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 2zj1_1_C DATA FIRST_RESID 11 DATA SEQUENCE LTPDVRNGID FKIADLSLAD FGRKELRIAE HEMPGLMSLR REYAEVQPLK DATA SEQUENCE GARISGSLHM TVQTAVLIET LTALGAEVRW ASCNIFSTQD HAAAAVVVGP DATA SEQUENCE HGTPDEPKGV PVFAWKGETL EEYWWAAEQM LTWPDPDKPA NMILDDGGDA DATA SEQUENCE TMLVLRGMQY EKAGVVPPAE EDDPAEWKVF LNLLRTRFET DKDKWTKIAE DATA SEQUENCE SVKGVTEETT TGVLRLYQFA AAGDLAFPAI NVNDSVTKSK FDNKYGTRHS DATA SEQUENCE LIDGINRGTD ALIGGKKVLI CGYGDVGKGC AEAMKGQGAR VSVTEIDPIN DATA SEQUENCE ALQAMMEGFD VVTVEEAIGD ADIVVTATGN KDIIMLEHIK AMKDHAILGN DATA SEQUENCE IGHFDNEIDM AGLERSGATR VNVKPQVDLW TFGDTGRSII VLSEGRLLNL DATA SEQUENCE GNATGHPSFV MSNSFANQTI AQIELWTKND EYDNEVYRLP KHLDEKVARI DATA SEQUENCE HVEALGGHLT KLTKEQAEYL GVDVEGPYKP DHYRY 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 11 L HA 0.000 nan 4.340 nan 0.000 0.249 11 L C 0.000 176.684 176.870 -0.311 0.000 1.165 11 L CA 0.000 54.506 54.840 -0.557 0.000 0.813 11 L CB 0.000 41.305 42.059 -1.256 0.000 0.961 12 T N 0.075 114.548 114.554 -0.136 0.000 2.881 12 T HA 0.650 4.995 4.350 -0.007 0.000 0.290 12 T C -2.882 171.964 174.700 0.242 0.000 1.000 12 T CA -1.938 60.245 62.100 0.139 0.000 0.978 12 T CB 1.941 70.836 68.868 0.044 0.000 0.997 12 T HN 0.193 nan 8.240 nan 0.000 0.443 13 P HA 0.262 nan 4.420 nan 0.000 0.268 13 P C -0.651 176.655 177.300 0.009 0.000 1.205 13 P CA -0.111 63.177 63.100 0.313 0.000 0.771 13 P CB 0.475 32.375 31.700 0.333 0.000 0.858 14 D N 0.650 120.906 120.400 -0.241 0.000 2.344 14 D HA 0.318 4.954 4.640 -0.007 0.000 0.244 14 D C -0.188 175.810 176.300 -0.504 0.000 1.134 14 D CA 0.051 53.768 54.000 -0.472 0.000 0.930 14 D CB 0.498 40.782 40.800 -0.860 0.000 1.175 14 D HN 0.004 nan 8.370 nan 0.000 0.437 15 V N 1.535 121.288 119.914 -0.269 0.000 2.623 15 V HA 0.501 4.617 4.120 -0.007 0.000 0.304 15 V C -0.186 175.962 176.094 0.091 0.000 1.054 15 V CA -0.823 61.448 62.300 -0.049 0.000 0.882 15 V CB 1.791 33.615 31.823 0.003 0.000 1.002 15 V HN 0.365 nan 8.190 nan 0.000 0.424 16 R N 3.289 123.960 120.500 0.284 0.000 2.515 16 R HA 0.426 4.762 4.340 -0.007 0.000 0.291 16 R C -0.100 176.290 176.300 0.149 0.000 1.046 16 R CA -0.781 55.452 56.100 0.221 0.000 0.914 16 R CB 1.351 31.818 30.300 0.279 0.000 1.191 16 R HN 0.801 nan 8.270 nan 0.000 0.435 17 N N 1.537 120.289 118.700 0.086 0.000 2.740 17 N HA -0.204 4.532 4.740 -0.007 0.000 0.248 17 N C 0.461 176.002 175.510 0.053 0.000 1.062 17 N CA 1.651 54.733 53.050 0.054 0.000 0.704 17 N CB -0.961 37.547 38.487 0.035 0.000 0.968 17 N HN 1.091 nan 8.380 nan 0.000 0.547 18 G N -1.450 107.388 108.800 0.063 0.000 2.162 18 G HA2 -0.294 3.662 3.960 -0.007 0.000 0.260 18 G HA3 -0.294 3.662 3.960 -0.007 0.000 0.260 18 G C 0.156 175.095 174.900 0.065 0.000 0.976 18 G CA 0.430 45.563 45.100 0.056 0.000 0.655 18 G HN 0.564 nan 8.290 nan 0.000 0.533 19 I N 2.240 122.870 120.570 0.100 0.000 2.354 19 I HA 0.341 4.506 4.170 -0.007 0.000 0.292 19 I C -0.276 175.986 176.117 0.242 0.000 0.989 19 I CA -1.010 60.367 61.300 0.128 0.000 1.188 19 I CB 1.340 39.384 38.000 0.074 0.000 1.342 19 I HN 0.231 nan 8.210 nan 0.000 0.457 20 D N 7.219 127.719 120.400 0.167 0.000 2.210 20 D HA 0.539 5.175 4.640 -0.007 0.000 0.249 20 D C -0.650 175.718 176.300 0.114 0.000 1.062 20 D CA -0.194 53.895 54.000 0.147 0.000 0.891 20 D CB 1.582 42.479 40.800 0.160 0.000 1.186 20 D HN 0.381 nan 8.370 nan 0.000 0.432 21 F N -1.657 118.184 119.950 -0.182 0.000 2.779 21 F HA 0.712 5.235 4.527 -0.007 0.000 0.316 21 F C -1.370 174.325 175.800 -0.175 0.000 1.164 21 F CA -1.349 56.320 58.000 -0.551 0.000 0.924 21 F CB 1.722 40.513 39.000 -0.349 0.000 1.348 21 F HN 0.242 nan 8.300 nan 0.000 0.467 22 K N 2.219 122.639 120.400 0.033 0.000 2.762 22 K HA 0.589 4.905 4.320 -0.007 0.000 0.272 22 K C -1.833 175.048 176.600 0.469 0.000 1.093 22 K CA -0.239 56.247 56.287 0.332 0.000 1.048 22 K CB 1.161 34.120 32.500 0.765 0.000 1.304 22 K HN 0.846 nan 8.250 nan 0.000 0.511 23 I N -0.417 120.366 120.570 0.355 0.000 3.042 23 I HA 0.736 4.901 4.170 -0.007 0.000 0.310 23 I C 0.845 177.067 176.117 0.174 0.000 1.117 23 I CA -1.025 60.486 61.300 0.351 0.000 1.003 23 I CB 2.203 40.359 38.000 0.260 0.000 1.228 23 I HN 0.379 nan 8.210 nan 0.000 0.443 24 A N 1.637 124.577 122.820 0.201 0.000 1.865 24 A HA -0.111 4.205 4.320 -0.007 0.000 0.217 24 A C 0.627 178.249 177.584 0.064 0.000 1.191 24 A CA 2.334 54.422 52.037 0.085 0.000 0.623 24 A CB -0.514 18.590 19.000 0.173 0.000 0.826 24 A HN 0.905 nan 8.150 nan 0.000 0.444 25 D N -2.885 117.577 120.400 0.104 0.000 2.548 25 D HA 0.296 4.932 4.640 -0.007 0.000 0.214 25 D C 0.065 176.413 176.300 0.081 0.000 1.345 25 D CA -0.584 53.468 54.000 0.087 0.000 0.945 25 D CB 0.612 41.461 40.800 0.081 0.000 1.499 25 D HN -0.098 nan 8.370 nan 0.000 0.579 26 L N 2.905 124.170 121.223 0.070 0.000 2.191 26 L HA -0.052 4.284 4.340 -0.007 0.000 0.212 26 L C 2.209 179.091 176.870 0.020 0.000 1.103 26 L CA 2.044 56.894 54.840 0.016 0.000 0.769 26 L CB -0.754 41.313 42.059 0.013 0.000 0.908 26 L HN 0.583 nan 8.230 nan 0.000 0.438 27 S N -2.006 113.721 115.700 0.045 0.000 2.555 27 S HA -0.071 4.394 4.470 -0.007 0.000 0.230 27 S C 1.700 176.347 174.600 0.077 0.000 0.978 27 S CA 0.440 58.670 58.200 0.049 0.000 0.934 27 S CB -0.560 62.668 63.200 0.047 0.000 0.766 27 S HN 0.465 nan 8.310 nan 0.000 0.533 28 L N 0.613 121.895 121.223 0.099 0.000 2.599 28 L HA 0.268 4.604 4.340 -0.007 0.000 0.230 28 L C 2.725 179.683 176.870 0.146 0.000 1.141 28 L CA 0.423 55.365 54.840 0.170 0.000 0.877 28 L CB -0.549 41.634 42.059 0.206 0.000 1.009 28 L HN 0.431 nan 8.230 nan 0.000 0.447 29 A N 0.304 123.162 122.820 0.063 0.000 1.908 29 A HA -0.248 4.067 4.320 -0.007 0.000 0.218 29 A C 1.936 179.541 177.584 0.035 0.000 1.181 29 A CA 2.015 54.057 52.037 0.008 0.000 0.627 29 A CB -0.349 18.633 19.000 -0.031 0.000 0.818 29 A HN 0.322 nan 8.150 nan 0.000 0.445 30 D N -1.112 119.336 120.400 0.080 0.000 2.084 30 D HA -0.140 4.496 4.640 -0.007 0.000 0.194 30 D C 1.658 178.063 176.300 0.176 0.000 0.990 30 D CA 1.430 55.489 54.000 0.099 0.000 0.826 30 D CB -0.490 40.368 40.800 0.097 0.000 0.971 30 D HN 0.420 nan 8.370 nan 0.000 0.453 31 F N 1.787 121.775 119.950 0.064 0.000 2.069 31 F HA -0.071 4.451 4.527 -0.007 0.000 0.298 31 F C 2.252 178.168 175.800 0.194 0.000 1.113 31 F CA 1.944 60.006 58.000 0.103 0.000 1.214 31 F CB -0.932 38.114 39.000 0.077 0.000 0.978 31 F HN -0.033 nan 8.300 nan 0.000 0.474 32 G N 0.100 108.874 108.800 -0.044 0.000 2.505 32 G HA2 -0.398 3.558 3.960 -0.007 0.000 0.220 32 G HA3 -0.398 3.558 3.960 -0.007 0.000 0.220 32 G C 1.796 176.594 174.900 -0.171 0.000 1.145 32 G CA 1.185 46.136 45.100 -0.248 0.000 0.761 32 G HN 0.361 nan 8.290 nan 0.000 0.571 33 R N 0.730 121.189 120.500 -0.068 0.000 2.115 33 R HA 0.105 4.441 4.340 -0.007 0.000 0.226 33 R C 2.413 178.705 176.300 -0.012 0.000 1.100 33 R CA 1.378 57.444 56.100 -0.056 0.000 0.980 33 R CB -0.364 29.913 30.300 -0.039 0.000 0.875 33 R HN 0.382 nan 8.270 nan 0.000 0.445 34 K N 0.075 120.502 120.400 0.045 0.000 2.025 34 K HA -0.078 4.238 4.320 -0.007 0.000 0.207 34 K C 1.923 178.562 176.600 0.064 0.000 1.049 34 K CA 1.645 57.981 56.287 0.083 0.000 0.933 34 K CB -0.048 32.548 32.500 0.159 0.000 0.714 34 K HN 0.256 nan 8.250 nan 0.000 0.438 35 E N 0.586 120.803 120.200 0.029 0.000 2.150 35 E HA -0.173 4.173 4.350 -0.007 0.000 0.193 35 E C 1.986 178.572 176.600 -0.024 0.000 0.985 35 E CA 0.797 57.203 56.400 0.010 0.000 0.814 35 E CB -0.013 29.667 29.700 -0.032 0.000 0.752 35 E HN 0.112 nan 8.360 nan 0.000 0.466 36 L N 0.793 121.971 121.223 -0.075 0.000 2.046 36 L HA -0.166 4.169 4.340 -0.007 0.000 0.208 36 L C 2.364 179.216 176.870 -0.030 0.000 1.077 36 L CA 1.576 56.369 54.840 -0.078 0.000 0.747 36 L CB -0.278 41.707 42.059 -0.123 0.000 0.896 36 L HN -0.041 nan 8.230 nan 0.000 0.432 37 R N -0.808 119.692 120.500 0.000 0.000 2.092 37 R HA -0.091 4.244 4.340 -0.007 0.000 0.231 37 R C 2.268 178.654 176.300 0.142 0.000 1.119 37 R CA 1.311 57.437 56.100 0.043 0.000 0.970 37 R CB -0.403 29.935 30.300 0.063 0.000 0.864 37 R HN 0.293 nan 8.270 nan 0.000 0.440 38 I N 0.444 121.095 120.570 0.135 0.000 2.226 38 I HA -0.275 3.890 4.170 -0.007 0.000 0.245 38 I C 2.516 178.730 176.117 0.162 0.000 1.100 38 I CA 1.333 62.735 61.300 0.169 0.000 1.374 38 I CB -0.341 37.725 38.000 0.110 0.000 1.057 38 I HN 0.204 nan 8.210 nan 0.000 0.413 39 A N 0.240 123.114 122.820 0.090 0.000 1.933 39 A HA -0.224 4.092 4.320 -0.007 0.000 0.218 39 A C 2.192 179.808 177.584 0.053 0.000 1.175 39 A CA 1.598 53.676 52.037 0.069 0.000 0.628 39 A CB -0.580 18.436 19.000 0.027 0.000 0.814 39 A HN 0.439 nan 8.150 nan 0.000 0.444 40 E N -1.018 119.185 120.200 0.004 0.000 2.118 40 E HA -0.247 4.099 4.350 -0.007 0.000 0.195 40 E C 1.722 178.258 176.600 -0.106 0.000 0.992 40 E CA 1.569 57.920 56.400 -0.081 0.000 0.804 40 E CB -0.270 29.331 29.700 -0.165 0.000 0.741 40 E HN 0.856 nan 8.360 nan 0.000 0.458 41 H N -0.165 118.928 119.070 0.037 0.000 2.495 41 H HA 0.015 4.566 4.556 -0.007 0.000 0.287 41 H C 1.391 176.781 175.328 0.103 0.000 1.033 41 H CA 0.779 56.861 56.048 0.056 0.000 1.307 41 H CB 0.356 30.148 29.762 0.051 0.000 1.401 41 H HN -0.005 nan 8.280 nan 0.000 0.555 42 E N 0.006 120.339 120.200 0.221 0.000 2.474 42 E HA 0.113 4.459 4.350 -0.007 0.000 0.195 42 E C -0.164 176.546 176.600 0.184 0.000 1.039 42 E CA 0.231 56.804 56.400 0.289 0.000 0.881 42 E CB 0.485 30.330 29.700 0.242 0.000 0.970 42 E HN 0.530 nan 8.360 nan 0.000 0.486 43 M N 1.374 121.007 119.600 0.055 0.000 2.746 43 M HA 0.195 4.671 4.480 -0.007 0.000 0.209 43 M C -1.964 174.285 176.300 -0.087 0.000 1.077 43 M CA -1.443 53.836 55.300 -0.036 0.000 0.695 43 M CB 1.519 34.120 32.600 0.002 0.000 1.416 43 M HN -0.239 nan 8.290 nan 0.000 0.459 44 P HA -0.038 nan 4.420 nan 0.000 0.226 44 P C 1.352 178.497 177.300 -0.260 0.000 1.153 44 P CA 1.123 64.100 63.100 -0.205 0.000 0.777 44 P CB 0.173 31.734 31.700 -0.231 0.000 0.794 45 G N 0.847 109.466 108.800 -0.302 0.000 2.414 45 G HA2 -0.186 3.770 3.960 -0.007 0.000 0.215 45 G HA3 -0.186 3.770 3.960 -0.007 0.000 0.215 45 G C 1.631 176.516 174.900 -0.024 0.000 1.188 45 G CA 0.423 45.448 45.100 -0.125 0.000 0.783 45 G HN 0.211 nan 8.290 nan 0.000 0.537 46 L N -0.002 121.219 121.223 -0.003 0.000 2.017 46 L HA -0.093 4.242 4.340 -0.007 0.000 0.208 46 L C 3.128 179.988 176.870 -0.015 0.000 1.073 46 L CA 0.866 55.710 54.840 0.006 0.000 0.745 46 L CB -0.364 41.705 42.059 0.016 0.000 0.894 46 L HN 0.148 nan 8.230 nan 0.000 0.432 47 M N -0.636 118.939 119.600 -0.041 0.000 2.086 47 M HA -0.186 4.290 4.480 -0.007 0.000 0.261 47 M C 2.647 178.930 176.300 -0.028 0.000 1.067 47 M CA 1.818 57.091 55.300 -0.046 0.000 1.116 47 M CB -1.535 31.022 32.600 -0.070 0.000 1.348 47 M HN 0.280 nan 8.290 nan 0.000 0.407 48 S N 0.611 116.288 115.700 -0.038 0.000 2.374 48 S HA -0.147 4.319 4.470 -0.007 0.000 0.227 48 S C 2.014 176.632 174.600 0.030 0.000 1.037 48 S CA 1.260 59.449 58.200 -0.019 0.000 1.024 48 S CB -0.235 62.940 63.200 -0.042 0.000 0.861 48 S HN 0.487 nan 8.310 nan 0.000 0.456 49 L N 0.502 121.760 121.223 0.059 0.000 2.109 49 L HA 0.020 4.356 4.340 -0.007 0.000 0.207 49 L C 2.981 179.945 176.870 0.156 0.000 1.086 49 L CA 1.092 56.023 54.840 0.151 0.000 0.760 49 L CB -0.423 41.710 42.059 0.123 0.000 0.910 49 L HN 0.262 nan 8.230 nan 0.000 0.437 50 R N -0.055 120.486 120.500 0.069 0.000 2.083 50 R HA -0.158 4.178 4.340 -0.007 0.000 0.237 50 R C 2.470 178.805 176.300 0.058 0.000 1.137 50 R CA 1.529 57.660 56.100 0.051 0.000 0.951 50 R CB -0.294 30.009 30.300 0.006 0.000 0.851 50 R HN 0.363 nan 8.270 nan 0.000 0.434 51 R N 0.314 120.834 120.500 0.034 0.000 2.066 51 R HA -0.126 4.210 4.340 -0.007 0.000 0.232 51 R C 2.316 178.620 176.300 0.007 0.000 1.131 51 R CA 1.267 57.376 56.100 0.015 0.000 0.955 51 R CB -0.330 29.969 30.300 -0.002 0.000 0.851 51 R HN 0.344 nan 8.270 nan 0.000 0.432 52 E N 0.127 120.328 120.200 0.002 0.000 2.085 52 E HA -0.208 4.138 4.350 -0.007 0.000 0.194 52 E C 0.668 177.153 176.600 -0.192 0.000 0.994 52 E CA 1.376 57.710 56.400 -0.110 0.000 0.801 52 E CB 0.107 29.721 29.700 -0.142 0.000 0.743 52 E HN 0.393 nan 8.360 nan 0.000 0.453 53 Y N -1.228 119.076 120.300 0.007 0.000 2.507 53 Y HA 0.339 4.885 4.550 -0.007 0.000 0.254 53 Y C 1.562 177.468 175.900 0.010 0.000 1.171 53 Y CA 0.174 58.282 58.100 0.013 0.000 1.238 53 Y CB 0.549 39.020 38.460 0.017 0.000 1.148 53 Y HN 0.110 nan 8.280 nan 0.000 0.525 54 A N 0.134 123.020 122.820 0.110 0.000 1.933 54 A HA -0.198 4.118 4.320 -0.007 0.000 0.218 54 A C 2.063 179.682 177.584 0.057 0.000 1.175 54 A CA 1.997 54.076 52.037 0.070 0.000 0.628 54 A CB -0.188 18.836 19.000 0.039 0.000 0.814 54 A HN 0.467 nan 8.150 nan 0.000 0.444 55 E N -0.630 119.596 120.200 0.044 0.000 2.086 55 E HA -0.036 4.310 4.350 -0.007 0.000 0.190 55 E C 2.006 178.636 176.600 0.051 0.000 0.975 55 E CA 0.831 57.251 56.400 0.034 0.000 0.813 55 E CB -0.073 29.636 29.700 0.015 0.000 0.768 55 E HN 0.358 nan 8.360 nan 0.000 0.457 56 V N 1.280 121.235 119.914 0.069 0.000 2.380 56 V HA -0.267 3.849 4.120 -0.007 0.000 0.251 56 V C 0.626 176.792 176.094 0.119 0.000 1.063 56 V CA 1.208 63.570 62.300 0.103 0.000 1.055 56 V CB -0.560 31.361 31.823 0.163 0.000 0.657 56 V HN 0.416 nan 8.190 nan 0.000 0.455 57 Q N -1.557 118.317 119.800 0.123 0.000 2.447 57 Q HA -0.207 4.129 4.340 -0.007 0.000 0.348 57 Q C -1.350 174.716 176.000 0.109 0.000 1.421 57 Q CA 1.077 56.938 55.803 0.097 0.000 0.978 57 Q CB -1.491 27.287 28.738 0.067 0.000 1.191 57 Q HN 0.548 nan 8.270 nan 0.000 0.371 58 P HA -0.113 nan 4.420 nan 0.000 0.226 58 P C 1.028 178.424 177.300 0.160 0.000 1.153 58 P CA 0.911 64.091 63.100 0.132 0.000 0.777 58 P CB 0.195 31.922 31.700 0.044 0.000 0.794 59 L N -1.162 120.090 121.223 0.049 0.000 2.700 59 L HA 0.220 4.556 4.340 -0.007 0.000 0.234 59 L C 1.207 178.021 176.870 -0.094 0.000 1.156 59 L CA -0.432 54.362 54.840 -0.078 0.000 0.946 59 L CB -0.223 41.715 42.059 -0.202 0.000 1.216 59 L HN -0.127 nan 8.230 nan 0.000 0.493 60 K N 1.291 121.726 120.400 0.058 0.000 2.491 60 K HA 0.094 4.410 4.320 -0.007 0.000 0.279 60 K C 1.156 177.840 176.600 0.140 0.000 1.026 60 K CA 1.173 57.499 56.287 0.066 0.000 1.070 60 K CB 0.346 32.900 32.500 0.090 0.000 0.887 60 K HN 0.310 nan 8.250 nan 0.000 0.481 61 G N 2.104 110.925 108.800 0.035 0.000 2.234 61 G HA2 -0.278 3.678 3.960 -0.007 0.000 0.235 61 G HA3 -0.278 3.678 3.960 -0.007 0.000 0.235 61 G C 0.064 174.859 174.900 -0.174 0.000 0.997 61 G CA 0.046 45.202 45.100 0.093 0.000 0.623 61 G HN 0.913 nan 8.290 nan 0.000 0.514 62 A N 0.522 122.933 122.820 -0.681 0.000 2.401 62 A HA 0.729 5.045 4.320 -0.007 0.000 0.259 62 A C 0.601 177.779 177.584 -0.676 0.000 1.103 62 A CA 0.174 51.464 52.037 -1.245 0.000 0.789 62 A CB 0.253 18.292 19.000 -1.602 0.000 1.035 62 A HN 0.487 nan 8.150 nan 0.000 0.491 63 R N 2.519 122.581 120.500 -0.731 0.000 2.352 63 R HA 0.384 4.720 4.340 -0.007 0.000 0.304 63 R C -1.367 174.610 176.300 -0.538 0.000 1.104 63 R CA -0.108 55.482 56.100 -0.849 0.000 0.991 63 R CB 1.069 30.410 30.300 -1.599 0.000 1.140 63 R HN 0.695 nan 8.270 nan 0.000 0.540 64 I N 1.512 122.046 120.570 -0.060 0.000 2.315 64 I HA 0.173 4.339 4.170 -0.007 0.000 0.291 64 I C 0.203 176.453 176.117 0.221 0.000 1.006 64 I CA -0.275 61.024 61.300 -0.002 0.000 1.265 64 I CB 1.876 39.852 38.000 -0.039 0.000 1.387 64 I HN 0.354 nan 8.210 nan 0.000 0.475 65 S N 4.706 120.466 115.700 0.100 0.000 2.404 65 S HA 0.453 4.919 4.470 -0.007 0.000 0.309 65 S C 0.319 174.734 174.600 -0.308 0.000 1.076 65 S CA -0.609 57.603 58.200 0.020 0.000 1.095 65 S CB 0.910 64.176 63.200 0.109 0.000 0.972 65 S HN 0.805 nan 8.310 nan 0.000 0.484 66 G N 1.522 109.895 108.800 -0.712 0.000 2.335 66 G HA2 0.467 4.423 3.960 -0.007 0.000 0.316 66 G HA3 0.467 4.423 3.960 -0.007 0.000 0.316 66 G C -0.562 173.489 174.900 -1.415 0.000 1.129 66 G CA -0.451 43.789 45.100 -1.432 0.000 0.899 66 G HN 0.540 nan 8.290 nan 0.000 0.448 67 S N 2.509 117.723 115.700 -0.810 0.000 2.528 67 S HA 0.658 5.124 4.470 -0.007 0.000 0.303 67 S C -0.671 173.725 174.600 -0.339 0.000 1.123 67 S CA -0.622 57.264 58.200 -0.524 0.000 1.138 67 S CB -0.245 62.773 63.200 -0.304 0.000 0.984 67 S HN 0.553 nan 8.310 nan 0.000 0.474 68 L N 5.162 126.263 121.223 -0.203 0.000 2.641 68 L HA 0.353 4.689 4.340 -0.007 0.000 0.261 68 L C -0.744 176.262 176.870 0.226 0.000 0.926 68 L CA -0.779 54.087 54.840 0.043 0.000 0.917 68 L CB 1.278 43.508 42.059 0.285 0.000 1.361 68 L HN 0.701 nan 8.230 nan 0.000 0.417 69 H N 4.337 123.546 119.070 0.231 0.000 3.150 69 H HA -0.167 4.384 4.556 -0.007 0.000 0.250 69 H C 0.283 175.728 175.328 0.194 0.000 0.796 69 H CA 0.369 56.528 56.048 0.185 0.000 1.449 69 H CB 0.159 30.002 29.762 0.136 0.000 1.353 69 H HN 0.426 nan 8.280 nan 0.000 0.499 70 M N 4.673 124.426 119.600 0.255 0.000 3.042 70 M HA 0.028 4.504 4.480 -0.007 0.000 0.283 70 M C 0.025 176.365 176.300 0.066 0.000 1.473 70 M CA -0.158 55.221 55.300 0.132 0.000 1.583 70 M CB -0.723 31.956 32.600 0.130 0.000 1.221 70 M HN 0.644 nan 8.290 nan 0.000 0.518 71 T N -0.955 113.629 114.554 0.050 0.000 2.938 71 T HA 0.503 4.849 4.350 -0.007 0.000 0.285 71 T C 1.104 175.762 174.700 -0.069 0.000 1.028 71 T CA -0.981 61.132 62.100 0.023 0.000 1.005 71 T CB 0.905 69.825 68.868 0.086 0.000 1.157 71 T HN 0.117 nan 8.240 nan 0.000 0.550 72 V N 1.322 121.176 119.914 -0.100 0.000 2.324 72 V HA -0.217 3.899 4.120 -0.007 0.000 0.250 72 V C 2.888 178.945 176.094 -0.062 0.000 1.060 72 V CA 2.113 64.329 62.300 -0.140 0.000 1.042 72 V CB -1.141 30.614 31.823 -0.113 0.000 0.650 72 V HN 0.810 nan 8.190 nan 0.000 0.450 73 Q N -0.280 119.540 119.800 0.034 0.000 2.050 73 Q HA -0.161 4.174 4.340 -0.007 0.000 0.202 73 Q C 2.366 178.489 176.000 0.205 0.000 0.980 73 Q CA 2.369 58.261 55.803 0.148 0.000 0.840 73 Q CB -0.982 27.877 28.738 0.201 0.000 0.898 73 Q HN 0.594 nan 8.270 nan 0.000 0.424 74 T N 0.565 115.206 114.554 0.146 0.000 2.788 74 T HA -0.120 4.225 4.350 -0.007 0.000 0.268 74 T C 1.811 176.252 174.700 -0.430 0.000 1.044 74 T CA 1.091 63.066 62.100 -0.209 0.000 1.139 74 T CB -0.436 68.350 68.868 -0.137 0.000 0.867 74 T HN 0.424 nan 8.240 nan 0.000 0.454 75 A N 1.027 123.657 122.820 -0.316 0.000 1.917 75 A HA -0.107 4.209 4.320 -0.007 0.000 0.219 75 A C 2.529 179.943 177.584 -0.284 0.000 1.182 75 A CA 1.651 53.484 52.037 -0.339 0.000 0.633 75 A CB -1.018 17.823 19.000 -0.266 0.000 0.819 75 A HN 0.389 nan 8.150 nan 0.000 0.448 76 V N -0.339 119.465 119.914 -0.183 0.000 2.515 76 V HA -0.186 3.930 4.120 -0.007 0.000 0.250 76 V C 2.456 178.456 176.094 -0.156 0.000 1.058 76 V CA 1.731 63.952 62.300 -0.132 0.000 1.064 76 V CB -0.754 31.037 31.823 -0.053 0.000 0.675 76 V HN 0.628 nan 8.190 nan 0.000 0.461 77 L N 0.033 121.122 121.223 -0.223 0.000 2.056 77 L HA -0.070 4.266 4.340 -0.007 0.000 0.207 77 L C 2.163 178.817 176.870 -0.361 0.000 1.078 77 L CA 1.806 56.459 54.840 -0.311 0.000 0.749 77 L CB -0.429 41.239 42.059 -0.652 0.000 0.901 77 L HN 0.187 nan 8.230 nan 0.000 0.433 78 I N -0.070 120.191 120.570 -0.515 0.000 2.142 78 I HA -0.285 3.881 4.170 -0.007 0.000 0.240 78 I C 2.170 178.115 176.117 -0.287 0.000 1.078 78 I CA 1.711 62.700 61.300 -0.519 0.000 1.343 78 I CB -0.427 37.137 38.000 -0.727 0.000 1.046 78 I HN 0.343 nan 8.210 nan 0.000 0.405 79 E N -0.117 119.932 120.200 -0.251 0.000 2.516 79 E HA -0.105 4.241 4.350 -0.007 0.000 0.199 79 E C 1.817 178.339 176.600 -0.130 0.000 1.069 79 E CA 0.818 57.114 56.400 -0.173 0.000 0.876 79 E CB -0.050 29.548 29.700 -0.170 0.000 0.843 79 E HN 0.495 nan 8.360 nan 0.000 0.530 80 T N 1.119 115.591 114.554 -0.136 0.000 2.852 80 T HA -0.004 4.342 4.350 -0.007 0.000 0.256 80 T C 1.931 176.577 174.700 -0.089 0.000 1.038 80 T CA 0.439 62.482 62.100 -0.095 0.000 1.141 80 T CB -0.029 68.790 68.868 -0.082 0.000 0.869 80 T HN 0.094 nan 8.240 nan 0.000 0.439 81 L N 1.482 122.639 121.223 -0.109 0.000 2.042 81 L HA -0.144 4.192 4.340 -0.007 0.000 0.210 81 L C 3.081 179.904 176.870 -0.079 0.000 1.076 81 L CA 1.770 56.553 54.840 -0.094 0.000 0.749 81 L CB -1.267 40.747 42.059 -0.075 0.000 0.893 81 L HN 0.467 nan 8.230 nan 0.000 0.432 82 T N -2.601 111.907 114.554 -0.076 0.000 2.812 82 T HA -0.076 4.270 4.350 -0.007 0.000 0.264 82 T C 1.997 176.672 174.700 -0.042 0.000 1.042 82 T CA 0.803 62.870 62.100 -0.054 0.000 1.140 82 T CB -0.418 68.416 68.868 -0.057 0.000 0.870 82 T HN 0.284 nan 8.240 nan 0.000 0.445 83 A N 1.549 124.341 122.820 -0.046 0.000 2.032 83 A HA 0.134 4.450 4.320 -0.007 0.000 0.221 83 A C 2.257 179.836 177.584 -0.008 0.000 1.165 83 A CA 1.251 53.274 52.037 -0.024 0.000 0.645 83 A CB -0.869 18.116 19.000 -0.027 0.000 0.807 83 A HN 0.616 nan 8.150 nan 0.000 0.453 84 L N -1.815 119.395 121.223 -0.023 0.000 2.628 84 L HA 0.264 4.599 4.340 -0.007 0.000 0.229 84 L C 1.534 178.393 176.870 -0.018 0.000 1.137 84 L CA 0.525 55.357 54.840 -0.013 0.000 0.909 84 L CB -0.081 41.946 42.059 -0.053 0.000 1.137 84 L HN 0.589 nan 8.230 nan 0.000 0.470 85 G N -0.139 108.647 108.800 -0.024 0.000 2.184 85 G HA2 -0.198 3.757 3.960 -0.007 0.000 0.206 85 G HA3 -0.198 3.757 3.960 -0.007 0.000 0.206 85 G C 0.347 175.211 174.900 -0.059 0.000 0.995 85 G CA -0.097 44.990 45.100 -0.022 0.000 0.651 85 G HN 0.430 nan 8.290 nan 0.000 0.511 86 A N 0.056 122.821 122.820 -0.092 0.000 2.304 86 A HA 0.727 5.042 4.320 -0.007 0.000 0.271 86 A C 0.275 177.834 177.584 -0.042 0.000 1.091 86 A CA 0.002 51.960 52.037 -0.132 0.000 0.812 86 A CB 0.469 19.363 19.000 -0.177 0.000 1.056 86 A HN 0.462 nan 8.150 nan 0.000 0.489 87 E N -0.400 119.795 120.200 -0.008 0.000 2.242 87 E HA 0.493 4.839 4.350 -0.007 0.000 0.275 87 E C -0.542 176.243 176.600 0.307 0.000 1.002 87 E CA -0.715 55.786 56.400 0.169 0.000 0.841 87 E CB 1.804 31.681 29.700 0.295 0.000 1.109 87 E HN 0.618 nan 8.360 nan 0.000 0.394 88 V N -0.356 119.747 119.914 0.314 0.000 2.962 88 V HA 0.678 4.794 4.120 -0.007 0.000 0.313 88 V C -0.818 175.363 176.094 0.145 0.000 1.099 88 V CA -1.064 61.438 62.300 0.336 0.000 0.971 88 V CB 1.987 33.986 31.823 0.292 0.000 1.028 88 V HN 0.608 nan 8.190 nan 0.000 0.430 89 R N 2.988 123.558 120.500 0.115 0.000 2.561 89 R HA 0.538 4.873 4.340 -0.007 0.000 0.297 89 R C -1.660 174.716 176.300 0.126 0.000 0.969 89 R CA -0.441 55.623 56.100 -0.060 0.000 0.879 89 R CB 2.293 32.303 30.300 -0.483 0.000 1.178 89 R HN 0.872 nan 8.270 nan 0.000 0.445 90 W N 1.781 123.072 121.300 -0.016 0.000 2.819 90 W HA 0.689 5.344 4.660 -0.007 0.000 0.337 90 W C -1.329 175.219 176.519 0.048 0.000 1.077 90 W CA -0.443 56.893 57.345 -0.014 0.000 1.226 90 W CB 2.279 31.700 29.460 -0.066 0.000 1.419 90 W HN 0.647 nan 8.180 nan 0.000 0.502 91 A N 2.506 125.261 122.820 -0.108 0.000 2.498 91 A HA 0.547 4.863 4.320 -0.007 0.000 0.298 91 A C -0.803 176.747 177.584 -0.057 0.000 1.075 91 A CA -0.472 51.543 52.037 -0.036 0.000 0.714 91 A CB 1.881 20.761 19.000 -0.201 0.000 1.299 91 A HN 0.393 nan 8.150 nan 0.000 0.407 92 S N -0.636 115.080 115.700 0.027 0.000 2.585 92 S HA 0.247 4.713 4.470 -0.007 0.000 0.273 92 S C 1.033 175.621 174.600 -0.019 0.000 1.339 92 S CA 0.079 58.307 58.200 0.048 0.000 1.028 92 S CB 0.211 63.472 63.200 0.102 0.000 0.906 92 S HN 1.672 nan 8.310 nan 0.000 0.528 93 C N 3.502 122.763 119.300 -0.066 0.000 2.688 93 C HA 0.535 4.990 4.460 -0.007 0.000 0.297 93 C C 0.340 175.348 174.990 0.029 0.000 1.308 93 C CA -0.947 58.078 59.018 0.011 0.000 1.726 93 C CB -2.039 25.606 27.740 -0.159 0.000 1.982 93 C HN 0.728 nan 8.230 nan 0.000 0.604 94 N N 0.798 119.539 118.700 0.069 0.000 2.367 94 N HA 0.289 5.025 4.740 -0.007 0.000 0.278 94 N C 0.615 176.062 175.510 -0.105 0.000 1.117 94 N CA -0.356 52.637 53.050 -0.094 0.000 0.867 94 N CB 1.638 40.171 38.487 0.077 0.000 1.649 94 N HN 0.370 nan 8.380 nan 0.000 0.479 95 I N -0.853 119.497 120.570 -0.366 0.000 2.567 95 I HA -0.005 4.160 4.170 -0.007 0.000 0.257 95 I C 0.186 176.133 176.117 -0.284 0.000 1.184 95 I CA 1.266 62.318 61.300 -0.414 0.000 1.451 95 I CB -0.225 37.367 38.000 -0.681 0.000 1.089 95 I HN 0.216 nan 8.210 nan 0.000 0.441 96 F N 1.130 121.080 119.950 -0.000 0.000 2.682 96 F HA 0.226 4.749 4.527 -0.007 0.000 0.308 96 F C 2.304 178.133 175.800 0.048 0.000 1.093 96 F CA -0.098 57.919 58.000 0.029 0.000 1.244 96 F CB -0.169 38.845 39.000 0.023 0.000 1.052 96 F HN 0.155 nan 8.300 nan 0.000 0.573 97 S N -2.166 113.667 115.700 0.222 0.000 2.517 97 S HA 0.070 4.536 4.470 -0.007 0.000 0.214 97 S C 0.914 175.618 174.600 0.173 0.000 0.991 97 S CA -0.043 58.262 58.200 0.175 0.000 0.906 97 S CB -0.716 62.599 63.200 0.191 0.000 0.789 97 S HN 0.042 nan 8.310 nan 0.000 0.513 98 T N 3.321 117.980 114.554 0.176 0.000 2.934 98 T HA 0.129 4.475 4.350 -0.007 0.000 0.306 98 T C -0.311 174.487 174.700 0.163 0.000 1.042 98 T CA 0.450 62.647 62.100 0.161 0.000 1.145 98 T CB 0.484 69.442 68.868 0.151 0.000 0.982 98 T HN 0.434 nan 8.240 nan 0.000 0.544 99 Q N 2.241 122.122 119.800 0.135 0.000 2.340 99 Q HA 0.183 4.519 4.340 -0.007 0.000 0.259 99 Q C 0.457 176.558 176.000 0.169 0.000 0.964 99 Q CA -0.635 55.271 55.803 0.171 0.000 0.900 99 Q CB 1.166 29.982 28.738 0.130 0.000 1.228 99 Q HN 0.532 nan 8.270 nan 0.000 0.449 100 D N 1.082 121.633 120.400 0.252 0.000 2.178 100 D HA -0.177 4.458 4.640 -0.007 0.000 0.202 100 D C 1.663 178.070 176.300 0.179 0.000 0.974 100 D CA 1.198 55.330 54.000 0.219 0.000 0.841 100 D CB 0.207 41.148 40.800 0.235 0.000 0.953 100 D HN 0.674 nan 8.370 nan 0.000 0.478 101 H N 0.456 119.531 119.070 0.009 0.000 2.423 101 H HA 0.163 4.715 4.556 -0.007 0.000 0.297 101 H C 1.785 177.032 175.328 -0.136 0.000 1.075 101 H CA 1.308 57.312 56.048 -0.074 0.000 1.342 101 H CB -0.538 29.094 29.762 -0.217 0.000 1.395 101 H HN 0.032 nan 8.280 nan 0.000 0.530 102 A N 1.864 124.300 122.820 -0.640 0.000 1.898 102 A HA 0.113 4.428 4.320 -0.007 0.000 0.216 102 A C 2.812 180.250 177.584 -0.243 0.000 1.181 102 A CA 1.781 53.534 52.037 -0.473 0.000 0.620 102 A CB -1.037 17.707 19.000 -0.426 0.000 0.819 102 A HN 0.598 nan 8.150 nan 0.000 0.442 103 A N 0.102 122.843 122.820 -0.132 0.000 1.917 103 A HA 0.052 4.368 4.320 -0.007 0.000 0.219 103 A C 2.493 180.016 177.584 -0.102 0.000 1.182 103 A CA 2.377 54.372 52.037 -0.070 0.000 0.633 103 A CB -1.031 17.997 19.000 0.047 0.000 0.819 103 A HN 1.092 nan 8.150 nan 0.000 0.448 104 A N -0.563 122.209 122.820 -0.080 0.000 1.930 104 A HA 0.246 4.562 4.320 -0.007 0.000 0.217 104 A C 2.448 179.946 177.584 -0.144 0.000 1.175 104 A CA 1.859 53.838 52.037 -0.098 0.000 0.627 104 A CB -0.837 18.149 19.000 -0.023 0.000 0.815 104 A HN 1.053 nan 8.150 nan 0.000 0.443 105 A N -0.683 122.045 122.820 -0.155 0.000 1.968 105 A HA 0.095 4.411 4.320 -0.007 0.000 0.217 105 A C 2.154 179.623 177.584 -0.191 0.000 1.169 105 A CA 1.544 53.482 52.037 -0.165 0.000 0.638 105 A CB -0.643 18.246 19.000 -0.186 0.000 0.812 105 A HN 0.328 nan 8.150 nan 0.000 0.446 106 V N -0.493 119.294 119.914 -0.211 0.000 2.453 106 V HA -0.176 3.940 4.120 -0.007 0.000 0.247 106 V C 2.550 178.509 176.094 -0.224 0.000 1.048 106 V CA 1.790 63.955 62.300 -0.226 0.000 1.049 106 V CB -0.468 31.201 31.823 -0.256 0.000 0.672 106 V HN 0.366 nan 8.190 nan 0.000 0.457 107 V N -0.407 119.355 119.914 -0.253 0.000 2.307 107 V HA -0.193 3.923 4.120 -0.007 0.000 0.245 107 V C 2.408 178.318 176.094 -0.307 0.000 1.045 107 V CA 1.854 63.949 62.300 -0.343 0.000 1.024 107 V CB -0.345 31.146 31.823 -0.554 0.000 0.651 107 V HN 0.389 nan 8.190 nan 0.000 0.449 108 V N -0.318 119.442 119.914 -0.257 0.000 2.427 108 V HA 0.144 4.260 4.120 -0.007 0.000 0.248 108 V C 1.302 177.306 176.094 -0.149 0.000 1.051 108 V CA 1.318 63.505 62.300 -0.189 0.000 1.048 108 V CB -1.262 30.475 31.823 -0.143 0.000 0.666 108 V HN 0.840 nan 8.190 nan 0.000 0.456 109 G N 0.081 108.782 108.800 -0.164 0.000 2.795 109 G HA2 -0.152 3.803 3.960 -0.007 0.000 0.664 109 G HA3 -0.152 3.803 3.960 -0.007 0.000 0.664 109 G C -1.559 173.222 174.900 -0.198 0.000 1.381 109 G CA -0.114 44.885 45.100 -0.168 0.000 0.853 109 G HN 0.237 nan 8.290 nan 0.000 0.545 110 P HA 0.000 nan 4.420 nan 0.000 0.233 110 P C 0.652 177.637 177.300 -0.525 0.000 1.167 110 P CA 1.539 64.367 63.100 -0.453 0.000 0.770 110 P CB 0.064 31.385 31.700 -0.632 0.000 0.837 111 H N -2.207 116.837 119.070 -0.042 0.000 3.360 111 H HA 0.313 4.865 4.556 -0.007 0.000 0.262 111 H C 1.332 176.641 175.328 -0.032 0.000 1.149 111 H CA 0.005 56.034 56.048 -0.031 0.000 1.181 111 H CB 0.122 29.868 29.762 -0.026 0.000 1.564 111 H HN 0.063 nan 8.280 nan 0.000 0.565 112 G N 1.079 109.896 108.800 0.028 0.000 2.621 112 G HA2 0.362 4.318 3.960 -0.007 0.000 0.271 112 G HA3 0.362 4.318 3.960 -0.007 0.000 0.271 112 G C 0.193 175.087 174.900 -0.011 0.000 1.236 112 G CA 0.195 45.293 45.100 -0.002 0.000 0.958 112 G HN 0.265 nan 8.290 nan 0.000 0.512 113 T N -2.953 111.590 114.554 -0.019 0.000 2.916 113 T HA 0.549 4.894 4.350 -0.007 0.000 0.292 113 T C -2.005 172.674 174.700 -0.033 0.000 1.064 113 T CA -1.577 60.513 62.100 -0.016 0.000 1.011 113 T CB 2.326 71.194 68.868 -0.000 0.000 1.152 113 T HN 0.126 nan 8.240 nan 0.000 0.510 114 P HA -0.097 nan 4.420 nan 0.000 0.217 114 P C 0.910 178.203 177.300 -0.012 0.000 1.148 114 P CA 1.198 64.281 63.100 -0.028 0.000 0.834 114 P CB 0.084 31.782 31.700 -0.002 0.000 0.783 115 D N -0.852 119.549 120.400 0.003 0.000 2.213 115 D HA -0.049 4.586 4.640 -0.007 0.000 0.205 115 D C 0.718 177.029 176.300 0.017 0.000 0.961 115 D CA 0.847 54.858 54.000 0.018 0.000 0.853 115 D CB 0.098 40.910 40.800 0.020 0.000 0.967 115 D HN 0.467 nan 8.370 nan 0.000 0.496 116 E N 1.505 121.707 120.200 0.003 0.000 2.795 116 E HA 0.288 4.634 4.350 -0.007 0.000 0.226 116 E C -2.750 173.837 176.600 -0.022 0.000 1.088 116 E CA -1.900 54.500 56.400 0.001 0.000 0.812 116 E CB 1.320 31.025 29.700 0.008 0.000 1.328 116 E HN -0.100 nan 8.360 nan 0.000 0.410 117 P HA 0.032 nan 4.420 nan 0.000 0.271 117 P C -0.546 176.709 177.300 -0.076 0.000 1.216 117 P CA -0.330 62.708 63.100 -0.105 0.000 0.771 117 P CB 1.019 32.588 31.700 -0.217 0.000 0.864 118 K N 1.794 122.151 120.400 -0.072 0.000 2.758 118 K HA 0.302 4.617 4.320 -0.007 0.000 0.208 118 K C 1.049 177.606 176.600 -0.072 0.000 1.091 118 K CA -0.388 55.871 56.287 -0.046 0.000 1.059 118 K CB 0.939 33.437 32.500 -0.003 0.000 0.801 118 K HN 0.515 nan 8.250 nan 0.000 0.470 119 G N 0.896 109.626 108.800 -0.116 0.000 3.022 119 G HA2 0.460 4.415 3.960 -0.007 0.000 0.157 119 G HA3 0.460 4.415 3.960 -0.007 0.000 0.157 119 G C -0.243 174.588 174.900 -0.115 0.000 1.468 119 G CA -0.160 44.860 45.100 -0.134 0.000 1.058 119 G HN 0.072 nan 8.290 nan 0.000 0.581 120 V N -3.447 116.383 119.914 -0.139 0.000 3.078 120 V HA 0.704 4.820 4.120 -0.007 0.000 0.311 120 V C -2.981 173.031 176.094 -0.137 0.000 1.138 120 V CA -2.596 59.640 62.300 -0.106 0.000 1.007 120 V CB 1.873 33.650 31.823 -0.078 0.000 1.045 120 V HN 0.405 nan 8.190 nan 0.000 0.432 121 P HA 0.308 nan 4.420 nan 0.000 0.262 121 P C -0.815 176.327 177.300 -0.263 0.000 1.199 121 P CA 0.315 63.286 63.100 -0.214 0.000 0.763 121 P CB 0.673 32.301 31.700 -0.120 0.000 0.790 122 V N 5.279 124.932 119.914 -0.435 0.000 2.588 122 V HA 0.415 4.531 4.120 -0.007 0.000 0.304 122 V C -0.516 175.280 176.094 -0.497 0.000 1.042 122 V CA -0.361 61.777 62.300 -0.270 0.000 0.877 122 V CB 1.489 33.259 31.823 -0.088 0.000 0.996 122 V HN 0.286 nan 8.190 nan 0.000 0.425 123 F N 3.449 123.491 119.950 0.155 0.000 2.451 123 F HA 0.836 5.359 4.527 -0.007 0.000 0.367 123 F C 0.377 176.270 175.800 0.155 0.000 1.100 123 F CA -0.351 57.767 58.000 0.197 0.000 1.171 123 F CB 1.500 40.494 39.000 -0.011 0.000 1.405 123 F HN 0.626 nan 8.300 nan 0.000 0.482 124 A N 2.691 125.742 122.820 0.384 0.000 2.573 124 A HA 0.703 5.018 4.320 -0.007 0.000 0.299 124 A C -2.008 175.817 177.584 0.402 0.000 1.060 124 A CA -0.855 51.281 52.037 0.164 0.000 0.736 124 A CB 0.501 19.581 19.000 0.132 0.000 1.280 124 A HN 0.724 nan 8.150 nan 0.000 0.401 125 W N 1.043 122.451 121.300 0.179 0.000 3.118 125 W HA 0.756 5.412 4.660 -0.007 0.000 0.328 125 W C -0.600 176.027 176.519 0.180 0.000 1.239 125 W CA -0.951 56.494 57.345 0.165 0.000 1.176 125 W CB 1.093 30.648 29.460 0.158 0.000 1.433 125 W HN 0.732 nan 8.180 nan 0.000 0.562 126 K N 1.424 122.032 120.400 0.347 0.000 2.412 126 K HA 0.420 4.736 4.320 -0.007 0.000 0.281 126 K C 0.865 177.688 176.600 0.371 0.000 1.027 126 K CA 1.072 57.535 56.287 0.292 0.000 0.989 126 K CB 0.285 32.945 32.500 0.267 0.000 0.935 126 K HN 1.283 nan 8.250 nan 0.000 0.475 127 G N 2.991 112.026 108.800 0.392 0.000 2.248 127 G HA2 -0.229 3.727 3.960 -0.007 0.000 0.252 127 G HA3 -0.229 3.727 3.960 -0.007 0.000 0.252 127 G C -0.493 174.597 174.900 0.317 0.000 1.085 127 G CA -0.107 45.280 45.100 0.478 0.000 0.845 127 G HN 0.697 nan 8.290 nan 0.000 0.494 128 E N 0.783 120.984 120.200 0.001 0.000 2.390 128 E HA 0.427 4.773 4.350 -0.007 0.000 0.261 128 E C 1.381 178.003 176.600 0.036 0.000 1.076 128 E CA 0.387 56.762 56.400 -0.042 0.000 0.905 128 E CB 0.604 30.074 29.700 -0.382 0.000 0.984 128 E HN 0.501 nan 8.360 nan 0.000 0.427 129 T N -0.679 113.964 114.554 0.148 0.000 2.828 129 T HA 0.138 4.483 4.350 -0.007 0.000 0.290 129 T C 1.343 176.107 174.700 0.106 0.000 1.019 129 T CA -0.635 61.537 62.100 0.120 0.000 1.031 129 T CB 0.512 69.477 68.868 0.160 0.000 1.001 129 T HN 0.403 nan 8.240 nan 0.000 0.531 130 L N 0.217 121.510 121.223 0.116 0.000 2.083 130 L HA -0.096 4.240 4.340 -0.007 0.000 0.209 130 L C 2.932 180.010 176.870 0.346 0.000 1.083 130 L CA 1.507 56.466 54.840 0.198 0.000 0.752 130 L CB -0.689 41.498 42.059 0.212 0.000 0.899 130 L HN 0.723 nan 8.230 nan 0.000 0.433 131 E N 0.353 120.717 120.200 0.272 0.000 2.058 131 E HA -0.242 4.104 4.350 -0.007 0.000 0.194 131 E C 2.099 178.894 176.600 0.325 0.000 0.997 131 E CA 1.430 57.999 56.400 0.281 0.000 0.801 131 E CB -0.091 29.718 29.700 0.182 0.000 0.746 131 E HN 0.452 nan 8.360 nan 0.000 0.450 132 E N -0.778 119.593 120.200 0.284 0.000 2.072 132 E HA -0.189 4.157 4.350 -0.007 0.000 0.191 132 E C 1.870 178.624 176.600 0.256 0.000 0.985 132 E CA 0.881 57.485 56.400 0.339 0.000 0.801 132 E CB -0.232 29.711 29.700 0.405 0.000 0.750 132 E HN 0.309 nan 8.360 nan 0.000 0.452 133 Y N -0.134 120.150 120.300 -0.027 0.000 2.081 133 Y HA -0.292 4.254 4.550 -0.007 0.000 0.280 133 Y C 1.643 177.429 175.900 -0.191 0.000 1.163 133 Y CA 1.857 59.815 58.100 -0.235 0.000 1.135 133 Y CB -0.426 37.798 38.460 -0.393 0.000 0.970 133 Y HN 0.100 nan 8.280 nan 0.000 0.498 134 W N -1.370 120.027 121.300 0.161 0.000 2.436 134 W HA -0.131 4.524 4.660 -0.007 0.000 0.284 134 W C 2.230 178.784 176.519 0.058 0.000 1.225 134 W CA 0.761 58.155 57.345 0.082 0.000 1.271 134 W CB -0.793 28.794 29.460 0.211 0.000 1.114 134 W HN 0.336 nan 8.180 nan 0.000 0.559 135 W N 1.075 122.475 121.300 0.166 0.000 2.379 135 W HA -0.162 4.494 4.660 -0.007 0.000 0.307 135 W C 2.334 178.838 176.519 -0.026 0.000 1.200 135 W CA 2.823 60.221 57.345 0.090 0.000 1.297 135 W CB -0.716 28.815 29.460 0.119 0.000 1.140 135 W HN -0.157 nan 8.180 nan 0.000 0.507 136 A N 1.007 123.821 122.820 -0.010 0.000 1.908 136 A HA -0.110 4.206 4.320 -0.007 0.000 0.218 136 A C 2.130 179.449 177.584 -0.442 0.000 1.181 136 A CA 2.747 54.602 52.037 -0.303 0.000 0.627 136 A CB -1.612 17.331 19.000 -0.095 0.000 0.818 136 A HN 0.477 nan 8.150 nan 0.000 0.445 137 A N -0.448 122.121 122.820 -0.418 0.000 1.908 137 A HA -0.230 4.086 4.320 -0.007 0.000 0.218 137 A C 2.043 179.519 177.584 -0.181 0.000 1.181 137 A CA 1.974 53.803 52.037 -0.348 0.000 0.627 137 A CB -0.576 18.193 19.000 -0.386 0.000 0.818 137 A HN 0.693 nan 8.150 nan 0.000 0.445 138 E N -0.864 119.259 120.200 -0.129 0.000 2.072 138 E HA -0.221 4.125 4.350 -0.007 0.000 0.191 138 E C 2.180 178.573 176.600 -0.346 0.000 0.985 138 E CA 1.125 57.486 56.400 -0.065 0.000 0.801 138 E CB -0.106 29.610 29.700 0.026 0.000 0.750 138 E HN 0.574 nan 8.360 nan 0.000 0.452 139 Q N 0.227 119.571 119.800 -0.760 0.000 2.061 139 Q HA -0.210 4.125 4.340 -0.007 0.000 0.204 139 Q C 2.182 177.628 176.000 -0.924 0.000 0.984 139 Q CA 1.430 56.544 55.803 -1.148 0.000 0.846 139 Q CB -0.512 26.929 28.738 -2.162 0.000 0.902 139 Q HN 0.439 nan 8.270 nan 0.000 0.421 140 M N 0.064 119.262 119.600 -0.671 0.000 2.213 140 M HA -0.134 4.342 4.480 -0.007 0.000 0.263 140 M C 1.648 177.816 176.300 -0.219 0.000 1.062 140 M CA 1.439 56.557 55.300 -0.303 0.000 1.105 140 M CB -0.264 32.221 32.600 -0.192 0.000 1.385 140 M HN 0.187 nan 8.290 nan 0.000 0.417 141 L N -0.068 121.075 121.223 -0.133 0.000 2.509 141 L HA 0.040 4.376 4.340 -0.007 0.000 0.222 141 L C 0.159 177.094 176.870 0.109 0.000 1.123 141 L CA 0.187 55.070 54.840 0.071 0.000 0.856 141 L CB 0.051 42.234 42.059 0.207 0.000 0.985 141 L HN 0.133 nan 8.230 nan 0.000 0.456 142 T N -0.177 114.329 114.554 -0.080 0.000 2.781 142 T HA 0.171 4.517 4.350 -0.007 0.000 0.305 142 T C -0.785 173.859 174.700 -0.094 0.000 1.001 142 T CA -0.412 61.638 62.100 -0.083 0.000 0.950 142 T CB 0.084 68.835 68.868 -0.194 0.000 0.955 142 T HN 0.012 nan 8.240 nan 0.000 0.471 143 W N 4.544 125.784 121.300 -0.100 0.000 2.261 143 W HA 0.290 4.945 4.660 -0.007 0.000 0.323 143 W C -1.028 175.454 176.519 -0.060 0.000 1.243 143 W CA -1.936 55.371 57.345 -0.063 0.000 1.210 143 W CB 0.237 29.665 29.460 -0.054 0.000 1.149 143 W HN 0.458 nan 8.180 nan 0.000 0.562 144 P HA -0.211 nan 4.420 nan 0.000 0.216 144 P C 0.242 177.584 177.300 0.070 0.000 1.153 144 P CA 1.544 64.680 63.100 0.060 0.000 0.858 144 P CB 0.162 31.893 31.700 0.053 0.000 0.789 145 D N -0.214 120.252 120.400 0.109 0.000 2.336 145 D HA 0.091 4.727 4.640 -0.007 0.000 0.249 145 D C -1.471 174.856 176.300 0.045 0.000 1.213 145 D CA -2.410 51.630 54.000 0.067 0.000 0.870 145 D CB 0.994 41.836 40.800 0.069 0.000 1.076 145 D HN -0.146 nan 8.370 nan 0.000 0.483 146 P HA -0.218 nan 4.420 nan 0.000 0.224 146 P C 0.125 177.412 177.300 -0.022 0.000 1.153 146 P CA 1.993 65.086 63.100 -0.012 0.000 0.947 146 P CB 0.284 31.972 31.700 -0.020 0.000 0.790 147 D N -5.481 114.906 120.400 -0.021 0.000 1.953 147 D HA -0.095 4.541 4.640 -0.007 0.000 0.254 147 D C -0.057 176.232 176.300 -0.019 0.000 0.769 147 D CA 0.945 54.936 54.000 -0.015 0.000 1.409 147 D CB -1.362 39.435 40.800 -0.005 0.000 1.414 147 D HN 0.125 nan 8.370 nan 0.000 0.748 148 K N 0.673 121.064 120.400 -0.015 0.000 3.029 148 K HA 0.345 4.661 4.320 -0.007 0.000 0.169 148 K C -2.776 173.771 176.600 -0.090 0.000 1.090 148 K CA -1.277 54.980 56.287 -0.050 0.000 0.883 148 K CB 2.633 35.117 32.500 -0.026 0.000 1.080 148 K HN 0.146 nan 8.250 nan 0.000 0.613 149 P HA 0.133 nan 4.420 nan 0.000 0.293 149 P C -0.387 176.686 177.300 -0.378 0.000 1.304 149 P CA -0.588 62.443 63.100 -0.114 0.000 0.767 149 P CB 0.505 32.170 31.700 -0.058 0.000 1.247 150 A N 1.225 123.829 122.820 -0.361 0.000 2.587 150 A HA -0.005 4.310 4.320 -0.007 0.000 0.235 150 A C 0.847 178.222 177.584 -0.349 0.000 1.044 150 A CA 0.452 52.200 52.037 -0.481 0.000 0.754 150 A CB -1.034 17.918 19.000 -0.080 0.000 0.968 150 A HN 0.727 nan 8.150 nan 0.000 0.509 151 N N 0.612 119.073 118.700 -0.397 0.000 2.171 151 N HA 0.216 4.951 4.740 -0.007 0.000 0.212 151 N C -0.435 174.962 175.510 -0.189 0.000 1.184 151 N CA 0.032 52.951 53.050 -0.218 0.000 0.888 151 N CB 0.542 38.980 38.487 -0.082 0.000 1.038 151 N HN 0.471 nan 8.380 nan 0.000 0.517 152 M N 0.920 120.351 119.600 -0.281 0.000 2.371 152 M HA 0.406 4.881 4.480 -0.007 0.000 0.287 152 M C -1.622 174.536 176.300 -0.237 0.000 1.149 152 M CA -0.306 54.843 55.300 -0.250 0.000 0.929 152 M CB 2.836 35.267 32.600 -0.282 0.000 1.683 152 M HN -0.084 nan 8.290 nan 0.000 0.470 153 I N 3.379 123.801 120.570 -0.245 0.000 2.404 153 I HA 0.498 4.664 4.170 -0.007 0.000 0.293 153 I C -0.858 175.162 176.117 -0.162 0.000 0.992 153 I CA -0.797 60.386 61.300 -0.195 0.000 1.149 153 I CB 2.286 40.179 38.000 -0.179 0.000 1.315 153 I HN 0.554 nan 8.210 nan 0.000 0.446 154 L N 6.110 127.216 121.223 -0.195 0.000 2.298 154 L HA 0.536 4.872 4.340 -0.007 0.000 0.284 154 L C -1.312 175.434 176.870 -0.206 0.000 1.013 154 L CA -0.157 54.581 54.840 -0.169 0.000 0.824 154 L CB 1.099 43.067 42.059 -0.153 0.000 1.221 154 L HN 0.532 nan 8.230 nan 0.000 0.418 155 D N 2.612 122.944 120.400 -0.113 0.000 2.527 155 D HA 0.422 5.057 4.640 -0.007 0.000 0.233 155 D C -1.718 174.538 176.300 -0.073 0.000 1.063 155 D CA -0.121 53.816 54.000 -0.104 0.000 0.880 155 D CB 2.458 43.225 40.800 -0.054 0.000 1.457 155 D HN 0.418 nan 8.370 nan 0.000 0.475 156 D N 0.581 120.919 120.400 -0.102 0.000 2.375 156 D HA 0.454 5.090 4.640 -0.007 0.000 0.241 156 D C 0.694 176.818 176.300 -0.293 0.000 1.361 156 D CA 0.218 54.139 54.000 -0.132 0.000 0.995 156 D CB 0.414 41.181 40.800 -0.055 0.000 1.312 156 D HN 0.546 nan 8.370 nan 0.000 0.576 157 G N 2.175 110.680 108.800 -0.492 0.000 2.254 157 G HA2 -0.064 3.892 3.960 -0.007 0.000 0.225 157 G HA3 -0.064 3.892 3.960 -0.007 0.000 0.225 157 G C 1.101 175.921 174.900 -0.134 0.000 1.003 157 G CA 0.594 45.216 45.100 -0.796 0.000 0.622 157 G HN 1.668 nan 8.290 nan 0.000 0.507 158 G N -0.275 108.514 108.800 -0.019 0.000 2.141 158 G HA2 -0.223 3.732 3.960 -0.007 0.000 0.231 158 G HA3 -0.223 3.732 3.960 -0.007 0.000 0.231 158 G C 0.665 175.685 174.900 0.199 0.000 0.984 158 G CA 1.043 46.205 45.100 0.102 0.000 0.660 158 G HN 0.664 nan 8.290 nan 0.000 0.525 159 D N 0.646 121.186 120.400 0.233 0.000 2.097 159 D HA 0.061 4.697 4.640 -0.007 0.000 0.195 159 D C 2.728 179.208 176.300 0.301 0.000 0.989 159 D CA 1.853 56.063 54.000 0.350 0.000 0.827 159 D CB -0.567 40.438 40.800 0.342 0.000 0.966 159 D HN 0.707 nan 8.370 nan 0.000 0.456 160 A N 0.224 123.125 122.820 0.135 0.000 1.892 160 A HA -0.213 4.103 4.320 -0.007 0.000 0.218 160 A C 2.365 180.010 177.584 0.102 0.000 1.188 160 A CA 2.544 54.629 52.037 0.081 0.000 0.631 160 A CB -1.040 17.941 19.000 -0.032 0.000 0.822 160 A HN 0.277 nan 8.150 nan 0.000 0.447 161 T N -0.420 114.199 114.554 0.108 0.000 2.708 161 T HA -0.171 4.174 4.350 -0.007 0.000 0.266 161 T C 1.947 176.670 174.700 0.038 0.000 1.037 161 T CA 1.592 63.752 62.100 0.100 0.000 1.146 161 T CB -0.316 68.617 68.868 0.109 0.000 0.865 161 T HN 0.480 nan 8.240 nan 0.000 0.435 162 M N 0.479 120.179 119.600 0.166 0.000 2.082 162 M HA -0.113 4.363 4.480 -0.007 0.000 0.258 162 M C 2.174 178.579 176.300 0.175 0.000 1.069 162 M CA 1.573 57.011 55.300 0.230 0.000 1.102 162 M CB -0.272 32.466 32.600 0.230 0.000 1.336 162 M HN 0.214 nan 8.290 nan 0.000 0.404 163 L N -0.054 121.279 121.223 0.184 0.000 1.994 163 L HA -0.146 4.190 4.340 -0.007 0.000 0.208 163 L C 2.163 178.770 176.870 -0.438 0.000 1.071 163 L CA 1.651 56.469 54.840 -0.038 0.000 0.745 163 L CB -0.870 41.171 42.059 -0.029 0.000 0.892 163 L HN 0.156 nan 8.230 nan 0.000 0.431 164 V N -0.424 119.373 119.914 -0.194 0.000 2.295 164 V HA -0.305 3.811 4.120 -0.007 0.000 0.246 164 V C 2.536 178.592 176.094 -0.064 0.000 1.049 164 V CA 2.111 64.394 62.300 -0.030 0.000 1.024 164 V CB -0.470 31.461 31.823 0.181 0.000 0.648 164 V HN 0.428 nan 8.190 nan 0.000 0.447 165 L N -0.958 120.173 121.223 -0.153 0.000 2.072 165 L HA -0.062 4.274 4.340 -0.007 0.000 0.205 165 L C 2.836 179.562 176.870 -0.239 0.000 1.079 165 L CA 1.226 55.891 54.840 -0.292 0.000 0.752 165 L CB -0.588 41.030 42.059 -0.735 0.000 0.906 165 L HN 0.215 nan 8.230 nan 0.000 0.436 166 R N 0.223 120.626 120.500 -0.162 0.000 2.090 166 R HA -0.046 4.289 4.340 -0.007 0.000 0.228 166 R C 2.293 178.266 176.300 -0.544 0.000 1.110 166 R CA 1.279 57.221 56.100 -0.262 0.000 0.973 166 R CB -0.926 29.416 30.300 0.070 0.000 0.869 166 R HN 0.385 nan 8.270 nan 0.000 0.440 167 G N 1.662 110.204 108.800 -0.430 0.000 2.469 167 G HA2 -0.330 3.625 3.960 -0.007 0.000 0.219 167 G HA3 -0.330 3.625 3.960 -0.007 0.000 0.219 167 G C 1.514 176.380 174.900 -0.058 0.000 1.150 167 G CA 1.010 45.846 45.100 -0.439 0.000 0.763 167 G HN 0.303 nan 8.290 nan 0.000 0.561 168 M N 0.144 119.734 119.600 -0.018 0.000 2.086 168 M HA -0.086 4.390 4.480 -0.007 0.000 0.261 168 M C 2.650 178.929 176.300 -0.035 0.000 1.067 168 M CA 2.324 57.660 55.300 0.061 0.000 1.116 168 M CB -0.312 32.316 32.600 0.047 0.000 1.348 168 M HN 0.377 nan 8.290 nan 0.000 0.407 169 Q N -0.515 119.178 119.800 -0.180 0.000 2.152 169 Q HA -0.243 4.093 4.340 -0.007 0.000 0.206 169 Q C 1.443 177.363 176.000 -0.133 0.000 0.985 169 Q CA 2.170 57.852 55.803 -0.203 0.000 0.863 169 Q CB -0.354 28.193 28.738 -0.317 0.000 0.904 169 Q HN 0.713 nan 8.270 nan 0.000 0.422 170 Y N 0.680 120.939 120.300 -0.067 0.000 2.395 170 Y HA 0.027 4.573 4.550 -0.007 0.000 0.293 170 Y C 1.891 177.632 175.900 -0.266 0.000 1.123 170 Y CA 0.892 58.882 58.100 -0.182 0.000 1.227 170 Y CB -0.153 38.152 38.460 -0.258 0.000 1.012 170 Y HN 0.242 nan 8.280 nan 0.000 0.552 171 E N 0.217 120.437 120.200 0.033 0.000 2.152 171 E HA -0.137 4.208 4.350 -0.007 0.000 0.192 171 E C 1.906 178.586 176.600 0.133 0.000 0.983 171 E CA 0.810 57.301 56.400 0.152 0.000 0.818 171 E CB -0.044 29.836 29.700 0.300 0.000 0.758 171 E HN 0.415 nan 8.360 nan 0.000 0.467 172 K N 0.304 120.750 120.400 0.077 0.000 2.155 172 K HA 0.004 4.319 4.320 -0.007 0.000 0.203 172 K C 2.021 178.654 176.600 0.054 0.000 1.052 172 K CA 0.901 57.226 56.287 0.063 0.000 0.948 172 K CB 0.092 32.616 32.500 0.039 0.000 0.728 172 K HN 0.016 nan 8.250 nan 0.000 0.448 173 A N 0.371 123.215 122.820 0.041 0.000 2.123 173 A HA 0.131 4.447 4.320 -0.007 0.000 0.214 173 A C 1.603 179.194 177.584 0.011 0.000 1.152 173 A CA 1.109 53.167 52.037 0.034 0.000 0.728 173 A CB -0.314 18.721 19.000 0.058 0.000 0.814 173 A HN 0.410 nan 8.150 nan 0.000 0.464 174 G N -2.002 106.790 108.800 -0.013 0.000 2.184 174 G HA2 -0.127 3.829 3.960 -0.007 0.000 0.264 174 G HA3 -0.127 3.829 3.960 -0.007 0.000 0.264 174 G C 0.282 175.059 174.900 -0.205 0.000 0.975 174 G CA 0.629 45.746 45.100 0.028 0.000 0.642 174 G HN 1.647 nan 8.290 nan 0.000 0.536 175 V N 0.342 120.061 119.914 -0.325 0.000 2.711 175 V HA 0.621 4.736 4.120 -0.007 0.000 0.304 175 V C -0.229 175.617 176.094 -0.413 0.000 1.097 175 V CA -0.614 61.488 62.300 -0.330 0.000 0.906 175 V CB 2.174 33.919 31.823 -0.129 0.000 1.015 175 V HN 0.573 nan 8.190 nan 0.000 0.427 176 V N 9.819 129.428 119.914 -0.507 0.000 2.408 176 V HA 0.387 4.503 4.120 -0.007 0.000 0.267 176 V C -1.708 174.098 176.094 -0.481 0.000 1.047 176 V CA -1.141 60.763 62.300 -0.660 0.000 0.937 176 V CB 1.153 32.651 31.823 -0.541 0.000 0.999 176 V HN 0.854 nan 8.190 nan 0.000 0.472 177 P HA 0.245 nan 4.420 nan 0.000 0.270 177 P C -2.653 174.524 177.300 -0.204 0.000 1.223 177 P CA -1.378 61.563 63.100 -0.265 0.000 0.785 177 P CB -0.175 31.412 31.700 -0.187 0.000 0.923 178 P HA -0.015 nan 4.420 nan 0.000 0.267 178 P C 0.796 178.066 177.300 -0.050 0.000 1.201 178 P CA 0.209 63.264 63.100 -0.074 0.000 0.775 178 P CB 0.165 31.843 31.700 -0.036 0.000 0.854 179 A N 1.674 124.465 122.820 -0.048 0.000 1.877 179 A HA -0.067 4.249 4.320 -0.007 0.000 0.216 179 A C 0.574 178.200 177.584 0.071 0.000 1.186 179 A CA 1.848 53.881 52.037 -0.007 0.000 0.620 179 A CB -0.888 18.098 19.000 -0.023 0.000 0.822 179 A HN 0.636 nan 8.150 nan 0.000 0.443 180 E N -3.225 116.999 120.200 0.040 0.000 7.273 180 E HA -0.134 4.212 4.350 -0.007 0.000 0.545 180 E C 0.469 177.093 176.600 0.040 0.000 1.309 180 E CA 0.870 57.296 56.400 0.044 0.000 2.791 180 E CB -1.013 28.725 29.700 0.064 0.000 0.876 180 E HN 0.576 nan 8.360 nan 0.000 0.262 181 E N 0.918 121.136 120.200 0.030 0.000 2.072 181 E HA -0.087 4.258 4.350 -0.007 0.000 0.191 181 E C 0.854 177.473 176.600 0.033 0.000 0.985 181 E CA 1.667 58.083 56.400 0.026 0.000 0.801 181 E CB -0.114 29.598 29.700 0.018 0.000 0.750 181 E HN 0.600 nan 8.360 nan 0.000 0.452 182 D N 1.029 121.449 120.400 0.034 0.000 2.489 182 D HA -0.000 4.635 4.640 -0.007 0.000 0.232 182 D C -0.019 176.310 176.300 0.049 0.000 1.230 182 D CA 0.114 54.134 54.000 0.033 0.000 1.101 182 D CB -0.549 40.260 40.800 0.016 0.000 1.198 182 D HN 0.156 nan 8.370 nan 0.000 0.611 183 D N -1.065 119.349 120.400 0.025 0.000 10.998 183 D HA -0.154 4.482 4.640 -0.007 0.000 0.363 183 D C -2.510 173.826 176.300 0.062 0.000 3.051 183 D CA -0.239 53.770 54.000 0.014 0.000 2.547 183 D CB -1.829 38.956 40.800 -0.026 0.000 1.091 183 D HN 0.188 nan 8.370 nan 0.000 0.945 184 P HA 0.185 nan 4.420 nan 0.000 0.266 184 P C 0.532 177.913 177.300 0.133 0.000 1.186 184 P CA 0.845 63.990 63.100 0.075 0.000 0.767 184 P CB 0.421 32.153 31.700 0.055 0.000 0.820 185 A N 2.527 125.408 122.820 0.103 0.000 1.972 185 A HA -0.207 4.109 4.320 -0.007 0.000 0.219 185 A C 2.096 179.763 177.584 0.138 0.000 1.169 185 A CA 1.616 53.718 52.037 0.108 0.000 0.635 185 A CB -0.920 18.134 19.000 0.090 0.000 0.810 185 A HN 0.681 nan 8.150 nan 0.000 0.446 186 E N -1.156 119.141 120.200 0.162 0.000 2.107 186 E HA -0.171 4.175 4.350 -0.007 0.000 0.191 186 E C 1.854 178.588 176.600 0.222 0.000 0.982 186 E CA 0.658 57.192 56.400 0.223 0.000 0.809 186 E CB -0.277 29.561 29.700 0.229 0.000 0.756 186 E HN 0.827 nan 8.360 nan 0.000 0.459 187 W N 2.003 123.307 121.300 0.006 0.000 2.342 187 W HA -0.239 4.417 4.660 -0.007 0.000 0.297 187 W C 1.609 178.149 176.519 0.036 0.000 1.213 187 W CA 1.319 58.661 57.345 -0.006 0.000 1.251 187 W CB 0.058 29.499 29.460 -0.032 0.000 1.136 187 W HN 0.023 nan 8.180 nan 0.000 0.526 188 K N -0.078 120.361 120.400 0.066 0.000 2.026 188 K HA -0.183 4.133 4.320 -0.007 0.000 0.208 188 K C 1.800 178.334 176.600 -0.111 0.000 1.048 188 K CA 1.771 58.029 56.287 -0.047 0.000 0.929 188 K CB -0.841 31.681 32.500 0.038 0.000 0.713 188 K HN 0.047 nan 8.250 nan 0.000 0.439 189 V N 1.429 121.324 119.914 -0.033 0.000 2.287 189 V HA -0.260 3.856 4.120 -0.007 0.000 0.248 189 V C 2.044 178.006 176.094 -0.220 0.000 1.053 189 V CA 1.832 64.119 62.300 -0.023 0.000 1.027 189 V CB -0.525 31.400 31.823 0.171 0.000 0.646 189 V HN 0.229 nan 8.190 nan 0.000 0.447 190 F N 0.465 120.035 119.950 -0.634 0.000 2.051 190 F HA -0.193 4.330 4.527 -0.007 0.000 0.296 190 F C 2.111 177.487 175.800 -0.707 0.000 1.122 190 F CA 1.855 59.253 58.000 -1.003 0.000 1.201 190 F CB -0.390 37.901 39.000 -1.182 0.000 0.978 190 F HN 0.014 nan 8.300 nan 0.000 0.472 191 L N 0.294 121.058 121.223 -0.764 0.000 2.042 191 L HA -0.294 4.042 4.340 -0.007 0.000 0.210 191 L C 2.271 178.866 176.870 -0.459 0.000 1.076 191 L CA 1.559 55.973 54.840 -0.710 0.000 0.749 191 L CB -1.090 40.578 42.059 -0.652 0.000 0.893 191 L HN 0.215 nan 8.230 nan 0.000 0.432 192 N N 0.406 118.917 118.700 -0.316 0.000 2.036 192 N HA -0.251 4.485 4.740 -0.007 0.000 0.195 192 N C 1.792 177.211 175.510 -0.152 0.000 1.037 192 N CA 1.397 54.340 53.050 -0.179 0.000 0.855 192 N CB -0.519 37.910 38.487 -0.096 0.000 1.033 192 N HN 0.251 nan 8.380 nan 0.000 0.423 193 L N 0.313 121.426 121.223 -0.184 0.000 2.079 193 L HA -0.099 4.236 4.340 -0.007 0.000 0.210 193 L C 1.883 178.696 176.870 -0.095 0.000 1.081 193 L CA 1.168 55.949 54.840 -0.099 0.000 0.752 193 L CB -0.145 41.862 42.059 -0.086 0.000 0.896 193 L HN 0.170 nan 8.230 nan 0.000 0.433 194 L N -0.790 120.274 121.223 -0.265 0.000 2.044 194 L HA -0.169 4.167 4.340 -0.007 0.000 0.205 194 L C 2.835 179.702 176.870 -0.004 0.000 1.075 194 L CA 1.281 56.026 54.840 -0.157 0.000 0.747 194 L CB -0.549 41.261 42.059 -0.415 0.000 0.903 194 L HN 0.262 nan 8.230 nan 0.000 0.435 195 R N -0.242 120.195 120.500 -0.104 0.000 2.081 195 R HA -0.160 4.175 4.340 -0.007 0.000 0.235 195 R C 2.247 178.584 176.300 0.061 0.000 1.131 195 R CA 2.071 58.155 56.100 -0.028 0.000 0.960 195 R CB -0.267 29.965 30.300 -0.113 0.000 0.856 195 R HN 0.288 nan 8.270 nan 0.000 0.436 196 T N 0.350 114.918 114.554 0.024 0.000 2.720 196 T HA -0.196 4.150 4.350 -0.007 0.000 0.268 196 T C 1.744 176.484 174.700 0.067 0.000 1.037 196 T CA 1.771 63.896 62.100 0.041 0.000 1.144 196 T CB -0.258 68.630 68.868 0.035 0.000 0.864 196 T HN 0.208 nan 8.240 nan 0.000 0.444 197 R N 0.413 120.976 120.500 0.104 0.000 2.115 197 R HA 0.106 4.442 4.340 -0.007 0.000 0.226 197 R C 1.895 178.264 176.300 0.115 0.000 1.100 197 R CA 0.940 57.104 56.100 0.106 0.000 0.980 197 R CB -0.982 29.423 30.300 0.174 0.000 0.875 197 R HN 0.398 nan 8.270 nan 0.000 0.445 198 F N 1.503 121.474 119.950 0.034 0.000 2.234 198 F HA -0.054 4.469 4.527 -0.007 0.000 0.299 198 F C 1.616 177.417 175.800 0.001 0.000 1.087 198 F CA 1.544 59.560 58.000 0.028 0.000 1.340 198 F CB -0.034 38.987 39.000 0.036 0.000 1.031 198 F HN 0.148 nan 8.300 nan 0.000 0.500 199 E N -0.789 119.417 120.200 0.009 0.000 2.130 199 E HA -0.242 4.104 4.350 -0.007 0.000 0.196 199 E C 1.967 178.481 176.600 -0.143 0.000 0.998 199 E CA 2.046 58.406 56.400 -0.067 0.000 0.806 199 E CB -0.229 29.468 29.700 -0.004 0.000 0.738 199 E HN 0.536 nan 8.360 nan 0.000 0.459 200 T N -3.082 111.397 114.554 -0.124 0.000 2.990 200 T HA 0.051 4.396 4.350 -0.007 0.000 0.249 200 T C 0.431 175.041 174.700 -0.150 0.000 1.039 200 T CA -0.146 61.884 62.100 -0.116 0.000 1.036 200 T CB 0.622 69.448 68.868 -0.069 0.000 0.994 200 T HN -0.168 nan 8.240 nan 0.000 0.489 201 D N 0.714 121.003 120.400 -0.186 0.000 2.364 201 D HA 0.283 4.918 4.640 -0.007 0.000 0.251 201 D C 0.515 176.686 176.300 -0.215 0.000 1.282 201 D CA -0.361 53.530 54.000 -0.183 0.000 0.927 201 D CB 1.273 41.971 40.800 -0.170 0.000 1.267 201 D HN -0.102 nan 8.370 nan 0.000 0.531 202 K N 0.934 121.167 120.400 -0.278 0.000 2.365 202 K HA -0.027 4.288 4.320 -0.007 0.000 0.199 202 K C 0.272 176.873 176.600 0.002 0.000 1.045 202 K CA 0.720 56.785 56.287 -0.372 0.000 0.962 202 K CB 0.375 32.644 32.500 -0.385 0.000 0.759 202 K HN 0.422 nan 8.250 nan 0.000 0.469 203 D N -1.225 119.166 120.400 -0.015 0.000 2.692 203 D HA 0.027 4.663 4.640 -0.007 0.000 0.290 203 D C 0.931 177.210 176.300 -0.035 0.000 1.455 203 D CA -0.336 53.690 54.000 0.042 0.000 0.796 203 D CB 0.218 41.039 40.800 0.036 0.000 1.131 203 D HN -0.125 nan 8.370 nan 0.000 0.467 204 K N 0.267 120.573 120.400 -0.157 0.000 2.044 204 K HA -0.199 4.117 4.320 -0.007 0.000 0.210 204 K C 0.694 177.083 176.600 -0.353 0.000 1.049 204 K CA 1.806 57.856 56.287 -0.395 0.000 0.927 204 K CB -0.131 31.910 32.500 -0.764 0.000 0.713 204 K HN 0.332 nan 8.250 nan 0.000 0.443 205 W N 0.315 121.642 121.300 0.044 0.000 2.576 205 W HA 0.043 4.698 4.660 -0.007 0.000 0.275 205 W C 2.290 178.830 176.519 0.035 0.000 1.241 205 W CA 0.547 57.913 57.345 0.034 0.000 1.328 205 W CB -0.309 29.166 29.460 0.025 0.000 1.092 205 W HN 0.042 nan 8.180 nan 0.000 0.586 206 T N 0.862 115.547 114.554 0.218 0.000 2.684 206 T HA -0.231 4.115 4.350 -0.007 0.000 0.267 206 T C 1.592 176.352 174.700 0.100 0.000 1.036 206 T CA 1.627 63.810 62.100 0.138 0.000 1.148 206 T CB -0.256 68.675 68.868 0.105 0.000 0.863 206 T HN 0.138 nan 8.240 nan 0.000 0.436 207 K N 0.299 120.734 120.400 0.058 0.000 2.103 207 K HA 0.111 4.426 4.320 -0.007 0.000 0.204 207 K C 2.271 178.889 176.600 0.030 0.000 1.052 207 K CA 0.861 57.163 56.287 0.025 0.000 0.945 207 K CB -0.250 32.240 32.500 -0.017 0.000 0.722 207 K HN 0.331 nan 8.250 nan 0.000 0.443 208 I N 1.060 121.659 120.570 0.048 0.000 2.226 208 I HA -0.279 3.887 4.170 -0.007 0.000 0.245 208 I C 2.499 178.675 176.117 0.098 0.000 1.100 208 I CA 1.098 62.439 61.300 0.068 0.000 1.374 208 I CB -0.354 37.726 38.000 0.132 0.000 1.057 208 I HN 0.127 nan 8.210 nan 0.000 0.413 209 A N 0.552 123.477 122.820 0.176 0.000 1.877 209 A HA -0.244 4.071 4.320 -0.007 0.000 0.216 209 A C 2.191 179.905 177.584 0.217 0.000 1.186 209 A CA 1.841 54.034 52.037 0.261 0.000 0.620 209 A CB -0.645 18.497 19.000 0.236 0.000 0.822 209 A HN 0.448 nan 8.150 nan 0.000 0.443 210 E N -0.617 119.659 120.200 0.127 0.000 2.085 210 E HA -0.158 4.188 4.350 -0.007 0.000 0.194 210 E C 2.238 178.871 176.600 0.055 0.000 0.994 210 E CA 1.340 57.794 56.400 0.089 0.000 0.801 210 E CB -0.175 29.558 29.700 0.055 0.000 0.743 210 E HN 0.593 nan 8.360 nan 0.000 0.453 211 S N 0.177 115.890 115.700 0.022 0.000 2.406 211 S HA -0.041 4.424 4.470 -0.007 0.000 0.228 211 S C 0.851 175.415 174.600 -0.061 0.000 1.020 211 S CA 0.031 58.217 58.200 -0.022 0.000 0.965 211 S CB 0.157 63.327 63.200 -0.051 0.000 0.798 211 S HN -0.047 nan 8.310 nan 0.000 0.488 212 V N 3.785 123.629 119.914 -0.116 0.000 2.479 212 V HA 0.131 4.247 4.120 -0.007 0.000 0.281 212 V C 1.053 176.994 176.094 -0.254 0.000 1.031 212 V CA -0.013 62.099 62.300 -0.315 0.000 1.038 212 V CB 1.084 32.481 31.823 -0.710 0.000 0.981 212 V HN 0.337 nan 8.190 nan 0.000 0.478 213 K N 3.475 123.790 120.400 -0.143 0.000 2.186 213 K HA 0.232 4.548 4.320 -0.007 0.000 0.202 213 K C 0.794 177.356 176.600 -0.063 0.000 1.052 213 K CA 0.901 57.168 56.287 -0.034 0.000 0.965 213 K CB 0.359 32.909 32.500 0.083 0.000 0.746 213 K HN 0.841 nan 8.250 nan 0.000 0.457 214 G N -0.226 108.460 108.800 -0.191 0.000 2.523 214 G HA2 0.376 4.332 3.960 -0.007 0.000 0.291 214 G HA3 0.376 4.332 3.960 -0.007 0.000 0.291 214 G C -1.941 172.826 174.900 -0.221 0.000 1.450 214 G CA -0.514 44.501 45.100 -0.142 0.000 0.790 214 G HN -0.066 nan 8.290 nan 0.000 0.496 215 V N 0.381 120.262 119.914 -0.056 0.000 2.656 215 V HA 0.862 4.978 4.120 -0.007 0.000 0.307 215 V C -0.046 176.038 176.094 -0.017 0.000 1.051 215 V CA 0.075 62.350 62.300 -0.042 0.000 0.893 215 V CB 2.084 33.966 31.823 0.100 0.000 0.999 215 V HN 1.439 nan 8.190 nan 0.000 0.426 216 T N 2.529 117.060 114.554 -0.039 0.000 2.771 216 T HA 0.708 5.054 4.350 -0.007 0.000 0.281 216 T C -0.635 174.060 174.700 -0.008 0.000 0.982 216 T CA -0.530 61.560 62.100 -0.018 0.000 0.978 216 T CB 1.488 70.345 68.868 -0.019 0.000 0.930 216 T HN 0.779 nan 8.240 nan 0.000 0.447 217 E N 1.604 121.805 120.200 0.002 0.000 2.165 217 E HA 0.268 4.613 4.350 -0.007 0.000 0.266 217 E C 0.552 177.156 176.600 0.007 0.000 0.889 217 E CA -0.633 55.762 56.400 -0.008 0.000 0.756 217 E CB 1.573 31.259 29.700 -0.024 0.000 1.131 217 E HN 0.705 nan 8.360 nan 0.000 0.411 218 E N 2.641 122.850 120.200 0.014 0.000 2.318 218 E HA 0.029 4.375 4.350 -0.007 0.000 0.193 218 E C -0.325 176.294 176.600 0.031 0.000 0.998 218 E CA 0.499 56.935 56.400 0.060 0.000 0.859 218 E CB 0.605 30.383 29.700 0.130 0.000 0.812 218 E HN 0.486 nan 8.360 nan 0.000 0.492 219 T N -1.507 113.031 114.554 -0.027 0.000 2.896 219 T HA 0.204 4.550 4.350 -0.007 0.000 0.297 219 T C 0.838 175.507 174.700 -0.052 0.000 1.108 219 T CA -0.310 61.764 62.100 -0.044 0.000 1.004 219 T CB 1.740 70.551 68.868 -0.095 0.000 1.159 219 T HN -0.103 nan 8.240 nan 0.000 0.499 220 T N 1.808 116.351 114.554 -0.020 0.000 2.665 220 T HA -0.145 4.201 4.350 -0.007 0.000 0.268 220 T C 1.976 176.674 174.700 -0.003 0.000 1.035 220 T CA 2.277 64.381 62.100 0.007 0.000 1.151 220 T CB -0.641 68.239 68.868 0.020 0.000 0.862 220 T HN 0.697 nan 8.240 nan 0.000 0.438 221 T N 1.228 115.755 114.554 -0.046 0.000 2.708 221 T HA -0.021 4.325 4.350 -0.007 0.000 0.266 221 T C 2.336 177.016 174.700 -0.034 0.000 1.037 221 T CA 1.390 63.471 62.100 -0.031 0.000 1.146 221 T CB -0.919 67.909 68.868 -0.068 0.000 0.865 221 T HN 0.570 nan 8.240 nan 0.000 0.435 222 G N 0.668 109.397 108.800 -0.119 0.000 2.422 222 G HA2 -0.127 3.829 3.960 -0.007 0.000 0.218 222 G HA3 -0.127 3.829 3.960 -0.007 0.000 0.218 222 G C 1.680 176.555 174.900 -0.042 0.000 1.140 222 G CA 0.657 45.718 45.100 -0.066 0.000 0.775 222 G HN 0.434 nan 8.290 nan 0.000 0.545 223 V N 0.760 120.636 119.914 -0.063 0.000 2.358 223 V HA -0.119 3.997 4.120 -0.007 0.000 0.246 223 V C 2.647 178.675 176.094 -0.110 0.000 1.047 223 V CA 1.567 63.787 62.300 -0.133 0.000 1.035 223 V CB -0.384 31.400 31.823 -0.065 0.000 0.658 223 V HN 0.386 nan 8.190 nan 0.000 0.452 224 L N 0.455 121.707 121.223 0.048 0.000 2.046 224 L HA -0.158 4.177 4.340 -0.007 0.000 0.208 224 L C 2.507 179.416 176.870 0.065 0.000 1.077 224 L CA 1.941 56.860 54.840 0.131 0.000 0.747 224 L CB -0.639 41.478 42.059 0.096 0.000 0.896 224 L HN 0.158 nan 8.230 nan 0.000 0.432 225 R N -0.878 119.633 120.500 0.018 0.000 2.115 225 R HA -0.061 4.275 4.340 -0.007 0.000 0.230 225 R C 2.278 178.592 176.300 0.023 0.000 1.111 225 R CA 1.486 57.574 56.100 -0.022 0.000 0.976 225 R CB -0.414 29.901 30.300 0.025 0.000 0.870 225 R HN 0.393 nan 8.270 nan 0.000 0.445 226 L N -0.783 120.458 121.223 0.030 0.000 2.046 226 L HA -0.197 4.138 4.340 -0.007 0.000 0.208 226 L C 1.923 178.786 176.870 -0.012 0.000 1.077 226 L CA 1.271 56.123 54.840 0.020 0.000 0.747 226 L CB -0.413 41.551 42.059 -0.158 0.000 0.896 226 L HN 0.184 nan 8.230 nan 0.000 0.432 227 Y N 0.070 120.399 120.300 0.049 0.000 2.274 227 Y HA -0.243 4.304 4.550 -0.005 0.000 0.290 227 Y C 2.728 178.624 175.900 -0.006 0.000 1.145 227 Y CA 0.925 59.036 58.100 0.018 0.000 1.203 227 Y CB -0.642 37.820 38.460 0.003 0.000 0.984 227 Y HN 0.224 nan 8.280 nan 0.000 0.533 228 Q N -1.166 118.683 119.800 0.082 0.000 2.050 228 Q HA -0.167 4.169 4.340 -0.007 0.000 0.202 228 Q C 1.971 177.915 176.000 -0.093 0.000 0.980 228 Q CA 1.688 57.456 55.803 -0.058 0.000 0.840 228 Q CB -0.377 28.260 28.738 -0.168 0.000 0.898 228 Q HN 0.367 nan 8.270 nan 0.000 0.424 229 F N 0.344 120.288 119.950 -0.011 0.000 2.102 229 F HA -0.206 4.316 4.527 -0.007 0.000 0.298 229 F C 2.369 178.147 175.800 -0.037 0.000 1.105 229 F CA 1.204 59.180 58.000 -0.040 0.000 1.239 229 F CB -0.893 38.062 39.000 -0.075 0.000 0.991 229 F HN 0.077 nan 8.300 nan 0.000 0.474 230 A N -0.182 122.749 122.820 0.184 0.000 1.940 230 A HA -0.087 4.229 4.320 -0.007 0.000 0.219 230 A C 2.389 180.022 177.584 0.083 0.000 1.176 230 A CA 1.867 53.969 52.037 0.108 0.000 0.631 230 A CB -1.314 17.752 19.000 0.110 0.000 0.814 230 A HN 0.316 nan 8.150 nan 0.000 0.446 231 A N -0.423 122.445 122.820 0.080 0.000 1.969 231 A HA 0.272 4.588 4.320 -0.007 0.000 0.218 231 A C 2.349 179.951 177.584 0.030 0.000 1.169 231 A CA 1.629 53.694 52.037 0.045 0.000 0.635 231 A CB -0.749 18.271 19.000 0.032 0.000 0.810 231 A HN 1.042 nan 8.150 nan 0.000 0.445 232 A N -1.597 121.245 122.820 0.037 0.000 2.119 232 A HA 0.350 4.666 4.320 -0.007 0.000 0.217 232 A C 1.937 179.546 177.584 0.041 0.000 1.153 232 A CA 1.411 53.469 52.037 0.035 0.000 0.692 232 A CB -0.942 18.087 19.000 0.047 0.000 0.799 232 A HN 1.875 nan 8.150 nan 0.000 0.458 233 G N -0.935 107.892 108.800 0.045 0.000 2.136 233 G HA2 -0.227 3.728 3.960 -0.007 0.000 0.242 233 G HA3 -0.227 3.728 3.960 -0.007 0.000 0.242 233 G C 0.187 175.099 174.900 0.020 0.000 0.989 233 G CA 0.543 45.660 45.100 0.028 0.000 0.682 233 G HN 0.441 nan 8.290 nan 0.000 0.522 234 D N -0.549 119.881 120.400 0.050 0.000 2.340 234 D HA 0.174 4.810 4.640 -0.007 0.000 0.217 234 D C 1.039 177.265 176.300 -0.122 0.000 1.081 234 D CA -0.251 53.758 54.000 0.015 0.000 0.842 234 D CB 0.349 41.237 40.800 0.147 0.000 0.934 234 D HN 0.396 nan 8.370 nan 0.000 0.511 235 L N 1.219 122.380 121.223 -0.103 0.000 2.407 235 L HA 0.275 4.611 4.340 -0.007 0.000 0.282 235 L C 1.141 177.809 176.870 -0.336 0.000 1.110 235 L CA -0.194 54.494 54.840 -0.253 0.000 0.863 235 L CB 0.567 42.559 42.059 -0.112 0.000 1.207 235 L HN -0.093 nan 8.230 nan 0.000 0.454 236 A N 5.496 127.934 122.820 -0.636 0.000 2.123 236 A HA 0.237 4.553 4.320 -0.007 0.000 0.214 236 A C 0.220 177.639 177.584 -0.274 0.000 1.152 236 A CA 0.690 52.449 52.037 -0.463 0.000 0.728 236 A CB -0.512 18.217 19.000 -0.451 0.000 0.814 236 A HN 0.678 nan 8.150 nan 0.000 0.464 237 F N -4.329 115.615 119.950 -0.010 0.000 2.685 237 F HA 0.692 5.215 4.527 -0.007 0.000 0.315 237 F C -3.376 172.444 175.800 0.035 0.000 1.126 237 F CA -3.801 54.204 58.000 0.008 0.000 0.950 237 F CB 0.216 39.209 39.000 -0.011 0.000 1.360 237 F HN -0.339 nan 8.300 nan 0.000 0.469 238 P HA 0.413 nan 4.420 nan 0.000 0.269 238 P C -1.155 176.277 177.300 0.220 0.000 1.209 238 P CA -0.018 63.228 63.100 0.244 0.000 0.776 238 P CB 0.925 32.686 31.700 0.101 0.000 0.876 239 A N 3.283 126.236 122.820 0.221 0.000 2.393 239 A HA 0.677 4.993 4.320 -0.007 0.000 0.306 239 A C -0.737 176.937 177.584 0.150 0.000 1.050 239 A CA -0.736 51.389 52.037 0.145 0.000 0.724 239 A CB 0.807 19.870 19.000 0.104 0.000 1.248 239 A HN 0.432 nan 8.150 nan 0.000 0.424 240 I N 2.474 123.080 120.570 0.061 0.000 2.339 240 I HA 0.189 4.355 4.170 -0.007 0.000 0.290 240 I C -0.085 176.066 176.117 0.057 0.000 0.994 240 I CA -0.749 60.602 61.300 0.084 0.000 1.191 240 I CB 1.606 39.623 38.000 0.028 0.000 1.343 240 I HN 0.708 nan 8.210 nan 0.000 0.458 241 N N 6.663 125.406 118.700 0.073 0.000 2.415 241 N HA 0.088 4.824 4.740 -0.007 0.000 0.250 241 N C 0.392 175.943 175.510 0.069 0.000 1.127 241 N CA 0.025 53.099 53.050 0.041 0.000 0.945 241 N CB 1.164 39.682 38.487 0.052 0.000 1.196 241 N HN 0.409 nan 8.380 nan 0.000 0.499 242 V N 3.367 123.313 119.914 0.053 0.000 2.725 242 V HA -0.083 4.033 4.120 -0.007 0.000 0.247 242 V C 2.293 178.425 176.094 0.063 0.000 1.058 242 V CA 0.810 63.148 62.300 0.062 0.000 1.080 242 V CB -0.774 31.089 31.823 0.067 0.000 0.713 242 V HN 0.746 nan 8.190 nan 0.000 0.465 243 N N 0.930 119.663 118.700 0.055 0.000 2.137 243 N HA -0.222 4.514 4.740 -0.007 0.000 0.190 243 N C 0.954 176.501 175.510 0.062 0.000 1.017 243 N CA 1.782 54.864 53.050 0.053 0.000 0.859 243 N CB -0.004 38.507 38.487 0.040 0.000 1.002 243 N HN 0.432 nan 8.380 nan 0.000 0.428 244 D N 0.264 120.710 120.400 0.077 0.000 2.328 244 D HA 0.099 4.735 4.640 -0.007 0.000 0.221 244 D C -0.083 176.270 176.300 0.088 0.000 1.072 244 D CA 0.063 54.115 54.000 0.088 0.000 0.850 244 D CB 0.217 41.086 40.800 0.116 0.000 0.922 244 D HN 0.027 nan 8.370 nan 0.000 0.516 245 S N 0.171 115.916 115.700 0.076 0.000 2.558 245 S HA 0.004 4.470 4.470 -0.007 0.000 0.288 245 S C 1.934 176.568 174.600 0.057 0.000 1.318 245 S CA -0.467 57.769 58.200 0.061 0.000 1.056 245 S CB 1.664 64.890 63.200 0.044 0.000 0.853 245 S HN -0.041 nan 8.310 nan 0.000 0.505 246 V N 3.344 123.277 119.914 0.032 0.000 2.343 246 V HA -0.178 3.937 4.120 -0.007 0.000 0.247 246 V C 2.580 178.752 176.094 0.130 0.000 1.051 246 V CA 2.159 64.462 62.300 0.006 0.000 1.036 246 V CB -1.523 30.159 31.823 -0.235 0.000 0.654 246 V HN 1.069 nan 8.190 nan 0.000 0.451 247 T N -2.771 111.818 114.554 0.059 0.000 3.113 247 T HA -0.083 4.263 4.350 -0.007 0.000 0.263 247 T C 1.678 176.427 174.700 0.083 0.000 1.143 247 T CA 0.881 62.977 62.100 -0.007 0.000 1.090 247 T CB 0.083 68.812 68.868 -0.232 0.000 0.922 247 T HN 0.297 nan 8.240 nan 0.000 0.521 248 K N 1.990 122.448 120.400 0.096 0.000 2.118 248 K HA 0.077 4.393 4.320 -0.007 0.000 0.214 248 K C 2.773 179.432 176.600 0.099 0.000 1.023 248 K CA 1.464 57.796 56.287 0.075 0.000 0.948 248 K CB -0.771 31.759 32.500 0.050 0.000 0.851 248 K HN 0.426 nan 8.250 nan 0.000 0.455 249 S N 1.716 117.456 115.700 0.066 0.000 2.374 249 S HA -0.123 4.343 4.470 -0.007 0.000 0.227 249 S C 1.613 176.178 174.600 -0.057 0.000 1.037 249 S CA 1.183 59.392 58.200 0.014 0.000 1.024 249 S CB -0.269 62.940 63.200 0.013 0.000 0.861 249 S HN 0.242 nan 8.310 nan 0.000 0.456 250 K N -0.103 120.264 120.400 -0.055 0.000 2.487 250 K HA 0.251 4.567 4.320 -0.007 0.000 0.192 250 K C 0.681 176.906 176.600 -0.625 0.000 1.027 250 K CA 0.341 56.436 56.287 -0.320 0.000 1.054 250 K CB -0.122 32.191 32.500 -0.312 0.000 0.824 250 K HN 0.542 nan 8.250 nan 0.000 0.510 251 F N 0.067 119.963 119.950 -0.089 0.000 2.495 251 F HA 0.031 4.554 4.527 -0.007 0.000 0.272 251 F C 2.160 177.933 175.800 -0.046 0.000 0.919 251 F CA -0.009 58.013 58.000 0.038 0.000 1.178 251 F CB -0.168 38.872 39.000 0.067 0.000 1.030 251 F HN -0.090 nan 8.300 nan 0.000 0.777 252 D N 0.891 121.355 120.400 0.106 0.000 2.075 252 D HA -0.156 4.480 4.640 -0.007 0.000 0.196 252 D C 1.434 177.692 176.300 -0.071 0.000 0.985 252 D CA 1.849 55.855 54.000 0.009 0.000 0.834 252 D CB -0.281 40.560 40.800 0.068 0.000 0.987 252 D HN 0.092 nan 8.370 nan 0.000 0.452 253 N N 0.522 119.208 118.700 -0.025 0.000 2.166 253 N HA -0.126 4.610 4.740 -0.007 0.000 0.186 253 N C 1.661 177.083 175.510 -0.147 0.000 1.019 253 N CA 0.971 54.002 53.050 -0.031 0.000 0.856 253 N CB -0.171 38.292 38.487 -0.038 0.000 0.993 253 N HN 0.338 nan 8.380 nan 0.000 0.426 254 K N -0.372 119.861 120.400 -0.279 0.000 2.054 254 K HA -0.003 4.313 4.320 -0.007 0.000 0.207 254 K C 1.500 177.876 176.600 -0.373 0.000 1.031 254 K CA 0.640 56.677 56.287 -0.417 0.000 0.952 254 K CB -0.223 31.875 32.500 -0.670 0.000 0.775 254 K HN 0.018 nan 8.250 nan 0.000 0.447 255 Y N 0.556 120.766 120.300 -0.149 0.000 2.293 255 Y HA 0.022 4.568 4.550 -0.007 0.000 0.291 255 Y C 2.354 178.150 175.900 -0.173 0.000 1.137 255 Y CA 1.147 59.181 58.100 -0.110 0.000 1.202 255 Y CB -0.984 37.452 38.460 -0.040 0.000 0.990 255 Y HN 0.314 nan 8.280 nan 0.000 0.537 256 G N -0.769 107.871 108.800 -0.266 0.000 2.402 256 G HA2 -0.215 3.741 3.960 -0.007 0.000 0.216 256 G HA3 -0.215 3.741 3.960 -0.007 0.000 0.216 256 G C 1.721 176.280 174.900 -0.568 0.000 1.162 256 G CA 1.553 46.220 45.100 -0.721 0.000 0.777 256 G HN 0.346 nan 8.290 nan 0.000 0.539 257 T N 0.308 114.629 114.554 -0.388 0.000 2.788 257 T HA -0.104 4.241 4.350 -0.007 0.000 0.268 257 T C 2.281 176.993 174.700 0.020 0.000 1.044 257 T CA 1.247 63.341 62.100 -0.010 0.000 1.139 257 T CB -0.132 68.746 68.868 0.016 0.000 0.867 257 T HN 0.360 nan 8.240 nan 0.000 0.454 258 R N 0.204 120.707 120.500 0.004 0.000 2.091 258 R HA -0.205 4.131 4.340 -0.007 0.000 0.238 258 R C 2.438 178.786 176.300 0.081 0.000 1.136 258 R CA 1.595 57.725 56.100 0.051 0.000 0.959 258 R CB -0.421 29.939 30.300 0.099 0.000 0.856 258 R HN 0.505 nan 8.270 nan 0.000 0.437 259 H N 0.065 119.142 119.070 0.012 0.000 2.299 259 H HA -0.055 4.497 4.556 -0.007 0.000 0.302 259 H C 1.872 177.229 175.328 0.049 0.000 1.078 259 H CA 2.172 58.237 56.048 0.029 0.000 1.323 259 H CB -0.052 29.727 29.762 0.029 0.000 1.381 259 H HN 0.408 nan 8.280 nan 0.000 0.498 260 S N 0.346 116.213 115.700 0.278 0.000 2.528 260 S HA -0.032 4.434 4.470 -0.007 0.000 0.219 260 S C 2.157 176.831 174.600 0.123 0.000 0.985 260 S CA 0.455 58.815 58.200 0.266 0.000 0.914 260 S CB -0.217 63.209 63.200 0.377 0.000 0.776 260 S HN 0.312 nan 8.310 nan 0.000 0.526 261 L N 2.609 123.882 121.223 0.083 0.000 2.044 261 L HA 0.184 4.520 4.340 -0.007 0.000 0.205 261 L C 2.110 178.991 176.870 0.018 0.000 1.075 261 L CA 1.652 56.519 54.840 0.045 0.000 0.747 261 L CB -0.594 41.482 42.059 0.029 0.000 0.903 261 L HN 0.511 nan 8.230 nan 0.000 0.435 262 I N -3.482 117.086 120.570 -0.004 0.000 2.761 262 I HA -0.047 4.118 4.170 -0.007 0.000 0.261 262 I C 2.020 178.122 176.117 -0.026 0.000 1.198 262 I CA 1.321 62.609 61.300 -0.019 0.000 1.482 262 I CB -0.756 37.224 38.000 -0.033 0.000 1.100 262 I HN 0.187 nan 8.210 nan 0.000 0.445 263 D N 1.872 122.251 120.400 -0.036 0.000 2.084 263 D HA -0.113 4.522 4.640 -0.007 0.000 0.194 263 D C 2.326 178.633 176.300 0.013 0.000 0.990 263 D CA 1.949 55.937 54.000 -0.020 0.000 0.826 263 D CB -0.445 40.354 40.800 -0.002 0.000 0.971 263 D HN 0.364 nan 8.370 nan 0.000 0.453 264 G N 0.827 109.642 108.800 0.026 0.000 2.491 264 G HA2 -0.263 3.693 3.960 -0.007 0.000 0.218 264 G HA3 -0.263 3.693 3.960 -0.007 0.000 0.218 264 G C 1.942 176.851 174.900 0.015 0.000 1.180 264 G CA 1.112 46.227 45.100 0.024 0.000 0.774 264 G HN 0.402 nan 8.290 nan 0.000 0.562 265 I N 0.823 121.400 120.570 0.013 0.000 2.226 265 I HA -0.172 3.994 4.170 -0.007 0.000 0.245 265 I C 2.602 178.725 176.117 0.010 0.000 1.100 265 I CA 0.877 62.184 61.300 0.012 0.000 1.374 265 I CB -0.292 37.714 38.000 0.011 0.000 1.057 265 I HN 0.073 nan 8.210 nan 0.000 0.413 266 N N 1.119 119.822 118.700 0.005 0.000 2.043 266 N HA -0.151 4.585 4.740 -0.007 0.000 0.193 266 N C 1.937 177.452 175.510 0.008 0.000 1.037 266 N CA 1.413 54.465 53.050 0.004 0.000 0.851 266 N CB -0.305 38.180 38.487 -0.004 0.000 1.027 266 N HN 0.334 nan 8.380 nan 0.000 0.422 267 R N -0.157 120.349 120.500 0.010 0.000 2.092 267 R HA 0.028 4.364 4.340 -0.007 0.000 0.231 267 R C 2.283 178.587 176.300 0.008 0.000 1.119 267 R CA 1.159 57.266 56.100 0.011 0.000 0.970 267 R CB -0.570 29.740 30.300 0.018 0.000 0.864 267 R HN 0.240 nan 8.270 nan 0.000 0.440 268 G N 0.218 109.022 108.800 0.007 0.000 2.418 268 G HA2 -0.271 3.685 3.960 -0.007 0.000 0.217 268 G HA3 -0.271 3.685 3.960 -0.007 0.000 0.217 268 G C 1.466 176.372 174.900 0.011 0.000 1.158 268 G CA 1.572 46.674 45.100 0.004 0.000 0.771 268 G HN 0.487 nan 8.290 nan 0.000 0.545 269 T N -4.313 110.250 114.554 0.016 0.000 2.966 269 T HA 0.142 4.488 4.350 -0.007 0.000 0.254 269 T C 0.772 175.486 174.700 0.023 0.000 0.961 269 T CA 0.872 62.987 62.100 0.025 0.000 0.915 269 T CB 0.330 69.218 68.868 0.033 0.000 1.186 269 T HN 0.156 nan 8.240 nan 0.000 0.505 270 D N 1.927 122.336 120.400 0.016 0.000 2.792 270 D HA -0.136 4.500 4.640 -0.007 0.000 0.231 270 D C 0.282 176.592 176.300 0.016 0.000 1.160 270 D CA 0.946 54.955 54.000 0.014 0.000 0.697 270 D CB -1.461 39.346 40.800 0.012 0.000 1.070 270 D HN 0.860 nan 8.370 nan 0.000 0.426 271 A N 0.362 123.194 122.820 0.020 0.000 2.363 271 A HA 0.448 4.764 4.320 -0.007 0.000 0.270 271 A C 0.458 178.052 177.584 0.017 0.000 1.121 271 A CA -0.561 51.490 52.037 0.023 0.000 0.800 271 A CB 0.787 19.806 19.000 0.032 0.000 1.052 271 A HN 0.272 nan 8.150 nan 0.000 0.493 272 L N 3.048 124.280 121.223 0.015 0.000 2.540 272 L HA 0.079 4.414 4.340 -0.007 0.000 0.276 272 L C 0.700 177.578 176.870 0.014 0.000 1.212 272 L CA 0.756 55.603 54.840 0.012 0.000 0.893 272 L CB -0.083 41.983 42.059 0.011 0.000 1.138 272 L HN 0.725 nan 8.230 nan 0.000 0.491 273 I N 3.520 124.097 120.570 0.012 0.000 2.556 273 I HA 0.144 4.309 4.170 -0.007 0.000 0.251 273 I C 1.478 177.605 176.117 0.016 0.000 1.105 273 I CA 0.479 61.787 61.300 0.013 0.000 1.436 273 I CB -0.580 37.426 38.000 0.010 0.000 1.139 273 I HN 0.858 nan 8.210 nan 0.000 0.438 274 G N 0.610 109.419 108.800 0.016 0.000 2.138 274 G HA2 0.221 4.177 3.960 -0.007 0.000 0.244 274 G HA3 0.221 4.177 3.960 -0.007 0.000 0.244 274 G C 1.137 176.048 174.900 0.017 0.000 1.166 274 G CA 0.474 45.585 45.100 0.018 0.000 0.902 274 G HN 0.706 nan 8.290 nan 0.000 0.460 275 G N 1.542 110.354 108.800 0.020 0.000 2.205 275 G HA2 -0.260 3.696 3.960 -0.007 0.000 0.261 275 G HA3 -0.260 3.696 3.960 -0.007 0.000 0.261 275 G C 0.605 175.517 174.900 0.019 0.000 0.980 275 G CA 0.775 45.887 45.100 0.018 0.000 0.632 275 G HN 0.800 nan 8.290 nan 0.000 0.533 276 K N 0.809 121.221 120.400 0.020 0.000 2.098 276 K HA 0.491 4.807 4.320 -0.007 0.000 0.261 276 K C 0.380 176.991 176.600 0.019 0.000 0.987 276 K CA -0.553 55.745 56.287 0.019 0.000 0.916 276 K CB 1.118 33.629 32.500 0.019 0.000 1.039 276 K HN 0.275 nan 8.250 nan 0.000 0.455 277 K N 1.324 121.734 120.400 0.016 0.000 2.297 277 K HA 0.295 4.611 4.320 -0.007 0.000 0.286 277 K C -0.419 176.184 176.600 0.004 0.000 1.053 277 K CA -0.471 55.823 56.287 0.013 0.000 0.940 277 K CB 0.967 33.474 32.500 0.010 0.000 1.019 277 K HN 0.179 nan 8.250 nan 0.000 0.475 278 V N 4.369 124.281 119.914 -0.004 0.000 2.604 278 V HA 0.340 4.456 4.120 -0.007 0.000 0.305 278 V C -0.948 175.122 176.094 -0.040 0.000 1.043 278 V CA -1.038 61.250 62.300 -0.020 0.000 0.888 278 V CB 1.764 33.573 31.823 -0.024 0.000 0.995 278 V HN 0.541 nan 8.190 nan 0.000 0.429 279 L N 6.186 127.384 121.223 -0.042 0.000 2.319 279 L HA 0.637 4.973 4.340 -0.007 0.000 0.281 279 L C -0.908 175.926 176.870 -0.059 0.000 1.005 279 L CA -0.012 54.795 54.840 -0.054 0.000 0.828 279 L CB 1.177 43.207 42.059 -0.048 0.000 1.227 279 L HN 0.420 nan 8.230 nan 0.000 0.415 280 I N 4.782 125.306 120.570 -0.077 0.000 2.330 280 I HA 0.264 4.430 4.170 -0.007 0.000 0.289 280 I C -0.468 175.626 176.117 -0.039 0.000 1.001 280 I CA -0.413 60.850 61.300 -0.062 0.000 1.193 280 I CB 1.048 38.997 38.000 -0.084 0.000 1.345 280 I HN 0.574 nan 8.210 nan 0.000 0.461 281 C N 5.100 124.385 119.300 -0.026 0.000 2.281 281 C HA 0.779 5.235 4.460 -0.007 0.000 0.336 281 C C 0.867 175.862 174.990 0.008 0.000 1.217 281 C CA -0.444 58.564 59.018 -0.017 0.000 1.730 281 C CB -0.367 27.356 27.740 -0.029 0.000 2.338 281 C HN 1.079 nan 8.230 nan 0.000 0.521 282 G N 2.286 111.105 108.800 0.032 0.000 2.911 282 G HA2 -0.058 3.898 3.960 -0.007 0.000 0.686 282 G HA3 -0.058 3.898 3.960 -0.007 0.000 0.686 282 G C -1.182 173.791 174.900 0.122 0.000 1.136 282 G CA -0.666 44.468 45.100 0.057 0.000 0.764 282 G HN 0.794 nan 8.290 nan 0.000 0.626 283 Y N 2.506 122.788 120.300 -0.031 0.000 2.629 283 Y HA 0.522 5.067 4.550 -0.008 0.000 0.282 283 Y C 1.228 177.114 175.900 -0.022 0.000 0.994 283 Y CA 0.337 58.418 58.100 -0.031 0.000 1.126 283 Y CB 0.129 38.582 38.460 -0.012 0.000 1.187 283 Y HN 0.961 nan 8.280 nan 0.000 0.600 284 G N -0.028 108.719 108.800 -0.089 0.000 2.504 284 G HA2 0.010 3.965 3.960 -0.007 0.000 0.257 284 G HA3 0.010 3.965 3.960 -0.007 0.000 0.257 284 G C 0.576 175.336 174.900 -0.234 0.000 1.451 284 G CA 0.029 45.054 45.100 -0.125 0.000 1.059 284 G HN 0.229 nan 8.290 nan 0.000 0.550 285 D N -1.070 119.224 120.400 -0.177 0.000 2.123 285 D HA -0.132 4.504 4.640 -0.007 0.000 0.196 285 D C 2.735 178.907 176.300 -0.213 0.000 0.992 285 D CA 0.954 54.825 54.000 -0.216 0.000 0.833 285 D CB -0.277 40.427 40.800 -0.160 0.000 0.954 285 D HN 0.052 nan 8.370 nan 0.000 0.455 286 V N 0.959 120.792 119.914 -0.135 0.000 2.307 286 V HA -0.140 3.975 4.120 -0.007 0.000 0.245 286 V C 2.584 178.607 176.094 -0.117 0.000 1.045 286 V CA 2.010 64.255 62.300 -0.092 0.000 1.024 286 V CB -1.001 30.804 31.823 -0.029 0.000 0.651 286 V HN 0.224 nan 8.190 nan 0.000 0.449 287 G N -0.327 108.392 108.800 -0.135 0.000 2.418 287 G HA2 -0.250 3.706 3.960 -0.007 0.000 0.217 287 G HA3 -0.250 3.706 3.960 -0.007 0.000 0.217 287 G C 1.640 176.392 174.900 -0.247 0.000 1.158 287 G CA 0.945 45.971 45.100 -0.122 0.000 0.771 287 G HN 0.463 nan 8.290 nan 0.000 0.545 288 K N 0.073 120.149 120.400 -0.540 0.000 2.034 288 K HA -0.115 4.201 4.320 -0.007 0.000 0.214 288 K C 2.744 179.201 176.600 -0.238 0.000 1.051 288 K CA 1.337 57.264 56.287 -0.601 0.000 0.931 288 K CB -0.590 31.534 32.500 -0.627 0.000 0.715 288 K HN 0.273 nan 8.250 nan 0.000 0.446 289 G N 0.848 109.521 108.800 -0.213 0.000 2.440 289 G HA2 -0.282 3.674 3.960 -0.007 0.000 0.218 289 G HA3 -0.282 3.674 3.960 -0.007 0.000 0.218 289 G C 1.658 176.522 174.900 -0.060 0.000 1.154 289 G CA 1.136 46.160 45.100 -0.126 0.000 0.767 289 G HN 0.346 nan 8.290 nan 0.000 0.552 290 C N 0.962 120.220 119.300 -0.069 0.000 2.413 290 C HA 0.068 4.524 4.460 -0.007 0.000 0.277 290 C C 3.561 178.513 174.990 -0.063 0.000 1.228 290 C CA 1.076 60.065 59.018 -0.049 0.000 1.731 290 C CB -1.115 26.595 27.740 -0.049 0.000 2.042 290 C HN 0.586 nan 8.230 nan 0.000 0.468 291 A N 0.216 122.973 122.820 -0.104 0.000 1.892 291 A HA -0.292 4.024 4.320 -0.007 0.000 0.218 291 A C 2.110 179.683 177.584 -0.018 0.000 1.188 291 A CA 2.255 54.155 52.037 -0.228 0.000 0.631 291 A CB -0.814 17.920 19.000 -0.444 0.000 0.822 291 A HN 0.757 nan 8.150 nan 0.000 0.447 292 E N -0.258 119.994 120.200 0.086 0.000 2.051 292 E HA -0.130 4.216 4.350 -0.007 0.000 0.192 292 E C 2.172 178.832 176.600 0.101 0.000 0.991 292 E CA 1.161 57.653 56.400 0.154 0.000 0.799 292 E CB -0.316 29.462 29.700 0.130 0.000 0.748 292 E HN 0.530 nan 8.360 nan 0.000 0.449 293 A N 1.202 124.054 122.820 0.054 0.000 1.873 293 A HA -0.237 4.079 4.320 -0.007 0.000 0.218 293 A C 2.223 179.827 177.584 0.032 0.000 1.193 293 A CA 2.086 54.145 52.037 0.036 0.000 0.629 293 A CB -0.539 18.470 19.000 0.016 0.000 0.826 293 A HN 0.312 nan 8.150 nan 0.000 0.447 294 M N -0.497 119.114 119.600 0.019 0.000 2.086 294 M HA -0.131 4.344 4.480 -0.007 0.000 0.261 294 M C 2.137 178.470 176.300 0.055 0.000 1.067 294 M CA 2.023 57.333 55.300 0.017 0.000 1.116 294 M CB -1.207 31.382 32.600 -0.019 0.000 1.348 294 M HN 0.576 nan 8.290 nan 0.000 0.407 295 K N -0.029 120.434 120.400 0.105 0.000 2.057 295 K HA -0.125 4.191 4.320 -0.007 0.000 0.207 295 K C 1.960 178.623 176.600 0.105 0.000 1.049 295 K CA 1.645 58.032 56.287 0.166 0.000 0.931 295 K CB -0.393 32.294 32.500 0.311 0.000 0.714 295 K HN 0.404 nan 8.250 nan 0.000 0.440 296 G N 0.280 109.133 108.800 0.088 0.000 2.470 296 G HA2 -0.197 3.759 3.960 -0.007 0.000 0.220 296 G HA3 -0.197 3.759 3.960 -0.007 0.000 0.220 296 G C 1.235 176.159 174.900 0.040 0.000 1.121 296 G CA 0.217 45.353 45.100 0.059 0.000 0.766 296 G HN 0.312 nan 8.290 nan 0.000 0.553 297 Q N -0.205 119.617 119.800 0.037 0.000 2.320 297 Q HA 0.181 4.517 4.340 -0.007 0.000 0.201 297 Q C 1.606 177.623 176.000 0.028 0.000 0.910 297 Q CA 0.540 56.358 55.803 0.025 0.000 0.946 297 Q CB 0.567 29.314 28.738 0.015 0.000 1.062 297 Q HN 0.534 nan 8.270 nan 0.000 0.503 298 G N 0.580 109.404 108.800 0.039 0.000 2.141 298 G HA2 -0.270 3.686 3.960 -0.007 0.000 0.242 298 G HA3 -0.270 3.686 3.960 -0.007 0.000 0.242 298 G C 0.352 175.277 174.900 0.041 0.000 0.982 298 G CA 0.144 45.267 45.100 0.037 0.000 0.662 298 G HN 0.546 nan 8.290 nan 0.000 0.527 299 A N -0.201 122.648 122.820 0.048 0.000 2.366 299 A HA 0.721 5.037 4.320 -0.007 0.000 0.249 299 A C 0.795 178.419 177.584 0.066 0.000 1.084 299 A CA 0.002 52.066 52.037 0.046 0.000 0.794 299 A CB 0.311 19.331 19.000 0.032 0.000 1.034 299 A HN 0.502 nan 8.150 nan 0.000 0.491 300 R N 0.963 121.495 120.500 0.054 0.000 2.391 300 R HA 0.380 4.716 4.340 -0.007 0.000 0.310 300 R C -1.206 175.135 176.300 0.067 0.000 1.174 300 R CA -0.318 55.822 56.100 0.067 0.000 1.118 300 R CB 0.697 31.023 30.300 0.044 0.000 1.134 300 R HN 0.423 nan 8.270 nan 0.000 0.524 301 V N 2.290 122.275 119.914 0.118 0.000 2.465 301 V HA 0.249 4.365 4.120 -0.007 0.000 0.279 301 V C 0.296 176.422 176.094 0.054 0.000 1.045 301 V CA -0.216 62.102 62.300 0.029 0.000 0.938 301 V CB 1.587 33.331 31.823 -0.131 0.000 0.986 301 V HN 0.677 nan 8.190 nan 0.000 0.467 302 S N 2.991 118.671 115.700 -0.033 0.000 2.638 302 S HA 0.836 5.302 4.470 -0.007 0.000 0.302 302 S C -0.689 173.849 174.600 -0.104 0.000 1.096 302 S CA -0.664 57.519 58.200 -0.029 0.000 0.953 302 S CB 2.230 65.423 63.200 -0.012 0.000 1.107 302 S HN 0.446 nan 8.310 nan 0.000 0.503 303 V N 1.660 121.520 119.914 -0.091 0.000 2.789 303 V HA 0.698 4.814 4.120 -0.007 0.000 0.311 303 V C -0.053 176.002 176.094 -0.065 0.000 1.073 303 V CA -0.765 61.470 62.300 -0.109 0.000 0.921 303 V CB 2.197 33.898 31.823 -0.202 0.000 1.009 303 V HN 1.062 nan 8.190 nan 0.000 0.426 304 T N 0.739 115.268 114.554 -0.043 0.000 2.888 304 T HA 0.848 5.194 4.350 -0.007 0.000 0.284 304 T C -0.858 173.839 174.700 -0.004 0.000 1.017 304 T CA -0.568 61.513 62.100 -0.031 0.000 1.022 304 T CB 2.324 71.167 68.868 -0.041 0.000 1.013 304 T HN 0.611 nan 8.240 nan 0.000 0.465 305 E N 1.010 121.209 120.200 -0.002 0.000 2.390 305 E HA 0.290 4.635 4.350 -0.007 0.000 0.280 305 E C 0.427 177.033 176.600 0.010 0.000 0.992 305 E CA -0.553 55.858 56.400 0.018 0.000 0.790 305 E CB 2.018 31.739 29.700 0.036 0.000 1.248 305 E HN 0.811 nan 8.360 nan 0.000 0.447 306 I N -2.149 118.430 120.570 0.015 0.000 3.427 306 I HA 0.271 4.437 4.170 -0.007 0.000 0.288 306 I C 0.678 176.801 176.117 0.011 0.000 1.249 306 I CA 0.239 61.544 61.300 0.009 0.000 1.421 306 I CB 0.359 38.364 38.000 0.008 0.000 1.086 306 I HN 0.067 nan 8.210 nan 0.000 0.448 307 D N 2.758 123.170 120.400 0.021 0.000 2.329 307 D HA 0.246 4.881 4.640 -0.007 0.000 0.232 307 D C -1.654 174.660 176.300 0.023 0.000 1.088 307 D CA -2.454 51.559 54.000 0.021 0.000 0.835 307 D CB 2.035 42.852 40.800 0.028 0.000 1.078 307 D HN -0.036 nan 8.370 nan 0.000 0.495 308 P HA -0.068 nan 4.420 nan 0.000 0.221 308 P C 1.796 179.106 177.300 0.017 0.000 1.150 308 P CA 0.631 63.737 63.100 0.010 0.000 0.800 308 P CB 0.643 32.346 31.700 0.004 0.000 0.787 309 I N 0.284 120.868 120.570 0.023 0.000 2.142 309 I HA -0.227 3.939 4.170 -0.007 0.000 0.240 309 I C 2.445 178.596 176.117 0.057 0.000 1.078 309 I CA 1.380 62.698 61.300 0.030 0.000 1.343 309 I CB -0.878 37.136 38.000 0.024 0.000 1.046 309 I HN -0.052 nan 8.210 nan 0.000 0.405 310 N N 1.145 119.892 118.700 0.078 0.000 2.120 310 N HA -0.171 4.565 4.740 -0.007 0.000 0.188 310 N C 1.981 177.576 175.510 0.141 0.000 1.024 310 N CA 1.604 54.748 53.050 0.157 0.000 0.852 310 N CB -0.200 38.385 38.487 0.162 0.000 1.003 310 N HN 0.363 nan 8.380 nan 0.000 0.424 311 A N 1.567 124.420 122.820 0.054 0.000 1.902 311 A HA -0.122 4.194 4.320 -0.007 0.000 0.217 311 A C 2.232 179.797 177.584 -0.033 0.000 1.181 311 A CA 0.979 53.008 52.037 -0.013 0.000 0.623 311 A CB -0.673 18.320 19.000 -0.011 0.000 0.818 311 A HN 0.190 nan 8.150 nan 0.000 0.443 312 L N -0.012 121.211 121.223 -0.001 0.000 2.046 312 L HA -0.200 4.135 4.340 -0.007 0.000 0.208 312 L C 2.546 179.416 176.870 0.000 0.000 1.077 312 L CA 2.209 57.045 54.840 -0.006 0.000 0.747 312 L CB -0.765 41.296 42.059 0.003 0.000 0.896 312 L HN 0.519 nan 8.230 nan 0.000 0.432 313 Q N -0.782 119.046 119.800 0.047 0.000 2.077 313 Q HA -0.245 4.091 4.340 -0.007 0.000 0.206 313 Q C 2.244 178.263 176.000 0.032 0.000 0.989 313 Q CA 1.885 57.751 55.803 0.104 0.000 0.853 313 Q CB -0.488 28.403 28.738 0.256 0.000 0.907 313 Q HN 0.673 nan 8.270 nan 0.000 0.418 314 A N 0.761 123.451 122.820 -0.217 0.000 1.933 314 A HA -0.180 4.136 4.320 -0.007 0.000 0.218 314 A C 2.068 179.555 177.584 -0.162 0.000 1.175 314 A CA 1.418 53.158 52.037 -0.494 0.000 0.628 314 A CB -0.474 17.965 19.000 -0.935 0.000 0.814 314 A HN 0.293 nan 8.150 nan 0.000 0.444 315 M N -1.306 118.221 119.600 -0.122 0.000 2.099 315 M HA -0.115 4.360 4.480 -0.007 0.000 0.262 315 M C 2.055 178.285 176.300 -0.116 0.000 1.067 315 M CA 1.220 56.462 55.300 -0.097 0.000 1.124 315 M CB -0.470 32.091 32.600 -0.064 0.000 1.353 315 M HN 0.271 nan 8.290 nan 0.000 0.410 316 M N -0.043 119.507 119.600 -0.084 0.000 2.358 316 M HA -0.136 4.340 4.480 -0.007 0.000 0.264 316 M C 1.174 177.404 176.300 -0.116 0.000 1.064 316 M CA 1.516 56.770 55.300 -0.076 0.000 1.093 316 M CB -1.243 31.339 32.600 -0.031 0.000 1.401 316 M HN 0.268 nan 8.290 nan 0.000 0.440 317 E N -0.698 119.401 120.200 -0.168 0.000 2.479 317 E HA 0.243 4.588 4.350 -0.007 0.000 0.193 317 E C 1.009 177.183 176.600 -0.711 0.000 1.049 317 E CA 0.346 56.573 56.400 -0.288 0.000 0.870 317 E CB 0.099 29.773 29.700 -0.043 0.000 0.944 317 E HN 0.623 nan 8.360 nan 0.000 0.492 318 G N 0.509 108.977 108.800 -0.553 0.000 2.144 318 G HA2 -0.232 3.723 3.960 -0.007 0.000 0.218 318 G HA3 -0.232 3.723 3.960 -0.007 0.000 0.218 318 G C -0.304 174.258 174.900 -0.563 0.000 0.988 318 G CA -0.410 44.365 45.100 -0.542 0.000 0.659 318 G HN 0.134 nan 8.290 nan 0.000 0.522 319 F N 1.587 121.481 119.950 -0.094 0.000 2.458 319 F HA 0.541 5.064 4.527 -0.008 0.000 0.336 319 F C 0.370 176.103 175.800 -0.112 0.000 1.114 319 F CA -1.889 56.045 58.000 -0.109 0.000 0.987 319 F CB 1.066 39.968 39.000 -0.163 0.000 1.130 319 F HN -0.137 nan 8.300 nan 0.000 0.458 320 D N 1.663 122.125 120.400 0.102 0.000 2.423 320 D HA 0.188 4.824 4.640 -0.007 0.000 0.238 320 D C -0.333 175.974 176.300 0.011 0.000 1.142 320 D CA 0.269 54.287 54.000 0.030 0.000 0.884 320 D CB 1.310 42.123 40.800 0.021 0.000 1.199 320 D HN 0.122 nan 8.370 nan 0.000 0.438 321 V N 2.672 122.576 119.914 -0.017 0.000 2.370 321 V HA 0.432 4.548 4.120 -0.007 0.000 0.283 321 V C 0.333 176.412 176.094 -0.026 0.000 1.023 321 V CA -0.544 61.736 62.300 -0.034 0.000 0.857 321 V CB 1.380 33.176 31.823 -0.045 0.000 0.985 321 V HN 0.426 nan 8.190 nan 0.000 0.443 322 V N 1.932 121.828 119.914 -0.030 0.000 3.159 322 V HA 0.862 4.978 4.120 -0.007 0.000 0.308 322 V C -0.104 175.969 176.094 -0.035 0.000 1.190 322 V CA -0.550 61.733 62.300 -0.028 0.000 1.037 322 V CB 2.151 33.958 31.823 -0.027 0.000 1.060 322 V HN 0.820 nan 8.190 nan 0.000 0.437 323 T N -0.683 113.850 114.554 -0.035 0.000 2.918 323 T HA 0.508 4.854 4.350 -0.007 0.000 0.283 323 T C 1.112 175.766 174.700 -0.075 0.000 1.001 323 T CA 0.141 62.214 62.100 -0.046 0.000 1.041 323 T CB 1.474 70.324 68.868 -0.029 0.000 1.028 323 T HN 0.860 nan 8.240 nan 0.000 0.511 324 V N 1.805 121.644 119.914 -0.125 0.000 2.250 324 V HA -0.203 3.913 4.120 -0.007 0.000 0.250 324 V C 2.757 178.746 176.094 -0.176 0.000 1.060 324 V CA 2.335 64.499 62.300 -0.227 0.000 1.030 324 V CB -1.135 30.407 31.823 -0.468 0.000 0.643 324 V HN 0.925 nan 8.190 nan 0.000 0.445 325 E N 0.289 120.430 120.200 -0.097 0.000 2.130 325 E HA -0.261 4.085 4.350 -0.007 0.000 0.196 325 E C 2.218 178.815 176.600 -0.005 0.000 0.998 325 E CA 1.732 58.137 56.400 0.008 0.000 0.806 325 E CB -0.320 29.414 29.700 0.057 0.000 0.738 325 E HN 0.898 nan 8.360 nan 0.000 0.459 326 E N -0.400 119.788 120.200 -0.021 0.000 2.299 326 E HA 0.018 4.364 4.350 -0.007 0.000 0.193 326 E C 1.576 178.164 176.600 -0.020 0.000 0.998 326 E CA 0.957 57.348 56.400 -0.015 0.000 0.851 326 E CB 0.121 29.812 29.700 -0.014 0.000 0.795 326 E HN 0.198 nan 8.360 nan 0.000 0.492 327 A N 0.558 123.358 122.820 -0.034 0.000 2.192 327 A HA 0.199 4.515 4.320 -0.007 0.000 0.208 327 A C 1.892 179.456 177.584 -0.033 0.000 1.220 327 A CA -0.136 51.882 52.037 -0.032 0.000 0.900 327 A CB -0.086 18.891 19.000 -0.038 0.000 0.937 327 A HN 0.244 nan 8.150 nan 0.000 0.487 328 I N 0.905 121.448 120.570 -0.045 0.000 2.264 328 I HA -0.165 4.001 4.170 -0.007 0.000 0.248 328 I C 2.192 178.301 176.117 -0.014 0.000 1.111 328 I CA 1.709 62.986 61.300 -0.039 0.000 1.382 328 I CB -0.353 37.616 38.000 -0.051 0.000 1.060 328 I HN 0.234 nan 8.210 nan 0.000 0.418 329 G N -0.929 107.866 108.800 -0.008 0.000 2.443 329 G HA2 -0.195 3.761 3.960 -0.007 0.000 0.219 329 G HA3 -0.195 3.761 3.960 -0.007 0.000 0.219 329 G C 1.306 176.206 174.900 0.001 0.000 1.131 329 G CA 0.924 46.022 45.100 -0.004 0.000 0.775 329 G HN 0.371 nan 8.290 nan 0.000 0.547 330 D N -0.077 120.322 120.400 -0.001 0.000 2.407 330 D HA 0.292 4.928 4.640 -0.007 0.000 0.208 330 D C 1.264 177.567 176.300 0.005 0.000 1.083 330 D CA -0.018 53.984 54.000 0.004 0.000 0.844 330 D CB 0.595 41.396 40.800 0.002 0.000 0.967 330 D HN 0.244 nan 8.370 nan 0.000 0.506 331 A N 0.989 123.810 122.820 0.001 0.000 2.450 331 A HA 0.105 4.421 4.320 -0.007 0.000 0.255 331 A C 0.956 178.547 177.584 0.013 0.000 1.096 331 A CA -0.046 51.992 52.037 0.001 0.000 0.778 331 A CB 0.500 19.494 19.000 -0.011 0.000 1.031 331 A HN -0.086 nan 8.150 nan 0.000 0.494 332 D N 1.310 121.720 120.400 0.016 0.000 2.213 332 D HA 0.093 4.729 4.640 -0.007 0.000 0.205 332 D C 0.210 176.526 176.300 0.027 0.000 0.961 332 D CA 1.479 55.496 54.000 0.027 0.000 0.853 332 D CB 0.206 41.022 40.800 0.026 0.000 0.967 332 D HN 0.579 nan 8.370 nan 0.000 0.496 333 I N 0.503 121.082 120.570 0.015 0.000 2.619 333 I HA 0.215 4.381 4.170 -0.007 0.000 0.292 333 I C -1.048 175.068 176.117 -0.001 0.000 1.100 333 I CA -0.771 60.536 61.300 0.011 0.000 1.043 333 I CB 3.309 41.314 38.000 0.010 0.000 1.239 333 I HN -0.413 nan 8.210 nan 0.000 0.420 334 V N 6.411 126.325 119.914 -0.000 0.000 2.443 334 V HA 0.462 4.578 4.120 -0.007 0.000 0.293 334 V C -0.503 175.586 176.094 -0.008 0.000 1.021 334 V CA -0.630 61.663 62.300 -0.012 0.000 0.848 334 V CB 2.100 33.914 31.823 -0.014 0.000 0.998 334 V HN 0.402 nan 8.190 nan 0.000 0.424 335 V N 3.800 123.704 119.914 -0.016 0.000 2.487 335 V HA 0.553 4.669 4.120 -0.007 0.000 0.298 335 V C 0.303 176.389 176.094 -0.012 0.000 1.028 335 V CA -0.555 61.739 62.300 -0.010 0.000 0.860 335 V CB 2.277 34.094 31.823 -0.011 0.000 0.991 335 V HN 0.966 nan 8.190 nan 0.000 0.427 336 T N 1.328 115.881 114.554 -0.002 0.000 2.799 336 T HA 0.728 5.074 4.350 -0.007 0.000 0.286 336 T C 0.156 174.861 174.700 0.008 0.000 0.973 336 T CA -0.048 62.053 62.100 0.001 0.000 1.035 336 T CB 1.666 70.540 68.868 0.009 0.000 0.932 336 T HN 1.037 nan 8.240 nan 0.000 0.469 337 A N 2.564 125.388 122.820 0.007 0.000 2.843 337 A HA 0.462 4.778 4.320 -0.007 0.000 0.248 337 A C 1.345 178.937 177.584 0.013 0.000 0.904 337 A CA -0.027 52.014 52.037 0.008 0.000 1.091 337 A CB -0.223 18.773 19.000 -0.006 0.000 1.208 337 A HN 0.978 nan 8.150 nan 0.000 0.476 338 T N -4.734 109.834 114.554 0.023 0.000 3.040 338 T HA 0.383 4.729 4.350 -0.007 0.000 0.252 338 T C 1.658 176.379 174.700 0.036 0.000 1.064 338 T CA 1.124 63.240 62.100 0.026 0.000 1.110 338 T CB 0.042 68.925 68.868 0.026 0.000 0.921 338 T HN 1.776 nan 8.240 nan 0.000 0.480 339 G N 1.586 110.417 108.800 0.052 0.000 2.162 339 G HA2 -0.264 3.692 3.960 -0.007 0.000 0.260 339 G HA3 -0.264 3.692 3.960 -0.007 0.000 0.260 339 G C 0.051 174.999 174.900 0.081 0.000 0.976 339 G CA 0.314 45.458 45.100 0.072 0.000 0.655 339 G HN 0.789 nan 8.290 nan 0.000 0.533 340 N N 0.319 119.057 118.700 0.063 0.000 2.592 340 N HA 0.661 5.397 4.740 -0.007 0.000 0.292 340 N C 0.171 175.712 175.510 0.051 0.000 1.260 340 N CA -0.300 52.779 53.050 0.049 0.000 0.910 340 N CB 1.084 39.589 38.487 0.030 0.000 1.257 340 N HN 0.580 nan 8.380 nan 0.000 0.569 341 K N -0.540 119.878 120.400 0.030 0.000 2.185 341 K HA 0.480 4.796 4.320 -0.007 0.000 0.240 341 K C -1.027 175.583 176.600 0.016 0.000 0.983 341 K CA -0.500 55.800 56.287 0.021 0.000 0.873 341 K CB 0.976 33.473 32.500 -0.005 0.000 1.118 341 K HN 0.357 nan 8.250 nan 0.000 0.441 342 D N 0.493 120.903 120.400 0.017 0.000 2.800 342 D HA -0.137 4.499 4.640 -0.007 0.000 0.232 342 D C 0.661 176.990 176.300 0.047 0.000 1.137 342 D CA 0.524 54.538 54.000 0.024 0.000 0.718 342 D CB -0.817 39.988 40.800 0.009 0.000 1.084 342 D HN 0.524 nan 8.370 nan 0.000 0.432 343 I N -0.488 120.108 120.570 0.042 0.000 2.235 343 I HA -0.069 4.096 4.170 -0.007 0.000 0.241 343 I C 1.378 177.526 176.117 0.053 0.000 1.085 343 I CA 0.936 62.255 61.300 0.032 0.000 1.378 343 I CB -0.138 37.867 38.000 0.009 0.000 1.076 343 I HN 0.102 nan 8.210 nan 0.000 0.415 344 I N 3.001 123.616 120.570 0.076 0.000 2.405 344 I HA 0.271 4.436 4.170 -0.007 0.000 0.280 344 I C 0.051 176.270 176.117 0.171 0.000 1.027 344 I CA -0.299 61.082 61.300 0.135 0.000 1.161 344 I CB 1.037 39.060 38.000 0.040 0.000 1.300 344 I HN 0.014 nan 8.210 nan 0.000 0.463 345 M N 4.344 124.120 119.600 0.293 0.000 2.371 345 M HA 0.226 4.702 4.480 -0.007 0.000 0.301 345 M C 1.289 177.566 176.300 -0.040 0.000 1.173 345 M CA -0.749 54.566 55.300 0.024 0.000 1.020 345 M CB 1.065 33.598 32.600 -0.112 0.000 1.490 345 M HN 0.410 nan 8.290 nan 0.000 0.485 346 L N 1.682 122.864 121.223 -0.069 0.000 2.043 346 L HA -0.214 4.122 4.340 -0.007 0.000 0.212 346 L C 2.205 179.006 176.870 -0.114 0.000 1.075 346 L CA 2.205 57.012 54.840 -0.055 0.000 0.752 346 L CB -0.843 41.198 42.059 -0.029 0.000 0.891 346 L HN 0.879 nan 8.230 nan 0.000 0.432 347 E N -1.499 118.585 120.200 -0.193 0.000 2.118 347 E HA -0.291 4.055 4.350 -0.007 0.000 0.195 347 E C 1.992 178.470 176.600 -0.203 0.000 0.992 347 E CA 1.726 57.986 56.400 -0.234 0.000 0.804 347 E CB -0.368 29.160 29.700 -0.286 0.000 0.741 347 E HN 0.767 nan 8.360 nan 0.000 0.458 348 H N 0.373 119.398 119.070 -0.075 0.000 2.326 348 H HA -0.051 4.501 4.556 -0.007 0.000 0.301 348 H C 2.286 177.560 175.328 -0.091 0.000 1.081 348 H CA 1.584 57.590 56.048 -0.071 0.000 1.334 348 H CB -0.046 29.688 29.762 -0.048 0.000 1.385 348 H HN 0.191 nan 8.280 nan 0.000 0.504 349 I N 0.962 121.549 120.570 0.029 0.000 2.208 349 I HA -0.273 3.893 4.170 -0.007 0.000 0.245 349 I C 2.042 178.045 176.117 -0.190 0.000 1.097 349 I CA 1.417 62.704 61.300 -0.022 0.000 1.363 349 I CB -0.284 37.735 38.000 0.032 0.000 1.051 349 I HN 0.211 nan 8.210 nan 0.000 0.413 350 K N 0.830 121.010 120.400 -0.367 0.000 2.211 350 K HA -0.063 4.253 4.320 -0.007 0.000 0.203 350 K C 2.025 178.432 176.600 -0.322 0.000 1.050 350 K CA 1.184 57.096 56.287 -0.626 0.000 0.945 350 K CB -0.106 32.047 32.500 -0.578 0.000 0.732 350 K HN 0.324 nan 8.250 nan 0.000 0.451 351 A N 0.526 123.248 122.820 -0.164 0.000 2.169 351 A HA 0.079 4.395 4.320 -0.007 0.000 0.212 351 A C 0.814 178.368 177.584 -0.050 0.000 1.153 351 A CA 0.177 52.164 52.037 -0.082 0.000 0.756 351 A CB -0.201 18.784 19.000 -0.025 0.000 0.813 351 A HN 0.144 nan 8.150 nan 0.000 0.471 352 M N 0.920 120.491 119.600 -0.048 0.000 2.245 352 M HA 0.172 4.648 4.480 -0.007 0.000 0.330 352 M C 0.571 176.875 176.300 0.006 0.000 1.098 352 M CA -0.046 55.249 55.300 -0.008 0.000 1.172 352 M CB 0.673 33.280 32.600 0.011 0.000 1.467 352 M HN 0.384 nan 8.290 nan 0.000 0.454 353 K N 0.509 120.923 120.400 0.025 0.000 2.120 353 K HA 0.194 4.510 4.320 -0.007 0.000 0.245 353 K C -0.522 176.123 176.600 0.074 0.000 1.024 353 K CA -0.847 55.466 56.287 0.042 0.000 0.906 353 K CB 0.435 32.959 32.500 0.040 0.000 1.051 353 K HN 0.389 nan 8.250 nan 0.000 0.491 354 D N 0.722 121.182 120.400 0.099 0.000 2.458 354 D HA -0.045 4.591 4.640 -0.007 0.000 0.243 354 D C -0.099 176.343 176.300 0.236 0.000 1.146 354 D CA 0.788 54.887 54.000 0.165 0.000 0.877 354 D CB -0.042 40.868 40.800 0.184 0.000 1.176 354 D HN 0.782 nan 8.370 nan 0.000 0.461 355 H N 0.022 119.133 119.070 0.067 0.000 3.047 355 H HA -0.215 4.337 4.556 -0.007 0.000 0.263 355 H C 0.149 175.509 175.328 0.053 0.000 1.168 355 H CA 0.623 56.706 56.048 0.059 0.000 1.152 355 H CB -1.546 28.243 29.762 0.044 0.000 1.278 355 H HN 0.489 nan 8.280 nan 0.000 0.339 356 A N 0.899 123.780 122.820 0.101 0.000 2.466 356 A HA 0.437 4.753 4.320 -0.007 0.000 0.238 356 A C 0.740 178.358 177.584 0.057 0.000 1.074 356 A CA 0.147 52.226 52.037 0.070 0.000 0.774 356 A CB 0.382 19.414 19.000 0.052 0.000 1.015 356 A HN 0.304 nan 8.150 nan 0.000 0.498 357 I N 0.943 121.543 120.570 0.050 0.000 2.412 357 I HA 0.401 4.566 4.170 -0.007 0.000 0.296 357 I C -0.560 175.579 176.117 0.036 0.000 0.987 357 I CA -0.480 60.847 61.300 0.045 0.000 1.180 357 I CB 1.673 39.699 38.000 0.042 0.000 1.340 357 I HN 0.545 nan 8.210 nan 0.000 0.455 358 L N 5.990 127.237 121.223 0.041 0.000 2.356 358 L HA 0.931 5.267 4.340 -0.007 0.000 0.277 358 L C -0.343 176.547 176.870 0.033 0.000 0.996 358 L CA 0.156 55.015 54.840 0.032 0.000 0.822 358 L CB 1.518 43.596 42.059 0.031 0.000 1.256 358 L HN 0.652 nan 8.230 nan 0.000 0.413 359 G N 2.686 111.501 108.800 0.024 0.000 2.690 359 G HA2 0.402 4.358 3.960 -0.007 0.000 0.291 359 G HA3 0.402 4.358 3.960 -0.007 0.000 0.291 359 G C -1.982 172.931 174.900 0.022 0.000 1.403 359 G CA -0.789 44.327 45.100 0.028 0.000 0.864 359 G HN 0.690 nan 8.290 nan 0.000 0.480 360 N N -0.220 118.497 118.700 0.029 0.000 2.372 360 N HA 0.490 5.226 4.740 -0.007 0.000 0.291 360 N C -0.036 175.486 175.510 0.020 0.000 1.024 360 N CA -0.800 52.266 53.050 0.026 0.000 0.873 360 N CB 1.863 40.371 38.487 0.035 0.000 1.206 360 N HN 0.339 nan 8.380 nan 0.000 0.486 361 I N 1.371 121.951 120.570 0.016 0.000 4.240 361 I HA 0.446 4.612 4.170 -0.007 0.000 0.331 361 I C 0.771 176.896 176.117 0.012 0.000 1.381 361 I CA -0.372 60.935 61.300 0.012 0.000 1.136 361 I CB -0.062 37.950 38.000 0.019 0.000 1.137 361 I HN 0.641 nan 8.210 nan 0.000 0.411 362 G N -0.765 108.047 108.800 0.019 0.000 2.634 362 G HA2 -0.072 3.883 3.960 -0.007 0.000 0.255 362 G HA3 -0.072 3.883 3.960 -0.007 0.000 0.255 362 G C 0.437 175.344 174.900 0.011 0.000 1.205 362 G CA 0.015 45.134 45.100 0.031 0.000 0.884 362 G HN 0.420 nan 8.290 nan 0.000 0.549 363 H N -0.448 118.562 119.070 -0.101 0.000 2.387 363 H HA 0.055 4.607 4.556 -0.007 0.000 0.299 363 H C 0.062 175.198 175.328 -0.321 0.000 1.090 363 H CA 1.139 57.031 56.048 -0.260 0.000 1.332 363 H CB -0.031 29.461 29.762 -0.451 0.000 1.386 363 H HN 0.226 nan 8.280 nan 0.000 0.516 364 F N 0.307 120.254 119.950 -0.005 0.000 2.538 364 F HA 0.168 4.691 4.527 -0.007 0.000 0.325 364 F C 1.276 177.052 175.800 -0.039 0.000 1.066 364 F CA -1.078 56.887 58.000 -0.058 0.000 0.946 364 F CB 1.333 40.348 39.000 0.025 0.000 1.199 364 F HN 0.173 nan 8.300 nan 0.000 0.473 365 D N -0.119 120.396 120.400 0.192 0.000 2.310 365 D HA -0.171 4.465 4.640 -0.007 0.000 0.212 365 D C 0.959 177.305 176.300 0.076 0.000 0.965 365 D CA 0.913 54.971 54.000 0.098 0.000 0.879 365 D CB -0.494 40.347 40.800 0.068 0.000 0.921 365 D HN 0.550 nan 8.370 nan 0.000 0.510 366 N N 1.490 120.239 118.700 0.081 0.000 2.571 366 N HA -0.164 4.572 4.740 -0.007 0.000 0.189 366 N C 1.169 176.704 175.510 0.040 0.000 1.154 366 N CA 0.373 53.444 53.050 0.034 0.000 0.907 366 N CB -0.420 38.061 38.487 -0.011 0.000 0.977 366 N HN 0.334 nan 8.380 nan 0.000 0.449 367 E N 0.121 120.358 120.200 0.062 0.000 2.118 367 E HA -0.062 4.284 4.350 -0.007 0.000 0.195 367 E C 0.219 176.839 176.600 0.033 0.000 0.992 367 E CA 0.765 57.193 56.400 0.047 0.000 0.804 367 E CB 0.081 29.811 29.700 0.050 0.000 0.741 367 E HN 0.486 nan 8.360 nan 0.000 0.458 368 I N 1.691 122.278 120.570 0.029 0.000 2.377 368 I HA 0.041 4.207 4.170 -0.007 0.000 0.293 368 I C 0.022 176.139 176.117 0.001 0.000 0.987 368 I CA -0.637 60.672 61.300 0.016 0.000 1.185 368 I CB 1.468 39.474 38.000 0.010 0.000 1.341 368 I HN -0.217 nan 8.210 nan 0.000 0.455 369 D N 6.784 127.179 120.400 -0.007 0.000 2.662 369 D HA 0.032 4.668 4.640 -0.007 0.000 0.228 369 D C 1.118 177.381 176.300 -0.062 0.000 1.093 369 D CA 0.170 54.154 54.000 -0.026 0.000 1.075 369 D CB 0.488 41.274 40.800 -0.023 0.000 1.122 369 D HN 0.324 nan 8.370 nan 0.000 0.475 370 M N 1.029 120.595 119.600 -0.056 0.000 2.132 370 M HA -0.072 4.403 4.480 -0.007 0.000 0.263 370 M C 2.040 178.287 176.300 -0.087 0.000 1.065 370 M CA 0.854 56.102 55.300 -0.088 0.000 1.122 370 M CB -1.164 31.423 32.600 -0.021 0.000 1.365 370 M HN 0.405 nan 8.290 nan 0.000 0.411 371 A N 0.114 122.910 122.820 -0.040 0.000 1.930 371 A HA 0.012 4.328 4.320 -0.007 0.000 0.217 371 A C 2.427 179.990 177.584 -0.035 0.000 1.175 371 A CA 1.903 53.928 52.037 -0.020 0.000 0.627 371 A CB -1.375 17.623 19.000 -0.003 0.000 0.815 371 A HN 0.504 nan 8.150 nan 0.000 0.443 372 G N -0.138 108.634 108.800 -0.047 0.000 2.418 372 G HA2 -0.133 3.823 3.960 -0.007 0.000 0.217 372 G HA3 -0.133 3.823 3.960 -0.007 0.000 0.217 372 G C 1.482 176.340 174.900 -0.069 0.000 1.158 372 G CA 1.158 46.232 45.100 -0.043 0.000 0.771 372 G HN 0.476 nan 8.290 nan 0.000 0.545 373 L N 0.868 122.002 121.223 -0.149 0.000 2.012 373 L HA -0.056 4.280 4.340 -0.007 0.000 0.210 373 L C 2.555 179.196 176.870 -0.381 0.000 1.073 373 L CA 2.261 56.909 54.840 -0.319 0.000 0.748 373 L CB -0.717 40.989 42.059 -0.589 0.000 0.891 373 L HN 0.375 nan 8.230 nan 0.000 0.431 374 E N -0.991 119.053 120.200 -0.260 0.000 2.338 374 E HA -0.142 4.204 4.350 -0.007 0.000 0.197 374 E C 1.844 178.479 176.600 0.057 0.000 1.007 374 E CA 0.661 57.053 56.400 -0.014 0.000 0.849 374 E CB -0.003 29.750 29.700 0.088 0.000 0.774 374 E HN 0.485 nan 8.360 nan 0.000 0.506 375 R N -0.174 120.332 120.500 0.010 0.000 2.397 375 R HA 0.081 4.417 4.340 -0.007 0.000 0.241 375 R C 2.006 178.328 176.300 0.036 0.000 0.914 375 R CA 0.502 56.622 56.100 0.032 0.000 1.071 375 R CB 0.489 30.803 30.300 0.022 0.000 1.116 375 R HN 0.077 nan 8.270 nan 0.000 0.524 376 S N -0.727 114.992 115.700 0.031 0.000 2.470 376 S HA 0.052 4.518 4.470 -0.007 0.000 0.225 376 S C 1.523 176.170 174.600 0.078 0.000 1.006 376 S CA 0.749 58.991 58.200 0.070 0.000 0.934 376 S CB 0.423 63.700 63.200 0.129 0.000 0.778 376 S HN 0.415 nan 8.310 nan 0.000 0.517 377 G N 0.804 109.635 108.800 0.052 0.000 2.175 377 G HA2 -0.069 3.886 3.960 -0.007 0.000 0.244 377 G HA3 -0.069 3.886 3.960 -0.007 0.000 0.244 377 G C 0.264 175.156 174.900 -0.014 0.000 0.982 377 G CA -0.015 45.110 45.100 0.043 0.000 0.641 377 G HN 1.263 nan 8.290 nan 0.000 0.527 378 A N 0.356 123.089 122.820 -0.145 0.000 2.425 378 A HA 0.683 4.999 4.320 -0.007 0.000 0.242 378 A C 0.902 178.509 177.584 0.038 0.000 1.077 378 A CA 1.287 53.124 52.037 -0.333 0.000 0.781 378 A CB 0.246 18.686 19.000 -0.933 0.000 1.020 378 A HN 1.755 nan 8.150 nan 0.000 0.494 379 T N -0.012 114.515 114.554 -0.044 0.000 2.855 379 T HA 0.619 4.964 4.350 -0.007 0.000 0.281 379 T C -0.259 174.212 174.700 -0.382 0.000 1.007 379 T CA -0.800 61.218 62.100 -0.137 0.000 1.009 379 T CB 1.268 70.066 68.868 -0.117 0.000 0.983 379 T HN 0.715 nan 8.240 nan 0.000 0.455 380 R N 2.053 122.114 120.500 -0.731 0.000 2.294 380 R HA 0.599 4.935 4.340 -0.007 0.000 0.319 380 R C -1.491 174.470 176.300 -0.564 0.000 0.984 380 R CA -0.622 54.799 56.100 -1.132 0.000 0.861 380 R CB 1.036 30.370 30.300 -1.611 0.000 1.104 380 R HN 0.596 nan 8.270 nan 0.000 0.451 381 V N 5.483 125.137 119.914 -0.434 0.000 2.384 381 V HA 0.165 4.280 4.120 -0.007 0.000 0.287 381 V C 0.160 176.117 176.094 -0.229 0.000 1.020 381 V CA -0.928 61.219 62.300 -0.255 0.000 0.850 381 V CB 1.451 33.180 31.823 -0.158 0.000 0.987 381 V HN 0.770 nan 8.190 nan 0.000 0.436 382 N N 3.787 122.381 118.700 -0.177 0.000 2.497 382 N HA 0.116 4.852 4.740 -0.007 0.000 0.268 382 N C 0.588 176.048 175.510 -0.083 0.000 1.171 382 N CA -0.082 52.894 53.050 -0.124 0.000 0.948 382 N CB 1.930 40.361 38.487 -0.093 0.000 1.069 382 N HN 0.396 nan 8.380 nan 0.000 0.460 383 V N 4.019 123.894 119.914 -0.065 0.000 2.492 383 V HA 0.023 4.139 4.120 -0.007 0.000 0.241 383 V C 0.613 176.689 176.094 -0.031 0.000 1.041 383 V CA 1.227 63.504 62.300 -0.039 0.000 1.057 383 V CB -0.342 31.467 31.823 -0.023 0.000 0.711 383 V HN 0.839 nan 8.190 nan 0.000 0.468 384 K N -1.071 119.307 120.400 -0.036 0.000 2.680 384 K HA 0.400 4.716 4.320 -0.007 0.000 0.295 384 K C -3.359 173.211 176.600 -0.049 0.000 1.052 384 K CA -1.798 54.469 56.287 -0.032 0.000 0.863 384 K CB 0.826 33.313 32.500 -0.022 0.000 1.549 384 K HN -0.206 nan 8.250 nan 0.000 0.391 385 P HA 0.040 nan 4.420 nan 0.000 0.264 385 P C -0.938 176.275 177.300 -0.146 0.000 1.193 385 P CA 0.595 63.641 63.100 -0.091 0.000 0.763 385 P CB 0.450 32.115 31.700 -0.059 0.000 0.810 386 Q N -0.851 118.800 119.800 -0.249 0.000 2.481 386 Q HA -0.137 4.199 4.340 -0.007 0.000 0.258 386 Q C -0.782 175.143 176.000 -0.125 0.000 0.961 386 Q CA 1.014 56.644 55.803 -0.289 0.000 1.121 386 Q CB -2.192 26.341 28.738 -0.340 0.000 1.503 386 Q HN 0.273 nan 8.270 nan 0.000 0.544 387 V N 0.611 120.478 119.914 -0.079 0.000 2.532 387 V HA 0.471 4.587 4.120 -0.007 0.000 0.294 387 V C -0.572 175.504 176.094 -0.029 0.000 1.036 387 V CA -0.828 61.455 62.300 -0.030 0.000 0.876 387 V CB 2.086 33.896 31.823 -0.023 0.000 1.012 387 V HN 0.068 nan 8.190 nan 0.000 0.432 388 D N 3.642 124.045 120.400 0.004 0.000 2.646 388 D HA 0.506 5.142 4.640 -0.007 0.000 0.245 388 D C -0.951 175.339 176.300 -0.017 0.000 1.099 388 D CA -0.460 53.512 54.000 -0.047 0.000 0.849 388 D CB 3.265 44.054 40.800 -0.018 0.000 1.448 388 D HN 0.368 nan 8.370 nan 0.000 0.489 389 L N 2.812 123.961 121.223 -0.123 0.000 2.265 389 L HA 0.409 4.745 4.340 -0.007 0.000 0.289 389 L C -1.423 175.344 176.870 -0.171 0.000 1.033 389 L CA -0.392 54.395 54.840 -0.087 0.000 0.814 389 L CB 0.542 42.544 42.059 -0.095 0.000 1.203 389 L HN 0.283 nan 8.230 nan 0.000 0.423 390 W N 4.056 125.301 121.300 -0.091 0.000 2.478 390 W HA 0.634 5.290 4.660 -0.007 0.000 0.318 390 W C -0.143 176.285 176.519 -0.152 0.000 1.062 390 W CA -0.363 56.901 57.345 -0.135 0.000 1.210 390 W CB 2.007 31.386 29.460 -0.136 0.000 1.325 390 W HN 0.387 nan 8.180 nan 0.000 0.496 391 T N 3.695 118.253 114.554 0.007 0.000 2.841 391 T HA 0.467 4.813 4.350 -0.007 0.000 0.283 391 T C -1.158 173.465 174.700 -0.127 0.000 1.000 391 T CA -0.638 61.462 62.100 0.000 0.000 0.977 391 T CB 0.741 69.615 68.868 0.010 0.000 0.979 391 T HN -0.031 nan 8.240 nan 0.000 0.446 392 F N 1.710 121.714 119.950 0.090 0.000 2.361 392 F HA 0.452 4.975 4.527 -0.007 0.000 0.364 392 F C 1.515 177.347 175.800 0.054 0.000 1.120 392 F CA -0.659 57.384 58.000 0.072 0.000 1.102 392 F CB 1.216 40.248 39.000 0.054 0.000 1.183 392 F HN 0.809 nan 8.300 nan 0.000 0.476 393 G N 1.810 110.705 108.800 0.160 0.000 2.443 393 G HA2 -0.260 3.696 3.960 -0.007 0.000 0.219 393 G HA3 -0.260 3.696 3.960 -0.007 0.000 0.219 393 G C 1.376 176.346 174.900 0.116 0.000 1.131 393 G CA 0.929 46.096 45.100 0.111 0.000 0.775 393 G HN 0.677 nan 8.290 nan 0.000 0.547 394 D N 1.120 121.606 120.400 0.143 0.000 2.117 394 D HA -0.151 4.485 4.640 -0.007 0.000 0.197 394 D C 2.316 178.667 176.300 0.086 0.000 0.987 394 D CA 2.078 56.139 54.000 0.103 0.000 0.829 394 D CB -1.180 39.675 40.800 0.093 0.000 0.961 394 D HN 0.381 nan 8.370 nan 0.000 0.460 395 T N -4.730 109.888 114.554 0.107 0.000 3.051 395 T HA 0.364 4.709 4.350 -0.007 0.000 0.255 395 T C 1.888 176.642 174.700 0.090 0.000 1.085 395 T CA 0.694 62.838 62.100 0.074 0.000 1.109 395 T CB -0.116 68.776 68.868 0.040 0.000 0.921 395 T HN 0.490 nan 8.240 nan 0.000 0.488 396 G N 1.794 110.667 108.800 0.121 0.000 2.184 396 G HA2 -0.255 3.700 3.960 -0.007 0.000 0.264 396 G HA3 -0.255 3.700 3.960 -0.007 0.000 0.264 396 G C 0.154 175.131 174.900 0.129 0.000 0.975 396 G CA 0.011 45.177 45.100 0.110 0.000 0.642 396 G HN 0.682 nan 8.290 nan 0.000 0.536 397 R N 0.254 120.848 120.500 0.157 0.000 2.486 397 R HA 0.656 4.991 4.340 -0.007 0.000 0.286 397 R C -0.331 176.088 176.300 0.198 0.000 0.999 397 R CA -0.183 56.013 56.100 0.159 0.000 0.993 397 R CB 1.411 31.782 30.300 0.119 0.000 1.084 397 R HN 0.178 nan 8.270 nan 0.000 0.487 398 S N 1.865 117.634 115.700 0.116 0.000 2.566 398 S HA 0.578 5.044 4.470 -0.007 0.000 0.298 398 S C -0.658 173.935 174.600 -0.012 0.000 1.083 398 S CA -0.719 57.499 58.200 0.031 0.000 0.978 398 S CB 1.415 64.514 63.200 -0.167 0.000 1.073 398 S HN 0.303 nan 8.310 nan 0.000 0.491 399 I N 2.037 122.643 120.570 0.059 0.000 2.545 399 I HA 0.452 4.618 4.170 -0.007 0.000 0.292 399 I C -0.604 175.555 176.117 0.069 0.000 1.040 399 I CA -0.827 60.517 61.300 0.073 0.000 1.068 399 I CB 1.661 39.758 38.000 0.162 0.000 1.251 399 I HN 0.584 nan 8.210 nan 0.000 0.424 400 I N 5.698 126.291 120.570 0.038 0.000 2.325 400 I HA 0.262 4.428 4.170 -0.007 0.000 0.291 400 I C -0.158 176.024 176.117 0.107 0.000 1.019 400 I CA -0.433 60.907 61.300 0.067 0.000 1.302 400 I CB 1.229 39.254 38.000 0.042 0.000 1.401 400 I HN 0.126 nan 8.210 nan 0.000 0.485 401 V N 7.752 127.767 119.914 0.169 0.000 2.398 401 V HA 0.393 4.509 4.120 -0.007 0.000 0.286 401 V C 0.080 176.241 176.094 0.113 0.000 1.026 401 V CA -0.653 61.739 62.300 0.154 0.000 0.868 401 V CB 1.649 33.604 31.823 0.220 0.000 0.982 401 V HN 0.460 nan 8.190 nan 0.000 0.443 402 L N 3.631 124.897 121.223 0.072 0.000 2.289 402 L HA 0.416 4.752 4.340 -0.007 0.000 0.285 402 L C 1.022 177.918 176.870 0.043 0.000 1.049 402 L CA -0.286 54.578 54.840 0.040 0.000 0.804 402 L CB 1.489 43.564 42.059 0.027 0.000 1.195 402 L HN 0.837 nan 8.230 nan 0.000 0.428 403 S N 1.424 117.115 115.700 -0.016 0.000 3.521 403 S HA -0.211 4.255 4.470 -0.007 0.000 0.328 403 S C 0.630 175.333 174.600 0.172 0.000 1.165 403 S CA 1.168 59.345 58.200 -0.038 0.000 0.941 403 S CB -1.318 61.912 63.200 0.050 0.000 0.951 403 S HN 0.940 nan 8.310 nan 0.000 0.539 404 E N -1.516 118.786 120.200 0.170 0.000 2.494 404 E HA -0.274 4.072 4.350 -0.007 0.000 0.249 404 E C 0.967 177.681 176.600 0.190 0.000 1.184 404 E CA 0.733 57.282 56.400 0.247 0.000 0.727 404 E CB -2.026 27.891 29.700 0.362 0.000 1.281 404 E HN 1.489 nan 8.360 nan 0.000 0.405 405 G N -0.288 108.594 108.800 0.137 0.000 2.159 405 G HA2 -0.368 3.588 3.960 -0.007 0.000 0.256 405 G HA3 -0.368 3.588 3.960 -0.007 0.000 0.256 405 G C 0.312 175.269 174.900 0.094 0.000 0.977 405 G CA 0.476 45.631 45.100 0.092 0.000 0.652 405 G HN 0.211 nan 8.290 nan 0.000 0.531 406 R N 0.015 120.599 120.500 0.140 0.000 2.560 406 R HA 0.464 4.800 4.340 -0.007 0.000 0.270 406 R C 0.925 177.268 176.300 0.072 0.000 1.074 406 R CA -0.707 55.458 56.100 0.108 0.000 1.140 406 R CB 0.198 30.615 30.300 0.194 0.000 1.073 406 R HN 0.498 nan 8.270 nan 0.000 0.527 407 L N 1.759 122.986 121.223 0.006 0.000 2.737 407 L HA -0.050 4.286 4.340 -0.007 0.000 0.275 407 L C 1.280 178.152 176.870 0.004 0.000 1.179 407 L CA 0.304 55.133 54.840 -0.019 0.000 0.970 407 L CB -1.230 40.779 42.059 -0.083 0.000 1.268 407 L HN 0.648 nan 8.230 nan 0.000 0.485 408 L N 1.367 122.599 121.223 0.015 0.000 2.217 408 L HA -0.015 4.320 4.340 -0.007 0.000 0.211 408 L C 2.158 179.035 176.870 0.012 0.000 1.107 408 L CA 1.497 56.349 54.840 0.021 0.000 0.783 408 L CB -1.113 40.960 42.059 0.023 0.000 0.919 408 L HN 0.754 nan 8.230 nan 0.000 0.442 409 N N 1.458 120.159 118.700 0.003 0.000 2.084 409 N HA -0.218 4.518 4.740 -0.007 0.000 0.190 409 N C 1.737 177.243 175.510 -0.007 0.000 1.030 409 N CA 2.258 55.316 53.050 0.014 0.000 0.849 409 N CB -0.970 37.541 38.487 0.040 0.000 1.012 409 N HN 0.520 nan 8.380 nan 0.000 0.423 410 L N -0.133 121.051 121.223 -0.066 0.000 2.240 410 L HA 0.148 4.484 4.340 -0.007 0.000 0.211 410 L C 2.627 179.506 176.870 0.015 0.000 1.106 410 L CA 1.062 55.861 54.840 -0.067 0.000 0.793 410 L CB -0.515 41.410 42.059 -0.225 0.000 0.927 410 L HN 0.349 nan 8.230 nan 0.000 0.446 411 G N -0.687 108.135 108.800 0.037 0.000 2.396 411 G HA2 -0.174 3.782 3.960 -0.007 0.000 0.214 411 G HA3 -0.174 3.782 3.960 -0.007 0.000 0.214 411 G C 1.367 176.268 174.900 0.002 0.000 1.166 411 G CA 0.301 45.443 45.100 0.070 0.000 0.793 411 G HN 0.288 nan 8.290 nan 0.000 0.533 412 N N 0.169 118.869 118.700 0.000 0.000 2.282 412 N HA 0.318 5.054 4.740 -0.007 0.000 0.185 412 N C 0.919 176.439 175.510 0.017 0.000 1.099 412 N CA 0.654 53.699 53.050 -0.008 0.000 0.878 412 N CB 1.048 39.531 38.487 -0.006 0.000 0.993 412 N HN 0.393 nan 8.380 nan 0.000 0.481 413 A N 0.201 123.041 122.820 0.034 0.000 3.785 413 A HA 0.396 4.711 4.320 -0.007 0.000 0.171 413 A C 0.612 178.236 177.584 0.068 0.000 0.708 413 A CA 0.207 52.276 52.037 0.054 0.000 0.959 413 A CB -0.077 18.960 19.000 0.061 0.000 1.828 413 A HN 0.103 nan 8.150 nan 0.000 0.804 414 T N -2.591 112.013 114.554 0.083 0.000 3.170 414 T HA 0.521 4.866 4.350 -0.007 0.000 0.288 414 T C 1.121 175.858 174.700 0.060 0.000 0.992 414 T CA 1.270 63.422 62.100 0.086 0.000 0.909 414 T CB -0.300 68.635 68.868 0.113 0.000 1.133 414 T HN 2.548 nan 8.240 nan 0.000 0.530 415 G N 1.783 110.607 108.800 0.040 0.000 2.645 415 G HA2 -0.208 3.747 3.960 -0.007 0.000 0.246 415 G HA3 -0.208 3.747 3.960 -0.007 0.000 0.246 415 G C -0.502 174.462 174.900 0.107 0.000 1.322 415 G CA -0.379 44.710 45.100 -0.018 0.000 0.898 415 G HN 0.837 nan 8.290 nan 0.000 0.573 416 H N 1.996 121.064 119.070 -0.004 0.000 2.690 416 H HA 0.347 4.899 4.556 -0.007 0.000 0.365 416 H C -1.593 173.678 175.328 -0.095 0.000 1.142 416 H CA -0.637 55.391 56.048 -0.034 0.000 1.417 416 H CB 0.636 30.362 29.762 -0.060 0.000 1.446 416 H HN 0.467 nan 8.280 nan 0.000 0.599 417 P HA -0.032 nan 4.420 nan 0.000 0.272 417 P C 0.245 177.526 177.300 -0.031 0.000 1.223 417 P CA -0.101 62.901 63.100 -0.163 0.000 0.784 417 P CB 1.010 32.456 31.700 -0.423 0.000 0.923 418 S N 1.100 116.809 115.700 0.016 0.000 2.380 418 S HA -0.220 4.246 4.470 -0.007 0.000 0.229 418 S C 1.543 176.175 174.600 0.053 0.000 1.043 418 S CA 1.401 59.626 58.200 0.042 0.000 1.038 418 S CB -1.090 62.155 63.200 0.075 0.000 0.872 418 S HN 0.533 nan 8.310 nan 0.000 0.456 419 F N 1.775 121.708 119.950 -0.028 0.000 2.186 419 F HA -0.084 4.438 4.527 -0.007 0.000 0.299 419 F C 2.187 177.951 175.800 -0.060 0.000 1.090 419 F CA 0.755 58.757 58.000 0.004 0.000 1.307 419 F CB -0.232 38.775 39.000 0.013 0.000 1.019 419 F HN -0.041 nan 8.300 nan 0.000 0.489 420 V N -0.029 119.925 119.914 0.068 0.000 2.307 420 V HA -0.324 3.792 4.120 -0.007 0.000 0.245 420 V C 2.365 178.359 176.094 -0.167 0.000 1.045 420 V CA 1.679 63.958 62.300 -0.036 0.000 1.024 420 V CB -0.496 31.314 31.823 -0.021 0.000 0.651 420 V HN 0.257 nan 8.190 nan 0.000 0.449 421 M N -0.376 119.114 119.600 -0.184 0.000 2.358 421 M HA -0.094 4.382 4.480 -0.007 0.000 0.264 421 M C 2.427 178.506 176.300 -0.368 0.000 1.064 421 M CA 1.443 56.498 55.300 -0.409 0.000 1.093 421 M CB -1.716 30.641 32.600 -0.405 0.000 1.401 421 M HN 0.428 nan 8.290 nan 0.000 0.440 422 S N 0.704 116.276 115.700 -0.214 0.000 2.383 422 S HA -0.160 4.306 4.470 -0.007 0.000 0.229 422 S C 1.733 176.230 174.600 -0.171 0.000 1.030 422 S CA 1.580 59.713 58.200 -0.111 0.000 1.002 422 S CB -0.089 63.065 63.200 -0.078 0.000 0.829 422 S HN 0.466 nan 8.310 nan 0.000 0.467 423 N N 1.193 119.623 118.700 -0.450 0.000 2.058 423 N HA -0.004 4.732 4.740 -0.007 0.000 0.191 423 N C 1.988 177.394 175.510 -0.173 0.000 1.037 423 N CA 1.777 54.577 53.050 -0.417 0.000 0.848 423 N CB -0.713 37.497 38.487 -0.463 0.000 1.021 423 N HN 0.346 nan 8.380 nan 0.000 0.422 424 S N 0.164 115.754 115.700 -0.183 0.000 2.368 424 S HA -0.048 4.417 4.470 -0.007 0.000 0.225 424 S C 1.535 176.196 174.600 0.102 0.000 1.030 424 S CA 0.872 59.013 58.200 -0.097 0.000 0.999 424 S CB -0.334 62.722 63.200 -0.240 0.000 0.844 424 S HN 0.234 nan 8.310 nan 0.000 0.459 425 F N 1.618 121.562 119.950 -0.009 0.000 2.416 425 F HA 0.324 4.846 4.527 -0.007 0.000 0.296 425 F C 2.498 178.292 175.800 -0.009 0.000 1.099 425 F CA -0.455 57.544 58.000 -0.002 0.000 1.427 425 F CB -1.393 37.602 39.000 -0.009 0.000 1.079 425 F HN 0.166 nan 8.300 nan 0.000 0.536 426 A N 0.661 123.577 122.820 0.159 0.000 1.902 426 A HA -0.238 4.077 4.320 -0.007 0.000 0.217 426 A C 2.059 179.686 177.584 0.072 0.000 1.181 426 A CA 2.083 54.177 52.037 0.094 0.000 0.623 426 A CB -1.163 17.892 19.000 0.091 0.000 0.818 426 A HN 0.424 nan 8.150 nan 0.000 0.443 427 N N -0.905 117.836 118.700 0.068 0.000 2.069 427 N HA -0.211 4.524 4.740 -0.007 0.000 0.191 427 N C 1.997 177.547 175.510 0.067 0.000 1.031 427 N CA 1.602 54.685 53.050 0.055 0.000 0.852 427 N CB -0.210 38.303 38.487 0.045 0.000 1.018 427 N HN 0.578 nan 8.380 nan 0.000 0.423 428 Q N 0.323 120.190 119.800 0.112 0.000 2.045 428 Q HA -0.132 4.204 4.340 -0.007 0.000 0.206 428 Q C 1.872 177.891 176.000 0.032 0.000 0.991 428 Q CA 1.948 57.808 55.803 0.095 0.000 0.851 428 Q CB -0.410 28.425 28.738 0.162 0.000 0.911 428 Q HN 0.300 nan 8.270 nan 0.000 0.418 429 T N 0.491 115.058 114.554 0.022 0.000 2.652 429 T HA -0.151 4.195 4.350 -0.007 0.000 0.267 429 T C 1.754 176.418 174.700 -0.060 0.000 1.039 429 T CA 1.557 63.636 62.100 -0.034 0.000 1.153 429 T CB -0.358 68.489 68.868 -0.034 0.000 0.863 429 T HN 0.252 nan 8.240 nan 0.000 0.428 430 I N 1.310 121.862 120.570 -0.029 0.000 2.151 430 I HA -0.255 3.911 4.170 -0.007 0.000 0.243 430 I C 2.901 179.009 176.117 -0.016 0.000 1.080 430 I CA 1.330 62.614 61.300 -0.027 0.000 1.339 430 I CB -0.494 37.517 38.000 0.017 0.000 1.039 430 I HN 0.215 nan 8.210 nan 0.000 0.409 431 A N -0.103 122.716 122.820 -0.002 0.000 1.902 431 A HA -0.229 4.086 4.320 -0.007 0.000 0.217 431 A C 2.284 179.845 177.584 -0.037 0.000 1.181 431 A CA 1.361 53.393 52.037 -0.008 0.000 0.623 431 A CB -0.483 18.519 19.000 0.003 0.000 0.818 431 A HN 0.419 nan 8.150 nan 0.000 0.443 432 Q N -0.308 119.470 119.800 -0.038 0.000 2.050 432 Q HA -0.150 4.186 4.340 -0.007 0.000 0.202 432 Q C 2.186 178.182 176.000 -0.007 0.000 0.980 432 Q CA 1.608 57.386 55.803 -0.042 0.000 0.840 432 Q CB -0.430 28.269 28.738 -0.066 0.000 0.898 432 Q HN 0.788 nan 8.270 nan 0.000 0.424 433 I N 1.099 121.640 120.570 -0.048 0.000 2.208 433 I HA -0.270 3.896 4.170 -0.007 0.000 0.245 433 I C 2.292 178.436 176.117 0.044 0.000 1.097 433 I CA 1.064 62.343 61.300 -0.034 0.000 1.363 433 I CB -0.288 37.581 38.000 -0.218 0.000 1.051 433 I HN 0.128 nan 8.210 nan 0.000 0.413 434 E N 0.816 121.036 120.200 0.034 0.000 2.031 434 E HA -0.176 4.169 4.350 -0.007 0.000 0.193 434 E C 2.374 179.008 176.600 0.058 0.000 0.994 434 E CA 1.251 57.704 56.400 0.088 0.000 0.800 434 E CB -0.455 29.320 29.700 0.125 0.000 0.752 434 E HN 0.485 nan 8.360 nan 0.000 0.447 435 L N -0.082 121.074 121.223 -0.113 0.000 2.093 435 L HA -0.126 4.209 4.340 -0.007 0.000 0.208 435 L C 2.486 179.340 176.870 -0.026 0.000 1.085 435 L CA 0.984 55.665 54.840 -0.264 0.000 0.755 435 L CB -0.278 41.603 42.059 -0.298 0.000 0.904 435 L HN 0.324 nan 8.230 nan 0.000 0.435 436 W N 0.778 122.003 121.300 -0.124 0.000 2.407 436 W HA -0.204 4.452 4.660 -0.007 0.000 0.305 436 W C 2.499 178.989 176.519 -0.047 0.000 1.196 436 W CA 1.961 59.249 57.345 -0.093 0.000 1.311 436 W CB -0.056 29.344 29.460 -0.099 0.000 1.135 436 W HN 0.287 nan 8.180 nan 0.000 0.514 437 T N -1.374 113.166 114.554 -0.022 0.000 3.014 437 T HA -0.003 4.343 4.350 -0.007 0.000 0.263 437 T C 1.112 175.768 174.700 -0.074 0.000 1.078 437 T CA 0.750 62.797 62.100 -0.088 0.000 1.135 437 T CB -0.200 68.692 68.868 0.040 0.000 0.895 437 T HN 0.023 nan 8.240 nan 0.000 0.480 438 K N 1.015 121.422 120.400 0.011 0.000 2.896 438 K HA 0.320 4.636 4.320 -0.007 0.000 0.210 438 K C 1.226 177.907 176.600 0.136 0.000 1.116 438 K CA -0.289 56.036 56.287 0.064 0.000 1.050 438 K CB 0.192 32.762 32.500 0.116 0.000 0.812 438 K HN 0.195 nan 8.250 nan 0.000 0.462 439 N N 1.802 120.517 118.700 0.025 0.000 2.149 439 N HA -0.172 4.564 4.740 -0.007 0.000 0.188 439 N C 0.545 176.112 175.510 0.095 0.000 1.019 439 N CA 1.354 54.433 53.050 0.047 0.000 0.857 439 N CB 0.292 38.704 38.487 -0.124 0.000 0.997 439 N HN 0.288 nan 8.380 nan 0.000 0.426 440 D N 0.616 121.024 120.400 0.014 0.000 2.310 440 D HA -0.096 4.540 4.640 -0.007 0.000 0.212 440 D C 0.877 177.175 176.300 -0.003 0.000 0.965 440 D CA 0.732 54.733 54.000 0.002 0.000 0.879 440 D CB -0.049 40.734 40.800 -0.030 0.000 0.921 440 D HN 0.510 nan 8.370 nan 0.000 0.510 441 E N -0.695 119.481 120.200 -0.040 0.000 2.481 441 E HA -0.014 4.332 4.350 -0.007 0.000 0.195 441 E C -0.273 176.135 176.600 -0.321 0.000 1.047 441 E CA 0.139 56.426 56.400 -0.188 0.000 0.867 441 E CB 0.254 29.781 29.700 -0.288 0.000 0.858 441 E HN 0.331 nan 8.360 nan 0.000 0.513 442 Y N 0.762 120.982 120.300 -0.133 0.000 2.377 442 Y HA 0.225 4.771 4.550 -0.007 0.000 0.339 442 Y C 0.546 176.466 175.900 0.034 0.000 1.011 442 Y CA -1.230 56.751 58.100 -0.198 0.000 1.093 442 Y CB 1.139 39.379 38.460 -0.368 0.000 1.201 442 Y HN -0.166 nan 8.280 nan 0.000 0.455 443 D N 0.464 121.090 120.400 0.377 0.000 2.506 443 D HA 0.108 4.744 4.640 -0.007 0.000 0.272 443 D C -0.413 176.088 176.300 0.336 0.000 1.214 443 D CA -0.381 53.799 54.000 0.299 0.000 1.067 443 D CB 0.565 41.511 40.800 0.244 0.000 1.117 443 D HN 0.456 nan 8.370 nan 0.000 0.578 444 N N 1.449 120.272 118.700 0.205 0.000 3.050 444 N HA 0.117 4.853 4.740 -0.007 0.000 0.289 444 N C -0.445 175.143 175.510 0.130 0.000 1.209 444 N CA 0.258 53.398 53.050 0.151 0.000 1.154 444 N CB 0.198 38.722 38.487 0.062 0.000 1.444 444 N HN 0.300 nan 8.380 nan 0.000 0.529 445 E N -0.969 119.358 120.200 0.211 0.000 2.456 445 E HA 0.436 4.782 4.350 -0.007 0.000 0.276 445 E C -0.890 175.743 176.600 0.055 0.000 0.981 445 E CA -0.934 55.493 56.400 0.046 0.000 0.814 445 E CB 2.031 31.635 29.700 -0.160 0.000 1.382 445 E HN -0.106 nan 8.360 nan 0.000 0.459 446 V N 1.957 121.840 119.914 -0.051 0.000 2.407 446 V HA 0.329 4.445 4.120 -0.007 0.000 0.278 446 V C -1.032 175.029 176.094 -0.056 0.000 1.037 446 V CA -0.323 61.986 62.300 0.015 0.000 0.900 446 V CB -0.122 31.665 31.823 -0.061 0.000 0.983 446 V HN 0.500 nan 8.190 nan 0.000 0.459 447 Y N 3.534 123.923 120.300 0.148 0.000 2.549 447 Y HA 0.724 5.271 4.550 -0.006 0.000 0.339 447 Y C 0.460 176.450 175.900 0.150 0.000 1.053 447 Y CA -0.957 57.253 58.100 0.183 0.000 1.105 447 Y CB 2.010 40.636 38.460 0.276 0.000 1.258 447 Y HN 0.466 nan 8.280 nan 0.000 0.478 448 R N 1.183 121.868 120.500 0.308 0.000 2.778 448 R HA 0.566 4.902 4.340 -0.007 0.000 0.277 448 R C -1.245 175.176 176.300 0.202 0.000 0.977 448 R CA -1.064 55.164 56.100 0.214 0.000 0.950 448 R CB 1.624 32.028 30.300 0.172 0.000 1.165 448 R HN 0.545 nan 8.270 nan 0.000 0.474 449 L N 3.642 124.948 121.223 0.139 0.000 2.483 449 L HA 0.160 4.496 4.340 -0.007 0.000 0.276 449 L C -1.591 175.317 176.870 0.063 0.000 1.213 449 L CA -1.356 53.539 54.840 0.091 0.000 0.843 449 L CB 0.049 42.134 42.059 0.042 0.000 1.107 449 L HN 0.353 nan 8.230 nan 0.000 0.487 450 P HA 0.034 nan 4.420 nan 0.000 0.272 450 P C 0.015 177.285 177.300 -0.049 0.000 1.230 450 P CA -0.489 62.619 63.100 0.014 0.000 0.788 450 P CB 0.918 32.639 31.700 0.034 0.000 0.949 451 K N 0.893 121.324 120.400 0.052 0.000 2.063 451 K HA -0.222 4.094 4.320 -0.007 0.000 0.208 451 K C 2.181 178.806 176.600 0.042 0.000 1.048 451 K CA 1.572 57.906 56.287 0.078 0.000 0.928 451 K CB -0.438 32.145 32.500 0.138 0.000 0.713 451 K HN 0.615 nan 8.250 nan 0.000 0.442 452 H N 0.365 119.460 119.070 0.042 0.000 2.387 452 H HA -0.143 4.408 4.556 -0.008 0.000 0.299 452 H C 1.963 177.316 175.328 0.042 0.000 1.099 452 H CA 1.457 57.518 56.048 0.021 0.000 1.315 452 H CB -0.552 29.209 29.762 -0.001 0.000 1.380 452 H HN 0.240 nan 8.280 nan 0.000 0.513 453 L N 0.585 121.528 121.223 -0.467 0.000 2.093 453 L HA -0.127 4.208 4.340 -0.007 0.000 0.208 453 L C 2.351 179.178 176.870 -0.070 0.000 1.085 453 L CA 1.185 55.887 54.840 -0.230 0.000 0.755 453 L CB -0.362 41.538 42.059 -0.265 0.000 0.904 453 L HN 0.142 nan 8.230 nan 0.000 0.435 454 D N 0.371 120.737 120.400 -0.058 0.000 2.092 454 D HA -0.191 4.444 4.640 -0.007 0.000 0.193 454 D C 2.142 178.436 176.300 -0.009 0.000 0.994 454 D CA 1.261 55.246 54.000 -0.026 0.000 0.828 454 D CB -0.059 40.732 40.800 -0.015 0.000 0.963 454 D HN 0.346 nan 8.370 nan 0.000 0.450 455 E N 0.533 120.756 120.200 0.039 0.000 2.085 455 E HA -0.211 4.135 4.350 -0.007 0.000 0.194 455 E C 1.999 178.647 176.600 0.080 0.000 0.994 455 E CA 0.817 57.272 56.400 0.091 0.000 0.801 455 E CB -0.044 29.752 29.700 0.158 0.000 0.743 455 E HN 0.221 nan 8.360 nan 0.000 0.453 456 K N 1.061 121.504 120.400 0.071 0.000 2.034 456 K HA -0.221 4.095 4.320 -0.007 0.000 0.214 456 K C 2.147 178.776 176.600 0.049 0.000 1.051 456 K CA 1.792 58.119 56.287 0.068 0.000 0.931 456 K CB -0.188 32.356 32.500 0.073 0.000 0.715 456 K HN -0.015 nan 8.250 nan 0.000 0.446 457 V N 1.202 121.136 119.914 0.033 0.000 2.287 457 V HA -0.276 3.840 4.120 -0.007 0.000 0.248 457 V C 2.506 178.646 176.094 0.077 0.000 1.053 457 V CA 2.085 64.413 62.300 0.048 0.000 1.027 457 V CB -0.825 31.001 31.823 0.005 0.000 0.646 457 V HN 0.558 nan 8.190 nan 0.000 0.447 458 A N -0.320 122.489 122.820 -0.018 0.000 1.933 458 A HA -0.258 4.058 4.320 -0.007 0.000 0.218 458 A C 2.409 180.015 177.584 0.038 0.000 1.175 458 A CA 2.021 54.022 52.037 -0.059 0.000 0.628 458 A CB -0.585 18.342 19.000 -0.121 0.000 0.814 458 A HN 0.486 nan 8.150 nan 0.000 0.444 459 R N -0.243 120.288 120.500 0.053 0.000 2.091 459 R HA -0.119 4.217 4.340 -0.007 0.000 0.238 459 R C 1.946 178.265 176.300 0.031 0.000 1.136 459 R CA 1.787 57.922 56.100 0.058 0.000 0.959 459 R CB -0.454 29.890 30.300 0.072 0.000 0.856 459 R HN 0.571 nan 8.270 nan 0.000 0.437 460 I N -0.195 120.369 120.570 -0.010 0.000 2.151 460 I HA -0.320 3.846 4.170 -0.007 0.000 0.243 460 I C 1.885 177.883 176.117 -0.198 0.000 1.080 460 I CA 1.783 63.003 61.300 -0.133 0.000 1.339 460 I CB -0.348 37.509 38.000 -0.239 0.000 1.039 460 I HN 0.327 nan 8.210 nan 0.000 0.409 461 H N -0.760 118.285 119.070 -0.042 0.000 2.436 461 H HA -0.019 4.532 4.556 -0.007 0.000 0.294 461 H C 2.214 177.635 175.328 0.155 0.000 1.048 461 H CA 0.897 56.963 56.048 0.030 0.000 1.353 461 H CB -0.194 29.492 29.762 -0.127 0.000 1.414 461 H HN 0.051 nan 8.280 nan 0.000 0.536 462 V N 0.889 120.898 119.914 0.159 0.000 2.295 462 V HA -0.254 3.862 4.120 -0.007 0.000 0.246 462 V C 2.034 178.180 176.094 0.086 0.000 1.049 462 V CA 2.033 64.398 62.300 0.109 0.000 1.024 462 V CB -0.353 31.514 31.823 0.073 0.000 0.648 462 V HN 0.462 nan 8.190 nan 0.000 0.447 463 E N 0.112 120.356 120.200 0.075 0.000 2.051 463 E HA -0.213 4.133 4.350 -0.007 0.000 0.192 463 E C 2.333 178.978 176.600 0.076 0.000 0.991 463 E CA 1.343 57.785 56.400 0.070 0.000 0.799 463 E CB -0.414 29.316 29.700 0.050 0.000 0.748 463 E HN 0.586 nan 8.360 nan 0.000 0.449 464 A N 0.944 123.820 122.820 0.094 0.000 1.948 464 A HA -0.193 4.123 4.320 -0.007 0.000 0.220 464 A C 2.072 179.733 177.584 0.128 0.000 1.177 464 A CA 1.282 53.407 52.037 0.147 0.000 0.636 464 A CB -0.596 18.561 19.000 0.262 0.000 0.815 464 A HN 0.190 nan 8.150 nan 0.000 0.449 465 L N -1.392 119.897 121.223 0.110 0.000 2.599 465 L HA 0.183 4.518 4.340 -0.007 0.000 0.230 465 L C 1.546 178.389 176.870 -0.044 0.000 1.141 465 L CA 0.467 55.295 54.840 -0.019 0.000 0.877 465 L CB -0.269 41.762 42.059 -0.046 0.000 1.009 465 L HN 0.618 nan 8.230 nan 0.000 0.447 466 G N 0.325 109.114 108.800 -0.018 0.000 2.149 466 G HA2 -0.204 3.751 3.960 -0.007 0.000 0.235 466 G HA3 -0.204 3.751 3.960 -0.007 0.000 0.235 466 G C 0.447 175.181 174.900 -0.276 0.000 1.018 466 G CA -0.125 44.937 45.100 -0.065 0.000 0.728 466 G HN 0.495 nan 8.290 nan 0.000 0.508 467 G N -0.788 107.910 108.800 -0.170 0.000 2.444 467 G HA2 0.566 4.521 3.960 -0.007 0.000 0.268 467 G HA3 0.566 4.521 3.960 -0.007 0.000 0.268 467 G C -0.467 174.340 174.900 -0.155 0.000 1.203 467 G CA -0.521 44.451 45.100 -0.213 0.000 0.835 467 G HN 0.608 nan 8.290 nan 0.000 0.543 468 H N 1.325 120.405 119.070 0.016 0.000 2.685 468 H HA 0.292 4.844 4.556 -0.007 0.000 0.307 468 H C 0.068 175.400 175.328 0.007 0.000 1.017 468 H CA -0.858 55.197 56.048 0.012 0.000 1.237 468 H CB 1.372 31.138 29.762 0.008 0.000 1.409 468 H HN 0.226 nan 8.280 nan 0.000 0.488 469 L N 2.446 123.740 121.223 0.118 0.000 2.461 469 L HA 0.124 4.460 4.340 -0.007 0.000 0.272 469 L C 0.617 177.512 176.870 0.042 0.000 1.197 469 L CA 0.076 54.949 54.840 0.055 0.000 0.836 469 L CB 0.606 42.685 42.059 0.034 0.000 1.105 469 L HN 0.604 nan 8.230 nan 0.000 0.477 470 T N 2.184 116.742 114.554 0.006 0.000 2.909 470 T HA 0.213 4.559 4.350 -0.007 0.000 0.286 470 T C -0.096 174.593 174.700 -0.018 0.000 1.002 470 T CA -0.537 61.561 62.100 -0.003 0.000 1.074 470 T CB 1.199 70.059 68.868 -0.013 0.000 0.984 470 T HN 0.406 nan 8.240 nan 0.000 0.495 471 K N 3.236 123.636 120.400 -0.001 0.000 2.213 471 K HA 0.428 4.744 4.320 -0.007 0.000 0.270 471 K C -0.398 176.210 176.600 0.014 0.000 1.002 471 K CA -0.672 55.623 56.287 0.014 0.000 0.868 471 K CB 0.590 33.107 32.500 0.029 0.000 1.093 471 K HN 0.504 nan 8.250 nan 0.000 0.454 472 L N 3.548 124.788 121.223 0.028 0.000 2.485 472 L HA 0.045 4.380 4.340 -0.007 0.000 0.275 472 L C 0.988 177.883 176.870 0.040 0.000 1.207 472 L CA -0.029 54.834 54.840 0.038 0.000 0.855 472 L CB 0.607 42.714 42.059 0.080 0.000 1.114 472 L HN 0.828 nan 8.230 nan 0.000 0.485 473 T N -1.035 113.536 114.554 0.028 0.000 2.788 473 T HA 0.100 4.445 4.350 -0.007 0.000 0.287 473 T C 0.967 175.690 174.700 0.038 0.000 1.007 473 T CA -0.671 61.444 62.100 0.025 0.000 1.005 473 T CB 1.114 69.989 68.868 0.011 0.000 1.012 473 T HN 0.654 nan 8.240 nan 0.000 0.530 474 K N 0.232 120.652 120.400 0.034 0.000 2.103 474 K HA -0.164 4.152 4.320 -0.007 0.000 0.207 474 K C 2.227 178.856 176.600 0.048 0.000 1.048 474 K CA 1.616 57.927 56.287 0.039 0.000 0.930 474 K CB -0.104 32.414 32.500 0.030 0.000 0.716 474 K HN 0.766 nan 8.250 nan 0.000 0.444 475 E N 0.139 120.363 120.200 0.040 0.000 2.072 475 E HA -0.192 4.153 4.350 -0.007 0.000 0.191 475 E C 2.166 178.813 176.600 0.080 0.000 0.985 475 E CA 1.100 57.530 56.400 0.050 0.000 0.801 475 E CB 0.127 29.841 29.700 0.023 0.000 0.750 475 E HN 0.381 nan 8.360 nan 0.000 0.452 476 Q N -0.043 119.791 119.800 0.056 0.000 2.084 476 Q HA -0.154 4.181 4.340 -0.007 0.000 0.202 476 Q C 2.171 178.256 176.000 0.142 0.000 0.978 476 Q CA 1.383 57.234 55.803 0.080 0.000 0.844 476 Q CB -0.133 28.626 28.738 0.034 0.000 0.898 476 Q HN 0.209 nan 8.270 nan 0.000 0.426 477 A N 0.991 123.877 122.820 0.110 0.000 1.902 477 A HA -0.242 4.074 4.320 -0.007 0.000 0.217 477 A C 1.851 179.497 177.584 0.103 0.000 1.181 477 A CA 1.490 53.595 52.037 0.113 0.000 0.623 477 A CB -0.465 18.593 19.000 0.097 0.000 0.818 477 A HN 0.352 nan 8.150 nan 0.000 0.443 478 E N -1.729 118.530 120.200 0.099 0.000 2.085 478 E HA -0.232 4.113 4.350 -0.007 0.000 0.194 478 E C 1.794 178.458 176.600 0.107 0.000 0.994 478 E CA 1.455 57.907 56.400 0.086 0.000 0.801 478 E CB -0.256 29.494 29.700 0.084 0.000 0.743 478 E HN 0.767 nan 8.360 nan 0.000 0.453 479 Y N 0.571 120.883 120.300 0.019 0.000 2.242 479 Y HA -0.128 4.419 4.550 -0.005 0.000 0.291 479 Y C 1.756 177.667 175.900 0.018 0.000 1.137 479 Y CA 1.320 59.430 58.100 0.017 0.000 1.181 479 Y CB 0.109 38.578 38.460 0.015 0.000 0.989 479 Y HN -0.008 nan 8.280 nan 0.000 0.527 480 L N -0.873 120.420 121.223 0.116 0.000 2.558 480 L HA 0.181 4.517 4.340 -0.007 0.000 0.225 480 L C 1.530 178.400 176.870 0.000 0.000 1.128 480 L CA 0.656 55.523 54.840 0.044 0.000 0.868 480 L CB -0.579 41.546 42.059 0.110 0.000 1.006 480 L HN 0.451 nan 8.230 nan 0.000 0.454 481 G N 1.347 110.149 108.800 0.003 0.000 2.198 481 G HA2 -0.227 3.728 3.960 -0.007 0.000 0.257 481 G HA3 -0.227 3.728 3.960 -0.007 0.000 0.257 481 G C 0.052 174.960 174.900 0.013 0.000 1.042 481 G CA 0.353 45.453 45.100 -0.001 0.000 0.791 481 G HN 0.306 nan 8.290 nan 0.000 0.502 482 V N -3.908 116.028 119.914 0.036 0.000 3.040 482 V HA 0.861 4.976 4.120 -0.007 0.000 0.312 482 V C -0.283 175.828 176.094 0.029 0.000 1.115 482 V CA -1.551 60.767 62.300 0.029 0.000 0.998 482 V CB 2.191 34.060 31.823 0.077 0.000 1.042 482 V HN 0.036 nan 8.190 nan 0.000 0.433 483 D N 1.200 121.590 120.400 -0.018 0.000 2.304 483 D HA 0.347 4.983 4.640 -0.007 0.000 0.247 483 D C 1.293 177.612 176.300 0.031 0.000 1.089 483 D CA -0.205 53.788 54.000 -0.011 0.000 0.910 483 D CB 2.167 42.935 40.800 -0.053 0.000 1.199 483 D HN 0.400 nan 8.370 nan 0.000 0.426 484 V N 1.743 121.702 119.914 0.076 0.000 2.453 484 V HA -0.238 3.878 4.120 -0.007 0.000 0.252 484 V C 2.117 178.332 176.094 0.202 0.000 1.068 484 V CA 1.791 64.182 62.300 0.151 0.000 1.070 484 V CB -0.533 31.348 31.823 0.095 0.000 0.664 484 V HN 0.614 nan 8.190 nan 0.000 0.461 485 E N 0.563 120.798 120.200 0.059 0.000 2.489 485 E HA 0.262 4.607 4.350 -0.007 0.000 0.193 485 E C 1.098 177.576 176.600 -0.203 0.000 1.057 485 E CA 0.875 57.289 56.400 0.023 0.000 0.866 485 E CB -0.008 29.689 29.700 -0.005 0.000 0.916 485 E HN 0.600 nan 8.360 nan 0.000 0.500 486 G N 2.493 110.962 108.800 -0.552 0.000 2.796 486 G HA2 -0.187 3.768 3.960 -0.007 0.000 0.571 486 G HA3 -0.187 3.768 3.960 -0.007 0.000 0.571 486 G C -2.643 172.010 174.900 -0.411 0.000 1.370 486 G CA -0.428 44.043 45.100 -1.048 0.000 0.856 486 G HN 0.201 nan 8.290 nan 0.000 0.538 487 P HA 0.362 nan 4.420 nan 0.000 0.272 487 P C -0.173 176.889 177.300 -0.396 0.000 1.230 487 P CA 0.055 62.954 63.100 -0.335 0.000 0.788 487 P CB 0.271 31.941 31.700 -0.049 0.000 0.949 488 Y N -0.960 119.360 120.300 0.033 0.000 2.481 488 Y HA 0.196 4.742 4.550 -0.008 0.000 0.258 488 Y C 1.094 176.929 175.900 -0.107 0.000 1.103 488 Y CA 0.571 58.659 58.100 -0.020 0.000 1.287 488 Y CB 0.248 38.704 38.460 -0.007 0.000 1.108 488 Y HN 0.078 nan 8.280 nan 0.000 0.529 489 K N 1.020 121.415 120.400 -0.009 0.000 2.328 489 K HA 0.402 4.718 4.320 -0.007 0.000 0.246 489 K C -2.788 173.757 176.600 -0.091 0.000 0.955 489 K CA -2.245 53.924 56.287 -0.197 0.000 0.817 489 K CB 1.139 33.410 32.500 -0.382 0.000 1.208 489 K HN -0.147 nan 8.250 nan 0.000 0.432 490 P HA 0.037 nan 4.420 nan 0.000 0.270 490 P C 0.260 177.532 177.300 -0.045 0.000 1.223 490 P CA -0.005 63.050 63.100 -0.075 0.000 0.785 490 P CB 0.706 32.322 31.700 -0.141 0.000 0.923 491 D N 0.113 120.552 120.400 0.065 0.000 2.182 491 D HA -0.232 4.404 4.640 -0.007 0.000 0.201 491 D C 1.461 177.848 176.300 0.145 0.000 0.986 491 D CA 1.513 55.588 54.000 0.125 0.000 0.847 491 D CB -0.294 40.596 40.800 0.150 0.000 0.942 491 D HN 0.653 nan 8.370 nan 0.000 0.467 492 H N -2.965 116.174 119.070 0.114 0.000 2.539 492 H HA 0.131 4.685 4.556 -0.002 0.000 0.269 492 H C -0.084 175.299 175.328 0.091 0.000 0.980 492 H CA -0.592 55.511 56.048 0.092 0.000 1.152 492 H CB -0.912 28.884 29.762 0.056 0.000 1.407 492 H HN 0.143 nan 8.280 nan 0.000 0.564 493 Y N 2.350 122.414 120.300 -0.392 0.000 2.610 493 Y HA 0.006 4.551 4.550 -0.008 0.000 0.332 493 Y C 1.020 176.797 175.900 -0.204 0.000 1.201 493 Y CA 0.103 57.973 58.100 -0.384 0.000 1.465 493 Y CB 0.619 38.774 38.460 -0.509 0.000 1.283 493 Y HN 0.167 nan 8.280 nan 0.000 0.563 494 R N 3.747 123.792 120.500 -0.757 0.000 2.334 494 R HA 0.092 4.427 4.340 -0.007 0.000 0.212 494 R C -0.766 175.448 176.300 -0.144 0.000 0.897 494 R CA -0.047 55.875 56.100 -0.296 0.000 1.056 494 R CB 0.033 30.205 30.300 -0.214 0.000 1.046 494 R HN 0.830 nan 8.270 nan 0.000 0.513 495 Y N 0.000 120.011 120.300 -0.481 0.000 2.660 495 Y HA 0.000 4.546 4.550 -0.006 0.000 0.201 495 Y CA 0.000 58.058 58.100 -0.070 0.000 1.940 495 Y CB 0.000 38.552 38.460 0.154 0.000 1.050 495 Y HN 0.000 nan 8.280 nan 0.000 0.758