.284 22 G HA3 0.568 4.528 3.960 0.000 0.000 0.284 22 G C 0.017 174.936 174.900 0.031 0.000 1.008 22 G CA 0.455 45.572 45.100 0.029 0.000 0.770 22 G HN 0.867 nan 8.290 nan 0.000 0.424 23 A N 1.423 124.265 122.820 0.038 0.000 2.445 23 A HA 0.503 4.823 4.320 0.000 0.000 0.242 23 A C 0.694 178.300 177.584 0.035 0.000 1.075 23 A CA -0.266 51.796 52.037 0.043 0.000 0.777 23 A CB 0.285 19.320 19.000 0.058 0.000 1.013 23 A HN 0.359 nan 8.150 nan 0.000 0.493 24 E N 3.157 123.377 120.200 0.034 0.000 2.070 24 E HA 0.226 4.576 4.350 0.000 0.000 0.282 24 E C -2.544 174.069 176.600 0.021 0.000 1.104 24 E CA -1.984 54.431 56.400 0.026 0.000 0.876 24 E CB -0.133 29.582 29.700 0.025 0.000 1.055 24 E HN 0.368 nan 8.360 nan 0.000 0.401 25 P HA -0.000 nan 4.420 nan 0.000 0.262 25 P C -0.425 176.873 177.300 -0.004 0.000 1.199 25 P CA 0.149 63.251 63.100 0.004 0.000 0.763 25 P CB 0.284 31.987 31.700 0.005 0.000 0.790 26 R N 4.606 125.097 120.500 -0.015 0.000 2.296 26 R HA 0.346 4.687 4.340 0.000 0.000 0.327 26 R C -2.234 174.044 176.300 -0.035 0.000 1.137 26 R CA -1.659 54.428 56.100 -0.021 0.000 1.020 26 R CB -0.210 30.076 30.300 -0.024 0.000 1.110 26 R HN 0.391 nan 8.270 nan 0.000 0.499 27 P HA 0.190 nan 4.420 nan 0.000 0.278 27 P C -2.348 174.928 177.300 -0.039 0.000 1.238 27 P CA -1.563 61.516 63.100 -0.035 0.000 0.794 27 P CB 0.010 31.699 31.700 -0.017 0.000 0.955 28 P HA -0.077 nan 4.420 nan 0.000 0.261 28 P C -0.585 176.695 177.300 -0.032 0.000 1.158 28 P CA 0.423 63.493 63.100 -0.051 0.000 0.758 28 P CB 0.017 31.686 31.700 -0.052 0.000 0.763 29 V N 3.968 123.864 119.914 -0.030 0.000 2.439 29 V HA 0.091 4.211 4.120 0.000 0.000 0.271 29 V C 0.786 176.874 176.094 -0.010 0.000 1.040 29 V CA 0.084 62.374 62.300 -0.018 0.000 1.002 29 V CB 0.258 32.071 31.823 -0.016 0.000 1.000 29 V HN 0.628 nan 8.190 nan 0.000 0.477 30 S N 3.646 119.344 115.700 -0.004 0.000 2.693 30 S HA 0.905 5.375 4.470 0.000 0.000 0.276 30 S C 0.491 175.100 174.600 0.014 0.000 1.192 30 S CA -0.047 58.156 58.200 0.005 0.000 0.994 30 S CB 1.541 64.745 63.200 0.006 0.000 1.012 30 S HN 1.802 nan 8.310 nan 0.000 0.550 31 G N -0.577 108.239 108.800 0.028 0.000 2.728 31 G HA2 0.213 4.173 3.960 0.000 0.000 0.294 31 G HA3 0.213 4.173 3.960 0.000 0.000 0.294 31 G C -0.433 174.510 174.900 0.071 0.000 1.342 31 G CA -0.267 44.864 45.100 0.051 0.000 0.866 31 G HN 1.322 nan 8.290 nan 0.000 0.534 32 T N -1.639 112.987 114.554 0.121 0.000 2.889 32 T HA 0.642 4.992 4.350 0.000 0.000 0.315 32 T C 1.096 175.927 174.700 0.219 0.000 1.291 32 T CA -0.071 62.122 62.100 0.155 0.000 1.028 32 T CB 1.675 70.639 68.868 0.160 0.000 1.235 32 T HN 0.692 nan 8.240 nan 0.000 0.491 33 R N 1.133 121.723 120.500 0.151 0.000 2.246 33 R HA 0.146 4.486 4.340 0.000 0.000 0.199 33 R C -0.164 176.168 176.300 0.053 0.000 0.984 33 R CA 0.384 56.537 56.100 0.089 0.000 1.015 33 R CB 0.083 30.320 30.300 -0.106 0.000 0.930 33 R HN 0.532 nan 8.270 nan 0.000 0.475 34 Y N 0.419 120.769 120.300 0.082 0.000 2.346 34 Y HA 0.310 4.860 4.550 0.000 0.000 0.330 34 Y C 0.478 176.384 175.900 0.011 0.000 1.178 34 Y CA -0.329 57.804 58.100 0.055 0.000 1.331 34 Y CB 1.012 39.443 38.460 -0.049 0.000 1.253 34 Y HN 0.024 nan 8.280 nan 0.000 0.529 35 A N 3.118 126.050 122.820 0.186 0.000 2.587 35 A HA 0.611 4.932 4.320 0.000 0.000 0.293 35 A C -1.251 176.365 177.584 0.052 0.000 1.087 35 A CA -1.310 50.708 52.037 -0.033 0.000 0.692 35 A CB 1.346 20.037 19.000 -0.516 0.000 1.291 35 A HN 0.649 nan 8.150 nan 0.000 0.407 36 K N 0.741 121.033 120.400 -0.181 0.000 2.218 36 K HA 0.404 4.724 4.320 0.000 0.000 0.276 36 K C -0.046 176.340 176.600 -0.357 0.000 1.022 36 K CA -0.435 55.589 56.287 -0.439 0.000 0.946 36 K CB 1.738 33.914 32.500 -0.540 0.000 1.000 36 K HN 0.646 nan 8.250 nan 0.000 0.468 37 V N 2.975 122.675 119.914 -0.357 0.000 2.530 37 V HA 0.206 4.327 4.120 0.000 0.000 0.282 37 V C -2.385 173.489 176.094 -0.367 0.000 1.048 37 V CA -1.880 60.210 62.300 -0.350 0.000 0.997 37 V CB 0.675 32.365 31.823 -0.221 0.000 0.987 37 V HN 0.567 nan 8.190 nan 0.000 0.477 38 P HA 0.319 nan 4.420 nan 0.000 0.269 38 P C 0.833 178.056 177.300 -0.128 0.000 1.209 38 P CA 1.307 64.168 63.100 -0.399 0.000 0.776 38 P CB 0.848 32.125 31.700 -0.705 0.000 0.876 39 G N 1.047 109.801 108.800 -0.077 0.000 2.175 39 G HA2 -0.249 3.711 3.960 0.000 0.000 0.265 39 G HA3 -0.249 3.711 3.960 0.000 0.000 0.265 39 G C 0.162 175.042 174.900 -0.032 0.000 0.979 39 G CA -0.045 45.049 45.100 -0.011 0.000 0.663 39 G HN 0.533 nan 8.290 nan 0.000 0.533 40 V N 2.295 122.159 119.914 -0.083 0.000 2.458 40 V HA 0.239 4.359 4.120 0.000 0.000 0.287 40 V C -1.097 174.984 176.094 -0.023 0.000 1.009 40 V CA -0.617 61.622 62.300 -0.101 0.000 1.091 40 V CB 0.773 32.497 31.823 -0.164 0.000 0.960 40 V HN 0.190 nan 8.190 nan 0.000 0.476 41 P HA 0.130 nan 4.420 nan 0.000 0.268 41 P C 0.392 177.772 177.300 0.133 0.000 1.205 41 P CA -0.143 63.027 63.100 0.117 0.000 0.771 41 P CB 0.592 32.413 31.700 0.202 0.000 0.858 42 D N 1.477 121.911 120.400 0.057 0.000 2.203 42 D HA -0.223 4.417 4.640 0.000 0.000 0.199 42 D C 1.394 177.714 176.300 0.032 0.000 0.997 42 D CA 1.433 55.454 54.000 0.036 0.000 0.863 42 D CB -0.109 40.701 40.800 0.016 0.000 0.928 42 D HN 0.583 nan 8.370 nan 0.000 0.458 43 E N -0.684 119.514 120.200 -0.003 0.000 2.171 43 E HA -0.235 4.115 4.350 0.000 0.000 0.197 43 E C 1.284 177.809 176.600 -0.125 0.000 0.997 43 E CA 0.970 57.316 56.400 -0.089 0.000 0.810 43 E CB -0.288 29.308 29.700 -0.172 0.000 0.738 43 E HN 0.552 nan 8.360 nan 0.000 0.467 44 Y N 0.871 121.199 120.300 0.047 0.000 2.523 44 Y HA 0.143 4.693 4.550 0.000 0.000 0.279 44 Y C 0.604 176.509 175.900 0.007 0.000 1.139 44 Y CA 0.073 58.170 58.100 -0.006 0.000 1.296 44 Y CB 0.224 38.581 38.460 -0.171 0.000 1.045 44 Y HN -0.206 nan 8.280 nan 0.000 0.538 45 K N 0.896 121.367 120.400 0.118 0.000 2.237 45 K HA 0.298 4.618 4.320 0.000 0.000 0.270 45 K C 0.333 176.992 176.600 0.098 0.000 1.015 45 K CA -0.009 56.326 56.287 0.081 0.000 0.949 45 K CB 0.800 33.322 32.500 0.036 0.000 0.976 45 K HN 0.061 nan 8.250 nan 0.000 0.472 46 T N -2.493 112.139 114.554 0.131 0.000 2.831 46 T HA 0.337 4.687 4.350 0.000 0.000 0.287 46 T C 1.114 175.937 174.700 0.205 0.000 1.070 46 T CA -0.830 61.352 62.100 0.135 0.000 1.010 46 T CB 1.520 70.436 68.868 0.080 0.000 1.264 46 T HN 0.523 nan 8.240 nan 0.000 0.532 47 G N -0.941 107.994 108.800 0.225 0.000 2.679 47 G HA2 0.101 4.062 3.960 0.000 0.000 0.212 47 G HA3 0.101 4.062 3.960 0.000 0.000 0.212 47 G C -0.151 174.928 174.900 0.298 0.000 1.137 47 G CA 0.280 45.522 45.100 0.237 0.000 0.787 47 G HN 0.586 nan 8.290 nan 0.000 0.534 48 Y N 0.567 120.913 120.300 0.076 0.000 2.336 48 Y HA 0.491 5.041 4.550 0.000 0.000 0.331 48 Y C 0.995 176.863 175.900 -0.052 0.000 1.211 48 Y CA -1.255 56.828 58.100 -0.028 0.000 1.346 48 Y CB 0.801 39.192 38.460 -0.116 0.000 1.271 48 Y HN 0.306 nan 8.280 nan 0.000 0.538 49 R N 1.924 122.328 120.500 -0.159 0.000 2.799 49 R HA 0.684 5.024 4.340 0.000 0.000 0.270 49 R C -3.383 172.588 176.300 -0.547 0.000 1.010 49 R CA -2.314 53.560 56.100 -0.375 0.000 0.916 49 R CB 1.473 31.741 30.300 -0.054 0.000 1.228 49 R HN 0.230 nan 8.270 nan 0.000 0.469 50 P HA 0.019 nan 4.420 nan 0.000 0.269 50 P C -0.582 176.567 177.300 -0.251 0.000 1.217 50 P CA 0.100 62.934 63.100 -0.443 0.000 0.783 50 P CB 0.554 32.103 31.700 -0.251 0.000 0.898 51 A N 2.214 124.918 122.820 -0.192 0.000 2.327 51 A HA 0.077 4.397 4.320 0.000 0.000 0.255 51 A C 0.486 178.023 177.584 -0.077 0.000 1.099 51 A CA -0.347 51.613 52.037 -0.129 0.000 0.801 51 A CB -0.419 18.520 19.000 -0.100 0.000 1.062 51 A HN 0.590 nan 8.150 nan 0.000 0.496 52 N N 0.075 118.739 118.700 -0.060 0.000 2.030 52 N HA -0.088 4.652 4.740 0.000 0.000 0.292 52 N C 0.762 176.260 175.510 -0.019 0.000 1.315 52 N CA 0.372 53.401 53.050 -0.036 0.000 0.810 52 N CB 0.164 38.633 38.487 -0.030 0.000 1.048 52 N HN 0.547 nan 8.380 nan 0.000 0.492 53 L N 2.304 123.523 121.223 -0.007 0.000 2.418 53 L HA 0.048 4.388 4.340 0.000 0.000 0.218 53 L C 1.708 178.583 176.870 0.007 0.000 1.125 53 L CA 0.669 55.515 54.840 0.010 0.000 0.835 53 L CB -0.420 41.653 42.059 0.024 0.000 0.953 53 L HN 0.885 nan 8.230 nan 0.000 0.454 54 G N -0.095 108.706 108.800 0.001 0.000 2.952 54 G HA2 -0.225 3.736 3.960 0.000 0.000 0.226 54 G HA3 -0.225 3.736 3.960 0.000 0.000 0.226 54 G C 0.757 175.661 174.900 0.006 0.000 1.462 54 G CA -0.164 44.937 45.100 0.002 0.000 1.157 54 G HN -0.027 nan 8.290 nan 0.000 0.544 55 R N 1.049 121.554 120.500 0.009 0.000 2.105 55 R HA 0.144 4.485 4.340 0.000 0.000 0.214 55 R C 2.875 179.183 176.300 0.013 0.000 1.091 55 R CA 1.741 57.848 56.100 0.010 0.000 1.007 55 R CB -0.753 29.553 30.300 0.011 0.000 0.912 55 R HN 0.743 nan 8.270 nan 0.000 0.450 56 S N 0.802 116.512 115.700 0.017 0.000 2.603 56 S HA -0.025 4.445 4.470 0.000 0.000 0.229 56 S C 0.579 175.193 174.600 0.024 0.000 0.972 56 S CA -0.133 58.080 58.200 0.021 0.000 0.935 56 S CB -0.229 62.987 63.200 0.026 0.000 0.769 56 S HN 0.075 nan 8.310 nan 0.000 0.536 57 D N 3.147 123.558 120.400 0.019 0.000 2.458 57 D HA 0.113 4.753 4.640 0.000 0.000 0.243 57 D C -1.714 174.596 176.300 0.017 0.000 1.146 57 D CA -1.117 52.893 54.000 0.017 0.000 0.877 57 D CB 1.434 42.238 40.800 0.007 0.000 1.176 57 D HN 0.140 nan 8.370 nan 0.000 0.461 58 P HA 0.117 nan 4.420 nan 0.000 0.251 58 P C 0.090 177.400 177.300 0.016 0.000 1.223 58 P CA 0.379 63.492 63.100 0.022 0.000 0.796 58 P CB 0.653 32.371 31.700 0.031 0.000 1.068 59 D N -1.930 118.476 120.400 0.010 0.000 2.489 59 D HA 0.112 4.752 4.640 0.000 0.000 0.231 59 D C 0.161 176.459 176.300 -0.003 0.000 1.114 59 D CA 0.481 54.483 54.000 0.003 0.000 0.842 59 D CB 0.690 41.489 40.800 -0.000 0.000 1.133 59 D HN 0.018 nan 8.370 nan 0.000 0.506 60 S N 0.876 116.573 115.700 -0.004 0.000 2.538 60 S HA 0.253 4.723 4.470 0.000 0.000 0.288 60 S C -0.522 174.077 174.600 -0.001 0.000 1.108 60 S CA -0.670 57.527 58.200 -0.006 0.000 0.971 60 S CB 1.643 64.835 63.200 -0.013 0.000 1.041 60 S HN -0.040 nan 8.310 nan 0.000 0.483 61 D N 2.360 122.760 120.400 -0.000 0.000 2.349 61 D HA 0.155 4.796 4.640 0.000 0.000 0.214 61 D C 0.076 176.378 176.300 0.003 0.000 1.063 61 D CA -0.126 53.876 54.000 0.003 0.000 0.847 61 D CB -0.098 40.705 40.800 0.003 0.000 0.933 61 D HN 0.217 nan 8.370 nan 0.000 0.513 62 K N 0.923 121.323 120.400 0.001 0.000 2.451 62 K HA 0.136 4.457 4.320 0.000 0.000 0.280 62 K C 0.197 176.799 176.600 0.003 0.000 1.020 62 K CA -0.100 56.188 56.287 0.002 0.000 1.008 62 K CB 0.731 33.229 32.500 -0.003 0.000 0.917 62 K HN 0.061 nan 8.250 nan 0.000 0.478 63 S N 3.834 119.540 115.700 0.010 0.000 2.565 63 S HA 0.084 4.554 4.470 0.000 0.000 0.276 63 S C 1.218 175.819 174.600 0.002 0.000 1.326 63 S CA -0.702 57.504 58.200 0.011 0.000 1.045 63 S CB 0.449 63.665 63.200 0.026 0.000 0.918 63 S HN 0.502 nan 8.310 nan 0.000 0.505 64 L N 4.144 125.362 121.223 -0.007 0.000 1.990 64 L HA -0.064 4.276 4.340 0.000 0.000 0.213 64 L C 2.567 179.415 176.870 -0.036 0.000 1.072 64 L CA 2.146 56.973 54.840 -0.022 0.000 0.755 64 L CB -1.403 40.641 42.059 -0.025 0.000 0.889 64 L HN 0.910 nan 8.230 nan 0.000 0.432 65 M N -0.218 119.363 119.600 -0.032 0.000 2.106 65 M HA -0.226 4.254 4.480 0.000 0.000 0.259 65 M C 1.852 178.128 176.300 -0.040 0.000 1.068 65 M CA 1.686 56.951 55.300 -0.059 0.000 1.100 65 M CB -0.682 31.904 32.600 -0.024 0.000 1.351 65 M HN 0.270 nan 8.290 nan 0.000 0.404 66 N N -0.113 118.597 118.700 0.017 0.000 2.331 66 N HA 0.011 4.751 4.740 0.000 0.000 0.180 66 N C 1.770 177.286 175.510 0.010 0.000 1.019 66 N CA 1.390 54.465 53.050 0.041 0.000 0.881 66 N CB -0.379 38.142 38.487 0.057 0.000 0.972 66 N HN 0.471 nan 8.380 nan 0.000 0.435 67 I N 0.785 121.349 120.570 -0.009 0.000 2.286 67 I HA -0.169 4.001 4.170 0.000 0.000 0.245 67 I C 2.259 178.359 176.117 -0.029 0.000 1.104 67 I CA 0.706 61.998 61.300 -0.014 0.000 1.397 67 I CB -0.225 37.764 38.000 -0.019 0.000 1.072 67 I HN 0.039 nan 8.210 nan 0.000 0.417 68 A N 0.554 123.337 122.820 -0.062 0.000 1.865 68 A HA -0.178 4.143 4.320 0.000 0.000 0.217 68 A C 2.453 179.981 177.584 -0.092 0.000 1.191 68 A CA 1.915 53.890 52.037 -0.104 0.000 0.623 68 A CB -1.088 17.817 19.000 -0.158 0.000 0.826 68 A HN 0.209 nan 8.150 nan 0.000 0.444 69 V N 0.282 120.145 119.914 -0.085 0.000 2.252 69 V HA -0.331 3.790 4.120 0.000 0.000 0.249 69 V C 2.591 178.688 176.094 0.005 0.000 1.056 69 V CA 2.617 64.886 62.300 -0.052 0.000 1.022 69 V CB -0.697 31.122 31.823 -0.006 0.000 0.641 69 V HN 0.730 nan 8.190 nan 0.000 0.445 70 K N 0.098 120.510 120.400 0.020 0.000 2.074 70 K HA -0.245 4.075 4.320 0.000 0.000 0.209 70 K C 1.960 178.592 176.600 0.053 0.000 1.048 70 K CA 2.020 58.329 56.287 0.036 0.000 0.926 70 K CB -0.214 32.303 32.500 0.029 0.000 0.713 70 K HN 0.476 nan 8.250 nan 0.000 0.444 71 N N 0.714 119.443 118.700 0.049 0.000 2.166 71 N HA -0.144 4.596 4.740 0.000 0.000 0.186 71 N C 1.719 177.347 175.510 0.197 0.000 1.019 71 N CA 1.077 54.192 53.050 0.108 0.000 0.856 71 N CB -0.154 38.383 38.487 0.082 0.000 0.993 71 N HN 0.247 nan 8.380 nan 0.000 0.426 72 L N 1.244 122.528 121.223 0.102 0.000 2.291 72 L HA -0.079 4.261 4.340 0.000 0.000 0.214 72 L C 2.238 179.221 176.870 0.189 0.000 1.120 72 L CA 0.600 55.516 54.840 0.126 0.000 0.799 72 L CB -0.283 41.745 42.059 -0.051 0.000 0.925 72 L HN 0.185 nan 8.230 nan 0.000 0.446 73 Q N -0.403 119.472 119.800 0.126 0.000 2.135 73 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 73 Q C 2.332 178.396 176.000 0.108 0.000 0.981 73 Q CA 1.560 57.422 55.803 0.098 0.000 0.856 73 Q CB -0.317 28.459 28.738 0.064 0.000 0.902 73 Q HN 0.406 nan 8.270 nan 0.000 0.425 74 V N 0.136 120.120 119.914 0.117 0.000 2.332 74 V HA -0.261 3.859 4.120 0.000 0.000 0.248 74 V C 1.598 177.685 176.094 -0.011 0.000 1.055 74 V CA 1.752 64.064 62.300 0.020 0.000 1.038 74 V CB -0.812 30.982 31.823 -0.049 0.000 0.651 74 V HN 0.336 nan 8.190 nan 0.000 0.450 75 Y N 0.211 120.549 120.300 0.063 0.000 2.632 75 Y HA -0.025 4.525 4.550 0.000 0.000 0.301 75 Y C 2.276 178.195 175.900 0.033 0.000 1.172 75 Y CA 0.706 58.845 58.100 0.065 0.000 1.328 75 Y CB -0.313 38.236 38.460 0.149 0.000 1.016 75 Y HN 0.378 nan 8.280 nan 0.000 0.529 76 Q N -0.613 119.274 119.800 0.145 0.000 2.217 76 Q HA 0.079 4.420 4.340 0.000 0.000 0.217 76 Q C 0.048 176.067 176.000 0.032 0.000 0.844 76 Q CA -0.088 55.760 55.803 0.074 0.000 0.957 76 Q CB 0.620 29.398 28.738 0.067 0.000 1.127 76 Q HN 0.289 nan 8.270 nan 0.000 0.503 77 Q N 1.271 121.084 119.800 0.021 0.000 2.306 77 Q HA 0.141 4.481 4.340 0.000 0.000 0.241 77 Q C 0.099 176.095 176.000 -0.005 0.000 0.948 77 Q CA 0.023 55.828 55.803 0.003 0.000 0.886 77 Q CB 0.783 29.517 28.738 -0.006 0.000 1.227 77 Q HN 0.095 nan 8.270 nan 0.000 0.457 78 E N 2.915 123.112 120.200 -0.004 0.000 2.442 78 E HA 0.085 4.436 4.350 0.000 0.000 0.262 78 E C -1.950 174.645 176.600 -0.008 0.000 1.004 78 E CA -1.262 55.137 56.400 -0.002 0.000 0.928 78 E CB -0.268 29.435 29.700 0.004 0.000 0.937 78 E HN 0.335 nan 8.360 nan 0.000 0.446 79 P HA 0.039 nan 4.420 nan 0.000 0.272 79 P C 0.421 177.716 177.300 -0.010 0.000 1.223 79 P CA -0.249 62.842 63.100 -0.014 0.000 0.784 79 P CB 0.900 32.602 31.700 0.003 0.000 0.923 80 K N 1.282 121.670 120.400 -0.020 0.000 2.097 80 K HA -0.014 4.306 4.320 0.000 0.000 0.205 80 K C 0.448 177.056 176.600 0.014 0.000 1.050 80 K CA 1.361 57.645 56.287 -0.005 0.000 0.938 80 K CB -0.611 31.884 32.500 -0.009 0.000 0.718 80 K HN 0.285 nan 8.250 nan 0.000 0.442 81 L N 1.372 122.603 121.223 0.013 0.000 2.287 81 L HA 0.202 4.542 4.340 0.000 0.000 0.287 81 L C 0.332 177.216 176.870 0.024 0.000 1.022 81 L CA 0.094 54.953 54.840 0.031 0.000 0.814 81 L CB 1.309 43.390 42.059 0.037 0.000 1.217 81 L HN 0.108 nan 8.230 nan 0.000 0.420 82 D N 1.635 122.053 120.400 0.031 0.000 2.301 82 D HA 0.040 4.680 4.640 0.000 0.000 0.206 82 D C 0.085 176.402 176.300 0.028 0.000 0.979 82 D CA 1.025 55.045 54.000 0.033 0.000 0.874 82 D CB 0.629 41.448 40.800 0.032 0.000 0.968 82 D HN 0.299 nan 8.370 nan 0.000 0.510 83 K N -0.895 119.522 120.400 0.028 0.000 2.512 83 K HA 0.499 4.819 4.320 0.000 0.000 0.263 83 K C -1.481 175.134 176.600 0.025 0.000 0.966 83 K CA -0.851 55.449 56.287 0.021 0.000 0.851 83 K CB 2.817 35.330 32.500 0.021 0.000 1.395 83 K HN -0.250 nan 8.250 nan 0.000 0.440 84 V N 2.753 122.673 119.914 0.009 0.000 2.607 84 V HA 0.189 4.309 4.120 0.000 0.000 0.289 84 V C -0.211 175.901 176.094 0.028 0.000 1.053 84 V CA -0.285 62.017 62.300 0.005 0.000 0.996 84 V CB 1.350 33.155 31.823 -0.030 0.000 0.995 84 V HN 0.929 nan 8.190 nan 0.000 0.476 85 D N 2.886 123.332 120.400 0.078 0.000 2.506 85 D HA 0.092 4.732 4.640 0.000 0.000 0.272 85 D C 1.032 177.319 176.300 -0.022 0.000 1.214 85 D CA -0.256 53.786 54.000 0.070 0.000 1.067 85 D CB 0.475 41.393 40.800 0.196 0.000 1.117 85 D HN 0.679 nan 8.370 nan 0.000 0.578 86 E N -0.903 119.187 120.200 -0.183 0.000 2.268 86 E HA -0.145 4.205 4.350 0.000 0.000 0.195 86 E C 1.408 177.816 176.600 -0.320 0.000 0.995 86 E CA 0.793 56.997 56.400 -0.327 0.000 0.836 86 E CB -0.519 28.883 29.700 -0.497 0.000 0.763 86 E HN 0.383 nan 8.360 nan 0.000 0.491 87 F N 1.084 121.102 119.950 0.115 0.000 2.335 87 F HA 0.179 4.706 4.527 0.000 0.000 0.296 87 F C 2.121 178.005 175.800 0.141 0.000 1.091 87 F CA 0.332 58.437 58.000 0.174 0.000 1.399 87 F CB -0.173 38.962 39.000 0.226 0.000 1.067 87 F HN -0.047 nan 8.300 nan 0.000 0.520 88 I N 0.042 120.720 120.570 0.179 0.000 2.286 88 I HA -0.207 3.964 4.170 0.000 0.000 0.245 88 I C 2.113 178.247 176.117 0.027 0.000 1.104 88 I CA 1.229 62.543 61.300 0.022 0.000 1.397 88 I CB -0.515 37.419 38.000 -0.110 0.000 1.072 88 I HN 0.131 nan 8.210 nan 0.000 0.417 89 E N 0.673 120.882 120.200 0.015 0.000 2.097 89 E HA -0.290 4.060 4.350 0.000 0.000 0.196 89 E C 2.270 178.885 176.600 0.026 0.000 1.000 89 E CA 1.337 57.733 56.400 -0.006 0.000 0.804 89 E CB -0.136 29.542 29.700 -0.036 0.000 0.740 89 E HN 0.343 nan 8.360 nan 0.000 0.454 90 R N 0.449 120.997 120.500 0.080 0.000 2.062 90 R HA -0.109 4.231 4.340 0.000 0.000 0.231 90 R C 2.330 178.765 176.300 0.224 0.000 1.136 90 R CA 1.308 57.483 56.100 0.124 0.000 0.948 90 R CB -0.279 30.108 30.300 0.145 0.000 0.845 90 R HN 0.158 nan 8.270 nan 0.000 0.430 91 A N 0.761 123.775 122.820 0.324 0.000 1.948 91 A HA -0.208 4.112 4.320 0.000 0.000 0.220 91 A C 2.329 179.931 177.584 0.032 0.000 1.177 91 A CA 1.955 54.158 52.037 0.276 0.000 0.636 91 A CB -0.850 18.224 19.000 0.124 0.000 0.815 91 A HN 0.588 nan 8.150 nan 0.000 0.449 92 A N -0.201 122.602 122.820 -0.029 0.000 1.877 92 A HA 0.153 4.473 4.320 0.000 0.000 0.216 92 A C 2.541 180.075 177.584 -0.084 0.000 1.186 92 A CA 2.148 54.113 52.037 -0.120 0.000 0.620 92 A CB -1.127 17.823 19.000 -0.083 0.000 0.822 92 A HN 1.171 nan 8.150 nan 0.000 0.443 93 A N 0.420 123.241 122.820 0.002 0.000 1.940 93 A HA -0.248 4.072 4.320 0.000 0.000 0.219 93 A C 1.646 179.280 177.584 0.083 0.000 1.176 93 A CA 2.171 54.229 52.037 0.035 0.000 0.631 93 A CB -0.909 18.120 19.000 0.049 0.000 0.814 93 A HN 0.587 nan 8.150 nan 0.000 0.446 94 D N -0.279 120.209 120.400 0.146 0.000 2.092 94 D HA -0.121 4.519 4.640 0.000 0.000 0.193 94 D C 1.906 178.306 176.300 0.168 0.000 0.994 94 D CA 1.701 55.879 54.000 0.297 0.000 0.828 94 D CB -0.355 40.754 40.800 0.515 0.000 0.963 94 D HN 0.234 nan 8.370 nan 0.000 0.450 95 V N 0.639 120.413 119.914 -0.233 0.000 2.287 95 V HA -0.225 3.896 4.120 0.000 0.000 0.248 95 V C 2.303 178.342 176.094 -0.092 0.000 1.053 95 V CA 1.238 63.206 62.300 -0.553 0.000 1.027 95 V CB -0.589 30.634 31.823 -1.000 0.000 0.646 95 V HN 0.171 nan 8.190 nan 0.000 0.447 96 L N 1.413 122.597 121.223 -0.065 0.000 2.046 96 L HA -0.036 4.304 4.340 0.000 0.000 0.208 96 L C 2.384 179.311 176.870 0.096 0.000 1.077 96 L CA 2.377 57.224 54.840 0.011 0.000 0.747 96 L CB -1.410 40.646 42.059 -0.004 0.000 0.896 96 L HN 0.295 nan 8.230 nan 0.000 0.432 97 G N -1.815 107.070 108.800 0.141 0.000 2.421 97 G HA2 -0.390 3.570 3.960 0.000 0.000 0.216 97 G HA3 -0.390 3.570 3.960 0.000 0.000 0.216 97 G C 1.602 176.673 174.900 0.285 0.000 1.171 97 G CA 0.992 46.206 45.100 0.191 0.000 0.775 97 G HN 0.509 nan 8.290 nan 0.000 0.543 98 Y N 0.741 121.183 120.300 0.238 0.000 2.128 98 Y HA -0.126 4.424 4.550 0.000 0.000 0.284 98 Y C 2.549 178.639 175.900 0.315 0.000 1.154 98 Y CA 1.284 59.585 58.100 0.334 0.000 1.149 98 Y CB -0.382 38.319 38.460 0.402 0.000 0.976 98 Y HN 0.095 nan 8.280 nan 0.000 0.505 99 L N 1.002 122.330 121.223 0.175 0.000 1.970 99 L HA -0.238 4.102 4.340 0.000 0.000 0.212 99 L C 2.564 179.433 176.870 -0.002 0.000 1.071 99 L CA 2.329 57.186 54.840 0.028 0.000 0.751 99 L CB -1.219 40.877 42.059 0.061 0.000 0.889 99 L HN 0.328 nan 8.230 nan 0.000 0.432 100 R N -1.571 118.961 120.500 0.053 0.000 2.189 100 R HA -0.174 4.166 4.340 0.000 0.000 0.223 100 R C 2.233 178.560 176.300 0.045 0.000 1.092 100 R CA 1.338 57.460 56.100 0.037 0.000 0.989 100 R CB -0.960 29.370 30.300 0.050 0.000 0.876 100 R HN 0.327 nan 8.270 nan 0.000 0.457 101 F N 1.783 121.702 119.950 -0.051 0.000 2.206 101 F HA -0.010 4.517 4.527 0.000 0.000 0.298 101 F C 1.847 177.576 175.800 -0.119 0.000 1.090 101 F CA 0.849 58.812 58.000 -0.062 0.000 1.323 101 F CB -0.033 38.947 39.000 -0.032 0.000 1.028 101 F HN -0.056 nan 8.300 nan 0.000 0.492 102 L N 0.694 121.697 121.223 -0.367 0.000 2.156 102 L HA -0.073 4.267 4.340 0.000 0.000 0.208 102 L C 2.033 178.712 176.870 -0.319 0.000 1.095 102 L CA 2.243 56.797 54.840 -0.476 0.000 0.770 102 L CB -1.221 40.602 42.059 -0.395 0.000 0.914 102 L HN 0.488 nan 8.230 nan 0.000 0.439 103 T N -4.358 110.076 114.554 -0.201 0.000 3.086 103 T HA 0.060 4.410 4.350 0.000 0.000 0.250 103 T C 0.772 175.401 174.700 -0.120 0.000 1.074 103 T CA -0.297 61.727 62.100 -0.126 0.000 0.988 103 T CB 0.177 69.007 68.868 -0.064 0.000 0.988 103 T HN 0.149 nan 8.240 nan 0.000 0.530 104 K N 0.870 121.174 120.400 -0.160 0.000 3.117 104 K HA -0.151 4.169 4.320 0.000 0.000 0.269 104 K C 1.052 177.623 176.600 -0.048 0.000 1.098 104 K CA 0.741 56.960 56.287 -0.114 0.000 0.785 104 K CB -2.437 29.994 32.500 -0.114 0.000 1.242 104 K HN 1.165 nan 8.250 nan 0.000 0.491 105 G N -0.011 108.771 108.800 -0.029 0.000 2.179 105 G HA2 -0.301 3.659 3.960 0.000 0.000 0.257 105 G HA3 -0.301 3.659 3.960 0.000 0.000 0.257 105 G C -0.288 174.605 174.900 -0.012 0.000 1.010 105 G CA 0.531 45.627 45.100 -0.007 0.000 0.736 105 G HN 0.294 nan 8.290 nan 0.000 0.513 106 E N 0.320 120.508 120.200 -0.021 0.000 2.113 106 E HA 0.311 4.661 4.350 0.000 0.000 0.273 106 E C 0.809 177.402 176.600 -0.011 0.000 0.924 106 E CA -0.705 55.686 56.400 -0.015 0.000 0.764 106 E CB 0.765 30.455 29.700 -0.017 0.000 1.104 106 E HN 0.407 nan 8.360 nan 0.000 0.406 107 R N 2.210 122.705 120.500 -0.009 0.000 2.502 107 R HA -0.045 4.296 4.340 0.000 0.000 0.292 107 R C 0.136 176.432 176.300 -0.007 0.000 0.998 107 R CA 0.132 56.226 56.100 -0.010 0.000 1.056 107 R CB 0.304 30.595 30.300 -0.014 0.000 0.939 107 R HN 0.205 nan 8.270 nan 0.000 0.411 108 Q N 2.305 122.102 119.800 -0.004 0.000 2.323 108 Q HA 0.218 4.558 4.340 0.000 0.000 0.257 108 Q C -0.572 175.429 176.000 0.001 0.000 1.022 108 Q CA -0.007 55.800 55.803 0.006 0.000 0.919 108 Q CB 1.353 30.102 28.738 0.018 0.000 1.220 108 Q HN 0.664 nan 8.270 nan 0.000 0.427 109 A N 4.438 127.264 122.820 0.011 0.000 2.587 109 A HA -0.026 4.294 4.320 0.000 0.000 0.233 109 A C -0.063 177.532 177.584 0.019 0.000 1.049 109 A CA 0.102 52.147 52.037 0.012 0.000 0.754 109 A CB -0.012 19.003 19.000 0.026 0.000 0.977 109 A HN 0.934 nan 8.150 nan 0.000 0.509 110 N N 0.092 118.796 118.700 0.007 0.000 2.444 110 N HA 0.382 5.122 4.740 0.000 0.000 0.255 110 N C -0.394 175.166 175.510 0.084 0.000 1.255 110 N CA -0.400 52.664 53.050 0.025 0.000 0.933 110 N CB 0.405 38.894 38.487 0.003 0.000 1.143 110 N HN 0.591 nan 8.380 nan 0.000 0.453 111 L N 1.294 122.591 121.223 0.123 0.000 2.421 111 L HA 0.242 4.582 4.340 0.000 0.000 0.263 111 L C 0.472 177.466 176.870 0.206 0.000 1.122 111 L CA -1.029 53.884 54.840 0.123 0.000 0.804 111 L CB 0.442 42.543 42.059 0.071 0.000 1.150 111 L HN 0.677 nan 8.230 nan 0.000 0.457 112 N N 0.021 118.813 118.700 0.154 0.000 2.399 112 N HA -0.032 4.708 4.740 0.000 0.000 0.250 112 N C 0.577 176.125 175.510 0.062 0.000 1.272 112 N CA -0.333 52.837 53.050 0.200 0.000 0.928 112 N CB 0.319 38.885 38.487 0.132 0.000 1.158 112 N HN 0.559 nan 8.380 nan 0.000 0.463 113 F N 0.369 120.114 119.950 -0.342 0.000 2.032 113 F HA -0.320 4.208 4.527 0.000 0.000 0.297 113 F C 2.261 177.866 175.800 -0.325 0.000 1.125 113 F CA 2.315 59.821 58.000 -0.823 0.000 1.202 113 F CB -0.243 38.102 39.000 -1.093 0.000 0.958 113 F HN 0.675 nan 8.300 nan 0.000 0.491 114 K N -0.091 120.290 120.400 -0.033 0.000 2.034 114 K HA -0.278 4.042 4.320 0.000 0.000 0.214 114 K C 2.214 178.772 176.600 -0.070 0.000 1.051 114 K CA 1.692 57.977 56.287 -0.005 0.000 0.931 114 K CB -0.632 31.898 32.500 0.050 0.000 0.715 114 K HN 0.403 nan 8.250 nan 0.000 0.446 115 A N 0.620 123.395 122.820 -0.074 0.000 1.902 115 A HA -0.127 4.193 4.320 0.000 0.000 0.217 115 A C 2.295 179.783 177.584 -0.160 0.000 1.181 115 A CA 2.023 53.998 52.037 -0.102 0.000 0.623 115 A CB -0.832 18.123 19.000 -0.075 0.000 0.818 115 A HN 0.505 nan 8.150 nan 0.000 0.443 116 A N -1.389 121.339 122.820 -0.154 0.000 1.898 116 A HA -0.006 4.314 4.320 0.000 0.000 0.216 116 A C 2.042 179.518 177.584 -0.180 0.000 1.181 116 A CA 1.560 53.518 52.037 -0.132 0.000 0.620 116 A CB -0.704 18.276 19.000 -0.035 0.000 0.819 116 A HN 0.628 nan 8.150 nan 0.000 0.442 117 F N 1.350 121.022 119.950 -0.462 0.000 2.134 117 F HA -0.169 4.359 4.527 0.000 0.000 0.299 117 F C 1.934 177.605 175.800 -0.215 0.000 1.097 117 F CA 1.896 59.651 58.000 -0.409 0.000 1.264 117 F CB -0.595 38.062 39.000 -0.572 0.000 1.001 117 F HN 0.320 nan 8.300 nan 0.000 0.479 118 N N -1.100 117.471 118.700 -0.214 0.000 2.289 118 N HA -0.187 4.554 4.740 0.000 0.000 0.184 118 N C 1.682 177.042 175.510 -0.249 0.000 1.016 118 N CA 1.315 54.229 53.050 -0.226 0.000 0.872 118 N CB -0.206 38.216 38.487 -0.108 0.000 0.973 118 N HN 0.241 nan 8.380 nan 0.000 0.433 119 T N 1.182 115.592 114.554 -0.239 0.000 2.833 119 T HA -0.030 4.320 4.350 0.000 0.000 0.269 119 T C 0.614 175.212 174.700 -0.171 0.000 1.054 119 T CA 0.638 62.627 62.100 -0.185 0.000 1.135 119 T CB -0.043 68.723 68.868 -0.170 0.000 0.869 119 T HN 0.110 nan 8.240 nan 0.000 0.466 120 L N 2.092 123.151 121.223 -0.273 0.000 2.331 120 L HA 0.287 4.627 4.340 0.000 0.000 0.278 120 L C 0.503 177.217 176.870 -0.261 0.000 1.106 120 L CA -0.637 54.047 54.840 -0.259 0.000 0.824 120 L CB 0.448 42.321 42.059 -0.311 0.000 1.142 120 L HN 0.076 nan 8.230 nan 0.000 0.443 121 D N 1.966 122.273 120.400 -0.154 0.000 2.357 121 D HA 0.096 4.736 4.640 0.000 0.000 0.242 121 D C 1.314 177.548 176.300 -0.109 0.000 1.153 121 D CA -0.208 53.724 54.000 -0.114 0.000 0.918 121 D CB 1.681 42.444 40.800 -0.060 0.000 1.181 121 D HN 0.474 nan 8.370 nan 0.000 0.435 122 L N 1.069 122.245 121.223 -0.079 0.000 2.189 122 L HA -0.230 4.111 4.340 0.000 0.000 0.214 122 L C 2.221 179.081 176.870 -0.017 0.000 1.097 122 L CA 1.181 55.994 54.840 -0.045 0.000 0.764 122 L CB -0.470 41.574 42.059 -0.025 0.000 0.900 122 L HN 0.335 nan 8.230 nan 0.000 0.436 123 S N -2.065 113.624 115.700 -0.018 0.000 2.575 123 S HA -0.002 4.468 4.470 0.000 0.000 0.215 123 S C 1.021 175.627 174.600 0.010 0.000 0.966 123 S CA -0.038 58.162 58.200 -0.001 0.000 0.911 123 S CB -0.766 62.433 63.200 -0.002 0.000 0.780 123 S HN 0.474 nan 8.310 nan 0.000 0.514 124 T N 0.974 115.528 114.554 0.001 0.000 2.946 124 T HA 0.254 4.604 4.350 0.000 0.000 0.311 124 T C 0.200 174.929 174.700 0.049 0.000 1.063 124 T CA -0.239 61.872 62.100 0.018 0.000 1.139 124 T CB 0.682 69.549 68.868 -0.001 0.000 0.994 124 T HN 0.169 nan 8.240 nan 0.000 0.547 125 S N 1.080 116.815 115.700 0.058 0.000 2.572 125 S HA 0.112 4.583 4.470 0.000 0.000 0.279 125 S C 1.256 175.904 174.600 0.080 0.000 1.341 125 S CA -0.964 57.275 58.200 0.066 0.000 1.043 125 S CB -0.211 63.028 63.200 0.064 0.000 0.887 125 S HN 0.871 nan 8.310 nan 0.000 0.516 126 C N 3.655 123.007 119.300 0.087 0.000 2.618 126 C HA 0.451 4.911 4.460 0.000 0.000 0.264 126 C C 1.468 176.478 174.990 0.033 0.000 1.334 126 C CA 0.202 59.276 59.018 0.094 0.000 1.731 126 C CB -1.875 25.933 27.740 0.114 0.000 1.852 126 C HN 1.171 nan 8.230 nan 0.000 0.566 127 G N 1.575 110.374 108.800 -0.001 0.000 2.660 127 G HA2 -0.161 3.799 3.960 0.000 0.000 0.215 127 G HA3 -0.161 3.799 3.960 0.000 0.000 0.215 127 G C -1.801 172.992 174.900 -0.178 0.000 1.345 127 G CA 0.025 45.074 45.100 -0.084 0.000 0.877 127 G HN 0.037 nan 8.290 nan 0.000 0.549 128 P HA 0.108 nan 4.420 nan 0.000 0.223 128 P C 1.173 178.253 177.300 -0.367 0.000 1.151 128 P CA 1.455 64.288 63.100 -0.446 0.000 0.787 128 P CB -0.063 31.220 31.700 -0.695 0.000 0.788 129 F N -1.114 118.779 119.950 -0.094 0.000 2.704 129 F HA 0.201 4.729 4.527 0.000 0.000 0.304 129 F C 1.004 176.661 175.800 -0.239 0.000 1.094 129 F CA -0.477 57.416 58.000 -0.179 0.000 1.275 129 F CB -0.170 38.674 39.000 -0.260 0.000 1.073 129 F HN -0.356 nan 8.300 nan 0.000 0.586 130 V N 3.353 123.213 119.914 -0.091 0.000 2.525 130 V HA 0.366 4.486 4.120 0.000 0.000 0.299 130 V C -2.110 173.986 176.094 0.003 0.000 1.034 130 V CA -1.971 60.270 62.300 -0.099 0.000 0.863 130 V CB 2.308 34.021 31.823 -0.182 0.000 0.999 130 V HN -0.182 nan 8.190 nan 0.000 0.423 131 P HA 0.273 nan 4.420 nan 0.000 0.273 131 P C 0.616 178.057 177.300 0.235 0.000 1.250 131 P CA 1.072 64.251 63.100 0.131 0.000 0.793 131 P CB 0.664 32.442 31.700 0.131 0.000 1.011 132 G N 0.969 109.846 108.800 0.128 0.000 2.578 132 G HA2 -0.246 3.714 3.960 0.000 0.000 0.275 132 G HA3 -0.246 3.714 3.960 0.000 0.000 0.275 132 G C -0.543 174.428 174.900 0.118 0.000 1.271 132 G CA 0.094 45.250 45.100 0.093 0.000 0.941 132 G HN 0.699 nan 8.290 nan 0.000 0.564 133 K N -0.257 120.192 120.400 0.082 0.000 2.280 133 K HA 0.480 4.800 4.320 0.000 0.000 0.234 133 K C 1.361 178.061 176.600 0.168 0.000 1.028 133 K CA -0.582 55.763 56.287 0.098 0.000 0.882 133 K CB 1.544 34.068 32.500 0.040 0.000 1.194 133 K HN 0.406 nan 8.250 nan 0.000 0.458 134 K N 1.216 121.708 120.400 0.153 0.000 2.103 134 K HA -0.148 4.172 4.320 0.000 0.000 0.207 134 K C 1.702 178.396 176.600 0.157 0.000 1.048 134 K CA 1.553 57.959 56.287 0.198 0.000 0.930 134 K CB -0.053 32.507 32.500 0.100 0.000 0.716 134 K HN 0.540 nan 8.250 nan 0.000 0.444 135 I N 2.348 122.958 120.570 0.066 0.000 2.756 135 I HA -0.193 3.978 4.170 0.000 0.000 0.262 135 I C 0.921 177.031 176.117 -0.013 0.000 1.225 135 I CA 1.390 62.709 61.300 0.032 0.000 1.472 135 I CB -0.238 37.765 38.000 0.006 0.000 1.094 135 I HN 0.117 nan 8.210 nan 0.000 0.454 136 D N -0.795 119.551 120.400 -0.090 0.000 2.355 136 D HA -0.054 4.586 4.640 0.000 0.000 0.218 136 D C 1.185 177.238 176.300 -0.411 0.000 1.004 136 D CA 0.780 54.616 54.000 -0.273 0.000 0.880 136 D CB -0.045 40.505 40.800 -0.417 0.000 0.911 136 D HN 0.532 nan 8.370 nan 0.000 0.528 137 H N -0.717 118.398 119.070 0.075 0.000 3.058 137 H HA 0.230 4.786 4.556 0.000 0.000 0.266 137 H C -0.029 175.351 175.328 0.088 0.000 1.135 137 H CA 0.129 56.225 56.048 0.080 0.000 1.174 137 H CB 1.657 31.477 29.762 0.097 0.000 1.581 137 H HN -0.117 nan 8.280 nan 0.000 0.553 138 V N 2.516 122.535 119.914 0.175 0.000 2.407 138 V HA 0.196 4.316 4.120 0.000 0.000 0.291 138 V C 0.426 176.573 176.094 0.088 0.000 1.018 138 V CA -0.901 61.490 62.300 0.151 0.000 0.842 138 V CB 2.418 34.373 31.823 0.220 0.000 0.996 138 V HN 0.007 nan 8.190 nan 0.000 0.426 139 K N 3.011 123.451 120.400 0.066 0.000 3.141 139 K HA 0.219 4.539 4.320 0.000 0.000 0.248 139 K C -0.553 176.071 176.600 0.041 0.000 1.282 139 K CA -0.216 56.096 56.287 0.042 0.000 1.251 139 K CB -0.316 32.202 32.500 0.030 0.000 1.533 139 K HN 0.798 nan 8.250 nan 0.000 0.409 140 D N 0.813 121.243 120.400 0.051 0.000 4.044 140 D HA -0.173 4.468 4.640 0.000 0.000 0.242 140 D C 0.931 177.260 176.300 0.049 0.000 1.076 140 D CA 1.622 55.649 54.000 0.046 0.000 1.171 140 D CB -0.984 39.834 40.800 0.030 0.000 0.866 140 D HN 0.618 nan 8.370 nan 0.000 0.413 141 G N -0.781 108.060 108.800 0.068 0.000 3.146 141 G HA2 -0.172 3.788 3.960 0.000 0.000 0.242 141 G HA3 -0.172 3.788 3.960 0.000 0.000 0.242 141 G C 0.274 175.211 174.900 0.061 0.000 1.853 141 G CA 0.360 45.497 45.100 0.061 0.000 1.465 141 G HN 1.364 nan 8.290 nan 0.000 0.537 142 V N 3.535 123.473 119.914 0.039 0.000 3.032 142 V HA 0.519 4.639 4.120 0.000 0.000 0.307 142 V C 0.635 176.750 176.094 0.035 0.000 1.097 142 V CA 1.357 63.671 62.300 0.023 0.000 1.191 142 V CB 1.177 33.008 31.823 0.012 0.000 0.964 142 V HN 1.205 nan 8.190 nan 0.000 0.494 143 M N 4.236 123.841 119.600 0.009 0.000 2.465 143 M HA 0.482 4.962 4.480 0.000 0.000 0.316 143 M C -0.355 175.957 176.300 0.020 0.000 1.121 143 M CA -0.774 54.534 55.300 0.014 0.000 0.934 143 M CB 1.530 34.086 32.600 -0.072 0.000 1.692 143 M HN 0.756 nan 8.290 nan 0.000 0.444 144 D N 2.873 123.316 120.400 0.071 0.000 2.515 144 D HA -0.123 4.517 4.640 0.000 0.000 0.230 144 D C 0.704 177.020 176.300 0.028 0.000 1.181 144 D CA 0.618 54.667 54.000 0.081 0.000 0.875 144 D CB 0.819 41.726 40.800 0.178 0.000 1.213 144 D HN 0.776 nan 8.370 nan 0.000 0.478 145 Q N 1.521 121.336 119.800 0.025 0.000 2.079 145 Q HA -0.140 4.200 4.340 0.000 0.000 0.200 145 Q C 1.829 177.834 176.000 0.007 0.000 0.974 145 Q CA 1.065 56.869 55.803 0.002 0.000 0.840 145 Q CB 0.001 28.741 28.738 0.003 0.000 0.898 145 Q HN 0.423 nan 8.270 nan 0.000 0.430 146 V N 0.684 120.607 119.914 0.015 0.000 2.427 146 V HA -0.204 3.916 4.120 0.000 0.000 0.248 146 V C 2.087 178.163 176.094 -0.029 0.000 1.051 146 V CA 1.409 63.706 62.300 -0.006 0.000 1.048 146 V CB -0.306 31.509 31.823 -0.013 0.000 0.666 146 V HN 0.495 nan 8.190 nan 0.000 0.456 147 L N -0.292 120.885 121.223 -0.075 0.000 2.044 147 L HA -0.008 4.332 4.340 0.000 0.000 0.205 147 L C 2.663 179.552 176.870 0.032 0.000 1.075 147 L CA 1.906 56.715 54.840 -0.051 0.000 0.747 147 L CB -0.790 41.236 42.059 -0.055 0.000 0.903 147 L HN 0.445 nan 8.230 nan 0.000 0.435 148 A N -0.040 122.775 122.820 -0.008 0.000 1.858 148 A HA -0.219 4.101 4.320 0.000 0.000 0.216 148 A C 2.130 179.724 177.584 0.018 0.000 1.190 148 A CA 1.511 53.526 52.037 -0.037 0.000 0.617 148 A CB -0.389 18.558 19.000 -0.087 0.000 0.827 148 A HN 0.267 nan 8.150 nan 0.000 0.443 149 K N -0.516 119.905 120.400 0.036 0.000 2.147 149 K HA -0.157 4.163 4.320 0.000 0.000 0.205 149 K C 1.883 178.589 176.600 0.176 0.000 1.049 149 K CA 1.603 57.941 56.287 0.085 0.000 0.936 149 K CB -0.725 31.809 32.500 0.056 0.000 0.722 149 K HN 0.841 nan 8.250 nan 0.000 0.446 150 H N 0.311 119.425 119.070 0.074 0.000 2.372 150 H HA 0.077 4.633 4.556 0.000 0.000 0.301 150 H C 1.972 177.388 175.328 0.146 0.000 1.065 150 H CA 0.918 57.028 56.048 0.104 0.000 1.364 150 H CB 0.241 30.061 29.762 0.096 0.000 1.406 150 H HN 0.023 nan 8.280 nan 0.000 0.521 151 L N 0.036 121.300 121.223 0.068 0.000 2.093 151 L HA -0.206 4.135 4.340 0.000 0.000 0.208 151 L C 2.599 179.534 176.870 0.108 0.000 1.085 151 L CA 1.176 56.079 54.840 0.105 0.000 0.755 151 L CB -0.710 41.519 42.059 0.283 0.000 0.904 151 L HN 0.296 nan 8.230 nan 0.000 0.435 152 Y N 1.328 121.576 120.300 -0.086 0.000 2.128 152 Y HA -0.285 4.265 4.550 0.000 0.000 0.284 152 Y C 2.576 178.476 175.900 0.001 0.000 1.154 152 Y CA 1.596 59.630 58.100 -0.111 0.000 1.149 152 Y CB -0.152 38.228 38.460 -0.134 0.000 0.976 152 Y HN -0.013 nan 8.280 nan 0.000 0.505 153 K N -0.595 119.800 120.400 -0.009 0.000 1.978 153 K HA -0.243 4.078 4.320 0.000 0.000 0.214 153 K C 2.226 178.754 176.600 -0.119 0.000 1.049 153 K CA 1.932 58.164 56.287 -0.092 0.000 0.939 153 K CB -0.886 31.624 32.500 0.016 0.000 0.721 153 K HN 0.354 nan 8.250 nan 0.000 0.441 154 C N 0.259 119.500 119.300 -0.098 0.000 2.401 154 C HA -0.166 4.294 4.460 0.000 0.000 0.276 154 C C 2.355 177.367 174.990 0.038 0.000 1.233 154 C CA 0.288 59.276 59.018 -0.051 0.000 1.753 154 C CB -1.096 26.592 27.740 -0.086 0.000 2.029 154 C HN 0.651 nan 8.230 nan 0.000 0.478 155 W N 1.177 122.414 121.300 -0.105 0.000 2.358 155 W HA -0.155 4.505 4.660 0.000 0.000 0.303 155 W C 2.423 178.842 176.519 -0.167 0.000 1.208 155 W CA 1.654 58.958 57.345 -0.069 0.000 1.274 155 W CB -0.389 29.057 29.460 -0.022 0.000 1.138 155 W HN 0.315 nan 8.180 nan 0.000 0.515 156 S N 0.418 116.024 115.700 -0.156 0.000 2.343 156 S HA -0.238 4.232 4.470 0.000 0.000 0.219 156 S C 1.838 176.306 174.600 -0.220 0.000 1.033 156 S CA 1.802 59.838 58.200 -0.274 0.000 1.014 156 S CB -1.075 61.871 63.200 -0.424 0.000 0.915 156 S HN 0.261 nan 8.310 nan 0.000 0.435 157 V N 1.932 121.742 119.914 -0.174 0.000 2.343 157 V HA -0.124 3.996 4.120 0.000 0.000 0.247 157 V C 2.224 178.219 176.094 -0.165 0.000 1.051 157 V CA 1.999 64.213 62.300 -0.145 0.000 1.036 157 V CB -1.096 30.661 31.823 -0.110 0.000 0.654 157 V HN 0.441 nan 8.190 nan 0.000 0.451 158 A N 0.282 122.989 122.820 -0.188 0.000 1.902 158 A HA -0.220 4.100 4.320 0.000 0.000 0.217 158 A C 2.077 179.484 177.584 -0.297 0.000 1.181 158 A CA 1.992 53.893 52.037 -0.225 0.000 0.623 158 A CB -0.954 17.906 19.000 -0.234 0.000 0.818 158 A HN 0.685 nan 8.150 nan 0.000 0.443 159 N N 0.261 118.727 118.700 -0.390 0.000 2.571 159 N HA -0.078 4.662 4.740 0.000 0.000 0.189 159 N C 1.343 176.715 175.510 -0.230 0.000 1.154 159 N CA 1.095 53.921 53.050 -0.373 0.000 0.907 159 N CB -0.012 38.194 38.487 -0.468 0.000 0.977 159 N HN 0.657 nan 8.380 nan 0.000 0.449 160 S N -1.437 114.151 115.700 -0.187 0.000 2.556 160 S HA 0.244 4.714 4.470 0.000 0.000 0.216 160 S C 1.370 175.899 174.600 -0.119 0.000 0.970 160 S CA 0.424 58.544 58.200 -0.134 0.000 0.912 160 S CB 0.665 63.797 63.200 -0.113 0.000 0.790 160 S HN 0.296 nan 8.310 nan 0.000 0.504 161 G N 1.479 110.198 108.800 -0.136 0.000 2.175 161 G HA2 -0.272 3.688 3.960 0.000 0.000 0.244 161 G HA3 -0.272 3.688 3.960 0.000 0.000 0.244 161 G C -0.091 174.749 174.900 -0.099 0.000 0.982 161 G CA 0.202 45.233 45.100 -0.116 0.000 0.641 161 G HN 0.760 nan 8.290 nan 0.000 0.527 162 K N 1.054 121.392 120.400 -0.103 0.000 2.234 162 K HA 0.710 5.030 4.320 0.000 0.000 0.282 162 K C 0.882 177.424 176.600 -0.097 0.000 1.039 162 K CA 0.019 56.252 56.287 -0.090 0.000 0.928 162 K CB 0.806 33.253 32.500 -0.089 0.000 1.039 162 K HN 0.657 nan 8.250 nan 0.000 0.470 163 A N 4.886 127.657 122.820 -0.082 0.000 2.520 163 A HA 0.187 4.507 4.320 0.000 0.000 0.235 163 A C -0.003 177.516 177.584 -0.108 0.000 1.065 163 A CA -0.163 51.828 52.037 -0.076 0.000 0.764 163 A CB 0.065 19.039 19.000 -0.043 0.000 1.002 163 A HN 0.782 nan 8.150 nan 0.000 0.502 164 L N 0.930 122.105 121.223 -0.079 0.000 2.431 164 L HA 0.315 4.655 4.340 0.000 0.000 0.260 164 L C 0.138 176.990 176.870 -0.031 0.000 1.098 164 L CA -0.776 54.018 54.840 -0.077 0.000 0.800 164 L CB 0.597 42.664 42.059 0.013 0.000 1.210 164 L HN 0.791 nan 8.230 nan 0.000 0.465 165 H N -0.856 118.315 119.070 0.167 0.000 2.848 165 H HA 0.031 4.587 4.556 0.000 0.000 0.317 165 H C -0.265 175.210 175.328 0.245 0.000 1.046 165 H CA 0.144 56.323 56.048 0.219 0.000 1.470 165 H CB 0.114 30.037 29.762 0.268 0.000 1.483 165 H HN 0.401 nan 8.280 nan 0.000 0.548 166 H N 5.043 124.256 119.070 0.238 0.000 3.045 166 H HA 0.218 4.775 4.556 0.000 0.000 0.254 166 H C -0.602 174.847 175.328 0.202 0.000 1.747 166 H CA -0.390 55.759 56.048 0.169 0.000 1.444 166 H CB -0.191 29.686 29.762 0.193 0.000 1.778 166 H HN 0.477 nan 8.280 nan 0.000 0.544 167 I N 4.039 124.718 120.570 0.182 0.000 2.608 167 I HA 0.283 4.453 4.170 0.000 0.000 0.295 167 I C -1.502 174.558 176.117 -0.095 0.000 1.049 167 I CA -0.703 60.673 61.300 0.126 0.000 1.063 167 I CB 1.285 39.395 38.000 0.183 0.000 1.248 167 I HN 0.353 nan 8.210 nan 0.000 0.424 168 Y N 4.663 124.988 120.300 0.042 0.000 2.630 168 Y HA 0.766 5.317 4.550 0.000 0.000 0.337 168 Y C 0.184 176.018 175.900 -0.110 0.000 1.051 168 Y CA -0.970 57.142 58.100 0.020 0.000 1.121 168 Y CB 1.604 40.181 38.460 0.196 0.000 1.299 168 Y HN 0.517 nan 8.280 nan 0.000 0.498 169 A N 0.479 123.332 122.820 0.055 0.000 2.290 169 A HA 0.518 4.839 4.320 0.000 0.000 0.310 169 A C -0.677 176.841 177.584 -0.110 0.000 1.202 169 A CA -0.551 51.448 52.037 -0.063 0.000 0.837 169 A CB 0.177 19.137 19.000 -0.067 0.000 1.139 169 A HN 0.871 nan 8.150 nan 0.000 0.509 170 C N 2.403 121.584 119.300 -0.198 0.000 2.463 170 C HA 0.839 5.300 4.460 0.000 0.000 0.380 170 C C 0.879 175.735 174.990 -0.224 0.000 1.264 170 C CA 0.875 59.701 59.018 -0.320 0.000 2.161 170 C CB -0.090 27.432 27.740 -0.365 0.000 2.515 170 C HN 1.174 nan 8.230 nan 0.000 0.565 171 G N 4.051 112.709 108.800 -0.237 0.000 2.721 171 G HA2 0.653 4.613 3.960 0.000 0.000 0.296 171 G HA3 0.653 4.613 3.960 0.000 0.000 0.296 171 G C -2.046 172.772 174.900 -0.136 0.000 1.383 171 G CA -0.534 44.479 45.100 -0.144 0.000 0.788 171 G HN 0.782 nan 8.290 nan 0.000 0.500 172 L N 0.147 121.322 121.223 -0.080 0.000 2.401 172 L HA 0.517 4.857 4.340 0.000 0.000 0.266 172 L C -0.115 176.742 176.870 -0.023 0.000 0.991 172 L CA -0.921 53.885 54.840 -0.057 0.000 0.818 172 L CB 2.599 44.626 42.059 -0.053 0.000 1.321 172 L HN 0.518 nan 8.230 nan 0.000 0.413 173 K N 1.796 122.192 120.400 -0.007 0.000 2.349 173 K HA 0.059 4.380 4.320 0.000 0.000 0.289 173 K C -0.567 176.044 176.600 0.018 0.000 1.064 173 K CA -0.373 55.923 56.287 0.016 0.000 0.947 173 K CB 0.516 33.032 32.500 0.027 0.000 1.007 173 K HN 0.377 nan 8.250 nan 0.000 0.478 174 D N 5.138 125.566 120.400 0.046 0.000 2.352 174 D HA 0.045 4.685 4.640 0.000 0.000 0.245 174 D C -0.894 175.493 176.300 0.145 0.000 1.224 174 D CA 0.114 54.164 54.000 0.083 0.000 0.879 174 D CB 0.364 41.230 40.800 0.110 0.000 1.057 174 D HN 0.655 nan 8.370 nan 0.000 0.491 175 E N 2.466 122.674 120.200 0.014 0.000 2.416 175 E HA 0.264 4.614 4.350 0.000 0.000 0.280 175 E C -0.985 175.373 176.600 -0.402 0.000 1.055 175 E CA -0.959 55.369 56.400 -0.120 0.000 0.825 175 E CB 0.405 30.082 29.700 -0.040 0.000 1.312 175 E HN 0.204 nan 8.360 nan 0.000 0.452 176 L N 1.615 122.460 121.223 -0.629 0.000 2.453 176 L HA 0.355 4.695 4.340 0.000 0.000 0.272 176 L C 0.238 176.950 176.870 -0.262 0.000 1.182 176 L CA -0.212 54.295 54.840 -0.555 0.000 0.858 176 L CB 0.069 41.792 42.059 -0.560 0.000 1.120 176 L HN 0.422 nan 8.230 nan 0.000 0.474 177 R N 2.747 123.014 120.500 -0.388 0.000 2.808 177 R HA 0.514 4.855 4.340 0.000 0.000 0.272 177 R C -2.632 173.093 176.300 -0.958 0.000 0.995 177 R CA -2.571 53.189 56.100 -0.566 0.000 0.917 177 R CB 1.353 31.449 30.300 -0.341 0.000 1.217 177 R HN 0.194 nan 8.270 nan 0.000 0.471 178 P HA 0.015 nan 4.420 nan 0.000 0.269 178 P C 0.966 178.048 177.300 -0.364 0.000 1.209 178 P CA -0.411 62.178 63.100 -0.852 0.000 0.776 178 P CB 0.560 31.936 31.700 -0.540 0.000 0.876 179 L N 2.818 123.932 121.223 -0.183 0.000 2.043 179 L HA -0.224 4.117 4.340 0.000 0.000 0.212 179 L C 1.477 178.292 176.870 -0.092 0.000 1.075 179 L CA 2.123 56.905 54.840 -0.097 0.000 0.752 179 L CB -1.244 40.801 42.059 -0.023 0.000 0.891 179 L HN 0.301 nan 8.230 nan 0.000 0.432 180 D N -0.583 119.764 120.400 -0.089 0.000 2.104 180 D HA -0.168 4.472 4.640 0.000 0.000 0.194 180 D C 2.103 178.355 176.300 -0.081 0.000 0.994 180 D CA 1.020 54.979 54.000 -0.068 0.000 0.830 180 D CB -0.024 40.744 40.800 -0.054 0.000 0.959 180 D HN 0.258 nan 8.370 nan 0.000 0.452 181 K N 0.571 120.900 120.400 -0.119 0.000 2.103 181 K HA -0.056 4.264 4.320 0.000 0.000 0.207 181 K C 2.259 178.802 176.600 -0.095 0.000 1.048 181 K CA 0.279 56.501 56.287 -0.110 0.000 0.930 181 K CB -0.814 31.598 32.500 -0.147 0.000 0.716 181 K HN 0.147 nan 8.250 nan 0.000 0.444 182 V N 1.709 121.557 119.914 -0.110 0.000 2.307 182 V HA -0.215 3.905 4.120 0.000 0.000 0.245 182 V C 2.265 178.327 176.094 -0.054 0.000 1.045 182 V CA 1.660 63.909 62.300 -0.086 0.000 1.024 182 V CB -0.409 31.358 31.823 -0.093 0.000 0.651 182 V HN 0.319 nan 8.190 nan 0.000 0.449 183 K N 0.576 120.947 120.400 -0.048 0.000 2.147 183 K HA -0.172 4.148 4.320 0.000 0.000 0.205 183 K C 1.657 178.242 176.600 -0.026 0.000 1.049 183 K CA 1.551 57.819 56.287 -0.030 0.000 0.936 183 K CB -0.130 32.355 32.500 -0.025 0.000 0.722 183 K HN 0.742 nan 8.250 nan 0.000 0.446 184 E N 0.335 120.516 120.200 -0.031 0.000 2.370 184 E HA 0.092 4.442 4.350 0.000 0.000 0.194 184 E C 0.103 176.690 176.600 -0.021 0.000 1.057 184 E CA -0.016 56.370 56.400 -0.023 0.000 1.011 184 E CB 0.020 29.707 29.700 -0.022 0.000 1.132 184 E HN 0.197 nan 8.360 nan 0.000 0.450 185 G N 2.292 111.077 108.800 -0.025 0.000 2.395 185 G HA2 -0.319 3.641 3.960 0.000 0.000 0.292 185 G HA3 -0.319 3.641 3.960 0.000 0.000 0.292 185 G C 0.031 174.918 174.900 -0.022 0.000 0.953 185 G CA 0.578 45.664 45.100 -0.022 0.000 1.207 185 G HN 0.353 nan 8.290 nan 0.000 0.503 186 K N -0.130 120.250 120.400 -0.033 0.000 3.129 186 K HA 0.159 4.479 4.320 0.000 0.000 0.224 186 K C 0.793 177.374 176.600 -0.032 0.000 1.249 186 K CA -0.382 55.889 56.287 -0.027 0.000 1.177 186 K CB 0.507 32.990 32.500 -0.029 0.000 1.393 186 K HN 0.413 nan 8.250 nan 0.000 0.459 187 K N 1.565 121.948 120.400 -0.030 0.000 2.205 187 K HA 0.190 4.510 4.320 0.000 0.000 0.279 187 K C -0.352 176.244 176.600 -0.008 0.000 1.027 187 K CA -0.429 55.840 56.287 -0.030 0.000 0.932 187 K CB 0.743 33.221 32.500 -0.036 0.000 1.032 187 K HN 0.139 nan 8.250 nan 0.000 0.466 188 R N 3.128 123.631 120.500 0.004 0.000 2.531 188 R HA 0.250 4.590 4.340 0.000 0.000 0.273 188 R C -0.092 176.222 176.300 0.023 0.000 1.070 188 R CA -0.640 55.482 56.100 0.037 0.000 1.112 188 R CB 0.563 30.898 30.300 0.059 0.000 1.049 188 R HN 0.485 nan 8.270 nan 0.000 0.508 189 L N 2.764 124.012 121.223 0.042 0.000 2.439 189 L HA 0.219 4.559 4.340 0.000 0.000 0.269 189 L C -0.091 176.774 176.870 -0.007 0.000 1.179 189 L CA -0.085 54.723 54.840 -0.052 0.000 0.828 189 L CB 0.407 42.399 42.059 -0.111 0.000 1.106 189 L HN 0.325 nan 8.230 nan 0.000 0.467 190 L N 1.276 122.433 121.223 -0.111 0.000 2.331 190 L HA 0.359 4.699 4.340 0.000 0.000 0.275 190 L C -1.290 175.480 176.870 -0.168 0.000 1.022 190 L CA -0.404 54.427 54.840 -0.015 0.000 0.812 190 L CB 1.598 43.651 42.059 -0.010 0.000 1.257 190 L HN 0.504 nan 8.230 nan 0.000 0.435 191 W N 1.240 122.503 121.300 -0.063 0.000 2.413 191 W HA 0.475 5.135 4.660 0.000 0.000 0.308 191 W C 0.442 177.064 176.519 0.172 0.000 0.997 191 W CA -0.717 56.572 57.345 -0.094 0.000 1.447 191 W CB 1.575 30.743 29.460 -0.486 0.000 1.263 191 W HN 0.461 nan 8.180 nan 0.000 0.416 192 G N 2.283 111.256 108.800 0.289 0.000 2.439 192 G HA2 0.237 4.198 3.960 0.000 0.000 0.298 192 G HA3 0.237 4.198 3.960 0.000 0.000 0.298 192 G C -0.030 175.033 174.900 0.272 0.000 1.044 192 G CA -0.306 44.933 45.100 0.232 0.000 1.168 192 G HN 0.590 nan 8.290 nan 0.000 0.433 193 C N 3.308 122.776 119.300 0.280 0.000 2.662 193 C HA 0.188 4.648 4.460 0.000 0.000 0.420 193 C C 1.004 175.952 174.990 -0.071 0.000 1.314 193 C CA -0.506 58.486 59.018 -0.043 0.000 1.963 193 C CB -0.028 27.721 27.740 0.016 0.000 2.686 193 C HN 0.832 nan 8.230 nan 0.000 0.609 194 D N 3.109 123.409 120.400 -0.166 0.000 2.450 194 D HA -0.025 4.615 4.640 0.000 0.000 0.247 194 D C 0.907 177.263 176.300 0.094 0.000 1.162 194 D CA 0.277 54.257 54.000 -0.032 0.000 0.879 194 D CB 1.023 41.839 40.800 0.026 0.000 1.163 194 D HN 0.418 nan 8.370 nan 0.000 0.472 195 V N 4.230 124.244 119.914 0.167 0.000 2.720 195 V HA -0.054 4.066 4.120 0.000 0.000 0.256 195 V C 1.804 178.031 176.094 0.221 0.000 1.082 195 V CA 2.403 64.821 62.300 0.196 0.000 1.101 195 V CB -0.686 31.273 31.823 0.226 0.000 0.693 195 V HN 0.772 nan 8.190 nan 0.000 0.479 196 G N -0.550 108.396 108.800 0.243 0.000 2.414 196 G HA2 -0.180 3.780 3.960 0.000 0.000 0.215 196 G HA3 -0.180 3.780 3.960 0.000 0.000 0.215 196 G C 1.629 176.625 174.900 0.161 0.000 1.188 196 G CA 1.141 46.328 45.100 0.145 0.000 0.783 196 G HN 0.423 nan 8.290 nan 0.000 0.537 197 V N 1.737 121.735 119.914 0.141 0.000 2.332 197 V HA -0.169 3.951 4.120 0.000 0.000 0.248 197 V C 3.344 179.525 176.094 0.144 0.000 1.055 197 V CA 2.086 64.454 62.300 0.114 0.000 1.038 197 V CB -0.920 30.944 31.823 0.068 0.000 0.651 197 V HN 0.476 nan 8.190 nan 0.000 0.450 198 A N -0.133 122.771 122.820 0.140 0.000 1.933 198 A HA -0.148 4.173 4.320 0.000 0.000 0.218 198 A C 2.357 180.047 177.584 0.177 0.000 1.175 198 A CA 2.095 54.220 52.037 0.148 0.000 0.628 198 A CB -0.613 18.448 19.000 0.102 0.000 0.814 198 A HN 0.380 nan 8.150 nan 0.000 0.444 199 V N -0.887 119.138 119.914 0.185 0.000 2.358 199 V HA -0.293 3.827 4.120 0.000 0.000 0.246 199 V C 2.608 178.880 176.094 0.297 0.000 1.047 199 V CA 1.891 64.301 62.300 0.184 0.000 1.035 199 V CB -1.376 30.529 31.823 0.136 0.000 0.658 199 V HN 0.692 nan 8.190 nan 0.000 0.452 200 C N 0.681 120.168 119.300 0.313 0.000 2.432 200 C HA -0.044 4.416 4.460 0.000 0.000 0.277 200 C C 3.150 178.239 174.990 0.165 0.000 1.249 200 C CA 0.840 60.008 59.018 0.249 0.000 1.725 200 C CB -1.349 26.454 27.740 0.104 0.000 2.028 200 C HN 0.619 nan 8.230 nan 0.000 0.477 201 A N 0.396 123.345 122.820 0.214 0.000 1.969 201 A HA 0.147 4.467 4.320 0.000 0.000 0.218 201 A C 2.326 180.200 177.584 0.484 0.000 1.169 201 A CA 1.810 54.031 52.037 0.306 0.000 0.635 201 A CB -0.713 18.563 19.000 0.459 0.000 0.810 201 A HN 0.567 nan 8.150 nan 0.000 0.445 202 A N -0.024 123.094 122.820 0.497 0.000 1.933 202 A HA 0.166 4.487 4.320 0.000 0.000 0.218 202 A C 2.464 180.259 177.584 0.351 0.000 1.175 202 A CA 1.951 54.313 52.037 0.542 0.000 0.628 202 A CB -0.886 18.282 19.000 0.281 0.000 0.814 202 A HN 0.989 nan 8.150 nan 0.000 0.444 203 A N -0.731 122.235 122.820 0.245 0.000 1.930 203 A HA 0.057 4.377 4.320 0.000 0.000 0.217 203 A C 2.169 179.789 177.584 0.059 0.000 1.175 203 A CA 1.731 53.885 52.037 0.195 0.000 0.627 203 A CB -0.687 18.520 19.000 0.344 0.000 0.815 203 A HN 0.381 nan 8.150 nan 0.000 0.443 204 V N -2.054 117.804 119.914 -0.093 0.000 2.591 204 V HA -0.064 4.057 4.120 0.000 0.000 0.249 204 V C 1.762 177.580 176.094 -0.460 0.000 1.053 204 V CA 1.426 63.503 62.300 -0.373 0.000 1.068 204 V CB -0.663 30.736 31.823 -0.706 0.000 0.689 204 V HN 0.534 nan 8.190 nan 0.000 0.462 205 F N -1.272 118.546 119.950 -0.220 0.000 2.706 205 F HA 0.266 4.793 4.527 0.000 0.000 0.308 205 F C 1.979 177.566 175.800 -0.355 0.000 1.095 205 F CA -0.171 57.519 58.000 -0.517 0.000 1.244 205 F CB -0.660 37.582 39.000 -1.263 0.000 1.063 205 F HN 0.186 nan 8.300 nan 0.000 0.582 206 H N 0.819 119.933 119.070 0.073 0.000 2.265 206 H HA -0.167 4.389 4.556 0.000 0.000 0.295 206 H C 2.117 177.558 175.328 0.188 0.000 1.084 206 H CA 2.590 58.780 56.048 0.237 0.000 1.261 206 H CB -0.065 29.827 29.762 0.216 0.000 1.360 206 H HN -0.047 nan 8.280 nan 0.000 0.487 207 N N 0.267 119.049 118.700 0.137 0.000 2.025 207 N HA -0.166 4.574 4.740 0.000 0.000 0.194 207 N C 2.079 177.626 175.510 0.061 0.000 1.044 207 N CA 1.413 54.515 53.050 0.087 0.000 0.851 207 N CB -0.641 37.913 38.487 0.112 0.000 1.036 207 N HN 0.373 nan 8.380 nan 0.000 0.422 208 I N 1.271 121.873 120.570 0.054 0.000 2.208 208 I HA -0.228 3.942 4.170 0.000 0.000 0.245 208 I C 2.006 178.140 176.117 0.029 0.000 1.097 208 I CA 1.033 62.358 61.300 0.041 0.000 1.363 208 I CB -0.668 37.368 38.000 0.060 0.000 1.051 208 I HN 0.135 nan 8.210 nan 0.000 0.413 209 C N -0.521 118.796 119.300 0.027 0.000 2.446 209 C HA -0.130 4.330 4.460 0.000 0.000 0.279 209 C C 2.624 177.644 174.990 0.049 0.000 1.366 209 C CA 0.696 59.745 59.018 0.052 0.000 1.763 209 C CB -1.459 26.365 27.740 0.139 0.000 1.929 209 C HN 0.662 nan 8.230 nan 0.000 0.509 210 Y N 2.087 122.312 120.300 -0.126 0.000 2.314 210 Y HA -0.066 4.484 4.550 0.000 0.000 0.293 210 Y C 2.277 178.149 175.900 -0.047 0.000 1.129 210 Y CA 1.468 59.487 58.100 -0.135 0.000 1.201 210 Y CB -0.293 37.997 38.460 -0.284 0.000 0.999 210 Y HN 0.080 nan 8.280 nan 0.000 0.541 211 K N 0.644 120.984 120.400 -0.099 0.000 2.002 211 K HA -0.162 4.159 4.320 0.000 0.000 0.209 211 K C 2.192 178.716 176.600 -0.127 0.000 1.048 211 K CA 1.662 57.865 56.287 -0.139 0.000 0.930 211 K CB -0.989 31.485 32.500 -0.045 0.000 0.714 211 K HN 0.416 nan 8.250 nan 0.000 0.438 212 L N 1.219 122.415 121.223 -0.045 0.000 2.043 212 L HA -0.232 4.108 4.340 0.000 0.000 0.212 212 L C 2.704 179.574 176.870 0.000 0.000 1.075 212 L CA 1.580 56.435 54.840 0.026 0.000 0.752 212 L CB -0.447 41.653 42.059 0.068 0.000 0.891 212 L HN 0.255 nan 8.230 nan 0.000 0.432 213 K N -0.284 120.074 120.400 -0.069 0.000 2.097 213 K HA -0.189 4.131 4.320 0.000 0.000 0.206 213 K C 2.056 178.579 176.600 -0.128 0.000 1.049 213 K CA 1.227 57.465 56.287 -0.081 0.000 0.933 213 K CB 0.048 32.503 32.500 -0.076 0.000 0.717 213 K HN 0.126 nan 8.250 nan 0.000 0.442 214 M N 0.973 120.423 119.600 -0.250 0.000 2.557 214 M HA -0.040 4.441 4.480 0.000 0.000 0.259 214 M C 1.554 177.831 176.300 -0.038 0.000 1.086 214 M CA 0.849 56.028 55.300 -0.202 0.000 1.096 214 M CB 0.102 32.511 32.600 -0.320 0.000 1.424 214 M HN 0.234 nan 8.290 nan 0.000 0.488 215 V N -3.701 116.233 119.914 0.033 0.000 3.159 215 V HA 0.504 4.624 4.120 0.000 0.000 0.333 215 V C 1.838 178.044 176.094 0.186 0.000 1.424 215 V CA 0.333 62.759 62.300 0.209 0.000 1.125 215 V CB -1.002 31.000 31.823 0.297 0.000 1.075 215 V HN 0.151 nan 8.190 nan 0.000 0.482 216 A N 2.872 125.733 122.820 0.068 0.000 1.917 216 A HA -0.225 4.095 4.320 0.000 0.000 0.219 216 A C 2.315 179.941 177.584 0.070 0.000 1.182 216 A CA 2.373 54.454 52.037 0.073 0.000 0.633 216 A CB -0.589 18.442 19.000 0.051 0.000 0.819 216 A HN 0.812 nan 8.150 nan 0.000 0.448 217 R N -1.690 118.751 120.500 -0.098 0.000 2.249 217 R HA -0.116 4.225 4.340 0.000 0.000 0.230 217 R C 1.084 177.266 176.300 -0.195 0.000 1.121 217 R CA 1.847 57.812 56.100 -0.224 0.000 0.997 217 R CB -0.576 29.456 30.300 -0.448 0.000 0.867 217 R HN 0.464 nan 8.270 nan 0.000 0.465 218 F N 0.724 120.766 119.950 0.154 0.000 2.656 218 F HA 0.354 4.881 4.527 0.000 0.000 0.291 218 F C 1.684 177.355 175.800 -0.216 0.000 1.122 218 F CA 0.651 58.697 58.000 0.077 0.000 1.427 218 F CB 0.014 39.057 39.000 0.071 0.000 1.125 218 F HN 0.363 nan 8.300 nan 0.000 0.583 219 G N 0.976 109.718 108.800 -0.097 0.000 2.693 219 G HA2 -0.235 3.725 3.960 0.000 0.000 0.226 219 G HA3 -0.235 3.725 3.960 0.000 0.000 0.226 219 G C -2.035 172.479 174.900 -0.644 0.000 1.354 219 G CA -0.364 44.377 45.100 -0.598 0.000 0.873 219 G HN 0.079 nan 8.290 nan 0.000 0.562 220 P HA 0.127 nan 4.420 nan 0.000 0.219 220 P C 1.077 178.056 177.300 -0.535 0.000 1.150 220 P CA 0.679 63.069 63.100 -1.182 0.000 0.814 220 P CB 0.075 30.651 31.700 -1.873 0.000 0.787 221 I N 0.217 120.633 120.570 -0.258 0.000 2.578 221 I HA 0.018 4.188 4.170 0.000 0.000 0.286 221 I C 1.363 177.492 176.117 0.020 0.000 1.126 221 I CA -0.123 61.161 61.300 -0.026 0.000 1.380 221 I CB 0.527 38.577 38.000 0.084 0.000 1.408 221 I HN -0.046 nan 8.210 nan 0.000 0.532 222 A N 6.620 129.504 122.820 0.107 0.000 2.251 222 A HA 0.157 4.477 4.320 0.000 0.000 0.209 222 A C 0.865 178.529 177.584 0.133 0.000 1.187 222 A CA -0.089 52.101 52.037 0.255 0.000 0.823 222 A CB -0.098 19.240 19.000 0.563 0.000 0.846 222 A HN 0.496 nan 8.150 nan 0.000 0.486 223 V N 0.491 120.282 119.914 -0.206 0.000 2.509 223 V HA 0.368 4.488 4.120 0.000 0.000 0.297 223 V C 1.519 177.597 176.094 -0.026 0.000 1.014 223 V CA 1.345 63.437 62.300 -0.348 0.000 1.127 223 V CB -0.179 31.401 31.823 -0.404 0.000 0.925 223 V HN 1.038 nan 8.190 nan 0.000 0.480 224 G N 3.298 112.149 108.800 0.086 0.000 2.184 224 G HA2 -0.178 3.782 3.960 0.000 0.000 0.206 224 G HA3 -0.178 3.782 3.960 0.000 0.000 0.206 224 G C 0.020 174.965 174.900 0.075 0.000 0.995 224 G CA -0.063 45.080 45.100 0.071 0.000 0.651 224 G HN 0.816 nan 8.290 nan 0.000 0.511 225 V N 1.336 121.319 119.914 0.115 0.000 2.775 225 V HA 0.522 4.642 4.120 0.000 0.000 0.299 225 V C -0.222 175.903 176.094 0.051 0.000 1.062 225 V CA 0.262 62.608 62.300 0.077 0.000 1.063 225 V CB 1.735 33.624 31.823 0.110 0.000 0.994 225 V HN 0.308 nan 8.190 nan 0.000 0.483 226 D N 5.594 126.006 120.400 0.020 0.000 2.461 226 D HA 0.249 4.889 4.640 0.000 0.000 0.240 226 D C 0.564 176.871 176.300 0.012 0.000 1.094 226 D CA -0.468 53.541 54.000 0.016 0.000 0.868 226 D CB 1.289 42.096 40.800 0.012 0.000 1.062 226 D HN 0.401 nan 8.370 nan 0.000 0.530 227 M N 1.991 121.600 119.600 0.015 0.000 2.686 227 M HA -0.036 4.444 4.480 0.000 0.000 0.246 227 M C 1.433 177.759 176.300 0.043 0.000 1.096 227 M CA 0.538 55.861 55.300 0.038 0.000 1.076 227 M CB -0.503 32.114 32.600 0.029 0.000 1.504 227 M HN 0.263 nan 8.290 nan 0.000 0.524 228 T N 0.056 114.624 114.554 0.024 0.000 3.054 228 T HA 0.093 4.443 4.350 0.000 0.000 0.255 228 T C 0.963 175.675 174.700 0.021 0.000 1.035 228 T CA 0.115 62.229 62.100 0.024 0.000 0.941 228 T CB 0.234 69.112 68.868 0.017 0.000 1.026 228 T HN 0.527 nan 8.240 nan 0.000 0.533 229 S N 0.000 115.710 115.700 0.016 0.000 2.677 229 S HA 0.452 4.922 4.470 0.000 0.000 0.290 229 S C 1.008 175.610 174.600 0.003 0.000 1.124 229 S CA -0.804 57.399 58.200 0.006 0.000 1.017 229 S CB 0.989 64.187 63.200 -0.003 0.000 1.215 229 S HN 0.228 nan 8.310 nan 0.000 0.524 230 R N -0.054 120.441 120.500 -0.010 0.000 2.323 230 R HA 0.026 4.366 4.340 0.000 0.000 0.198 230 R C 0.513 176.778 176.300 -0.059 0.000 0.988 230 R CA 0.688 56.779 56.100 -0.015 0.000 1.041 230 R CB -0.598 29.696 30.300 -0.010 0.000 0.926 230 R HN 0.615 nan 8.270 nan 0.000 0.476 231 D N -0.000 120.354 120.400 -0.077 0.000 2.149 231 D HA -0.163 4.477 4.640 0.000 0.000 0.198 231 D C 1.764 177.962 176.300 -0.169 0.000 0.990 231 D CA 1.283 55.203 54.000 -0.133 0.000 0.839 231 D CB -0.040 40.702 40.800 -0.096 0.000 0.948 231 D HN 0.087 nan 8.370 nan 0.000 0.460 232 V N 1.828 121.672 119.914 -0.116 0.000 2.233 232 V HA -0.255 3.865 4.120 0.000 0.000 0.247 232 V C 2.042 177.970 176.094 -0.277 0.000 1.050 232 V CA 1.948 64.141 62.300 -0.180 0.000 1.010 232 V CB -0.528 31.300 31.823 0.009 0.000 0.637 232 V HN 0.177 nan 8.190 nan 0.000 0.444 233 D N 0.160 120.500 120.400 -0.101 0.000 2.116 233 D HA -0.167 4.473 4.640 0.000 0.000 0.193 233 D C 2.195 178.402 176.300 -0.154 0.000 0.998 233 D CA 1.885 55.856 54.000 -0.048 0.000 0.836 233 D CB -0.166 40.694 40.800 0.101 0.000 0.951 233 D HN 0.373 nan 8.370 nan 0.000 0.449 234 V N 2.921 122.749 119.914 -0.143 0.000 2.261 234 V HA -0.229 3.891 4.120 0.000 0.000 0.246 234 V C 2.660 178.643 176.094 -0.186 0.000 1.047 234 V CA 1.539 63.758 62.300 -0.134 0.000 1.015 234 V CB -0.700 31.006 31.823 -0.196 0.000 0.642 234 V HN 0.293 nan 8.190 nan 0.000 0.446 235 I N -1.331 119.040 120.570 -0.333 0.000 2.286 235 I HA -0.231 3.939 4.170 0.000 0.000 0.248 235 I C 2.368 178.138 176.117 -0.578 0.000 1.115 235 I CA 2.113 63.084 61.300 -0.548 0.000 1.392 235 I CB -0.472 36.906 38.000 -1.037 0.000 1.065 235 I HN 0.230 nan 8.210 nan 0.000 0.418 236 I N 1.806 121.973 120.570 -0.672 0.000 2.500 236 I HA -0.187 3.983 4.170 0.000 0.000 0.252 236 I C 2.116 177.930 176.117 -0.504 0.000 1.142 236 I CA 1.313 62.121 61.300 -0.820 0.000 1.451 236 I CB -0.256 36.909 38.000 -1.391 0.000 1.093 236 I HN 0.304 nan 8.210 nan 0.000 0.430 237 N N 0.254 118.772 118.700 -0.303 0.000 2.331 237 N HA -0.174 4.566 4.740 0.000 0.000 0.180 237 N C 1.635 177.125 175.510 -0.035 0.000 1.019 237 N CA 0.747 53.738 53.050 -0.100 0.000 0.881 237 N CB -0.148 38.335 38.487 -0.006 0.000 0.972 237 N HN 0.343 nan 8.380 nan 0.000 0.435 238 N N 0.737 119.419 118.700 -0.029 0.000 2.381 238 N HA -0.064 4.676 4.740 0.000 0.000 0.182 238 N C 1.374 176.929 175.510 0.076 0.000 1.025 238 N CA 0.525 53.614 53.050 0.064 0.000 0.888 238 N CB 0.211 38.795 38.487 0.160 0.000 0.965 238 N HN 0.236 nan 8.380 nan 0.000 0.438 239 L N -0.074 121.159 121.223 0.016 0.000 2.130 239 L HA -0.021 4.319 4.340 0.000 0.000 0.200 239 L C 2.417 179.459 176.870 0.286 0.000 1.075 239 L CA 1.241 56.158 54.840 0.129 0.000 0.768 239 L CB -0.640 41.351 42.059 -0.114 0.000 0.933 239 L HN 0.206 nan 8.230 nan 0.000 0.451 240 T N -3.145 111.503 114.554 0.158 0.000 3.163 240 T HA -0.064 4.286 4.350 0.000 0.000 0.260 240 T C 1.803 176.593 174.700 0.150 0.000 1.156 240 T CA 0.794 63.053 62.100 0.266 0.000 1.072 240 T CB -0.329 68.625 68.868 0.144 0.000 0.937 240 T HN 0.383 nan 8.240 nan 0.000 0.528 241 S N 1.572 117.335 115.700 0.105 0.000 2.414 241 S HA 0.061 4.532 4.470 0.000 0.000 0.227 241 S C 1.780 176.414 174.600 0.057 0.000 1.022 241 S CA 0.015 58.257 58.200 0.071 0.000 0.958 241 S CB -0.085 63.148 63.200 0.057 0.000 0.797 241 S HN 0.437 nan 8.310 nan 0.000 0.493 242 K N 1.112 121.549 120.400 0.061 0.000 2.380 242 K HA 0.591 4.911 4.320 0.000 0.000 0.198 242 K C 0.332 176.929 176.600 -0.005 0.000 1.070 242 K CA 0.570 56.874 56.287 0.029 0.000 1.040 242 K CB 0.978 33.497 32.500 0.031 0.000 0.903 242 K HN 0.454 nan 8.250 nan 0.000 0.549 243 A N 0.741 123.548 122.820 -0.022 0.000 2.609 243 A HA 0.501 4.821 4.320 0.000 0.000 0.291 243 A C -0.057 177.389 177.584 -0.230 0.000 1.096 243 A CA -0.292 51.644 52.037 -0.169 0.000 0.684 243 A CB 1.226 20.045 19.000 -0.302 0.000 1.282 243 A HN 0.019 nan 8.150 nan 0.000 0.412 244 S N -0.474 115.049 115.700 -0.295 0.000 2.701 244 S HA 0.302 4.773 4.470 0.000 0.000 0.242 244 S C -0.637 173.773 174.600 -0.316 0.000 1.025 244 S CA -0.153 57.953 58.200 -0.157 0.000 1.016 244 S CB -0.007 63.193 63.200 0.000 0.000 0.977 244 S HN 0.575 nan 8.310 nan 0.000 0.546 245 D N 0.957 120.943 120.400 -0.691 0.000 2.498 245 D HA 0.597 5.237 4.640 0.000 0.000 0.247 245 D C -1.268 174.517 176.300 -0.859 0.000 1.070 245 D CA -0.129 53.579 54.000 -0.486 0.000 0.842 245 D CB 1.622 42.284 40.800 -0.230 0.000 1.361 245 D HN 0.230 nan 8.370 nan 0.000 0.484 246 F N 0.371 120.338 119.950 0.029 0.000 2.613 246 F HA 0.423 4.950 4.527 0.000 0.000 0.310 246 F C -0.430 175.387 175.800 0.027 0.000 1.085 246 F CA -0.978 57.033 58.000 0.019 0.000 0.945 246 F CB 2.255 41.233 39.000 -0.036 0.000 1.298 246 F HN -0.018 nan 8.300 nan 0.000 0.455 247 L N 2.629 123.980 121.223 0.214 0.000 2.349 247 L HA 0.585 4.926 4.340 0.000 0.000 0.278 247 L C -1.593 175.289 176.870 0.019 0.000 0.996 247 L CA -0.392 54.538 54.840 0.152 0.000 0.825 247 L CB 1.217 43.419 42.059 0.237 0.000 1.243 247 L HN 0.759 nan 8.230 nan 0.000 0.412 248 C N 5.955 125.254 119.300 -0.001 0.000 2.322 248 C HA 0.579 5.039 4.460 0.000 0.000 0.324 248 C C 0.158 175.122 174.990 -0.043 0.000 1.249 248 C CA -0.801 58.168 59.018 -0.082 0.000 1.453 248 C CB 0.740 28.456 27.740 -0.040 0.000 2.145 248 C HN 0.605 nan 8.230 nan 0.000 0.466 249 L N 2.321 123.501 121.223 -0.071 0.000 2.330 249 L HA 0.594 4.934 4.340 0.000 0.000 0.271 249 L C -0.617 176.154 176.870 -0.165 0.000 1.013 249 L CA -0.333 54.424 54.840 -0.139 0.000 0.816 249 L CB 1.480 43.383 42.059 -0.261 0.000 1.287 249 L HN 0.482 nan 8.230 nan 0.000 0.435 250 D N 0.641 120.925 120.400 -0.192 0.000 2.256 250 D HA 0.348 4.988 4.640 0.000 0.000 0.240 250 D C -1.168 175.037 176.300 -0.158 0.000 1.062 250 D CA -0.033 53.911 54.000 -0.094 0.000 0.832 250 D CB 1.316 42.093 40.800 -0.037 0.000 1.135 250 D HN 0.136 nan 8.370 nan 0.000 0.484 251 Y N 0.572 120.943 120.300 0.119 0.000 2.330 251 Y HA 0.284 4.834 4.550 0.000 0.000 0.336 251 Y C 0.894 176.902 175.900 0.180 0.000 1.036 251 Y CA -0.533 57.689 58.100 0.204 0.000 1.125 251 Y CB 1.716 40.405 38.460 0.382 0.000 1.194 251 Y HN 0.120 nan 8.280 nan 0.000 0.469 252 S N 2.823 118.700 115.700 0.293 0.000 2.525 252 S HA 0.310 4.780 4.470 0.000 0.000 0.278 252 S C -0.143 174.579 174.600 0.202 0.000 1.234 252 S CA -0.750 57.565 58.200 0.193 0.000 1.058 252 S CB 0.129 63.396 63.200 0.113 0.000 0.983 252 S HN 0.718 nan 8.310 nan 0.000 0.495 253 K N 2.781 123.276 120.400 0.159 0.000 3.071 253 K HA -0.183 4.137 4.320 0.000 0.000 0.262 253 K C 0.652 177.332 176.600 0.134 0.000 0.977 253 K CA 0.833 57.187 56.287 0.112 0.000 0.721 253 K CB -1.349 31.173 32.500 0.038 0.000 1.293 253 K HN 0.772 nan 8.250 nan 0.000 0.475 254 W N 1.797 123.113 121.300 0.026 0.000 2.352 254 W HA -0.214 4.446 4.660 0.001 0.000 0.322 254 W C 1.224 177.713 176.519 -0.050 0.000 1.208 254 W CA 2.157 59.496 57.345 -0.010 0.000 1.286 254 W CB -0.259 29.207 29.460 0.009 0.000 1.167 254 W HN 0.282 nan 8.180 nan 0.000 0.469 255 D N 0.083 120.696 120.400 0.355 0.000 2.218 255 D HA -0.167 4.473 4.640 0.000 0.000 0.204 255 D C 2.222 178.492 176.300 -0.051 0.000 0.976 255 D CA 2.016 56.138 54.000 0.203 0.000 0.853 255 D CB -0.586 40.354 40.800 0.232 0.000 0.939 255 D HN 0.247 nan 8.370 nan 0.000 0.481 256 S N -0.360 115.225 115.700 -0.193 0.000 2.528 256 S HA -0.038 4.432 4.470 0.000 0.000 0.219 256 S C 1.758 176.006 174.600 -0.586 0.000 0.985 256 S CA 0.903 58.655 58.200 -0.746 0.000 0.914 256 S CB -0.110 62.700 63.200 -0.650 0.000 0.776 256 S HN 0.276 nan 8.310 nan 0.000 0.526 257 T N -1.764 112.593 114.554 -0.328 0.000 3.044 257 T HA 0.394 4.744 4.350 0.000 0.000 0.260 257 T C 0.367 174.907 174.700 -0.267 0.000 1.019 257 T CA -0.505 61.437 62.100 -0.263 0.000 0.921 257 T CB -0.393 68.359 68.868 -0.193 0.000 1.053 257 T HN 0.224 nan 8.240 nan 0.000 0.533 258 M N 3.550 122.959 119.600 -0.317 0.000 2.261 258 M HA 0.246 4.726 4.480 0.000 0.000 0.350 258 M C -0.151 176.038 176.300 -0.185 0.000 1.343 258 M CA -0.266 54.837 55.300 -0.327 0.000 1.003 258 M CB -0.169 32.254 32.600 -0.297 0.000 1.848 258 M HN 0.083 nan 8.290 nan 0.000 0.456 259 S N 7.690 123.289 115.700 -0.168 0.000 2.548 259 S HA 0.241 4.712 4.470 0.000 0.000 0.277 259 S C -1.696 172.873 174.600 -0.053 0.000 1.315 259 S CA -1.041 57.109 58.200 -0.085 0.000 1.050 259 S CB 0.772 63.928 63.200 -0.072 0.000 0.918 259 S HN 0.588 nan 8.310 nan 0.000 0.497 260 P HA -0.113 nan 4.420 nan 0.000 0.216 260 P C 1.635 178.923 177.300 -0.019 0.000 1.150 260 P CA 0.981 64.086 63.100 0.008 0.000 0.837 260 P CB -0.298 31.440 31.700 0.063 0.000 0.786 261 C N -2.539 116.751 119.300 -0.017 0.000 2.413 261 C HA -0.070 4.390 4.460 0.000 0.000 0.277 261 C C 2.512 177.474 174.990 -0.045 0.000 1.265 261 C CA 0.418 59.421 59.018 -0.026 0.000 1.752 261 C CB -1.887 25.844 27.740 -0.015 0.000 1.998 261 C HN 0.074 nan 8.230 nan 0.000 0.489 262 V N 1.542 121.418 119.914 -0.064 0.000 2.358 262 V HA -0.140 3.981 4.120 0.000 0.000 0.246 262 V C 2.820 178.881 176.094 -0.056 0.000 1.047 262 V CA 2.107 64.359 62.300 -0.081 0.000 1.035 262 V CB -0.778 30.973 31.823 -0.119 0.000 0.658 262 V HN 0.536 nan 8.190 nan 0.000 0.452 263 V N 0.005 119.894 119.914 -0.043 0.000 2.358 263 V HA -0.225 3.895 4.120 0.000 0.000 0.246 263 V C 2.588 178.669 176.094 -0.021 0.000 1.047 263 V CA 1.892 64.180 62.300 -0.021 0.000 1.035 263 V CB -0.849 30.972 31.823 -0.003 0.000 0.658 263 V HN 0.438 nan 8.190 nan 0.000 0.452 264 R N -0.334 120.151 120.500 -0.025 0.000 2.080 264 R HA -0.193 4.147 4.340 0.000 0.000 0.236 264 R C 2.300 178.583 176.300 -0.028 0.000 1.137 264 R CA 1.848 57.934 56.100 -0.024 0.000 0.943 264 R CB -0.707 29.574 30.300 -0.031 0.000 0.846 264 R HN 0.387 nan 8.270 nan 0.000 0.431 265 L N 0.797 121.997 121.223 -0.039 0.000 2.012 265 L HA -0.130 4.211 4.340 0.000 0.000 0.210 265 L C 2.226 179.061 176.870 -0.058 0.000 1.073 265 L CA 2.116 56.927 54.840 -0.048 0.000 0.748 265 L CB -0.797 41.226 42.059 -0.060 0.000 0.891 265 L HN 0.171 nan 8.230 nan 0.000 0.431 266 A N -0.443 122.339 122.820 -0.063 0.000 1.933 266 A HA -0.177 4.143 4.320 0.000 0.000 0.218 266 A C 2.308 179.844 177.584 -0.079 0.000 1.175 266 A CA 2.061 54.051 52.037 -0.079 0.000 0.628 266 A CB -0.859 18.106 19.000 -0.058 0.000 0.814 266 A HN 0.528 nan 8.150 nan 0.000 0.444 267 I N -0.247 120.291 120.570 -0.054 0.000 2.226 267 I HA -0.230 3.940 4.170 0.000 0.000 0.245 267 I C 1.881 178.015 176.117 0.028 0.000 1.100 267 I CA 1.402 62.683 61.300 -0.031 0.000 1.374 267 I CB -0.387 37.619 38.000 0.011 0.000 1.057 267 I HN 0.244 nan 8.210 nan 0.000 0.413 268 D N 0.940 121.345 120.400 0.007 0.000 2.123 268 D HA -0.170 4.471 4.640 0.000 0.000 0.196 268 D C 2.226 178.531 176.300 0.008 0.000 0.992 268 D CA 1.412 55.419 54.000 0.011 0.000 0.833 268 D CB -0.184 40.610 40.800 -0.010 0.000 0.954 268 D HN 0.334 nan 8.370 nan 0.000 0.455 269 I N 0.459 121.015 120.570 -0.024 0.000 2.179 269 I HA -0.232 3.938 4.170 0.000 0.000 0.242 269 I C 2.579 178.693 176.117 -0.006 0.000 1.088 269 I CA 0.643 61.921 61.300 -0.037 0.000 1.357 269 I CB -0.134 37.808 38.000 -0.096 0.000 1.051 269 I HN 0.024 nan 8.210 nan 0.000 0.409 270 L N 0.476 121.695 121.223 -0.006 0.000 2.017 270 L HA -0.220 4.121 4.340 0.000 0.000 0.208 270 L C 2.766 179.777 176.870 0.235 0.000 1.073 270 L CA 1.703 56.568 54.840 0.042 0.000 0.745 270 L CB -0.549 41.407 42.059 -0.171 0.000 0.894 270 L HN 0.268 nan 8.230 nan 0.000 0.432 271 A N -0.701 122.299 122.820 0.301 0.000 2.015 271 A HA -0.277 4.043 4.320 0.000 0.000 0.219 271 A C 1.829 179.447 177.584 0.057 0.000 1.163 271 A CA 1.749 53.908 52.037 0.204 0.000 0.646 271 A CB -0.586 18.503 19.000 0.149 0.000 0.806 271 A HN 0.502 nan 8.150 nan 0.000 0.448 272 D N -1.216 119.213 120.400 0.048 0.000 2.309 272 D HA -0.118 4.522 4.640 0.000 0.000 0.212 272 D C 1.107 177.414 176.300 0.013 0.000 0.968 272 D CA 1.413 55.423 54.000 0.016 0.000 0.882 272 D CB -0.222 40.583 40.800 0.009 0.000 0.918 272 D HN 0.402 nan 8.370 nan 0.000 0.503 273 C N 0.212 119.528 119.300 0.027 0.000 2.780 273 C HA 0.397 4.857 4.460 0.000 0.000 0.287 273 C C 0.356 175.349 174.990 0.006 0.000 1.288 273 C CA -0.922 58.107 59.018 0.018 0.000 1.713 273 C CB -1.459 26.296 27.740 0.026 0.000 1.955 273 C HN 0.381 nan 8.230 nan 0.000 0.613 274 C N 0.968 120.260 119.300 -0.014 0.000 2.399 274 C HA 0.422 4.882 4.460 0.000 0.000 0.348 274 C C 0.480 175.434 174.990 -0.060 0.000 1.183 274 C CA -0.849 58.136 59.018 -0.054 0.000 2.023 274 C CB 0.660 28.318 27.740 -0.137 0.000 2.361 274 C HN 0.575 nan 8.230 nan 0.000 0.521 275 E N 0.773 120.936 120.200 -0.063 0.000 2.480 275 E HA -0.064 4.286 4.350 0.000 0.000 0.258 275 E C -0.288 176.268 176.600 -0.073 0.000 0.984 275 E CA 0.279 56.646 56.400 -0.055 0.000 0.930 275 E CB 0.450 30.122 29.700 -0.046 0.000 0.936 275 E HN 0.528 nan 8.360 nan 0.000 0.466 276 Q N 3.223 122.987 119.800 -0.059 0.000 3.151 276 Q HA 0.061 4.401 4.340 0.000 0.000 0.277 276 Q C -0.465 175.492 176.000 -0.072 0.000 1.343 276 Q CA 0.116 55.880 55.803 -0.064 0.000 0.925 276 Q CB 0.005 28.715 28.738 -0.048 0.000 1.771 276 Q HN 0.540 nan 8.270 nan 0.000 0.514 277 T N -3.501 110.998 114.554 -0.092 0.000 2.880 277 T HA 0.268 4.619 4.350 0.000 0.000 0.279 277 T C 0.951 175.578 174.700 -0.120 0.000 0.990 277 T CA -0.821 61.218 62.100 -0.102 0.000 0.938 277 T CB 0.862 69.660 68.868 -0.116 0.000 1.206 277 T HN 0.164 nan 8.240 nan 0.000 0.573 278 E N -0.315 119.805 120.200 -0.134 0.000 2.285 278 E HA 0.050 4.401 4.350 0.000 0.000 0.194 278 E C 1.948 178.433 176.600 -0.191 0.000 0.997 278 E CA 0.169 56.481 56.400 -0.146 0.000 0.845 278 E CB -0.242 29.372 29.700 -0.143 0.000 0.782 278 E HN 0.536 nan 8.360 nan 0.000 0.491 279 L N 0.923 122.005 121.223 -0.236 0.000 1.994 279 L HA -0.180 4.161 4.340 0.000 0.000 0.208 279 L C 2.281 179.003 176.870 -0.247 0.000 1.071 279 L CA 1.470 56.129 54.840 -0.302 0.000 0.745 279 L CB -0.428 41.415 42.059 -0.360 0.000 0.892 279 L HN 0.119 nan 8.230 nan 0.000 0.431 280 T N -0.382 114.036 114.554 -0.227 0.000 2.652 280 T HA -0.296 4.055 4.350 0.000 0.000 0.267 280 T C 1.836 176.423 174.700 -0.187 0.000 1.039 280 T CA 1.889 63.843 62.100 -0.244 0.000 1.153 280 T CB -0.204 68.537 68.868 -0.211 0.000 0.863 280 T HN 0.266 nan 8.240 nan 0.000 0.428 281 K N 0.611 120.925 120.400 -0.144 0.000 2.044 281 K HA -0.161 4.159 4.320 0.000 0.000 0.210 281 K C 2.687 179.225 176.600 -0.104 0.000 1.049 281 K CA 1.773 57.995 56.287 -0.107 0.000 0.927 281 K CB -0.423 32.022 32.500 -0.092 0.000 0.713 281 K HN 0.241 nan 8.250 nan 0.000 0.443 282 S N 0.068 115.692 115.700 -0.126 0.000 2.353 282 S HA -0.135 4.335 4.470 0.000 0.000 0.222 282 S C 1.993 176.533 174.600 -0.101 0.000 1.035 282 S CA 1.592 59.722 58.200 -0.117 0.000 1.025 282 S CB -0.334 62.777 63.200 -0.147 0.000 0.902 282 S HN 0.249 nan 8.310 nan 0.000 0.440 283 V N 1.422 121.263 119.914 -0.121 0.000 2.332 283 V HA -0.155 3.965 4.120 0.000 0.000 0.248 283 V C 2.490 178.558 176.094 -0.043 0.000 1.055 283 V CA 1.941 64.189 62.300 -0.087 0.000 1.038 283 V CB -0.722 31.014 31.823 -0.144 0.000 0.651 283 V HN 0.433 nan 8.190 nan 0.000 0.450 284 V N -0.704 119.179 119.914 -0.051 0.000 2.261 284 V HA -0.250 3.870 4.120 0.000 0.000 0.246 284 V C 2.359 178.443 176.094 -0.017 0.000 1.047 284 V CA 1.874 64.176 62.300 0.004 0.000 1.015 284 V CB -0.547 31.269 31.823 -0.012 0.000 0.642 284 V HN 0.396 nan 8.190 nan 0.000 0.446 285 L N 0.626 121.827 121.223 -0.037 0.000 2.079 285 L HA -0.161 4.179 4.340 0.000 0.000 0.210 285 L C 2.812 179.664 176.870 -0.031 0.000 1.081 285 L CA 2.692 57.514 54.840 -0.030 0.000 0.752 285 L CB -1.355 40.683 42.059 -0.035 0.000 0.896 285 L HN 0.696 nan 8.230 nan 0.000 0.433 286 T N -3.545 110.975 114.554 -0.056 0.000 2.732 286 T HA -0.147 4.203 4.350 0.000 0.000 0.261 286 T C 1.944 176.495 174.700 -0.249 0.000 1.040 286 T CA 1.073 63.123 62.100 -0.083 0.000 1.145 286 T CB -0.648 68.171 68.868 -0.082 0.000 0.866 286 T HN 0.267 nan 8.240 nan 0.000 0.427 287 L N 0.228 121.284 121.223 -0.278 0.000 2.291 287 L HA 0.117 4.458 4.340 0.000 0.000 0.214 287 L C 2.755 179.570 176.870 -0.092 0.000 1.120 287 L CA 1.094 55.701 54.840 -0.389 0.000 0.799 287 L CB -0.434 41.560 42.059 -0.107 0.000 0.925 287 L HN 0.271 nan 8.230 nan 0.000 0.446 288 K N 0.017 120.399 120.400 -0.030 0.000 2.365 288 K HA 0.003 4.323 4.320 0.000 0.000 0.197 288 K C 1.027 177.624 176.600 -0.005 0.000 1.042 288 K CA 0.177 56.462 56.287 -0.002 0.000 0.987 288 K CB 0.176 32.666 32.500 -0.016 0.000 0.779 288 K HN 0.275 nan 8.250 nan 0.000 0.484 289 S N 0.384 116.120 115.700 0.059 0.000 2.565 289 S HA 0.105 4.575 4.470 0.000 0.000 0.274 289 S C -0.342 174.380 174.600 0.204 0.000 1.309 289 S CA -0.752 57.493 58.200 0.076 0.000 1.043 289 S CB 0.315 63.602 63.200 0.144 0.000 0.939 289 S HN 0.209 nan 8.310 nan 0.000 0.504 290 H N 3.022 122.201 119.070 0.181 0.000 3.231 290 H HA 0.117 4.673 4.556 0.000 0.000 0.280 290 H C -2.051 173.327 175.328 0.083 0.000 0.901 290 H CA -0.358 55.760 56.048 0.117 0.000 1.414 290 H CB -0.359 29.448 29.762 0.075 0.000 1.433 290 H HN 0.515 nan 8.280 nan 0.000 0.549 291 P HA 0.002 nan 4.420 nan 0.000 0.269 291 P C -0.360 176.987 177.300 0.078 0.000 1.209 291 P CA 0.334 63.319 63.100 -0.191 0.000 0.776 291 P CB 0.776 32.228 31.700 -0.413 0.000 0.876 292 M N 1.103 120.806 119.600 0.172 0.000 2.690 292 M HA 0.526 5.006 4.480 0.000 0.000 0.302 292 M C -0.338 176.111 176.300 0.247 0.000 1.234 292 M CA -0.230 55.166 55.300 0.160 0.000 0.853 292 M CB 2.606 35.257 32.600 0.084 0.000 1.748 292 M HN 0.196 nan 8.290 nan 0.000 0.469 293 T N 1.259 115.860 114.554 0.079 0.000 2.900 293 T HA 0.626 4.976 4.350 0.000 0.000 0.303 293 T C -0.851 173.799 174.700 -0.084 0.000 1.142 293 T CA -0.678 61.403 62.100 -0.032 0.000 1.007 293 T CB 1.556 70.207 68.868 -0.362 0.000 1.156 293 T HN 0.468 nan 8.240 nan 0.000 0.490 294 I N 2.488 123.002 120.570 -0.093 0.000 2.330 294 I HA 0.453 4.623 4.170 0.000 0.000 0.289 294 I C -0.748 175.288 176.117 -0.135 0.000 1.001 294 I CA -0.711 60.539 61.300 -0.083 0.000 1.193 294 I CB 1.147 39.120 38.000 -0.044 0.000 1.345 294 I HN 0.271 nan 8.210 nan 0.000 0.461 295 L N 6.207 127.343 121.223 -0.145 0.000 2.381 295 L HA 0.326 4.666 4.340 0.000 0.000 0.274 295 L C -0.388 176.390 176.870 -0.153 0.000 0.988 295 L CA -0.399 54.332 54.840 -0.182 0.000 0.824 295 L CB 1.596 43.508 42.059 -0.244 0.000 1.263 295 L HN 0.698 nan 8.230 nan 0.000 0.410 296 D N 5.087 125.410 120.400 -0.129 0.000 2.810 296 D HA -0.245 4.395 4.640 0.000 0.000 0.224 296 D C 0.886 177.154 176.300 -0.052 0.000 1.222 296 D CA 1.271 55.215 54.000 -0.093 0.000 0.698 296 D CB -0.213 40.508 40.800 -0.130 0.000 0.961 296 D HN 1.050 nan 8.370 nan 0.000 0.403 297 A N 0.848 123.652 122.820 -0.026 0.000 2.847 297 A HA -0.263 4.057 4.320 0.000 0.000 0.263 297 A C 0.557 178.150 177.584 0.017 0.000 1.391 297 A CA 1.733 53.775 52.037 0.007 0.000 0.866 297 A CB -1.848 17.164 19.000 0.021 0.000 1.057 297 A HN 0.542 nan 8.150 nan 0.000 0.673 298 M N -1.178 118.417 119.600 -0.009 0.000 2.464 298 M HA 0.643 5.123 4.480 0.000 0.000 0.308 298 M C -0.678 175.625 176.300 0.004 0.000 1.127 298 M CA -0.747 54.558 55.300 0.009 0.000 0.913 298 M CB 1.937 34.523 32.600 -0.024 0.000 1.689 298 M HN 0.177 nan 8.290 nan 0.000 0.445 299 I N 2.527 123.127 120.570 0.050 0.000 2.325 299 I HA 0.298 4.469 4.170 0.000 0.000 0.291 299 I C -0.462 175.670 176.117 0.026 0.000 1.019 299 I CA -0.356 60.967 61.300 0.037 0.000 1.302 299 I CB 1.200 39.235 38.000 0.059 0.000 1.401 299 I HN 0.298 nan 8.210 nan 0.000 0.485 300 V N 6.916 126.817 119.914 -0.022 0.000 2.357 300 V HA 0.350 4.471 4.120 0.000 0.000 0.284 300 V C 0.144 176.223 176.094 -0.025 0.000 1.018 300 V CA -0.732 61.550 62.300 -0.029 0.000 0.841 300 V CB 0.993 32.767 31.823 -0.082 0.000 0.991 300 V HN 0.694 nan 8.190 nan 0.000 0.437 301 Q N 1.645 121.423 119.800 -0.037 0.000 2.249 301 Q HA 0.595 4.935 4.340 0.000 0.000 0.226 301 Q C -0.096 175.901 176.000 -0.005 0.000 0.983 301 Q CA -0.298 55.465 55.803 -0.067 0.000 0.930 301 Q CB 1.625 30.256 28.738 -0.178 0.000 1.193 301 Q HN 0.711 nan 8.270 nan 0.000 0.508 302 T N -0.815 113.736 114.554 -0.004 0.000 2.896 302 T HA 0.335 4.685 4.350 0.000 0.000 0.297 302 T C -0.216 174.422 174.700 -0.102 0.000 1.108 302 T CA -0.618 61.509 62.100 0.045 0.000 1.004 302 T CB 1.023 69.987 68.868 0.161 0.000 1.159 302 T HN 0.461 nan 8.240 nan 0.000 0.499 303 K N 1.077 121.447 120.400 -0.049 0.000 2.425 303 K HA 0.235 4.556 4.320 0.000 0.000 0.201 303 K C 0.788 177.407 176.600 0.031 0.000 1.128 303 K CA 0.014 56.216 56.287 -0.142 0.000 1.000 303 K CB 1.020 33.469 32.500 -0.085 0.000 0.961 303 K HN 0.666 nan 8.250 nan 0.000 0.555 304 R N -0.869 119.680 120.500 0.082 0.000 2.766 304 R HA 0.589 4.929 4.340 0.000 0.000 0.270 304 R C -0.736 175.606 176.300 0.070 0.000 1.035 304 R CA -0.379 55.757 56.100 0.059 0.000 0.911 304 R CB 1.137 31.422 30.300 -0.026 0.000 1.243 304 R HN -0.012 nan 8.270 nan 0.000 0.460 305 G N -0.198 108.583 108.800 -0.032 0.000 2.570 305 G HA2 0.186 4.146 3.960 0.000 0.000 0.686 305 G HA3 0.186 4.146 3.960 0.000 0.000 0.686 305 G C -2.092 172.794 174.900 -0.024 0.000 1.257 305 G CA -0.376 44.683 45.100 -0.068 0.000 0.846 305 G HN 0.659 nan 8.290 nan 0.000 0.627 306 L N 1.942 123.141 121.223 -0.040 0.000 2.427 306 L HA 0.675 5.015 4.340 0.000 0.000 0.264 306 L C -2.246 174.494 176.870 -0.216 0.000 0.989 306 L CA -2.454 52.336 54.840 -0.083 0.000 0.865 306 L CB 1.461 43.528 42.059 0.013 0.000 1.209 306 L HN 0.344 nan 8.230 nan 0.000 0.430 307 P HA 0.121 nan 4.420 nan 0.000 0.263 307 P C 0.587 177.642 177.300 -0.407 0.000 1.195 307 P CA 0.218 62.674 63.100 -1.073 0.000 0.762 307 P CB 0.551 31.352 31.700 -1.499 0.000 0.799 308 S N 1.805 117.375 115.700 -0.218 0.000 2.555 308 S HA -0.015 4.455 4.470 0.000 0.000 0.230 308 S C 1.627 176.283 174.600 0.093 0.000 0.978 308 S CA 0.821 59.042 58.200 0.034 0.000 0.934 308 S CB -0.702 62.576 63.200 0.131 0.000 0.766 308 S HN 0.533 nan 8.310 nan 0.000 0.533 309 G N 0.557 109.424 108.800 0.111 0.000 3.277 309 G HA2 0.342 4.302 3.960 0.000 0.000 0.243 309 G HA3 0.342 4.302 3.960 0.000 0.000 0.243 309 G C 0.090 175.209 174.900 0.365 0.000 1.107 309 G CA -0.595 44.653 45.100 0.247 0.000 0.771 309 G HN 0.519 nan 8.290 nan 0.000 0.544 310 M N 1.897 121.672 119.600 0.290 0.000 2.239 310 M HA 0.292 4.772 4.480 0.000 0.000 0.348 310 M C -2.262 174.185 176.300 0.245 0.000 1.239 310 M CA -1.409 54.130 55.300 0.398 0.000 1.114 310 M CB 0.952 33.739 32.600 0.312 0.000 1.641 310 M HN -0.201 nan 8.290 nan 0.000 0.453 311 P HA 0.000 nan 4.420 nan 0.000 0.262 311 P C -0.864 176.588 177.300 0.253 0.000 1.182 311 P CA 0.465 63.649 63.100 0.141 0.000 0.761 311 P CB -0.124 31.761 31.700 0.308 0.000 0.795 312 F N -0.179 119.819 119.950 0.079 0.000 3.091 312 F HA -0.251 4.276 4.527 0.000 0.000 0.288 312 F C 1.735 177.524 175.800 -0.019 0.000 0.907 312 F CA 1.167 59.171 58.000 0.007 0.000 1.028 312 F CB -2.830 36.127 39.000 -0.072 0.000 1.022 312 F HN 0.299 nan 8.300 nan 0.000 0.665 313 T N -1.795 112.824 114.554 0.109 0.000 2.833 313 T HA -0.161 4.189 4.350 0.000 0.000 0.269 313 T C 1.966 176.710 174.700 0.074 0.000 1.054 313 T CA 2.064 64.220 62.100 0.095 0.000 1.135 313 T CB -0.022 68.898 68.868 0.088 0.000 0.869 313 T HN 0.475 nan 8.240 nan 0.000 0.466 314 S N 0.392 116.118 115.700 0.043 0.000 2.355 314 S HA -0.039 4.431 4.470 0.000 0.000 0.222 314 S C 2.106 176.663 174.600 -0.072 0.000 1.031 314 S CA 1.153 59.332 58.200 -0.034 0.000 0.993 314 S CB -0.511 62.610 63.200 -0.131 0.000 0.859 314 S HN 0.367 nan 8.310 nan 0.000 0.453 315 V N 2.284 122.182 119.914 -0.027 0.000 2.270 315 V HA -0.132 3.989 4.120 0.000 0.000 0.245 315 V C 2.118 178.213 176.094 0.002 0.000 1.043 315 V CA 1.509 63.799 62.300 -0.016 0.000 1.014 315 V CB -0.600 31.230 31.823 0.012 0.000 0.645 315 V HN 0.439 nan 8.190 nan 0.000 0.447 316 I N 0.508 121.074 120.570 -0.007 0.000 2.208 316 I HA -0.262 3.909 4.170 0.000 0.000 0.245 316 I C 2.440 178.593 176.117 0.061 0.000 1.097 316 I CA 1.792 63.082 61.300 -0.018 0.000 1.363 316 I CB -0.520 37.457 38.000 -0.038 0.000 1.051 316 I HN 0.381 nan 8.210 nan 0.000 0.413 317 N N 0.689 119.452 118.700 0.105 0.000 2.188 317 N HA -0.120 4.620 4.740 0.000 0.000 0.184 317 N C 1.890 177.553 175.510 0.255 0.000 1.018 317 N CA 1.465 54.639 53.050 0.208 0.000 0.858 317 N CB -0.034 38.582 38.487 0.214 0.000 0.989 317 N HN 0.148 nan 8.380 nan 0.000 0.426 318 S N 0.336 116.134 115.700 0.164 0.000 2.423 318 S HA 0.044 4.514 4.470 0.000 0.000 0.231 318 S C 1.995 176.768 174.600 0.288 0.000 1.014 318 S CA 0.460 58.777 58.200 0.194 0.000 0.965 318 S CB -0.021 63.221 63.200 0.069 0.000 0.785 318 S HN 0.358 nan 8.310 nan 0.000 0.495 319 I N 0.819 121.506 120.570 0.196 0.000 2.353 319 I HA -0.172 3.998 4.170 0.000 0.000 0.248 319 I C 2.113 178.323 176.117 0.155 0.000 1.119 319 I CA 0.688 62.068 61.300 0.133 0.000 1.417 319 I CB -0.477 37.509 38.000 -0.022 0.000 1.078 319 I HN 0.355 nan 8.210 nan 0.000 0.421 320 C N -0.270 119.146 119.300 0.194 0.000 2.440 320 C HA -0.198 4.263 4.460 0.000 0.000 0.278 320 C C 2.747 177.950 174.990 0.355 0.000 1.295 320 C CA 1.017 60.150 59.018 0.192 0.000 1.738 320 C CB -1.434 26.415 27.740 0.181 0.000 1.987 320 C HN 0.534 nan 8.230 nan 0.000 0.492 321 H N -1.283 118.049 119.070 0.437 0.000 2.326 321 H HA -0.203 4.353 4.556 0.000 0.000 0.301 321 H C 2.244 177.878 175.328 0.510 0.000 1.081 321 H CA 1.810 58.178 56.048 0.533 0.000 1.334 321 H CB -0.210 29.735 29.762 0.305 0.000 1.385 321 H HN 0.592 nan 8.280 nan 0.000 0.504 322 W N 1.824 123.403 121.300 0.465 0.000 2.335 322 W HA -0.218 4.442 4.660 0.000 0.000 0.311 322 W C 1.677 178.352 176.519 0.260 0.000 1.213 322 W CA 1.503 59.107 57.345 0.433 0.000 1.274 322 W CB -0.988 28.624 29.460 0.253 0.000 1.148 322 W HN 0.298 nan 8.180 nan 0.000 0.498 323 L N 0.166 121.572 121.223 0.306 0.000 1.955 323 L HA -0.301 4.039 4.340 0.000 0.000 0.213 323 L C 2.850 179.739 176.870 0.032 0.000 1.072 323 L CA 1.843 56.718 54.840 0.058 0.000 0.755 323 L CB -1.397 40.624 42.059 -0.063 0.000 0.888 323 L HN -0.052 nan 8.230 nan 0.000 0.432 324 L N -1.034 120.205 121.223 0.028 0.000 1.956 324 L HA -0.317 4.023 4.340 0.000 0.000 0.216 324 L C 2.546 179.438 176.870 0.037 0.000 1.073 324 L CA 2.020 56.803 54.840 -0.095 0.000 0.762 324 L CB -0.918 41.093 42.059 -0.080 0.000 0.889 324 L HN 0.586 nan 8.230 nan 0.000 0.433 325 W N 0.730 122.040 121.300 0.017 0.000 2.318 325 W HA -0.306 4.354 4.660 0.000 0.000 0.313 325 W C 2.631 178.970 176.519 -0.299 0.000 1.221 325 W CA 1.988 59.245 57.345 -0.146 0.000 1.266 325 W CB -0.296 29.041 29.460 -0.205 0.000 1.150 325 W HN 0.224 nan 8.180 nan 0.000 0.496 326 S N 0.606 116.070 115.700 -0.394 0.000 2.447 326 S HA -0.049 4.422 4.470 0.000 0.000 0.233 326 S C 1.912 176.029 174.600 -0.804 0.000 1.006 326 S CA 1.400 59.201 58.200 -0.666 0.000 0.957 326 S CB -0.457 62.713 63.200 -0.050 0.000 0.773 326 S HN 0.313 nan 8.310 nan 0.000 0.507 327 A N 0.703 123.303 122.820 -0.367 0.000 1.975 327 A HA 0.526 4.846 4.320 0.000 0.000 0.215 327 A C 2.342 179.890 177.584 -0.059 0.000 1.170 327 A CA 1.094 53.059 52.037 -0.120 0.000 0.656 327 A CB -1.001 17.977 19.000 -0.036 0.000 0.821 327 A HN 0.675 nan 8.150 nan 0.000 0.449 328 A N -0.432 122.321 122.820 -0.112 0.000 2.019 328 A HA 0.052 4.373 4.320 0.000 0.000 0.219 328 A C 2.096 179.445 177.584 -0.392 0.000 1.164 328 A CA 1.740 53.696 52.037 -0.134 0.000 0.644 328 A CB -0.546 18.382 19.000 -0.120 0.000 0.805 328 A HN 0.325 nan 8.150 nan 0.000 0.449 329 V N -1.530 118.017 119.914 -0.612 0.000 2.446 329 V HA -0.147 3.974 4.120 0.000 0.000 0.244 329 V C 2.282 178.219 176.094 -0.261 0.000 1.039 329 V CA 1.267 63.238 62.300 -0.549 0.000 1.045 329 V CB -0.921 30.450 31.823 -0.753 0.000 0.681 329 V HN 0.618 nan 8.190 nan 0.000 0.459 330 Y N 0.918 121.063 120.300 -0.258 0.000 2.274 330 Y HA -0.158 4.393 4.550 0.000 0.000 0.290 330 Y C 2.437 178.035 175.900 -0.503 0.000 1.145 330 Y CA 1.281 59.278 58.100 -0.172 0.000 1.203 330 Y CB -0.656 37.852 38.460 0.081 0.000 0.984 330 Y HN 0.264 nan 8.280 nan 0.000 0.533 331 K N -0.360 119.586 120.400 -0.756 0.000 2.116 331 K HA -0.072 4.249 4.320 0.000 0.000 0.203 331 K C 2.156 178.407 176.600 -0.582 0.000 1.052 331 K CA 1.105 56.568 56.287 -1.373 0.000 0.952 331 K CB 0.028 31.885 32.500 -1.072 0.000 0.729 331 K HN 0.077 nan 8.250 nan 0.000 0.446 332 S N 0.428 115.905 115.700 -0.370 0.000 2.368 332 S HA -0.149 4.321 4.470 0.000 0.000 0.224 332 S C 2.047 176.551 174.600 -0.160 0.000 1.029 332 S CA 1.188 59.248 58.200 -0.233 0.000 0.988 332 S CB -0.339 62.733 63.200 -0.214 0.000 0.838 332 S HN 0.443 nan 8.310 nan 0.000 0.462 333 C N 1.643 120.862 119.300 -0.135 0.000 2.429 333 C HA 0.029 4.489 4.460 0.000 0.000 0.277 333 C C 3.044 178.013 174.990 -0.035 0.000 1.262 333 C CA 0.528 59.507 59.018 -0.065 0.000 1.733 333 C CB -1.484 26.239 27.740 -0.027 0.000 2.010 333 C HN 0.678 nan 8.230 nan 0.000 0.483 334 A N 0.136 122.931 122.820 -0.041 0.000 1.898 334 A HA -0.183 4.137 4.320 0.000 0.000 0.216 334 A C 2.016 179.605 177.584 0.008 0.000 1.181 334 A CA 1.704 53.761 52.037 0.033 0.000 0.620 334 A CB -0.600 18.485 19.000 0.141 0.000 0.819 334 A HN 0.660 nan 8.150 nan 0.000 0.442 335 E N -0.886 119.285 120.200 -0.048 0.000 2.038 335 E HA -0.207 4.143 4.350 0.000 0.000 0.195 335 E C 1.704 178.289 176.600 -0.025 0.000 1.000 335 E CA 1.521 57.898 56.400 -0.039 0.000 0.803 335 E CB -0.170 29.482 29.700 -0.080 0.000 0.750 335 E HN 0.490 nan 8.360 nan 0.000 0.448 336 I N -1.595 118.954 120.570 -0.035 0.000 2.617 336 I HA 0.032 4.203 4.170 0.000 0.000 0.256 336 I C 1.537 177.648 176.117 -0.009 0.000 1.167 336 I CA 1.452 62.738 61.300 -0.024 0.000 1.469 336 I CB 0.735 38.715 38.000 -0.033 0.000 1.098 336 I HN 0.298 nan 8.210 nan 0.000 0.436 337 G N -1.493 107.307 108.800 -0.001 0.000 3.509 337 G HA2 -0.043 3.917 3.960 0.000 0.000 0.220 337 G HA3 -0.043 3.917 3.960 0.000 0.000 0.220 337 G C 0.049 174.971 174.900 0.036 0.000 0.951 337 G CA -0.250 44.860 45.100 0.017 0.000 0.844 337 G HN 0.149 nan 8.290 nan 0.000 0.568 338 L N 1.090 122.329 121.223 0.027 0.000 2.440 338 L HA 0.824 5.164 4.340 0.000 0.000 0.262 338 L C 0.266 177.193 176.870 0.094 0.000 1.072 338 L CA -1.292 53.574 54.840 0.043 0.000 0.798 338 L CB 0.807 42.852 42.059 -0.022 0.000 1.307 338 L HN 0.439 nan 8.230 nan 0.000 0.475 339 H N -1.292 117.780 119.070 0.002 0.000 2.658 339 H HA 0.669 5.225 4.556 0.000 0.000 0.337 339 H C -0.981 174.340 175.328 -0.012 0.000 1.009 339 H CA -1.164 54.884 56.048 -0.001 0.000 1.231 339 H CB 1.402 31.160 29.762 -0.007 0.000 1.508 339 H HN 0.837 nan 8.280 nan 0.000 0.517 340 C N 3.428 122.653 119.300 -0.125 0.000 2.712 340 C HA 0.953 5.413 4.460 0.000 0.000 0.308 340 C C -0.571 174.326 174.990 -0.155 0.000 1.201 340 C CA -0.030 58.896 59.018 -0.153 0.000 1.554 340 C CB 0.987 28.704 27.740 -0.038 0.000 2.117 340 C HN 1.079 nan 8.230 nan 0.000 0.480 341 S N 1.502 117.142 115.700 -0.099 0.000 2.667 341 S HA 0.616 5.086 4.470 0.000 0.000 0.292 341 S C -0.627 174.027 174.600 0.090 0.000 1.126 341 S CA -0.815 57.312 58.200 -0.122 0.000 0.881 341 S CB 0.766 63.925 63.200 -0.067 0.000 1.132 341 S HN 1.096 nan 8.310 nan 0.000 0.492 342 N N 0.679 119.492 118.700 0.189 0.000 2.650 342 N HA -0.149 4.591 4.740 0.000 0.000 0.272 342 N C 0.582 176.267 175.510 0.291 0.000 1.058 342 N CA 0.225 53.417 53.050 0.237 0.000 0.765 342 N CB -0.738 37.725 38.487 -0.041 0.000 0.902 342 N HN 0.523 nan 8.380 nan 0.000 0.551 343 L N 1.129 122.694 121.223 0.570 0.000 1.997 343 L HA -0.235 4.105 4.340 0.000 0.000 0.216 343 L C 2.284 179.426 176.870 0.454 0.000 1.074 343 L CA 2.446 57.548 54.840 0.437 0.000 0.763 343 L CB -0.650 41.576 42.059 0.279 0.000 0.890 343 L HN 0.649 nan 8.230 nan 0.000 0.434 344 Y N -0.330 120.139 120.300 0.281 0.000 2.716 344 Y HA -0.056 4.495 4.550 0.000 0.000 0.302 344 Y C 1.791 177.664 175.900 -0.046 0.000 1.160 344 Y CA 0.222 58.322 58.100 -0.001 0.000 1.362 344 Y CB -1.228 36.939 38.460 -0.488 0.000 0.988 344 Y HN 0.364 nan 8.280 nan 0.000 0.546 345 E N -0.560 119.529 120.200 -0.186 0.000 2.465 345 E HA -0.003 4.348 4.350 0.000 0.000 0.209 345 E C 0.705 177.262 176.600 -0.071 0.000 0.951 345 E CA 0.376 56.646 56.400 -0.217 0.000 0.997 345 E CB 0.267 29.769 29.700 -0.331 0.000 1.025 345 E HN 0.400 nan 8.360 nan 0.000 0.500 346 D N 0.568 120.971 120.400 0.005 0.000 2.394 346 D HA 0.117 4.758 4.640 0.000 0.000 0.226 346 D C 0.247 176.583 176.300 0.060 0.000 0.990 346 D CA 0.517 54.531 54.000 0.024 0.000 0.902 346 D CB 0.899 41.716 40.800 0.028 0.000 1.038 346 D HN 0.022 nan 8.370 nan 0.000 0.499 347 A N 1.770 124.668 122.820 0.130 0.000 2.943 347 A HA 0.500 4.820 4.320 0.000 0.000 0.327 347 A C -2.683 175.092 177.584 0.319 0.000 1.141 347 A CA -1.135 51.013 52.037 0.184 0.000 0.773 347 A CB 0.925 20.033 19.000 0.180 0.000 1.143 347 A HN -0.172 nan 8.150 nan 0.000 0.463 348 P HA 0.351 nan 4.420 nan 0.000 0.266 348 P C -0.594 176.852 177.300 0.244 0.000 1.193 348 P CA 0.599 63.773 63.100 0.124 0.000 0.770 348 P CB 0.100 31.822 31.700 0.036 0.000 0.836 349 F N 0.172 120.039 119.950 -0.138 0.000 2.686 349 F HA 0.678 5.205 4.527 0.000 0.000 0.311 349 F C -1.777 173.760 175.800 -0.439 0.000 1.128 349 F CA -1.398 56.519 58.000 -0.138 0.000 0.946 349 F CB 0.912 39.938 39.000 0.043 0.000 1.336 349 F HN 0.134 nan 8.300 nan 0.000 0.457 350 Y N 0.300 120.378 120.300 -0.370 0.000 2.376 350 Y HA 0.650 5.201 4.550 0.000 0.000 0.340 350 Y C 0.054 175.756 175.900 -0.329 0.000 0.965 350 Y CA -0.839 56.983 58.100 -0.464 0.000 1.078 350 Y CB 2.413 40.477 38.460 -0.660 0.000 1.193 350 Y HN 0.869 nan 8.280 nan 0.000 0.452 351 T N -0.457 114.082 114.554 -0.025 0.000 2.887 351 T HA 0.593 4.944 4.350 0.000 0.000 0.288 351 T C -1.751 173.078 174.700 0.215 0.000 1.021 351 T CA -0.816 61.268 62.100 -0.026 0.000 1.000 351 T CB 1.815 70.574 68.868 -0.182 0.000 1.034 351 T HN 0.495 nan 8.240 nan 0.000 0.467 352 Y N 1.600 121.944 120.300 0.073 0.000 2.422 352 Y HA 0.506 5.056 4.550 0.000 0.000 0.344 352 Y C 0.722 176.601 175.900 -0.035 0.000 1.097 352 Y CA 0.036 58.153 58.100 0.028 0.000 1.307 352 Y CB 0.664 39.092 38.460 -0.053 0.000 1.102 352 Y HN 1.403 nan 8.280 nan 0.000 0.520 353 G N 4.391 113.288 108.800 0.161 0.000 2.629 353 G HA2 -0.430 3.530 3.960 0.000 0.000 0.313 353 G HA3 -0.430 3.530 3.960 0.000 0.000 0.313 353 G C 0.697 175.468 174.900 -0.215 0.000 1.217 353 G CA 0.922 46.059 45.100 0.061 0.000 0.994 353 G HN 0.811 nan 8.290 nan 0.000 0.549 354 D N 1.200 121.321 120.400 -0.465 0.000 2.349 354 D HA 0.207 4.847 4.640 0.000 0.000 0.224 354 D C 0.392 176.542 176.300 -0.249 0.000 1.029 354 D CA 0.941 54.380 54.000 -0.937 0.000 0.879 354 D CB 0.094 40.474 40.800 -0.700 0.000 0.906 354 D HN 0.350 nan 8.370 nan 0.000 0.528 355 D N -0.310 120.074 120.400 -0.028 0.000 2.192 355 D HA 0.595 5.235 4.640 0.000 0.000 0.246 355 D C -0.269 176.145 176.300 0.190 0.000 1.042 355 D CA -0.472 53.586 54.000 0.096 0.000 0.847 355 D CB 1.695 42.468 40.800 -0.045 0.000 1.186 355 D HN 0.151 nan 8.370 nan 0.000 0.461 356 G N 0.480 109.360 108.800 0.135 0.000 2.690 356 G HA2 0.556 4.516 3.960 0.000 0.000 0.293 356 G HA3 0.556 4.516 3.960 0.000 0.000 0.293 356 G C -1.712 172.798 174.900 -0.651 0.000 1.399 356 G CA -0.609 44.300 45.100 -0.318 0.000 0.890 356 G HN 0.451 nan 8.290 nan 0.000 0.485 357 V N 0.941 120.244 119.914 -1.018 0.000 2.567 357 V HA 0.694 4.814 4.120 0.000 0.000 0.298 357 V C -1.932 173.741 176.094 -0.703 0.000 1.047 357 V CA -0.913 60.874 62.300 -0.856 0.000 0.880 357 V CB 0.835 32.216 31.823 -0.737 0.000 1.009 357 V HN 0.677 nan 8.190 nan 0.000 0.429 358 Y N 4.915 125.078 120.300 -0.227 0.000 2.364 358 Y HA 0.832 5.382 4.550 0.000 0.000 0.340 358 Y C 0.600 176.570 175.900 0.117 0.000 0.975 358 Y CA -0.526 57.484 58.100 -0.149 0.000 1.089 358 Y CB 1.718 39.771 38.460 -0.679 0.000 1.192 358 Y HN 0.826 nan 8.280 nan 0.000 0.454 359 A N 4.917 127.966 122.820 0.380 0.000 2.425 359 A HA 0.653 4.973 4.320 0.000 0.000 0.249 359 A C -0.270 177.400 177.584 0.145 0.000 1.084 359 A CA -0.362 51.828 52.037 0.255 0.000 0.781 359 A CB 0.148 19.294 19.000 0.244 0.000 1.019 359 A HN 0.707 nan 8.150 nan 0.000 0.490 360 M N 3.162 122.719 119.600 -0.071 0.000 2.142 360 M HA 0.253 4.733 4.480 0.000 0.000 0.299 360 M C 0.292 176.534 176.300 -0.095 0.000 0.960 360 M CA -0.347 54.947 55.300 -0.010 0.000 0.920 360 M CB 1.143 33.754 32.600 0.018 0.000 1.541 360 M HN 0.890 nan 8.290 nan 0.000 0.429 361 T N 0.109 114.638 114.554 -0.041 0.000 2.813 361 T HA 0.301 4.652 4.350 0.000 0.000 0.297 361 T C -1.550 173.119 174.700 -0.051 0.000 1.036 361 T CA -1.044 61.024 62.100 -0.053 0.000 1.044 361 T CB 0.306 69.157 68.868 -0.028 0.000 0.993 361 T HN 0.446 nan 8.240 nan 0.000 0.535 362 P HA -0.187 nan 4.420 nan 0.000 0.216 362 P C 1.657 178.938 177.300 -0.031 0.000 1.150 362 P CA 1.162 64.238 63.100 -0.039 0.000 0.837 362 P CB -0.092 31.588 31.700 -0.034 0.000 0.786 363 M N -0.574 119.008 119.600 -0.031 0.000 2.080 363 M HA -0.121 4.360 4.480 0.000 0.000 0.260 363 M C 2.282 178.563 176.300 -0.031 0.000 1.068 363 M CA 1.993 57.274 55.300 -0.031 0.000 1.109 363 M CB -1.056 31.522 32.600 -0.036 0.000 1.342 363 M HN -0.252 nan 8.290 nan 0.000 0.405 364 M N -1.032 118.551 119.600 -0.027 0.000 2.374 364 M HA -0.145 4.335 4.480 0.000 0.000 0.264 364 M C 1.804 178.104 176.300 0.001 0.000 1.067 364 M CA 0.847 56.136 55.300 -0.020 0.000 1.103 364 M CB -0.287 32.316 32.600 0.005 0.000 1.402 364 M HN 0.214 nan 8.290 nan 0.000 0.444 365 V N -0.214 119.698 119.914 -0.004 0.000 2.270 365 V HA -0.219 3.901 4.120 0.000 0.000 0.245 365 V C 2.288 178.382 176.094 -0.001 0.000 1.043 365 V CA 2.223 64.526 62.300 0.004 0.000 1.014 365 V CB -0.797 31.020 31.823 -0.010 0.000 0.645 365 V HN 0.523 nan 8.190 nan 0.000 0.447 366 S N 0.016 115.709 115.700 -0.012 0.000 2.453 366 S HA -0.030 4.440 4.470 0.000 0.000 0.231 366 S C 1.595 176.183 174.600 -0.019 0.000 1.005 366 S CA 0.708 58.899 58.200 -0.015 0.000 0.949 366 S CB -0.290 62.899 63.200 -0.018 0.000 0.774 366 S HN 0.362 nan 8.310 nan 0.000 0.510 367 L N 1.570 122.778 121.223 -0.025 0.000 2.612 367 L HA 0.441 4.781 4.340 0.000 0.000 0.230 367 L C 1.481 178.329 176.870 -0.037 0.000 1.140 367 L CA 0.151 54.967 54.840 -0.040 0.000 0.896 367 L CB -0.633 41.391 42.059 -0.059 0.000 1.065 367 L HN 0.380 nan 8.230 nan 0.000 0.447 368 L N 0.899 122.117 121.223 -0.008 0.000 1.994 368 L HA -0.052 4.288 4.340 0.000 0.000 0.208 368 L C -0.436 176.445 176.870 0.017 0.000 1.071 368 L CA 1.408 56.260 54.840 0.021 0.000 0.745 368 L CB -1.322 40.767 42.059 0.049 0.000 0.892 368 L HN 0.201 nan 8.230 nan 0.000 0.431 369 P HA -0.215 nan 4.420 nan 0.000 0.217 369 P C 1.284 178.579 177.300 -0.008 0.000 1.148 369 P CA 2.190 65.297 63.100 0.011 0.000 0.828 369 P CB -0.127 31.575 31.700 0.003 0.000 0.783 370 A N -0.161 122.639 122.820 -0.033 0.000 1.872 370 A HA -0.089 4.231 4.320 0.000 0.000 0.214 370 A C 2.378 179.913 177.584 -0.082 0.000 1.187 370 A CA 1.007 53.005 52.037 -0.064 0.000 0.614 370 A CB -1.449 17.502 19.000 -0.082 0.000 0.826 370 A HN 0.078 nan 8.150 nan 0.000 0.442 371 I N -0.134 120.386 120.570 -0.083 0.000 2.151 371 I HA -0.323 3.847 4.170 0.000 0.000 0.243 371 I C 2.301 178.407 176.117 -0.017 0.000 1.080 371 I CA 1.688 62.924 61.300 -0.107 0.000 1.339 371 I CB -0.361 37.570 38.000 -0.115 0.000 1.039 371 I HN 0.309 nan 8.210 nan 0.000 0.409 372 I N 0.150 120.745 120.570 0.042 0.000 2.226 372 I HA -0.268 3.902 4.170 0.000 0.000 0.245 372 I C 2.502 178.644 176.117 0.042 0.000 1.100 372 I CA 1.264 62.614 61.300 0.084 0.000 1.374 372 I CB -0.268 37.784 38.000 0.086 0.000 1.057 372 I HN 0.176 nan 8.210 nan 0.000 0.413 373 E N 1.104 121.301 120.200 -0.005 0.000 2.072 373 E HA -0.183 4.167 4.350 0.000 0.000 0.191 373 E C 1.806 178.352 176.600 -0.090 0.000 0.985 373 E CA 1.447 57.826 56.400 -0.035 0.000 0.801 373 E CB -0.175 29.498 29.700 -0.044 0.000 0.750 373 E HN 0.457 nan 8.360 nan 0.000 0.452 374 N N -0.709 117.908 118.700 -0.140 0.000 2.309 374 N HA -0.120 4.620 4.740 0.000 0.000 0.182 374 N C 1.216 176.571 175.510 -0.258 0.000 1.018 374 N CA 0.182 53.059 53.050 -0.289 0.000 0.876 374 N CB 0.052 38.351 38.487 -0.313 0.000 0.972 374 N HN 0.056 nan 8.380 nan 0.000 0.434 375 L N 1.455 122.672 121.223 -0.011 0.000 2.044 375 L HA -0.030 4.310 4.340 0.000 0.000 0.205 375 L C 2.061 179.010 176.870 0.132 0.000 1.075 375 L CA 1.519 56.461 54.840 0.170 0.000 0.747 375 L CB -0.514 41.700 42.059 0.260 0.000 0.903 375 L HN 0.042 nan 8.230 nan 0.000 0.435 376 R N -0.561 119.983 120.500 0.073 0.000 2.081 376 R HA -0.141 4.199 4.340 0.000 0.000 0.235 376 R C 1.584 177.887 176.300 0.005 0.000 1.131 376 R CA 1.430 57.562 56.100 0.053 0.000 0.960 376 R CB -0.375 29.947 30.300 0.036 0.000 0.856 376 R HN 0.407 nan 8.270 nan 0.000 0.436 377 D N -0.527 119.832 120.400 -0.069 0.000 2.371 377 D HA -0.103 4.538 4.640 0.000 0.000 0.221 377 D C 0.663 176.904 176.300 -0.098 0.000 0.986 377 D CA 0.889 54.823 54.000 -0.111 0.000 0.899 377 D CB 0.162 40.853 40.800 -0.181 0.000 0.902 377 D HN 0.244 nan 8.370 nan 0.000 0.530 378 Y N 0.021 120.307 120.300 -0.024 0.000 2.466 378 Y HA 0.254 4.804 4.550 0.000 0.000 0.272 378 Y C 1.927 177.774 175.900 -0.089 0.000 1.169 378 Y CA -0.021 58.050 58.100 -0.048 0.000 1.285 378 Y CB 0.521 38.949 38.460 -0.052 0.000 1.078 378 Y HN 0.051 nan 8.280 nan 0.000 0.523 379 G N -0.351 108.484 108.800 0.059 0.000 2.179 379 G HA2 -0.217 3.743 3.960 0.000 0.000 0.220 379 G HA3 -0.217 3.743 3.960 0.000 0.000 0.220 379 G C 0.056 174.929 174.900 -0.046 0.000 0.990 379 G CA -0.067 45.022 45.100 -0.019 0.000 0.646 379 G HN 0.187 nan 8.290 nan 0.000 0.517 380 L N 0.923 122.149 121.223 0.004 0.000 2.421 380 L HA 0.686 5.027 4.340 0.000 0.000 0.263 380 L C 0.297 177.270 176.870 0.172 0.000 1.122 380 L CA -0.515 54.366 54.840 0.068 0.000 0.804 380 L CB 1.712 43.859 42.059 0.146 0.000 1.150 380 L HN 0.087 nan 8.230 nan 0.000 0.457 381 S N 1.600 117.456 115.700 0.261 0.000 2.158 381 S HA 0.301 4.771 4.470 0.000 0.000 0.160 381 S C -2.431 172.284 174.600 0.190 0.000 1.693 381 S CA -0.928 57.383 58.200 0.184 0.000 1.251 381 S CB 0.664 63.932 63.200 0.114 0.000 1.153 381 S HN 0.422 nan 8.310 nan 0.000 0.439 382 P HA 0.394 nan 4.420 nan 0.000 0.274 382 P C -0.405 176.842 177.300 -0.088 0.000 1.231 382 P CA -0.130 62.873 63.100 -0.163 0.000 0.790 382 P CB 1.078 32.652 31.700 -0.210 0.000 0.951 383 T N -2.301 112.174 114.554 -0.131 0.000 2.838 383 T HA 0.648 4.998 4.350 0.000 0.000 0.292 383 T C -0.401 174.258 174.700 -0.068 0.000 1.113 383 T CA -0.951 61.108 62.100 -0.068 0.000 1.008 383 T CB 0.966 69.807 68.868 -0.045 0.000 1.259 383 T HN 0.429 nan 8.240 nan 0.000 0.520 384 A N 0.534 123.336 122.820 -0.031 0.000 2.444 384 A HA 0.609 4.929 4.320 0.000 0.000 0.273 384 A C 1.640 179.215 177.584 -0.015 0.000 1.136 384 A CA -0.081 51.951 52.037 -0.008 0.000 0.799 384 A CB -0.594 18.419 19.000 0.022 0.000 1.081 384 A HN 1.319 nan 8.150 nan 0.000 0.509 385 A N 2.322 125.131 122.820 -0.019 0.000 2.076 385 A HA -0.138 4.183 4.320 0.000 0.000 0.220 385 A C 1.366 178.950 177.584 -0.001 0.000 1.160 385 A CA 1.650 53.679 52.037 -0.014 0.000 0.653 385 A CB -0.383 18.609 19.000 -0.014 0.000 0.801 385 A HN 0.834 nan 8.150 nan 0.000 0.455 386 D N -0.322 120.084 120.400 0.010 0.000 2.371 386 D HA -0.064 4.576 4.640 0.000 0.000 0.221 386 D C 0.135 176.441 176.300 0.012 0.000 0.986 386 D CA 0.890 54.900 54.000 0.016 0.000 0.899 386 D CB -0.165 40.653 40.800 0.031 0.000 0.902 386 D HN 0.527 nan 8.370 nan 0.000 0.530 387 K N -0.098 120.304 120.400 0.004 0.000 3.281 387 K HA -0.154 4.166 4.320 0.000 0.000 0.295 387 K C 0.354 176.953 176.600 -0.001 0.000 1.233 387 K CA 0.780 57.066 56.287 -0.001 0.000 0.866 387 K CB -1.964 30.537 32.500 0.001 0.000 1.265 387 K HN 0.231 nan 8.250 nan 0.000 0.482 388 T N -1.151 113.407 114.554 0.008 0.000 2.923 388 T HA 0.229 4.579 4.350 0.000 0.000 0.281 388 T C 1.221 175.909 174.700 -0.020 0.000 0.995 388 T CA -0.254 61.854 62.100 0.014 0.000 0.985 388 T CB 1.855 70.754 68.868 0.050 0.000 1.114 388 T HN 0.295 nan 8.240 nan 0.000 0.548 389 E N 0.104 120.279 120.200 -0.042 0.000 2.153 389 E HA -0.001 4.349 4.350 0.000 0.000 0.194 389 E C -0.515 175.848 176.600 -0.396 0.000 0.988 389 E CA 0.995 57.261 56.400 -0.223 0.000 0.811 389 E CB 0.060 29.600 29.700 -0.266 0.000 0.746 389 E HN 0.544 nan 8.360 nan 0.000 0.466 390 F N 0.471 120.426 119.950 0.008 0.000 2.532 390 F HA 0.354 4.882 4.527 0.000 0.000 0.321 390 F C 0.082 175.889 175.800 0.012 0.000 1.089 390 F CA -1.225 56.781 58.000 0.010 0.000 0.926 390 F CB 1.562 40.569 39.000 0.011 0.000 1.168 390 F HN -0.080 nan 8.300 nan 0.000 0.459 391 I N 2.461 123.160 120.570 0.214 0.000 2.336 391 I HA 0.656 4.826 4.170 0.000 0.000 0.292 391 I C -1.515 174.681 176.117 0.132 0.000 0.991 391 I CA -0.216 61.162 61.300 0.130 0.000 1.227 391 I CB 1.167 39.213 38.000 0.077 0.000 1.366 391 I HN 0.690 nan 8.210 nan 0.000 0.466 392 D N 5.228 125.691 120.400 0.104 0.000 2.665 392 D HA 0.345 4.985 4.640 0.000 0.000 0.287 392 D C -0.159 176.191 176.300 0.083 0.000 1.266 392 D CA -0.574 53.477 54.000 0.086 0.000 0.830 392 D CB 1.481 42.319 40.800 0.063 0.000 1.356 392 D HN 0.499 nan 8.370 nan 0.000 0.437 393 V N -1.914 118.046 119.914 0.077 0.000 3.432 393 V HA 0.556 4.677 4.120 0.000 0.000 0.304 393 V C 0.709 176.854 176.094 0.085 0.000 1.107 393 V CA -0.214 62.136 62.300 0.083 0.000 1.153 393 V CB 0.063 31.921 31.823 0.057 0.000 1.072 393 V HN 1.379 nan 8.190 nan 0.000 0.485 394 C N 0.450 119.819 119.300 0.115 0.000 3.239 394 C HA 0.847 5.307 4.460 0.000 0.000 0.317 394 C C -2.702 172.404 174.990 0.194 0.000 1.310 394 C CA -1.205 57.887 59.018 0.123 0.000 1.371 394 C CB 1.407 29.211 27.740 0.107 0.000 1.714 394 C HN 0.998 nan 8.230 nan 0.000 0.473 395 P HA 0.238 nan 4.420 nan 0.000 0.277 395 P C 0.930 178.380 177.300 0.250 0.000 1.276 395 P CA -0.233 63.011 63.100 0.238 0.000 0.788 395 P CB 0.348 32.139 31.700 0.151 0.000 1.114 396 L N -1.006 120.347 121.223 0.217 0.000 2.201 396 L HA -0.092 4.249 4.340 0.000 0.000 0.212 396 L C 1.578 178.472 176.870 0.039 0.000 1.105 396 L CA 1.546 56.355 54.840 -0.052 0.000 0.775 396 L CB -2.871 39.123 42.059 -0.108 0.000 0.913 396 L HN 0.170 nan 8.230 nan 0.000 0.440 397 N N 0.950 119.721 118.700 0.118 0.000 2.061 397 N HA -0.208 4.532 4.740 0.000 0.000 0.193 397 N C 1.621 177.191 175.510 0.100 0.000 1.030 397 N CA 1.780 54.906 53.050 0.126 0.000 0.856 397 N CB -0.324 38.225 38.487 0.103 0.000 1.023 397 N HN 0.504 nan 8.380 nan 0.000 0.424 398 K N 0.235 120.683 120.400 0.080 0.000 2.410 398 K HA 0.187 4.507 4.320 0.000 0.000 0.200 398 K C -0.152 176.481 176.600 0.055 0.000 1.023 398 K CA -0.351 55.974 56.287 0.063 0.000 1.149 398 K CB 0.068 32.603 32.500 0.059 0.000 0.859 398 K HN 0.089 nan 8.250 nan 0.000 0.514 399 I N 1.571 122.168 120.570 0.044 0.000 2.813 399 I HA -0.112 4.058 4.170 0.000 0.000 0.287 399 I C -0.116 176.063 176.117 0.104 0.000 1.196 399 I CA 0.808 62.116 61.300 0.014 0.000 1.421 399 I CB 0.831 38.734 38.000 -0.162 0.000 1.365 399 I HN 0.160 nan 8.210 nan 0.000 0.591 400 S N 6.622 122.380 115.700 0.095 0.000 2.540 400 S HA 0.768 5.238 4.470 0.000 0.000 0.275 400 S C -1.021 173.723 174.600 0.239 0.000 1.123 400 S CA -0.641 57.638 58.200 0.132 0.000 0.907 400 S CB 1.677 64.896 63.200 0.033 0.000 1.081 400 S HN 0.519 nan 8.310 nan 0.000 0.476 401 F N 3.013 122.990 119.950 0.046 0.000 2.672 401 F HA 0.451 4.978 4.527 0.000 0.000 0.311 401 F C -0.526 175.254 175.800 -0.032 0.000 1.113 401 F CA -1.463 56.536 58.000 -0.002 0.000 0.996 401 F CB 0.873 39.877 39.000 0.007 0.000 1.286 401 F HN 0.807 nan 8.300 nan 0.000 0.441 402 L N 5.041 125.855 121.223 -0.682 0.000 3.739 402 L HA -0.342 3.998 4.340 0.000 0.000 0.442 402 L C 0.568 177.244 176.870 -0.324 0.000 1.241 402 L CA 0.798 55.273 54.840 -0.609 0.000 0.819 402 L CB -1.440 40.206 42.059 -0.689 0.000 1.679 402 L HN 0.817 nan 8.230 nan 0.000 0.889 403 K N -2.032 118.233 120.400 -0.225 0.000 3.193 403 K HA -0.187 4.134 4.320 0.000 0.000 0.294 403 K C 0.234 176.728 176.600 -0.178 0.000 1.185 403 K CA 1.717 57.907 56.287 -0.161 0.000 0.866 403 K CB -0.761 31.652 32.500 -0.145 0.000 1.227 403 K HN 0.713 nan 8.250 nan 0.000 0.467 404 R N -0.591 119.768 120.500 -0.235 0.000 2.854 404 R HA 0.685 5.026 4.340 0.000 0.000 0.271 404 R C -0.020 175.958 176.300 -0.536 0.000 0.996 404 R CA -0.521 55.342 56.100 -0.395 0.000 0.961 404 R CB 1.854 31.833 30.300 -0.536 0.000 1.182 404 R HN 0.180 nan 8.270 nan 0.000 0.479 405 T N -1.469 112.715 114.554 -0.616 0.000 2.940 405 T HA 0.708 5.059 4.350 0.000 0.000 0.288 405 T C -0.635 173.579 174.700 -0.810 0.000 1.045 405 T CA -0.750 61.032 62.100 -0.530 0.000 1.018 405 T CB 0.952 69.706 68.868 -0.190 0.000 1.151 405 T HN 0.274 nan 8.240 nan 0.000 0.529 406 F N -0.177 119.780 119.950 0.012 0.000 2.563 406 F HA 0.701 5.228 4.527 0.000 0.000 0.316 406 F C 0.253 176.179 175.800 0.210 0.000 1.076 406 F CA -0.964 57.102 58.000 0.110 0.000 0.921 406 F CB 2.200 41.253 39.000 0.088 0.000 1.209 406 F HN 0.760 nan 8.300 nan 0.000 0.462 407 E N 2.306 122.722 120.200 0.359 0.000 2.260 407 E HA 0.409 4.759 4.350 0.000 0.000 0.266 407 E C -1.829 174.723 176.600 -0.080 0.000 0.887 407 E CA -1.024 55.453 56.400 0.127 0.000 0.777 407 E CB 1.939 31.645 29.700 0.010 0.000 1.205 407 E HN 0.622 nan 8.360 nan 0.000 0.414 408 L N 4.509 125.443 121.223 -0.482 0.000 2.410 408 L HA 0.351 4.692 4.340 0.000 0.000 0.273 408 L C -0.053 176.558 176.870 -0.432 0.000 1.152 408 L CA 0.980 55.278 54.840 -0.902 0.000 0.855 408 L CB 0.853 42.189 42.059 -1.205 0.000 1.129 408 L HN 0.790 nan 8.230 nan 0.000 0.463 409 T N -0.288 114.053 114.554 -0.354 0.000 2.590 409 T HA 0.391 4.742 4.350 0.000 0.000 0.282 409 T C 0.570 175.170 174.700 -0.166 0.000 0.989 409 T CA 0.158 62.139 62.100 -0.199 0.000 1.091 409 T CB 0.373 69.170 68.868 -0.120 0.000 1.460 409 T HN 0.558 nan 8.240 nan 0.000 0.499 410 D N 0.422 120.758 120.400 -0.107 0.000 2.178 410 D HA 0.000 4.640 4.640 0.000 0.000 0.202 410 D C 1.759 178.015 176.300 -0.074 0.000 0.974 410 D CA 0.775 54.727 54.000 -0.081 0.000 0.841 410 D CB -0.237 40.527 40.800 -0.059 0.000 0.953 410 D HN 0.505 nan 8.370 nan 0.000 0.478 411 I N -0.649 119.877 120.570 -0.074 0.000 3.419 411 I HA 0.191 4.361 4.170 0.000 0.000 0.286 411 I C 0.899 176.989 176.117 -0.045 0.000 1.268 411 I CA 0.853 62.121 61.300 -0.055 0.000 1.414 411 I CB -0.238 37.731 38.000 -0.052 0.000 1.074 411 I HN 0.213 nan 8.210 nan 0.000 0.457 412 G N 0.443 109.190 108.800 -0.089 0.000 2.378 412 G HA2 -0.247 3.714 3.960 0.000 0.000 0.198 412 G HA3 -0.247 3.714 3.960 0.000 0.000 0.198 412 G C -1.415 173.404 174.900 -0.135 0.000 1.223 412 G CA -0.394 44.642 45.100 -0.106 0.000 1.088 412 G HN 0.301 nan 8.290 nan 0.000 0.530 413 W N 0.227 121.519 121.300 -0.014 0.000 2.303 413 W HA 0.511 5.171 4.660 0.000 0.000 0.318 413 W C 0.492 177.033 176.519 0.037 0.000 1.362 413 W CA -0.204 57.147 57.345 0.010 0.000 1.234 413 W CB 1.203 30.653 29.460 -0.017 0.000 1.248 413 W HN 0.298 nan 8.180 nan 0.000 0.546 414 V N 4.644 124.703 119.914 0.241 0.000 2.370 414 V HA 0.252 4.372 4.120 0.000 0.000 0.283 414 V C 0.314 176.492 176.094 0.141 0.000 1.023 414 V CA -0.960 61.418 62.300 0.131 0.000 0.857 414 V CB 1.174 33.006 31.823 0.016 0.000 0.985 414 V HN 0.553 nan 8.190 nan 0.000 0.443 415 S N 5.488 121.246 115.700 0.097 0.000 2.584 415 S HA 0.604 5.074 4.470 0.000 0.000 0.273 415 S C -0.562 173.899 174.600 -0.232 0.000 1.311 415 S CA -0.598 57.527 58.200 -0.124 0.000 1.034 415 S CB 0.870 64.050 63.200 -0.032 0.000 0.939 415 S HN 0.674 nan 8.310 nan 0.000 0.513 416 K N 2.076 122.246 120.400 -0.384 0.000 2.471 416 K HA 0.476 4.796 4.320 0.000 0.000 0.252 416 K C -1.087 175.367 176.600 -0.243 0.000 0.938 416 K CA -0.386 55.682 56.287 -0.365 0.000 0.796 416 K CB 1.758 33.952 32.500 -0.510 0.000 1.161 416 K HN 0.587 nan 8.250 nan 0.000 0.425 417 L N 1.806 122.985 121.223 -0.074 0.000 2.399 417 L HA 0.200 4.540 4.340 0.000 0.000 0.266 417 L C 0.264 177.186 176.870 0.086 0.000 1.114 417 L CA -0.459 54.374 54.840 -0.011 0.000 0.804 417 L CB 0.767 42.842 42.059 0.027 0.000 1.146 417 L HN 0.655 nan 8.230 nan 0.000 0.451 418 D N 1.214 121.609 120.400 -0.009 0.000 2.531 418 D HA -0.065 4.575 4.640 0.000 0.000 0.239 418 D C 0.915 177.169 176.300 -0.076 0.000 1.144 418 D CA 0.225 54.203 54.000 -0.037 0.000 0.869 418 D CB 0.813 41.577 40.800 -0.061 0.000 1.160 418 D HN 0.390 nan 8.370 nan 0.000 0.484 419 K N 1.853 122.115 120.400 -0.230 0.000 2.074 419 K HA -0.210 4.110 4.320 0.000 0.000 0.209 419 K C 2.085 178.675 176.600 -0.017 0.000 1.048 419 K CA 1.578 57.657 56.287 -0.346 0.000 0.926 419 K CB -0.196 31.965 32.500 -0.566 0.000 0.713 419 K HN 0.597 nan 8.250 nan 0.000 0.444 420 S N 0.640 116.312 115.700 -0.047 0.000 2.423 420 S HA -0.120 4.350 4.470 0.000 0.000 0.231 420 S C 2.003 176.549 174.600 -0.090 0.000 1.014 420 S CA 1.502 59.678 58.200 -0.041 0.000 0.965 420 S CB -0.256 62.886 63.200 -0.097 0.000 0.785 420 S HN 0.336 nan 8.310 nan 0.000 0.495 421 S N 1.351 116.992 115.700 -0.099 0.000 2.428 421 S HA 0.135 4.605 4.470 0.000 0.000 0.230 421 S C 1.782 176.379 174.600 -0.005 0.000 1.014 421 S CA 0.679 58.821 58.200 -0.098 0.000 0.957 421 S CB -0.753 62.396 63.200 -0.086 0.000 0.784 421 S HN 0.608 nan 8.310 nan 0.000 0.499 422 I N 1.178 121.784 120.570 0.060 0.000 2.333 422 I HA -0.035 4.135 4.170 0.000 0.000 0.246 422 I C 2.279 178.462 176.117 0.110 0.000 1.106 422 I CA 0.855 62.231 61.300 0.127 0.000 1.411 422 I CB -0.304 37.857 38.000 0.267 0.000 1.082 422 I HN 0.263 nan 8.210 nan 0.000 0.420 423 L N 0.272 121.576 121.223 0.135 0.000 2.141 423 L HA -0.152 4.188 4.340 0.000 0.000 0.209 423 L C 2.670 179.589 176.870 0.080 0.000 1.094 423 L CA 1.179 56.089 54.840 0.116 0.000 0.763 423 L CB -0.621 41.545 42.059 0.178 0.000 0.908 423 L HN 0.197 nan 8.230 nan 0.000 0.437 424 R N -0.013 120.535 120.500 0.079 0.000 2.120 424 R HA -0.176 4.164 4.340 0.000 0.000 0.234 424 R C 2.209 178.629 176.300 0.199 0.000 1.123 424 R CA 1.167 57.371 56.100 0.175 0.000 0.975 424 R CB -0.220 30.125 30.300 0.074 0.000 0.866 424 R HN 0.548 nan 8.270 nan 0.000 0.446 425 Q N 0.211 120.070 119.800 0.098 0.000 2.230 425 Q HA -0.058 4.282 4.340 0.000 0.000 0.202 425 Q C 2.039 178.045 176.000 0.009 0.000 0.963 425 Q CA 0.865 56.712 55.803 0.073 0.000 0.866 425 Q CB 0.091 28.850 28.738 0.034 0.000 0.931 425 Q HN 0.376 nan 8.270 nan 0.000 0.452 426 L N 0.118 121.318 121.223 -0.039 0.000 2.179 426 L HA -0.092 4.249 4.340 0.000 0.000 0.208 426 L C 2.365 179.149 176.870 -0.143 0.000 1.096 426 L CA 0.929 55.687 54.840 -0.136 0.000 0.779 426 L CB -0.182 41.731 42.059 -0.244 0.000 0.922 426 L HN 0.244 nan 8.230 nan 0.000 0.443 427 E N -0.627 119.508 120.200 -0.107 0.000 2.230 427 E HA -0.097 4.253 4.350 0.000 0.000 0.192 427 E C -0.015 176.312 176.600 -0.456 0.000 0.987 427 E CA 0.314 56.535 56.400 -0.297 0.000 0.841 427 E CB 0.290 29.801 29.700 -0.314 0.000 0.783 427 E HN 0.279 nan 8.360 nan 0.000 0.481 428 W N -0.273 121.016 121.300 -0.018 0.000 2.799 428 W HA 0.506 5.166 4.660 0.000 0.000 0.349 428 W C -0.518 176.023 176.519 0.037 0.000 1.100 428 W CA -0.842 56.519 57.345 0.027 0.000 1.174 428 W CB 1.908 31.419 29.460 0.085 0.000 1.427 428 W HN -0.323 nan 8.180 nan 0.000 0.547 429 S N 1.253 117.141 115.700 0.313 0.000 2.547 429 S HA 0.400 4.871 4.470 0.000 0.000 0.281 429 S C -1.187 173.459 174.600 0.077 0.000 1.118 429 S CA -0.897 57.390 58.200 0.145 0.000 0.947 429 S CB 0.995 64.206 63.200 0.019 0.000 1.053 429 S HN 0.412 nan 8.310 nan 0.000 0.482 430 K N 3.099 123.430 120.400 -0.116 0.000 2.285 430 K HA 0.371 4.691 4.320 0.000 0.000 0.286 430 K C 0.404 176.883 176.600 -0.202 0.000 1.072 430 K CA -0.261 55.748 56.287 -0.464 0.000 0.913 430 K CB 0.365 32.491 32.500 -0.624 0.000 1.067 430 K HN 0.761 nan 8.250 nan 0.000 0.479 431 T N -0.109 114.373 114.554 -0.119 0.000 2.884 431 T HA 0.156 4.506 4.350 0.000 0.000 0.277 431 T C 1.161 175.846 174.700 -0.026 0.000 0.976 431 T CA -0.307 61.789 62.100 -0.007 0.000 0.956 431 T CB 1.304 70.265 68.868 0.154 0.000 1.113 431 T HN 0.582 nan 8.240 nan 0.000 0.554 432 T N -1.982 112.566 114.554 -0.010 0.000 3.086 432 T HA 0.264 4.614 4.350 0.000 0.000 0.250 432 T C 0.872 175.546 174.700 -0.044 0.000 1.074 432 T CA 0.051 62.133 62.100 -0.030 0.000 0.988 432 T CB -0.410 68.443 68.868 -0.026 0.000 0.988 432 T HN 0.830 nan 8.240 nan 0.000 0.530 433 S N 1.040 116.706 115.700 -0.056 0.000 2.593 433 S HA 0.691 5.161 4.470 0.000 0.000 0.297 433 S C -0.245 174.210 174.600 -0.241 0.000 1.112 433 S CA -1.049 57.055 58.200 -0.160 0.000 1.043 433 S CB 1.439 64.503 63.200 -0.227 0.000 1.054 433 S HN 0.124 nan 8.310 nan 0.000 0.516 434 R N 2.042 122.406 120.500 -0.227 0.000 2.531 434 R HA 0.404 4.744 4.340 0.000 0.000 0.273 434 R C -0.411 175.685 176.300 -0.341 0.000 1.070 434 R CA -0.213 55.791 56.100 -0.159 0.000 1.112 434 R CB 0.085 30.343 30.300 -0.069 0.000 1.049 434 R HN 0.779 nan 8.270 nan 0.000 0.508 435 H N 2.867 121.954 119.070 0.028 0.000 2.658 435 H HA 0.236 4.792 4.556 0.000 0.000 0.337 435 H C 0.656 176.008 175.328 0.039 0.000 1.009 435 H CA -0.621 55.451 56.048 0.039 0.000 1.231 435 H CB 1.993 31.792 29.762 0.062 0.000 1.508 435 H HN 0.215 nan 8.280 nan 0.000 0.517 436 M N 1.895 121.565 119.600 0.116 0.000 2.541 436 M HA 0.040 4.520 4.480 0.000 0.000 0.252 436 M C 0.788 177.140 176.300 0.086 0.000 1.125 436 M CA 0.369 55.716 55.300 0.078 0.000 1.091 436 M CB -0.218 32.408 32.600 0.044 0.000 1.420 436 M HN 0.345 nan 8.290 nan 0.000 0.486 437 V N -2.676 117.309 119.914 0.117 0.000 3.130 437 V HA 0.580 4.701 4.120 0.000 0.000 0.310 437 V C -0.247 175.919 176.094 0.119 0.000 1.158 437 V CA -1.449 60.910 62.300 0.099 0.000 1.029 437 V CB 2.286 34.155 31.823 0.078 0.000 1.057 437 V HN 0.027 nan 8.190 nan 0.000 0.436 438 I N 3.022 123.655 120.570 0.106 0.000 2.471 438 I HA 0.510 4.680 4.170 0.000 0.000 0.286 438 I C 0.408 176.574 176.117 0.082 0.000 1.079 438 I CA 0.521 61.902 61.300 0.134 0.000 1.398 438 I CB 0.399 38.503 38.000 0.174 0.000 1.403 438 I HN 1.052 nan 8.210 nan 0.000 0.530 439 E N 4.884 125.107 120.200 0.038 0.000 2.442 439 E HA 0.422 4.772 4.350 0.000 0.000 0.278 439 E C -1.502 175.037 176.600 -0.101 0.000 1.082 439 E CA -1.052 55.338 56.400 -0.016 0.000 0.861 439 E CB 1.110 30.829 29.700 0.031 0.000 1.462 439 E HN 0.405 nan 8.360 nan 0.000 0.458 440 E N 0.230 120.361 120.200 -0.114 0.000 2.319 440 E HA 0.340 4.690 4.350 0.000 0.000 0.268 440 E C -0.841 175.656 176.600 -0.173 0.000 1.050 440 E CA -0.387 55.892 56.400 -0.203 0.000 0.878 440 E CB 1.799 31.352 29.700 -0.245 0.000 1.066 440 E HN 0.398 nan 8.360 nan 0.000 0.406 441 T N 0.956 115.360 114.554 -0.251 0.000 2.887 441 T HA 0.322 4.672 4.350 0.000 0.000 0.288 441 T C -0.829 173.696 174.700 -0.291 0.000 1.021 441 T CA -0.391 61.623 62.100 -0.142 0.000 1.000 441 T CB 0.561 69.383 68.868 -0.076 0.000 1.034 441 T HN 0.441 nan 8.240 nan 0.000 0.467 442 Y N 1.284 121.519 120.300 -0.108 0.000 2.557 442 Y HA 0.347 4.897 4.550 0.000 0.000 0.247 442 Y C 0.935 176.774 175.900 -0.102 0.000 1.164 442 Y CA -0.516 57.486 58.100 -0.163 0.000 1.218 442 Y CB 0.779 39.163 38.460 -0.126 0.000 1.210 442 Y HN 0.561 nan 8.280 nan 0.000 0.529 443 D N 0.759 121.190 120.400 0.053 0.000 2.713 443 D HA 0.193 4.834 4.640 0.000 0.000 0.229 443 D C 0.452 176.762 176.300 0.017 0.000 1.136 443 D CA 0.411 54.439 54.000 0.047 0.000 1.010 443 D CB -0.277 40.556 40.800 0.054 0.000 1.084 443 D HN 0.324 nan 8.370 nan 0.000 0.495 444 L N 0.287 121.520 121.223 0.018 0.000 2.766 444 L HA 0.359 4.699 4.340 0.000 0.000 0.242 444 L C 1.222 178.124 176.870 0.053 0.000 1.136 444 L CA -0.249 54.601 54.840 0.016 0.000 0.933 444 L CB 0.479 42.539 42.059 0.001 0.000 1.241 444 L HN 0.165 nan 8.230 nan 0.000 0.522 445 A N 0.950 123.810 122.820 0.066 0.000 3.118 445 A HA 0.304 4.624 4.320 0.000 0.000 0.256 445 A C -0.029 177.583 177.584 0.046 0.000 1.667 445 A CA 0.012 52.092 52.037 0.072 0.000 1.338 445 A CB -0.530 18.516 19.000 0.077 0.000 1.127 445 A HN -0.051 nan 8.150 nan 0.000 0.634 446 K N 0.680 121.099 120.400 0.031 0.000 2.292 446 K HA 0.186 4.506 4.320 0.000 0.000 0.257 446 K C 0.952 177.560 176.600 0.013 0.000 0.940 446 K CA -0.417 55.880 56.287 0.016 0.000 0.811 446 K CB 1.825 34.326 32.500 0.002 0.000 1.120 446 K HN 0.709 nan 8.250 nan 0.000 0.428 447 E N 1.786 121.996 120.200 0.017 0.000 2.130 447 E HA -0.297 4.053 4.350 0.000 0.000 0.196 447 E C 1.104 177.708 176.600 0.006 0.000 0.998 447 E CA 1.797 58.210 56.400 0.021 0.000 0.806 447 E CB 0.141 29.856 29.700 0.024 0.000 0.738 447 E HN 0.668 nan 8.360 nan 0.000 0.459 448 E N 0.418 120.615 120.200 -0.005 0.000 2.077 448 E HA -0.201 4.149 4.350 0.000 0.000 0.193 448 E C 2.367 178.942 176.600 -0.040 0.000 0.989 448 E CA 0.947 57.337 56.400 -0.017 0.000 0.800 448 E CB 0.039 29.727 29.700 -0.019 0.000 0.746 448 E HN 0.102 nan 8.360 nan 0.000 0.452 449 R N -0.115 120.354 120.500 -0.052 0.000 2.096 449 R HA -0.082 4.258 4.340 0.000 0.000 0.235 449 R C 2.267 178.461 176.300 -0.177 0.000 1.127 449 R CA 1.297 57.336 56.100 -0.101 0.000 0.968 449 R CB -0.853 29.398 30.300 -0.082 0.000 0.861 449 R HN 0.348 nan 8.270 nan 0.000 0.440 450 G N 0.363 109.098 108.800 -0.108 0.000 2.459 450 G HA2 -0.249 3.711 3.960 0.000 0.000 0.217 450 G HA3 -0.249 3.711 3.960 0.000 0.000 0.217 450 G C 1.445 176.296 174.900 -0.082 0.000 1.183 450 G CA 1.279 46.323 45.100 -0.092 0.000 0.776 450 G HN 0.353 nan 8.290 nan 0.000 0.552 451 V N -0.543 119.358 119.914 -0.021 0.000 2.515 451 V HA -0.149 3.971 4.120 0.000 0.000 0.250 451 V C 2.383 178.463 176.094 -0.023 0.000 1.058 451 V CA 2.662 64.969 62.300 0.011 0.000 1.064 451 V CB -0.396 31.446 31.823 0.032 0.000 0.675 451 V HN 0.485 nan 8.190 nan 0.000 0.461 452 Q N -0.114 119.645 119.800 -0.069 0.000 2.061 452 Q HA -0.156 4.185 4.340 0.000 0.000 0.204 452 Q C 2.217 178.141 176.000 -0.128 0.000 0.984 452 Q CA 2.501 58.258 55.803 -0.076 0.000 0.846 452 Q CB -0.218 28.472 28.738 -0.080 0.000 0.902 452 Q HN 0.748 nan 8.270 nan 0.000 0.421 453 L N 0.183 121.227 121.223 -0.299 0.000 2.376 453 L HA -0.112 4.228 4.340 0.000 0.000 0.219 453 L C 2.046 178.801 176.870 -0.191 0.000 1.133 453 L CA 0.727 55.294 54.840 -0.455 0.000 0.816 453 L CB -0.195 41.168 42.059 -1.159 0.000 0.933 453 L HN 0.280 nan 8.230 nan 0.000 0.449 454 E N 0.007 120.187 120.200 -0.032 0.000 2.051 454 E HA -0.223 4.127 4.350 0.000 0.000 0.189 454 E C 1.951 178.662 176.600 0.185 0.000 0.979 454 E CA 0.738 57.260 56.400 0.204 0.000 0.803 454 E CB 0.141 30.006 29.700 0.275 0.000 0.761 454 E HN 0.251 nan 8.360 nan 0.000 0.451 455 E N 1.004 121.265 120.200 0.103 0.000 2.153 455 E HA -0.173 4.177 4.350 0.000 0.000 0.194 455 E C 1.828 178.491 176.600 0.105 0.000 0.988 455 E CA 0.468 56.925 56.400 0.096 0.000 0.811 455 E CB -0.116 29.619 29.700 0.057 0.000 0.746 455 E HN 0.100 nan 8.360 nan 0.000 0.466 456 L N 0.541 121.809 121.223 0.074 0.000 2.191 456 L HA -0.169 4.171 4.340 0.000 0.000 0.212 456 L C 2.075 179.037 176.870 0.153 0.000 1.103 456 L CA 1.673 56.562 54.840 0.083 0.000 0.769 456 L CB -0.269 41.795 42.059 0.008 0.000 0.908 456 L HN 0.191 nan 8.230 nan 0.000 0.438 457 Q N -1.741 118.175 119.800 0.194 0.000 2.124 457 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 457 Q C 2.175 178.424 176.000 0.415 0.000 0.977 457 Q CA 1.684 57.689 55.803 0.336 0.000 0.850 457 Q CB -0.097 28.899 28.738 0.430 0.000 0.901 457 Q HN 0.426 nan 8.270 nan 0.000 0.429 458 V N 0.542 120.617 119.914 0.268 0.000 2.307 458 V HA -0.241 3.879 4.120 0.000 0.000 0.245 458 V C 2.202 178.412 176.094 0.193 0.000 1.045 458 V CA 1.774 64.185 62.300 0.185 0.000 1.024 458 V CB -0.908 30.982 31.823 0.112 0.000 0.651 458 V HN 0.399 nan 8.190 nan 0.000 0.449 459 A N -0.008 122.929 122.820 0.194 0.000 1.933 459 A HA -0.114 4.206 4.320 0.000 0.000 0.218 459 A C 2.362 180.163 177.584 0.361 0.000 1.175 459 A CA 2.101 54.263 52.037 0.209 0.000 0.628 459 A CB -0.691 18.414 19.000 0.175 0.000 0.814 459 A HN 0.572 nan 8.150 nan 0.000 0.444 460 A N -0.400 122.686 122.820 0.444 0.000 1.968 460 A HA 0.294 4.614 4.320 0.000 0.000 0.217 460 A C 2.371 180.392 177.584 0.728 0.000 1.169 460 A CA 1.569 54.008 52.037 0.670 0.000 0.638 460 A CB -0.770 18.498 19.000 0.448 0.000 0.812 460 A HN 1.024 nan 8.150 nan 0.000 0.446 461 A N -0.250 122.917 122.820 0.580 0.000 2.121 461 A HA 0.272 4.593 4.320 0.000 0.000 0.218 461 A C 2.235 179.980 177.584 0.267 0.000 1.154 461 A CA 1.484 53.762 52.037 0.402 0.000 0.679 461 A CB -0.645 18.381 19.000 0.044 0.000 0.795 461 A HN 0.954 nan 8.150 nan 0.000 0.458 462 A N -1.582 121.358 122.820 0.200 0.000 2.119 462 A HA -0.080 4.241 4.320 0.000 0.000 0.217 462 A C 1.633 179.169 177.584 -0.080 0.000 1.153 462 A CA 0.981 53.025 52.037 0.012 0.000 0.692 462 A CB -0.607 18.342 19.000 -0.086 0.000 0.799 462 A HN 0.659 nan 8.150 nan 0.000 0.458 463 H N -0.629 118.539 119.070 0.163 0.000 2.549 463 H HA 0.342 4.898 4.556 0.000 0.000 0.279 463 H C 1.133 176.565 175.328 0.174 0.000 1.018 463 H CA 0.569 56.660 56.048 0.073 0.000 1.175 463 H CB 0.045 29.714 29.762 -0.155 0.000 1.485 463 H HN 0.612 nan 8.280 nan 0.000 0.543 464 G N 1.101 110.110 108.800 0.348 0.000 2.746 464 G HA2 -0.269 3.691 3.960 0.000 0.000 0.685 464 G HA3 -0.269 3.691 3.960 0.000 0.000 0.685 464 G C 0.457 175.454 174.900 0.161 0.000 1.350 464 G CA 0.058 45.318 45.100 0.267 0.000 0.837 464 G HN 0.349 nan 8.290 nan 0.000 0.564 465 Q N -0.439 119.138 119.800 -0.372 0.000 2.061 465 Q HA -0.148 4.192 4.340 0.000 0.000 0.204 465 Q C 2.409 178.376 176.000 -0.056 0.000 0.984 465 Q CA 2.340 57.748 55.803 -0.659 0.000 0.846 465 Q CB -0.166 28.031 28.738 -0.903 0.000 0.902 465 Q HN 0.751 nan 8.270 nan 0.000 0.421 466 E N -0.661 119.542 120.200 0.004 0.000 2.070 466 E HA -0.240 4.110 4.350 0.000 0.000 0.197 466 E C 1.666 178.379 176.600 0.188 0.000 1.004 466 E CA 1.471 57.916 56.400 0.076 0.000 0.805 466 E CB -0.266 29.459 29.700 0.042 0.000 0.744 466 E HN 0.438 nan 8.360 nan 0.000 0.451 467 F N -0.049 119.977 119.950 0.125 0.000 2.259 467 F HA -0.082 4.445 4.527 0.000 0.000 0.298 467 F C 1.798 177.777 175.800 0.299 0.000 1.088 467 F CA 1.142 59.261 58.000 0.198 0.000 1.358 467 F CB -0.274 38.820 39.000 0.156 0.000 1.040 467 F HN 0.122 nan 8.300 nan 0.000 0.505 468 F N 1.367 121.447 119.950 0.218 0.000 2.113 468 F HA -0.216 4.311 4.527 0.000 0.000 0.297 468 F C 2.200 178.041 175.800 0.068 0.000 1.103 468 F CA 1.959 60.063 58.000 0.174 0.000 1.248 468 F CB -0.788 38.412 39.000 0.334 0.000 0.999 468 F HN -0.122 nan 8.300 nan 0.000 0.475 469 N N 0.378 119.179 118.700 0.169 0.000 2.104 469 N HA -0.246 4.494 4.740 0.000 0.000 0.190 469 N C 1.873 177.382 175.510 -0.001 0.000 1.024 469 N CA 1.652 54.731 53.050 0.049 0.000 0.853 469 N CB -1.120 37.439 38.487 0.119 0.000 1.008 469 N HN 0.397 nan 8.380 nan 0.000 0.424 470 F N 1.864 121.735 119.950 -0.132 0.000 2.126 470 F HA -0.149 4.378 4.527 0.000 0.000 0.299 470 F C 2.146 177.889 175.800 -0.094 0.000 1.096 470 F CA 0.923 58.850 58.000 -0.121 0.000 1.255 470 F CB -0.435 38.447 39.000 -0.196 0.000 0.997 470 F HN -0.207 nan 8.300 nan 0.000 0.479 471 V N -0.980 118.719 119.914 -0.358 0.000 2.323 471 V HA -0.295 3.825 4.120 0.000 0.000 0.244 471 V C 2.603 178.447 176.094 -0.417 0.000 1.041 471 V CA 1.827 63.845 62.300 -0.470 0.000 1.025 471 V CB -0.877 30.657 31.823 -0.481 0.000 0.656 471 V HN 0.524 nan 8.190 nan 0.000 0.451 472 C N -0.148 118.887 119.300 -0.442 0.000 2.419 472 C HA -0.087 4.373 4.460 0.000 0.000 0.281 472 C C 2.866 177.702 174.990 -0.257 0.000 1.336 472 C CA 0.671 59.459 59.018 -0.385 0.000 1.770 472 C CB -1.220 26.206 27.740 -0.523 0.000 1.929 472 C HN 0.499 nan 8.230 nan 0.000 0.509 473 R N 1.817 122.187 120.500 -0.218 0.000 2.083 473 R HA -0.145 4.195 4.340 0.000 0.000 0.237 473 R C 2.014 178.176 176.300 -0.230 0.000 1.137 473 R CA 2.206 58.211 56.100 -0.159 0.000 0.951 473 R CB -0.665 29.594 30.300 -0.068 0.000 0.851 473 R HN 0.555 nan 8.270 nan 0.000 0.434 474 E N 0.450 120.422 120.200 -0.380 0.000 2.152 474 E HA -0.039 4.311 4.350 0.000 0.000 0.192 474 E C 2.210 178.615 176.600 -0.326 0.000 0.983 474 E CA 0.841 56.934 56.400 -0.513 0.000 0.818 474 E CB -0.286 28.754 29.700 -1.100 0.000 0.758 474 E HN 0.390 nan 8.360 nan 0.000 0.467 475 L N 0.374 121.451 121.223 -0.243 0.000 2.017 475 L HA -0.153 4.187 4.340 0.000 0.000 0.208 475 L C 2.376 179.240 176.870 -0.010 0.000 1.073 475 L CA 1.702 56.526 54.840 -0.026 0.000 0.745 475 L CB -0.405 41.670 42.059 0.027 0.000 0.894 475 L HN 0.219 nan 8.230 nan 0.000 0.432 476 E N -0.400 119.708 120.200 -0.153 0.000 2.110 476 E HA -0.253 4.097 4.350 0.000 0.000 0.193 476 E C 2.268 178.743 176.600 -0.209 0.000 0.988 476 E CA 0.823 57.096 56.400 -0.210 0.000 0.804 476 E CB -0.107 29.480 29.700 -0.187 0.000 0.745 476 E HN 0.315 nan 8.360 nan 0.000 0.458 477 R N 1.043 121.420 120.500 -0.206 0.000 2.092 477 R HA -0.140 4.200 4.340 0.000 0.000 0.231 477 R C 1.988 178.080 176.300 -0.347 0.000 1.119 477 R CA 1.276 57.228 56.100 -0.247 0.000 0.970 477 R CB 0.050 30.215 30.300 -0.226 0.000 0.864 477 R HN 0.229 nan 8.270 nan 0.000 0.440 478 Q N -0.108 119.546 119.800 -0.242 0.000 2.488 478 Q HA -0.112 4.228 4.340 0.000 0.000 0.211 478 Q C 1.598 177.571 176.000 -0.044 0.000 0.967 478 Q CA 0.657 56.339 55.803 -0.202 0.000 0.926 478 Q CB 0.243 28.981 28.738 -0.000 0.000 0.992 478 Q HN 0.498 nan 8.270 nan 0.000 0.506 479 Q N -0.304 119.453 119.800 -0.071 0.000 2.437 479 Q HA -0.057 4.283 4.340 0.000 0.000 0.210 479 Q C 1.706 177.623 176.000 -0.138 0.000 0.972 479 Q CA 0.751 56.480 55.803 -0.123 0.000 0.903 479 Q CB 0.067 28.573 28.738 -0.386 0.000 0.967 479 Q HN 0.321 nan 8.270 nan 0.000 0.486 480 A N -0.412 122.246 122.820 -0.270 0.000 2.119 480 A HA -0.109 4.212 4.320 0.000 0.000 0.216 480 A C 0.865 178.420 177.584 -0.049 0.000 1.152 480 A CA 0.853 52.745 52.037 -0.240 0.000 0.708 480 A CB -0.040 18.722 19.000 -0.397 0.000 0.805 480 A HN 0.327 nan 8.150 nan 0.000 0.460 481 Y N -0.845 119.489 120.300 0.057 0.000 2.535 481 Y HA 0.250 4.801 4.550 0.000 0.000 0.264 481 Y C 0.336 176.280 175.900 0.074 0.000 1.087 481 Y CA -0.258 57.881 58.100 0.065 0.000 1.285 481 Y CB -0.103 38.376 38.460 0.032 0.000 1.200 481 Y HN 0.037 nan 8.280 nan 0.000 0.514 482 T N 0.935 115.645 114.554 0.260 0.000 2.921 482 T HA 0.231 4.582 4.350 0.000 0.000 0.297 482 T C -0.826 174.066 174.700 0.320 0.000 1.013 482 T CA -0.774 61.471 62.100 0.241 0.000 0.990 482 T CB 2.399 71.369 68.868 0.171 0.000 1.023 482 T HN -0.061 nan 8.240 nan 0.000 0.447 483 Q N 3.294 123.223 119.800 0.215 0.000 2.323 483 Q HA 0.539 4.879 4.340 0.000 0.000 0.257 483 Q C -1.152 175.009 176.000 0.268 0.000 1.022 483 Q CA -0.321 55.578 55.803 0.159 0.000 0.919 483 Q CB 0.042 28.828 28.738 0.081 0.000 1.220 483 Q HN 0.647 nan 8.270 nan 0.000 0.427 484 F N -0.409 119.509 119.950 -0.054 0.000 2.817 484 F HA 0.589 5.117 4.527 0.000 0.000 0.317 484 F C -1.548 174.172 175.800 -0.133 0.000 1.168 484 F CA -1.205 56.753 58.000 -0.070 0.000 0.911 484 F CB 0.832 39.796 39.000 -0.060 0.000 1.337 484 F HN 0.113 nan 8.300 nan 0.000 0.464 485 S N 0.949 116.515 115.700 -0.223 0.000 2.489 485 S HA 0.708 5.178 4.470 0.000 0.000 0.291 485 S C -0.951 173.202 174.600 -0.744 0.000 1.151 485 S CA -0.724 57.157 58.200 -0.532 0.000 1.082 485 S CB 1.675 64.584 63.200 -0.484 0.000 1.019 485 S HN 0.576 nan 8.310 nan 0.000 0.492 486 V N 4.294 123.800 119.914 -0.680 0.000 2.328 486 V HA 0.353 4.474 4.120 0.000 0.000 0.278 486 V C -1.015 174.873 176.094 -0.344 0.000 1.021 486 V CA -0.565 61.462 62.300 -0.456 0.000 0.838 486 V CB -0.168 31.461 31.823 -0.323 0.000 0.999 486 V HN 0.758 nan 8.190 nan 0.000 0.447 487 Y N 2.075 122.453 120.300 0.130 0.000 2.392 487 Y HA 0.527 5.077 4.550 0.000 0.000 0.323 487 Y C 1.165 177.232 175.900 0.280 0.000 1.291 487 Y CA -0.689 57.507 58.100 0.159 0.000 1.345 487 Y CB 0.830 39.377 38.460 0.145 0.000 1.320 487 Y HN 0.667 nan 8.280 nan 0.000 0.518 488 S N -0.315 115.607 115.700 0.371 0.000 2.645 488 S HA 0.046 4.516 4.470 0.000 0.000 0.266 488 S C 0.724 175.420 174.600 0.159 0.000 1.258 488 S CA -0.489 57.897 58.200 0.311 0.000 0.990 488 S CB 0.268 63.572 63.200 0.174 0.000 0.967 488 S HN 0.711 nan 8.310 nan 0.000 0.556 489 Y N 1.021 121.225 120.300 -0.160 0.000 2.145 489 Y HA -0.102 4.448 4.550 0.000 0.000 0.286 489 Y C 1.781 177.436 175.900 -0.409 0.000 1.145 489 Y CA 2.299 59.927 58.100 -0.788 0.000 1.148 489 Y CB -0.701 37.461 38.460 -0.497 0.000 0.981 489 Y HN 0.720 nan 8.280 nan 0.000 0.507 490 D N 0.122 120.392 120.400 -0.217 0.000 2.149 490 D HA -0.181 4.459 4.640 0.000 0.000 0.198 490 D C 2.255 178.419 176.300 -0.227 0.000 0.990 490 D CA 1.508 55.372 54.000 -0.227 0.000 0.839 490 D CB -0.530 40.235 40.800 -0.058 0.000 0.948 490 D HN 0.496 nan 8.370 nan 0.000 0.460 491 A N 0.817 123.554 122.820 -0.138 0.000 1.898 491 A HA 0.033 4.353 4.320 0.000 0.000 0.216 491 A C 2.298 179.781 177.584 -0.168 0.000 1.181 491 A CA 1.945 53.916 52.037 -0.110 0.000 0.620 491 A CB -0.610 18.386 19.000 -0.007 0.000 0.819 491 A HN 0.225 nan 8.150 nan 0.000 0.442 492 A N -0.277 122.428 122.820 -0.191 0.000 1.902 492 A HA -0.142 4.178 4.320 0.000 0.000 0.217 492 A C 2.185 179.610 177.584 -0.265 0.000 1.181 492 A CA 1.415 53.350 52.037 -0.171 0.000 0.623 492 A CB -0.441 18.468 19.000 -0.153 0.000 0.818 492 A HN 0.370 nan 8.150 nan 0.000 0.443 493 R N -0.119 120.106 120.500 -0.459 0.000 2.096 493 R HA -0.081 4.260 4.340 0.000 0.000 0.235 493 R C 1.999 178.164 176.300 -0.225 0.000 1.127 493 R CA 1.223 57.089 56.100 -0.389 0.000 0.968 493 R CB -0.569 29.409 30.300 -0.536 0.000 0.861 493 R HN 0.409 nan 8.270 nan 0.000 0.440 494 K N 1.076 121.355 120.400 -0.202 0.000 2.057 494 K HA -0.041 4.279 4.320 0.000 0.000 0.207 494 K C 2.190 178.721 176.600 -0.116 0.000 1.049 494 K CA 1.052 57.256 56.287 -0.138 0.000 0.931 494 K CB -0.311 32.114 32.500 -0.124 0.000 0.714 494 K HN 0.141 nan 8.250 nan 0.000 0.440 495 I N 0.874 121.368 120.570 -0.128 0.000 2.163 495 I HA -0.326 3.844 4.170 0.000 0.000 0.243 495 I C 2.303 178.378 176.117 -0.070 0.000 1.085 495 I CA 0.712 61.951 61.300 -0.101 0.000 1.347 495 I CB -0.269 37.668 38.000 -0.105 0.000 1.044 495 I HN 0.061 nan 8.210 nan 0.000 0.408 496 L N 0.818 121.996 121.223 -0.075 0.000 2.012 496 L HA -0.218 4.122 4.340 0.000 0.000 0.210 496 L C 2.618 179.459 176.870 -0.048 0.000 1.073 496 L CA 2.272 57.080 54.840 -0.053 0.000 0.748 496 L CB -1.051 40.968 42.059 -0.067 0.000 0.891 496 L HN 0.247 nan 8.230 nan 0.000 0.431 497 A N -1.042 121.738 122.820 -0.066 0.000 1.877 497 A HA -0.227 4.094 4.320 0.000 0.000 0.216 497 A C 2.021 179.582 177.584 -0.038 0.000 1.186 497 A CA 1.873 53.879 52.037 -0.052 0.000 0.620 497 A CB -0.767 18.194 19.000 -0.064 0.000 0.822 497 A HN 0.483 nan 8.150 nan 0.000 0.443 498 D N -0.395 119.979 120.400 -0.044 0.000 2.123 498 D HA -0.151 4.489 4.640 0.000 0.000 0.196 498 D C 2.118 178.405 176.300 -0.022 0.000 0.992 498 D CA 1.270 55.250 54.000 -0.034 0.000 0.833 498 D CB -0.383 40.392 40.800 -0.042 0.000 0.954 498 D HN 0.446 nan 8.370 nan 0.000 0.455 499 R N 0.344 120.832 120.500 -0.021 0.000 2.152 499 R HA -0.089 4.251 4.340 0.000 0.000 0.232 499 R C 1.937 178.235 176.300 -0.004 0.000 1.117 499 R CA 0.782 56.876 56.100 -0.010 0.000 0.981 499 R CB -0.039 30.257 30.300 -0.007 0.000 0.870 499 R HN -0.048 nan 8.270 nan 0.000 0.451 500 K N 0.961 121.358 120.400 -0.004 0.000 2.515 500 K HA -0.067 4.254 4.320 0.000 0.000 0.196 500 K C 0.507 177.110 176.600 0.004 0.000 1.038 500 K CA 0.753 57.042 56.287 0.004 0.000 0.967 500 K CB 0.093 32.595 32.500 0.004 0.000 0.780 500 K HN 0.205 nan 8.250 nan 0.000 0.483 501 R N 0.000 120.500 120.500 -0.000 0.000 2.786 501 R HA 0.000 4.340 4.340 0.000 0.000 0.208 501 R CA 0.000 56.101 56.100 0.002 0.000 0.921 501 R CB 0.000 30.300 30.300 0.001 0.000 0.687 501 R HN 0.000 nan 8.270 nan 0.000 0.535