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 3pdi_1_G DATA FIRST_RESID 24 DATA SEQUENCE GCAKPKPGAT DGGCSFDGAQ IALLPVADVA HIVHGPIACA GSSWDNRGTR DATA SEQUENCE SSGPDLYRIG MTTDLTENDV IMGRAEKRLF HAIRQAVESY SPPAVFVYNT DATA SEQUENCE CVPALIGDDV DAVCKAAAER FGTPVIPVDS AGFYGTKNLG NRIAGEAMLK DATA SEQUENCE YVIGTREPDP LPVGSERPGI RVHDVNLIGE YNIAGEFWHV LPLLDELGLR DATA SEQUENCE VLCTLAGDAR YREVQTMHRA EVNMMVCSKA MLNVARKLQE TYGTPWFEGS DATA SEQUENCE FYGITDTSQA LRDFARLLDD PDLTARTEAL IAREEAKVRA ALEPWRARLE DATA SEQUENCE GKRVLLYTGG VKSWSVVSAL QDLGMKVVAT GTKKSTEEDK ARIRELMGDD DATA SEQUENCE VKMLDEGNAR VLLKTVDEYQ ADILIAGGRN MYTALKGRVP FLDINQEREF DATA SEQUENCE GYAGYDGMLE LVRQLCITLE CPVWEAV 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 24 G HA2 0.000 nan 3.960 nan 0.000 0.244 24 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 24 G C 0.000 174.918 174.900 0.031 0.000 0.946 24 G CA 0.000 45.115 45.100 0.025 0.000 0.502 25 C N -2.195 117.126 119.300 0.034 0.000 2.979 25 C HA 0.866 5.326 4.460 0.000 0.000 0.390 25 C C 0.391 175.406 174.990 0.042 0.000 1.062 25 C CA -0.177 58.866 59.018 0.041 0.000 1.057 25 C CB 0.944 28.712 27.740 0.047 0.000 1.443 25 C HN 2.528 nan 8.230 nan 0.000 0.578 26 A N 1.194 124.040 122.820 0.043 0.000 1.472 26 A HA 0.770 5.090 4.320 0.000 0.000 0.214 26 A C 0.187 177.798 177.584 0.045 0.000 1.836 26 A CA 1.266 53.328 52.037 0.041 0.000 1.436 26 A CB -0.079 18.941 19.000 0.033 0.000 1.362 26 A HN 2.506 nan 8.150 nan 0.000 0.359 27 K N -0.117 120.309 120.400 0.043 0.000 2.954 27 K HA -0.045 4.275 4.320 0.000 0.000 0.971 27 K C -3.634 172.988 176.600 0.037 0.000 1.507 27 K CA 0.560 56.874 56.287 0.044 0.000 1.220 27 K CB -1.361 31.171 32.500 0.052 0.000 3.366 27 K HN 0.318 nan 8.250 nan 0.000 0.111 28 P HA 0.466 nan 4.420 nan 0.000 0.306 28 P C -0.954 176.364 177.300 0.030 0.000 1.415 28 P CA -0.748 62.370 63.100 0.030 0.000 0.959 28 P CB 1.165 32.882 31.700 0.029 0.000 1.003 29 K N 3.565 123.981 120.400 0.026 0.000 2.559 29 K HA 0.036 4.356 4.320 0.000 0.000 0.279 29 K C -1.468 175.146 176.600 0.024 0.000 0.967 29 K CA -0.275 56.027 56.287 0.025 0.000 1.000 29 K CB -0.863 31.650 32.500 0.021 0.000 0.890 29 K HN 0.385 nan 8.250 nan 0.000 0.501 30 P HA -0.238 nan 4.420 nan 0.000 0.015 30 P C -0.723 176.591 177.300 0.023 0.000 0.595 30 P CA 1.346 64.460 63.100 0.022 0.000 1.033 30 P CB -0.771 30.940 31.700 0.017 0.000 1.904 31 G N -0.681 108.136 108.800 0.028 0.000 2.805 31 G HA2 0.505 4.465 3.960 0.000 0.000 0.283 31 G HA3 0.505 4.465 3.960 0.000 0.000 0.283 31 G C 0.513 175.437 174.900 0.040 0.000 1.508 31 G CA 0.252 45.371 45.100 0.031 0.000 1.042 31 G HN 0.266 nan 8.290 nan 0.000 0.543 32 A N 1.953 124.800 122.820 0.044 0.000 2.799 32 A HA -0.213 4.107 4.320 0.000 0.000 0.274 32 A C 1.303 178.920 177.584 0.054 0.000 1.393 32 A CA 1.649 53.720 52.037 0.057 0.000 0.909 32 A CB -2.255 16.788 19.000 0.073 0.000 1.012 32 A HN 1.783 nan 8.150 nan 0.000 0.653 33 T N 1.029 115.610 114.554 0.045 0.000 3.455 33 T HA 0.483 4.833 4.350 0.000 0.000 0.286 33 T C -0.368 174.359 174.700 0.044 0.000 1.157 33 T CA 0.262 62.389 62.100 0.046 0.000 1.090 33 T CB -0.337 68.555 68.868 0.040 0.000 1.112 33 T HN 0.667 nan 8.240 nan 0.000 0.779 34 D N 0.207 120.637 120.400 0.050 0.000 2.769 34 D HA 0.499 5.139 4.640 0.000 0.000 0.219 34 D C 0.386 176.720 176.300 0.056 0.000 1.245 34 D CA -0.966 53.063 54.000 0.048 0.000 0.801 34 D CB 1.423 42.247 40.800 0.040 0.000 1.598 34 D HN 0.461 nan 8.370 nan 0.000 0.485 35 G N -0.171 108.663 108.800 0.056 0.000 3.847 35 G HA2 0.464 4.424 3.960 0.000 0.000 0.189 35 G HA3 0.464 4.424 3.960 0.000 0.000 0.189 35 G C 0.558 175.490 174.900 0.053 0.000 0.907 35 G CA 0.812 45.946 45.100 0.057 0.000 0.893 35 G HN 1.477 nan 8.290 nan 0.000 0.379 36 G N -0.920 107.917 108.800 0.061 0.000 2.699 36 G HA2 0.261 4.221 3.960 0.000 0.000 0.686 36 G HA3 0.261 4.221 3.960 0.000 0.000 0.686 36 G C 0.392 175.340 174.900 0.080 0.000 1.301 36 G CA -0.097 45.044 45.100 0.069 0.000 0.816 36 G HN 1.614 nan 8.290 nan 0.000 0.595 37 C N 0.013 119.377 119.300 0.106 0.000 2.633 37 C HA 0.658 5.119 4.460 0.000 0.000 0.345 37 C C 2.327 177.370 174.990 0.089 0.000 1.384 37 C CA 0.173 59.263 59.018 0.120 0.000 2.418 37 C CB 0.479 28.313 27.740 0.157 0.000 2.425 37 C HN 1.016 nan 8.230 nan 0.000 0.705 38 S N -0.123 115.629 115.700 0.087 0.000 2.400 38 S HA -0.146 4.324 4.470 0.000 0.000 0.232 38 S C 1.290 175.908 174.600 0.030 0.000 1.025 38 S CA 1.697 59.920 58.200 0.038 0.000 0.993 38 S CB -0.583 62.622 63.200 0.008 0.000 0.808 38 S HN 0.795 nan 8.310 nan 0.000 0.478 39 F N 2.943 122.850 119.950 -0.072 0.000 2.031 39 F HA -0.197 4.330 4.527 0.000 0.000 0.295 39 F C 2.245 178.010 175.800 -0.060 0.000 1.133 39 F CA 1.975 59.938 58.000 -0.062 0.000 1.188 39 F CB -0.675 38.286 39.000 -0.066 0.000 0.974 39 F HN 0.090 nan 8.300 nan 0.000 0.473 40 D N 0.379 120.635 120.400 -0.240 0.000 2.192 40 D HA -0.248 4.392 4.640 0.000 0.000 0.189 40 D C 2.365 178.486 176.300 -0.299 0.000 1.007 40 D CA 2.025 55.828 54.000 -0.328 0.000 0.859 40 D CB -1.060 39.711 40.800 -0.048 0.000 0.936 40 D HN 0.470 nan 8.370 nan 0.000 0.447 41 G N 0.241 108.949 108.800 -0.154 0.000 2.459 41 G HA2 -0.180 3.780 3.960 0.000 0.000 0.217 41 G HA3 -0.180 3.780 3.960 0.000 0.000 0.217 41 G C 1.806 176.632 174.900 -0.124 0.000 1.183 41 G CA 1.966 46.999 45.100 -0.112 0.000 0.776 41 G HN 0.504 nan 8.290 nan 0.000 0.552 42 A N 0.010 122.763 122.820 -0.112 0.000 1.908 42 A HA -0.097 4.223 4.320 0.000 0.000 0.218 42 A C 2.315 179.857 177.584 -0.070 0.000 1.181 42 A CA 1.916 53.941 52.037 -0.020 0.000 0.627 42 A CB -0.453 18.598 19.000 0.085 0.000 0.818 42 A HN 0.425 nan 8.150 nan 0.000 0.445 43 Q N -0.781 118.782 119.800 -0.396 0.000 2.226 43 Q HA -0.106 4.234 4.340 0.000 0.000 0.204 43 Q C 1.884 177.704 176.000 -0.300 0.000 0.975 43 Q CA 0.965 56.450 55.803 -0.530 0.000 0.866 43 Q CB -0.192 28.000 28.738 -0.911 0.000 0.915 43 Q HN 0.653 nan 8.270 nan 0.000 0.440 44 I N -0.185 120.226 120.570 -0.266 0.000 2.493 44 I HA -0.167 4.003 4.170 0.000 0.000 0.254 44 I C 1.987 177.946 176.117 -0.263 0.000 1.160 44 I CA 0.930 62.064 61.300 -0.277 0.000 1.445 44 I CB -0.866 36.964 38.000 -0.284 0.000 1.086 44 I HN 0.050 nan 8.210 nan 0.000 0.433 45 A N -0.177 122.602 122.820 -0.068 0.000 2.115 45 A HA 0.191 4.511 4.320 0.000 0.000 0.211 45 A C 2.154 179.904 177.584 0.276 0.000 1.169 45 A CA 0.275 52.417 52.037 0.175 0.000 0.787 45 A CB -0.006 19.096 19.000 0.171 0.000 0.858 45 A HN 0.343 nan 8.150 nan 0.000 0.474 46 L N -1.062 120.306 121.223 0.242 0.000 2.575 46 L HA 0.221 4.561 4.340 0.000 0.000 0.228 46 L C 2.046 179.146 176.870 0.384 0.000 1.075 46 L CA 0.104 55.193 54.840 0.415 0.000 0.867 46 L CB -0.125 42.319 42.059 0.641 0.000 1.097 46 L HN 0.270 nan 8.230 nan 0.000 0.485 47 L N 1.086 122.347 121.223 0.064 0.000 2.079 47 L HA -0.118 4.222 4.340 0.000 0.000 0.210 47 L C -0.763 175.905 176.870 -0.336 0.000 1.081 47 L CA 1.230 55.881 54.840 -0.315 0.000 0.752 47 L CB -1.080 40.793 42.059 -0.309 0.000 0.896 47 L HN 0.236 nan 8.230 nan 0.000 0.433 48 P HA 0.032 nan 4.420 nan 0.000 0.254 48 P C -0.538 176.663 177.300 -0.166 0.000 1.631 48 P CA 0.529 63.420 63.100 -0.350 0.000 0.861 48 P CB -0.088 31.564 31.700 -0.081 0.000 1.663 49 V N 0.671 120.563 119.914 -0.036 0.000 2.259 49 V HA 0.321 4.441 4.120 0.000 0.000 0.267 49 V C 1.599 177.768 176.094 0.125 0.000 1.051 49 V CA -0.119 62.233 62.300 0.085 0.000 0.830 49 V CB 0.379 32.312 31.823 0.184 0.000 1.080 49 V HN 0.133 nan 8.190 nan 0.000 0.467 50 A N 3.720 126.597 122.820 0.095 0.000 1.933 50 A HA -0.148 4.172 4.320 0.000 0.000 0.218 50 A C 1.762 179.498 177.584 0.253 0.000 1.175 50 A CA 1.870 54.083 52.037 0.292 0.000 0.628 50 A CB -0.180 19.011 19.000 0.318 0.000 0.814 50 A HN 0.832 nan 8.150 nan 0.000 0.444 51 D N -0.931 119.550 120.400 0.134 0.000 2.340 51 D HA 0.129 4.769 4.640 0.000 0.000 0.220 51 D C 0.491 176.782 176.300 -0.016 0.000 1.039 51 D CA 0.005 54.044 54.000 0.066 0.000 0.866 51 D CB -0.563 40.270 40.800 0.056 0.000 0.913 51 D HN 0.176 nan 8.370 nan 0.000 0.523 52 V N 0.460 120.340 119.914 -0.057 0.000 3.036 52 V HA 0.579 4.699 4.120 0.000 0.000 0.308 52 V C 0.361 176.319 176.094 -0.227 0.000 1.070 52 V CA -0.765 61.351 62.300 -0.307 0.000 1.056 52 V CB 1.488 32.890 31.823 -0.702 0.000 1.084 52 V HN 0.351 nan 8.190 nan 0.000 0.471 53 A N 1.695 124.314 122.820 -0.335 0.000 2.304 53 A HA 0.680 5.000 4.320 0.000 0.000 0.323 53 A C -0.849 176.633 177.584 -0.170 0.000 1.195 53 A CA -0.354 51.584 52.037 -0.165 0.000 0.826 53 A CB 0.102 19.034 19.000 -0.114 0.000 1.184 53 A HN 0.968 nan 8.150 nan 0.000 0.496 54 H N 2.161 121.253 119.070 0.037 0.000 2.645 54 H HA 0.408 4.964 4.556 0.000 0.000 0.257 54 H C -0.589 174.889 175.328 0.250 0.000 1.269 54 H CA -0.105 56.086 56.048 0.239 0.000 1.409 54 H CB 0.526 30.430 29.762 0.237 0.000 1.434 54 H HN 0.562 nan 8.280 nan 0.000 0.505 55 I N 2.820 123.586 120.570 0.327 0.000 2.353 55 I HA 0.203 4.373 4.170 0.000 0.000 0.293 55 I C -0.144 176.196 176.117 0.371 0.000 0.992 55 I CA -0.922 60.520 61.300 0.237 0.000 1.268 55 I CB 1.559 39.632 38.000 0.121 0.000 1.387 55 I HN 0.185 nan 8.210 nan 0.000 0.478 56 V N 5.938 126.021 119.914 0.282 0.000 2.370 56 V HA 0.147 4.267 4.120 0.000 0.000 0.279 56 V C 0.211 176.418 176.094 0.188 0.000 1.029 56 V CA -0.462 62.009 62.300 0.286 0.000 0.870 56 V CB 1.118 33.052 31.823 0.186 0.000 0.984 56 V HN 0.656 nan 8.190 nan 0.000 0.451 57 H N 4.507 123.624 119.070 0.078 0.000 2.628 57 H HA 0.623 5.179 4.556 0.000 0.000 0.250 57 H C 0.050 175.359 175.328 -0.032 0.000 1.442 57 H CA 0.313 56.378 56.048 0.028 0.000 1.282 57 H CB 0.728 30.517 29.762 0.047 0.000 1.487 57 H HN 0.816 nan 8.280 nan 0.000 0.544 58 G N 3.894 112.529 108.800 -0.276 0.000 2.731 58 G HA2 0.326 4.286 3.960 0.000 0.000 0.309 58 G HA3 0.326 4.286 3.960 0.000 0.000 0.309 58 G C -3.292 171.481 174.900 -0.212 0.000 1.273 58 G CA -1.064 43.854 45.100 -0.303 0.000 0.798 58 G HN 0.255 nan 8.290 nan 0.000 0.509 59 P HA 0.365 nan 4.420 nan 0.000 0.281 59 P C 1.302 178.554 177.300 -0.080 0.000 1.281 59 P CA -0.731 62.311 63.100 -0.097 0.000 0.811 59 P CB 1.009 32.665 31.700 -0.074 0.000 1.154 60 I N -1.161 119.385 120.570 -0.041 0.000 2.657 60 I HA -0.232 3.938 4.170 0.000 0.000 0.261 60 I C 1.824 177.936 176.117 -0.008 0.000 1.212 60 I CA 1.587 62.879 61.300 -0.014 0.000 1.453 60 I CB -1.539 36.470 38.000 0.014 0.000 1.092 60 I HN 0.230 nan 8.210 nan 0.000 0.452 61 A N 1.496 124.299 122.820 -0.029 0.000 1.908 61 A HA -0.195 4.125 4.320 0.000 0.000 0.218 61 A C 2.544 180.113 177.584 -0.025 0.000 1.181 61 A CA 2.095 54.122 52.037 -0.017 0.000 0.627 61 A CB -1.016 17.968 19.000 -0.026 0.000 0.818 61 A HN 0.621 nan 8.150 nan 0.000 0.445 62 C N -0.981 118.255 119.300 -0.106 0.000 2.548 62 C HA 0.235 4.695 4.460 0.000 0.000 0.284 62 C C 3.074 178.060 174.990 -0.007 0.000 1.252 62 C CA 0.466 59.355 59.018 -0.214 0.000 1.725 62 C CB -1.518 25.917 27.740 -0.508 0.000 2.098 62 C HN 0.704 nan 8.230 nan 0.000 0.471 63 A N 1.013 123.834 122.820 0.003 0.000 1.889 63 A HA 0.331 4.651 4.320 0.000 0.000 0.209 63 A C 2.378 180.071 177.584 0.181 0.000 1.315 63 A CA 2.052 54.153 52.037 0.107 0.000 0.611 63 A CB -1.771 17.242 19.000 0.022 0.000 0.950 63 A HN 0.923 nan 8.150 nan 0.000 0.477 64 G N -0.487 108.419 108.800 0.176 0.000 3.515 64 G HA2 -0.513 3.447 3.960 0.000 0.000 0.339 64 G HA3 -0.513 3.447 3.960 0.000 0.000 0.339 64 G C 1.885 177.029 174.900 0.407 0.000 1.554 64 G CA 3.822 49.115 45.100 0.322 0.000 1.684 64 G HN 1.494 nan 8.290 nan 0.000 1.168 65 S N 0.192 116.020 115.700 0.213 0.000 2.371 65 S HA -0.002 4.468 4.470 0.000 0.000 0.224 65 S C 2.232 176.908 174.600 0.127 0.000 1.029 65 S CA 1.801 60.075 58.200 0.125 0.000 0.978 65 S CB -0.542 62.704 63.200 0.077 0.000 0.833 65 S HN 1.301 nan 8.310 nan 0.000 0.466 66 S N -0.003 115.802 115.700 0.175 0.000 2.786 66 S HA 0.084 4.554 4.470 0.000 0.000 0.223 66 S C 0.821 175.520 174.600 0.165 0.000 0.956 66 S CA -0.016 58.262 58.200 0.130 0.000 0.961 66 S CB -0.655 62.628 63.200 0.138 0.000 0.784 66 S HN 0.826 nan 8.310 nan 0.000 0.519 67 W N 3.548 124.839 121.300 -0.014 0.000 2.780 67 W HA 0.113 4.773 4.660 -0.000 0.000 0.272 67 W C 1.205 177.699 176.519 -0.041 0.000 1.116 67 W CA 1.003 58.332 57.345 -0.027 0.000 1.600 67 W CB -0.728 28.723 29.460 -0.016 0.000 1.086 67 W HN 0.257 nan 8.180 nan 0.000 0.584 68 D N 0.831 120.998 120.400 -0.388 0.000 2.154 68 D HA -0.310 4.330 4.640 0.000 0.000 0.190 68 D C 0.995 177.230 176.300 -0.108 0.000 1.003 68 D CA 2.090 55.867 54.000 -0.372 0.000 0.849 68 D CB -1.130 39.447 40.800 -0.371 0.000 0.942 68 D HN 0.358 nan 8.370 nan 0.000 0.446 69 N N 0.255 118.925 118.700 -0.050 0.000 2.820 69 N HA -0.181 4.559 4.740 0.000 0.000 0.199 69 N C -0.490 175.003 175.510 -0.028 0.000 0.887 69 N CA 1.489 54.534 53.050 -0.007 0.000 0.962 69 N CB -0.352 38.162 38.487 0.045 0.000 1.062 69 N HN 0.599 nan 8.380 nan 0.000 0.580 70 R N 0.072 120.558 120.500 -0.022 0.000 2.663 70 R HA 0.542 4.882 4.340 0.000 0.000 0.267 70 R C 0.493 176.773 176.300 -0.034 0.000 1.038 70 R CA 0.371 56.450 56.100 -0.035 0.000 0.886 70 R CB 1.030 31.305 30.300 -0.041 0.000 1.249 70 R HN 1.165 nan 8.270 nan 0.000 0.463 71 G N 1.211 109.984 108.800 -0.044 0.000 3.298 71 G HA2 -0.312 3.648 3.960 0.000 0.000 0.260 71 G HA3 -0.312 3.648 3.960 0.000 0.000 0.260 71 G C -0.316 174.559 174.900 -0.041 0.000 1.681 71 G CA 0.033 45.102 45.100 -0.052 0.000 1.094 71 G HN 0.977 nan 8.290 nan 0.000 0.575 72 T N 1.255 115.787 114.554 -0.037 0.000 2.848 72 T HA 0.369 4.719 4.350 0.000 0.000 0.340 72 T C 0.516 175.212 174.700 -0.007 0.000 1.091 72 T CA 1.073 63.146 62.100 -0.046 0.000 1.123 72 T CB 0.835 69.610 68.868 -0.156 0.000 1.042 72 T HN 0.742 nan 8.240 nan 0.000 0.544 73 R N 0.181 120.665 120.500 -0.025 0.000 2.686 73 R HA 0.560 4.900 4.340 0.000 0.000 0.286 73 R C -0.613 175.730 176.300 0.072 0.000 0.969 73 R CA -0.384 55.704 56.100 -0.020 0.000 0.898 73 R CB 1.978 32.155 30.300 -0.205 0.000 1.183 73 R HN 0.713 nan 8.270 nan 0.000 0.456 74 S N 0.353 116.150 115.700 0.162 0.000 2.549 74 S HA 0.298 4.768 4.470 0.000 0.000 0.297 74 S C 0.161 174.910 174.600 0.248 0.000 1.115 74 S CA -0.560 57.774 58.200 0.223 0.000 1.059 74 S CB 1.210 64.600 63.200 0.316 0.000 1.046 74 S HN 0.655 nan 8.310 nan 0.000 0.506 75 S N 2.346 118.221 115.700 0.291 0.000 2.583 75 S HA 0.565 5.035 4.470 0.000 0.000 0.239 75 S C 0.812 175.521 174.600 0.181 0.000 0.966 75 S CA 0.085 58.474 58.200 0.315 0.000 0.973 75 S CB -0.054 63.317 63.200 0.285 0.000 0.794 75 S HN 1.072 nan 8.310 nan 0.000 0.463 76 G N 1.923 110.816 108.800 0.156 0.000 3.019 76 G HA2 0.339 4.299 3.960 0.000 0.000 0.125 76 G HA3 0.339 4.299 3.960 0.000 0.000 0.125 76 G C -2.897 172.065 174.900 0.103 0.000 1.193 76 G CA -0.397 44.770 45.100 0.111 0.000 1.432 76 G HN 0.358 nan 8.290 nan 0.000 0.687 77 P HA 0.195 nan 4.420 nan 0.000 0.266 77 P C -0.841 176.515 177.300 0.092 0.000 1.195 77 P CA 0.615 63.766 63.100 0.084 0.000 0.768 77 P CB 0.979 32.734 31.700 0.091 0.000 0.838 78 D N 2.049 122.451 120.400 0.003 0.000 2.479 78 D HA -0.026 4.614 4.640 0.000 0.000 0.218 78 D C 1.322 177.484 176.300 -0.229 0.000 1.177 78 D CA -0.390 53.531 54.000 -0.132 0.000 0.830 78 D CB 0.022 40.733 40.800 -0.148 0.000 1.014 78 D HN 0.068 nan 8.370 nan 0.000 0.503 79 L N 1.513 122.679 121.223 -0.094 0.000 2.081 79 L HA -0.225 4.115 4.340 0.000 0.000 0.212 79 L C 2.170 178.981 176.870 -0.097 0.000 1.080 79 L CA 1.770 56.538 54.840 -0.119 0.000 0.754 79 L CB -1.169 40.851 42.059 -0.065 0.000 0.893 79 L HN 0.301 nan 8.230 nan 0.000 0.433 80 Y N -2.301 117.991 120.300 -0.012 0.000 2.639 80 Y HA -0.011 4.539 4.550 0.000 0.000 0.297 80 Y C 2.091 177.943 175.900 -0.080 0.000 1.151 80 Y CA 0.506 58.568 58.100 -0.064 0.000 1.335 80 Y CB -0.661 37.714 38.460 -0.143 0.000 0.994 80 Y HN 0.014 nan 8.280 nan 0.000 0.548 81 R N 0.285 120.369 120.500 -0.693 0.000 2.280 81 R HA 0.163 4.503 4.340 0.000 0.000 0.195 81 R C -0.376 175.843 176.300 -0.134 0.000 0.935 81 R CA -0.030 55.791 56.100 -0.466 0.000 1.033 81 R CB 0.050 30.024 30.300 -0.543 0.000 0.964 81 R HN 0.297 nan 8.270 nan 0.000 0.489 82 I N 1.046 121.502 120.570 -0.190 0.000 2.379 82 I HA 0.084 4.254 4.170 0.000 0.000 0.290 82 I C 0.884 176.821 176.117 -0.301 0.000 1.063 82 I CA -0.202 60.974 61.300 -0.207 0.000 1.351 82 I CB 0.990 38.802 38.000 -0.314 0.000 1.410 82 I HN -0.017 nan 8.210 nan 0.000 0.505 83 G N 7.696 116.125 108.800 -0.617 0.000 2.299 83 G HA2 0.311 4.271 3.960 0.000 0.000 0.256 83 G HA3 0.311 4.271 3.960 0.000 0.000 0.256 83 G C -0.203 174.367 174.900 -0.550 0.000 1.259 83 G CA -0.377 44.158 45.100 -0.943 0.000 0.943 83 G HN 0.505 nan 8.290 nan 0.000 0.479 84 M N 1.801 121.225 119.600 -0.294 0.000 2.326 84 M HA 0.504 4.984 4.480 0.000 0.000 0.306 84 M C -0.369 175.880 176.300 -0.085 0.000 1.054 84 M CA -0.469 54.733 55.300 -0.164 0.000 0.922 84 M CB 2.886 35.443 32.600 -0.073 0.000 1.632 84 M HN 0.547 nan 8.290 nan 0.000 0.436 85 T N 0.757 115.268 114.554 -0.071 0.000 3.047 85 T HA 0.231 4.581 4.350 0.000 0.000 0.340 85 T C -1.268 173.434 174.700 0.003 0.000 1.421 85 T CA -0.464 61.627 62.100 -0.014 0.000 1.090 85 T CB 1.726 70.569 68.868 -0.041 0.000 1.292 85 T HN 0.726 nan 8.240 nan 0.000 0.480 86 T N 2.275 116.860 114.554 0.052 0.000 2.761 86 T HA 0.322 4.672 4.350 0.000 0.000 0.296 86 T C -0.234 174.470 174.700 0.008 0.000 0.934 86 T CA -0.106 62.035 62.100 0.068 0.000 1.091 86 T CB 0.342 69.326 68.868 0.194 0.000 0.896 86 T HN 0.526 nan 8.240 nan 0.000 0.515 87 D N 5.097 125.498 120.400 0.002 0.000 2.973 87 D HA 0.231 4.871 4.640 0.000 0.000 0.263 87 D C 0.294 176.582 176.300 -0.020 0.000 1.266 87 D CA -0.409 53.580 54.000 -0.019 0.000 0.975 87 D CB -0.391 40.400 40.800 -0.015 0.000 1.032 87 D HN 0.599 nan 8.370 nan 0.000 0.510 88 L N 1.963 123.160 121.223 -0.042 0.000 2.700 88 L HA 0.046 4.386 4.340 0.000 0.000 0.272 88 L C 1.488 178.345 176.870 -0.022 0.000 1.176 88 L CA 0.012 54.830 54.840 -0.036 0.000 0.961 88 L CB -0.411 41.599 42.059 -0.082 0.000 1.249 88 L HN 0.288 nan 8.230 nan 0.000 0.487 89 T N -1.158 113.393 114.554 -0.006 0.000 2.766 89 T HA 0.023 4.373 4.350 0.000 0.000 0.295 89 T C 1.082 175.781 174.700 -0.001 0.000 1.024 89 T CA -0.249 61.850 62.100 -0.002 0.000 1.018 89 T CB 1.295 70.165 68.868 0.004 0.000 1.002 89 T HN 0.749 nan 8.240 nan 0.000 0.532 90 E N 1.036 121.237 120.200 0.001 0.000 2.077 90 E HA -0.244 4.106 4.350 0.000 0.000 0.193 90 E C 1.767 178.371 176.600 0.008 0.000 0.989 90 E CA 1.696 58.097 56.400 0.003 0.000 0.800 90 E CB -0.394 29.308 29.700 0.004 0.000 0.746 90 E HN 0.811 nan 8.360 nan 0.000 0.452 91 N N 1.255 119.961 118.700 0.010 0.000 2.060 91 N HA -0.200 4.540 4.740 0.000 0.000 0.195 91 N C 1.492 177.014 175.510 0.020 0.000 1.028 91 N CA 1.814 54.873 53.050 0.014 0.000 0.861 91 N CB -0.197 38.299 38.487 0.014 0.000 1.029 91 N HN 0.229 nan 8.380 nan 0.000 0.428 92 D N -0.014 120.400 120.400 0.022 0.000 2.228 92 D HA -0.120 4.520 4.640 0.000 0.000 0.203 92 D C 1.835 178.154 176.300 0.032 0.000 0.988 92 D CA 1.068 55.088 54.000 0.034 0.000 0.864 92 D CB -0.222 40.601 40.800 0.038 0.000 0.928 92 D HN 0.368 nan 8.370 nan 0.000 0.469 93 V N -0.329 119.597 119.914 0.020 0.000 3.649 93 V HA 0.107 4.227 4.120 0.000 0.000 0.275 93 V C 1.187 177.295 176.094 0.022 0.000 1.281 93 V CA -0.270 62.042 62.300 0.021 0.000 1.143 93 V CB -1.066 30.763 31.823 0.011 0.000 0.892 93 V HN 0.071 nan 8.190 nan 0.000 0.441 94 I N -0.184 120.398 120.570 0.020 0.000 2.624 94 I HA 0.423 4.593 4.170 0.000 0.000 0.307 94 I C 0.560 176.692 176.117 0.024 0.000 1.191 94 I CA -0.472 60.839 61.300 0.019 0.000 1.708 94 I CB -1.099 36.910 38.000 0.016 0.000 1.521 94 I HN 0.184 nan 8.210 nan 0.000 0.805 95 M N 4.674 124.290 119.600 0.027 0.000 1.983 95 M HA 0.039 4.519 4.480 0.000 0.000 0.285 95 M C 1.726 178.049 176.300 0.038 0.000 0.866 95 M CA 1.890 57.211 55.300 0.034 0.000 0.858 95 M CB -1.240 31.380 32.600 0.033 0.000 1.176 95 M HN 0.916 nan 8.290 nan 0.000 0.362 96 G N -0.632 108.196 108.800 0.047 0.000 2.729 96 G HA2 -0.336 3.624 3.960 0.000 0.000 0.216 96 G HA3 -0.336 3.624 3.960 0.000 0.000 0.216 96 G C 1.051 175.987 174.900 0.059 0.000 1.252 96 G CA 0.552 45.679 45.100 0.045 0.000 0.751 96 G HN 0.730 nan 8.290 nan 0.000 0.527 97 R N 1.920 122.457 120.500 0.062 0.000 2.152 97 R HA 0.326 4.666 4.340 0.000 0.000 0.232 97 R C 2.919 179.287 176.300 0.113 0.000 1.117 97 R CA 2.508 58.656 56.100 0.080 0.000 0.981 97 R CB -0.780 29.561 30.300 0.068 0.000 0.870 97 R HN 0.979 nan 8.270 nan 0.000 0.451 98 A N 0.548 123.440 122.820 0.119 0.000 1.927 98 A HA -0.291 4.029 4.320 0.000 0.000 0.220 98 A C 1.950 179.680 177.584 0.243 0.000 1.185 98 A CA 2.104 54.259 52.037 0.196 0.000 0.639 98 A CB -0.531 18.580 19.000 0.185 0.000 0.820 98 A HN 0.561 nan 8.150 nan 0.000 0.451 99 E N -0.520 119.762 120.200 0.137 0.000 2.046 99 E HA -0.130 4.220 4.350 0.000 0.000 0.190 99 E C 2.083 178.738 176.600 0.091 0.000 0.982 99 E CA 0.904 57.348 56.400 0.072 0.000 0.800 99 E CB -0.107 29.609 29.700 0.027 0.000 0.756 99 E HN 0.453 nan 8.360 nan 0.000 0.449 100 K N 0.998 121.461 120.400 0.105 0.000 2.015 100 K HA -0.229 4.092 4.320 0.000 0.000 0.220 100 K C 2.109 178.880 176.600 0.284 0.000 1.055 100 K CA 1.233 57.620 56.287 0.167 0.000 0.951 100 K CB -0.558 32.064 32.500 0.202 0.000 0.725 100 K HN 0.093 nan 8.250 nan 0.000 0.449 101 R N 0.851 121.510 120.500 0.266 0.000 2.136 101 R HA -0.182 4.158 4.340 0.000 0.000 0.242 101 R C 2.509 178.939 176.300 0.216 0.000 1.131 101 R CA 1.645 57.899 56.100 0.257 0.000 0.937 101 R CB -0.910 29.507 30.300 0.195 0.000 0.863 101 R HN 0.311 nan 8.270 nan 0.000 0.435 102 L N -0.034 121.285 121.223 0.161 0.000 1.990 102 L HA -0.252 4.088 4.340 0.000 0.000 0.213 102 L C 2.414 179.313 176.870 0.048 0.000 1.072 102 L CA 1.702 56.571 54.840 0.049 0.000 0.755 102 L CB -0.445 41.487 42.059 -0.210 0.000 0.889 102 L HN 0.123 nan 8.230 nan 0.000 0.432 103 F N 0.554 120.454 119.950 -0.084 0.000 2.091 103 F HA -0.325 4.202 4.527 0.000 0.000 0.299 103 F C 2.293 178.004 175.800 -0.149 0.000 1.103 103 F CA 2.406 60.335 58.000 -0.118 0.000 1.228 103 F CB -0.386 38.489 39.000 -0.209 0.000 0.984 103 F HN 0.251 nan 8.300 nan 0.000 0.477 104 H N -1.050 118.100 119.070 0.134 0.000 2.502 104 H HA 0.137 4.693 4.556 0.000 0.000 0.283 104 H C 2.207 177.470 175.328 -0.108 0.000 1.015 104 H CA 0.691 56.737 56.048 -0.003 0.000 1.298 104 H CB -0.262 29.553 29.762 0.088 0.000 1.411 104 H HN 0.335 nan 8.280 nan 0.000 0.556 105 A N 0.874 123.715 122.820 0.035 0.000 1.898 105 A HA -0.112 4.208 4.320 0.000 0.000 0.216 105 A C 2.192 179.707 177.584 -0.116 0.000 1.181 105 A CA 1.290 53.319 52.037 -0.012 0.000 0.620 105 A CB -0.560 18.464 19.000 0.040 0.000 0.819 105 A HN 0.326 nan 8.150 nan 0.000 0.442 106 I N -0.832 119.617 120.570 -0.200 0.000 2.252 106 I HA -0.233 3.937 4.170 0.000 0.000 0.245 106 I C 2.630 178.449 176.117 -0.496 0.000 1.102 106 I CA 1.596 62.722 61.300 -0.289 0.000 1.385 106 I CB -0.368 37.463 38.000 -0.282 0.000 1.064 106 I HN 0.355 nan 8.210 nan 0.000 0.414 107 R N 1.057 121.100 120.500 -0.762 0.000 2.105 107 R HA -0.257 4.083 4.340 0.000 0.000 0.239 107 R C 2.313 178.334 176.300 -0.465 0.000 1.135 107 R CA 1.851 57.352 56.100 -0.998 0.000 0.967 107 R CB -0.258 29.479 30.300 -0.939 0.000 0.861 107 R HN 0.457 nan 8.270 nan 0.000 0.442 108 Q N -0.312 119.327 119.800 -0.268 0.000 2.079 108 Q HA -0.128 4.212 4.340 0.000 0.000 0.200 108 Q C 1.967 177.895 176.000 -0.120 0.000 0.974 108 Q CA 1.514 57.224 55.803 -0.155 0.000 0.840 108 Q CB -0.097 28.595 28.738 -0.077 0.000 0.898 108 Q HN 0.472 nan 8.270 nan 0.000 0.430 109 A N 0.411 123.179 122.820 -0.086 0.000 1.883 109 A HA -0.183 4.137 4.320 0.000 0.000 0.217 109 A C 2.181 179.752 177.584 -0.022 0.000 1.186 109 A CA 2.034 54.088 52.037 0.028 0.000 0.624 109 A CB -1.072 17.916 19.000 -0.020 0.000 0.822 109 A HN 0.422 nan 8.150 nan 0.000 0.444 110 V N -0.994 118.828 119.914 -0.153 0.000 2.358 110 V HA -0.214 3.906 4.120 0.000 0.000 0.246 110 V C 2.343 178.357 176.094 -0.134 0.000 1.047 110 V CA 2.142 64.352 62.300 -0.151 0.000 1.035 110 V CB -1.047 30.646 31.823 -0.216 0.000 0.658 110 V HN 0.734 nan 8.190 nan 0.000 0.452 111 E N 1.884 121.979 120.200 -0.174 0.000 2.046 111 E HA -0.178 4.172 4.350 0.000 0.000 0.190 111 E C 2.123 178.610 176.600 -0.188 0.000 0.982 111 E CA 2.106 58.417 56.400 -0.148 0.000 0.800 111 E CB -0.582 29.036 29.700 -0.137 0.000 0.756 111 E HN 0.634 nan 8.360 nan 0.000 0.449 112 S N -0.074 115.459 115.700 -0.278 0.000 2.368 112 S HA -0.093 4.377 4.470 0.000 0.000 0.224 112 S C 1.328 175.536 174.600 -0.654 0.000 1.029 112 S CA 1.414 59.285 58.200 -0.548 0.000 0.988 112 S CB -0.304 62.379 63.200 -0.861 0.000 0.838 112 S HN 0.394 nan 8.310 nan 0.000 0.462 113 Y N 0.465 120.722 120.300 -0.073 0.000 2.453 113 Y HA 0.349 4.899 4.550 0.000 0.000 0.247 113 Y C 1.154 177.015 175.900 -0.066 0.000 1.124 113 Y CA -0.613 57.449 58.100 -0.064 0.000 1.243 113 Y CB -0.140 38.281 38.460 -0.066 0.000 1.213 113 Y HN 0.003 nan 8.280 nan 0.000 0.523 114 S N 0.676 116.389 115.700 0.020 0.000 3.477 114 S HA -0.150 4.320 4.470 0.000 0.000 0.357 114 S C -2.133 172.458 174.600 -0.014 0.000 1.083 114 S CA 0.259 58.453 58.200 -0.011 0.000 1.042 114 S CB -1.743 61.448 63.200 -0.015 0.000 0.911 114 S HN 0.380 nan 8.310 nan 0.000 0.490 115 P HA 0.043 nan 4.420 nan 0.000 0.271 115 P C -1.467 175.760 177.300 -0.121 0.000 1.228 115 P CA -0.779 62.278 63.100 -0.072 0.000 0.797 115 P CB 0.064 31.692 31.700 -0.120 0.000 0.914 116 P HA 0.047 nan 4.420 nan 0.000 0.220 116 P C 0.260 177.304 177.300 -0.427 0.000 1.152 116 P CA 1.329 64.297 63.100 -0.220 0.000 0.812 116 P CB 0.248 31.849 31.700 -0.166 0.000 0.792 117 A N -1.524 120.983 122.820 -0.522 0.000 2.599 117 A HA 0.623 4.943 4.320 0.000 0.000 0.290 117 A C -1.728 175.591 177.584 -0.442 0.000 1.101 117 A CA -0.447 51.213 52.037 -0.628 0.000 0.674 117 A CB 1.530 19.682 19.000 -1.412 0.000 1.277 117 A HN -0.167 nan 8.150 nan 0.000 0.419 118 V N 0.530 120.300 119.914 -0.240 0.000 2.733 118 V HA 0.622 4.742 4.120 0.000 0.000 0.306 118 V C -1.767 174.445 176.094 0.197 0.000 1.084 118 V CA -0.435 61.778 62.300 -0.146 0.000 0.905 118 V CB 1.787 33.543 31.823 -0.111 0.000 1.010 118 V HN 0.686 nan 8.190 nan 0.000 0.424 119 F N 3.373 123.140 119.950 -0.304 0.000 2.427 119 F HA 0.599 5.126 4.527 0.000 0.000 0.348 119 F C 0.025 175.628 175.800 -0.329 0.000 1.125 119 F CA -1.417 56.362 58.000 -0.368 0.000 0.989 119 F CB 1.834 40.544 39.000 -0.482 0.000 1.165 119 F HN 0.134 nan 8.300 nan 0.000 0.442 120 V N 5.021 124.841 119.914 -0.156 0.000 2.370 120 V HA 0.296 4.416 4.120 0.000 0.000 0.279 120 V C -0.729 175.267 176.094 -0.164 0.000 1.029 120 V CA -0.807 61.453 62.300 -0.068 0.000 0.870 120 V CB 0.872 32.670 31.823 -0.041 0.000 0.984 120 V HN 0.455 nan 8.190 nan 0.000 0.451 121 Y N 3.448 123.854 120.300 0.176 0.000 2.328 121 Y HA 0.345 4.895 4.550 0.000 0.000 0.337 121 Y C 0.719 176.725 175.900 0.177 0.000 1.008 121 Y CA -0.239 57.990 58.100 0.215 0.000 1.129 121 Y CB 0.989 39.688 38.460 0.399 0.000 1.185 121 Y HN 0.599 nan 8.280 nan 0.000 0.476 122 N N 1.318 120.161 118.700 0.238 0.000 2.493 122 N HA 0.512 5.253 4.740 0.000 0.000 0.275 122 N C -1.108 174.416 175.510 0.024 0.000 1.186 122 N CA -0.007 53.122 53.050 0.133 0.000 0.978 122 N CB 0.986 39.520 38.487 0.079 0.000 1.184 122 N HN 0.715 nan 8.380 nan 0.000 0.487 123 T N -0.044 114.475 114.554 -0.059 0.000 2.843 123 T HA 0.221 4.572 4.350 0.000 0.000 0.302 123 T C 1.102 175.678 174.700 -0.206 0.000 1.232 123 T CA -0.704 61.265 62.100 -0.219 0.000 1.009 123 T CB 0.911 69.589 68.868 -0.317 0.000 1.254 123 T HN 0.609 nan 8.240 nan 0.000 0.504 124 C N 0.626 119.755 119.300 -0.285 0.000 2.393 124 C HA -0.089 4.371 4.460 0.000 0.000 0.276 124 C C 2.810 177.845 174.990 0.075 0.000 1.215 124 C CA 0.632 59.473 59.018 -0.296 0.000 1.743 124 C CB -1.201 26.501 27.740 -0.064 0.000 2.044 124 C HN 0.762 nan 8.230 nan 0.000 0.464 125 V N 1.837 121.766 119.914 0.025 0.000 2.255 125 V HA -0.164 3.956 4.120 0.000 0.000 0.247 125 V C -0.195 175.937 176.094 0.062 0.000 1.051 125 V CA 2.530 64.861 62.300 0.052 0.000 1.018 125 V CB -1.742 30.071 31.823 -0.016 0.000 0.641 125 V HN 0.406 nan 8.190 nan 0.000 0.445 126 P HA -0.049 nan 4.420 nan 0.000 0.221 126 P C 1.521 178.910 177.300 0.148 0.000 1.150 126 P CA 1.636 64.783 63.100 0.078 0.000 0.800 126 P CB -0.108 31.635 31.700 0.073 0.000 0.787 127 A N -0.786 122.130 122.820 0.160 0.000 1.930 127 A HA -0.131 4.189 4.320 0.000 0.000 0.217 127 A C 2.112 179.857 177.584 0.268 0.000 1.175 127 A CA 1.124 53.303 52.037 0.237 0.000 0.627 127 A CB -1.568 17.607 19.000 0.292 0.000 0.815 127 A HN 0.127 nan 8.150 nan 0.000 0.443 128 L N 0.584 121.989 121.223 0.304 0.000 1.976 128 L HA -0.093 4.247 4.340 0.000 0.000 0.209 128 L C 2.212 179.150 176.870 0.114 0.000 1.071 128 L CA 2.103 57.067 54.840 0.207 0.000 0.746 128 L CB -0.419 41.755 42.059 0.192 0.000 0.890 128 L HN 0.590 nan 8.230 nan 0.000 0.432 129 I N -2.359 118.272 120.570 0.102 0.000 3.454 129 I HA 0.136 4.306 4.170 0.000 0.000 0.297 129 I C 1.237 177.399 176.117 0.075 0.000 1.298 129 I CA 0.721 62.065 61.300 0.073 0.000 1.297 129 I CB -1.358 36.681 38.000 0.065 0.000 1.017 129 I HN 0.471 nan 8.210 nan 0.000 0.528 130 G N 1.224 110.079 108.800 0.091 0.000 2.136 130 G HA2 -0.278 3.682 3.960 0.000 0.000 0.242 130 G HA3 -0.278 3.682 3.960 0.000 0.000 0.242 130 G C -0.245 174.707 174.900 0.086 0.000 0.989 130 G CA 0.229 45.378 45.100 0.081 0.000 0.682 130 G HN 0.562 nan 8.290 nan 0.000 0.522 131 D N 0.716 121.182 120.400 0.111 0.000 2.487 131 D HA 0.334 4.974 4.640 0.000 0.000 0.243 131 D C 0.346 176.696 176.300 0.083 0.000 1.154 131 D CA 0.257 54.325 54.000 0.112 0.000 0.876 131 D CB 0.670 41.585 40.800 0.190 0.000 1.161 131 D HN 0.158 nan 8.370 nan 0.000 0.478 132 D N 2.952 123.381 120.400 0.049 0.000 2.517 132 D HA 0.009 4.649 4.640 0.000 0.000 0.220 132 D C 1.349 177.653 176.300 0.008 0.000 1.158 132 D CA -0.421 53.597 54.000 0.031 0.000 0.992 132 D CB 0.274 41.085 40.800 0.018 0.000 1.058 132 D HN 0.151 nan 8.370 nan 0.000 0.516 133 V N 1.451 121.371 119.914 0.010 0.000 2.220 133 V HA -0.257 3.863 4.120 0.000 0.000 0.246 133 V C 1.559 177.641 176.094 -0.021 0.000 1.049 133 V CA 1.593 63.876 62.300 -0.027 0.000 1.003 133 V CB -0.774 31.042 31.823 -0.012 0.000 0.634 133 V HN 0.240 nan 8.190 nan 0.000 0.444 134 D N 1.853 122.248 120.400 -0.008 0.000 2.191 134 D HA -0.235 4.405 4.640 0.000 0.000 0.190 134 D C 2.164 178.463 176.300 -0.002 0.000 1.007 134 D CA 2.562 56.556 54.000 -0.009 0.000 0.865 134 D CB -0.699 40.101 40.800 -0.000 0.000 0.929 134 D HN 0.647 nan 8.370 nan 0.000 0.447 135 A N 0.223 123.045 122.820 0.004 0.000 1.872 135 A HA -0.061 4.259 4.320 0.000 0.000 0.214 135 A C 2.452 180.051 177.584 0.024 0.000 1.187 135 A CA 1.075 53.116 52.037 0.007 0.000 0.614 135 A CB -0.684 18.315 19.000 -0.000 0.000 0.826 135 A HN 0.149 nan 8.150 nan 0.000 0.442 136 V N -0.715 119.214 119.914 0.024 0.000 2.469 136 V HA -0.339 3.781 4.120 0.000 0.000 0.251 136 V C 2.567 178.731 176.094 0.118 0.000 1.064 136 V CA 1.997 64.344 62.300 0.078 0.000 1.066 136 V CB -1.220 30.624 31.823 0.035 0.000 0.667 136 V HN 0.713 nan 8.190 nan 0.000 0.461 137 C N -0.718 118.609 119.300 0.044 0.000 2.476 137 C HA -0.080 4.380 4.460 0.000 0.000 0.278 137 C C 2.816 177.834 174.990 0.047 0.000 1.274 137 C CA 0.930 59.963 59.018 0.025 0.000 1.713 137 C CB -0.719 27.008 27.740 -0.021 0.000 2.039 137 C HN 0.527 nan 8.230 nan 0.000 0.484 138 K N 1.300 121.722 120.400 0.037 0.000 2.097 138 K HA -0.119 4.202 4.320 0.000 0.000 0.206 138 K C 2.053 178.687 176.600 0.057 0.000 1.049 138 K CA 1.668 57.975 56.287 0.033 0.000 0.933 138 K CB -0.325 32.185 32.500 0.017 0.000 0.717 138 K HN 0.423 nan 8.250 nan 0.000 0.442 139 A N 0.985 123.865 122.820 0.099 0.000 1.933 139 A HA -0.077 4.243 4.320 0.000 0.000 0.218 139 A C 2.312 180.018 177.584 0.203 0.000 1.175 139 A CA 1.846 53.971 52.037 0.147 0.000 0.628 139 A CB -0.546 18.564 19.000 0.183 0.000 0.814 139 A HN 0.442 nan 8.150 nan 0.000 0.444 140 A N -0.062 122.904 122.820 0.242 0.000 1.873 140 A HA 0.229 4.549 4.320 0.000 0.000 0.215 140 A C 2.509 180.207 177.584 0.191 0.000 1.186 140 A CA 1.983 54.148 52.037 0.214 0.000 0.616 140 A CB -1.230 17.836 19.000 0.109 0.000 0.823 140 A HN 1.104 nan 8.150 nan 0.000 0.442 141 A N 0.276 123.152 122.820 0.092 0.000 1.870 141 A HA -0.331 3.989 4.320 0.000 0.000 0.219 141 A C 1.873 179.468 177.584 0.019 0.000 1.286 141 A CA 2.178 54.244 52.037 0.048 0.000 0.682 141 A CB -1.124 17.890 19.000 0.023 0.000 0.844 141 A HN 0.638 nan 8.150 nan 0.000 0.460 142 E N -0.912 119.280 120.200 -0.013 0.000 2.049 142 E HA -0.248 4.102 4.350 0.000 0.000 0.198 142 E C 2.291 178.807 176.600 -0.140 0.000 1.007 142 E CA 1.466 57.834 56.400 -0.053 0.000 0.809 142 E CB -0.291 29.384 29.700 -0.043 0.000 0.749 142 E HN 0.522 nan 8.360 nan 0.000 0.450 143 R N -0.540 119.782 120.500 -0.297 0.000 2.148 143 R HA -0.078 4.263 4.340 0.000 0.000 0.227 143 R C 1.658 177.581 176.300 -0.628 0.000 1.103 143 R CA 1.081 56.834 56.100 -0.578 0.000 0.983 143 R CB 0.008 29.715 30.300 -0.987 0.000 0.874 143 R HN 0.264 nan 8.270 nan 0.000 0.451 144 F N -2.247 117.671 119.950 -0.053 0.000 2.778 144 F HA 0.300 4.827 4.527 0.000 0.000 0.314 144 F C 1.403 177.166 175.800 -0.062 0.000 1.073 144 F CA 0.223 58.177 58.000 -0.076 0.000 1.218 144 F CB 0.885 39.803 39.000 -0.136 0.000 1.037 144 F HN 0.094 nan 8.300 nan 0.000 0.594 145 G N 1.090 109.945 108.800 0.092 0.000 2.141 145 G HA2 -0.213 3.747 3.960 0.000 0.000 0.231 145 G HA3 -0.213 3.747 3.960 0.000 0.000 0.231 145 G C -0.031 174.882 174.900 0.021 0.000 0.984 145 G CA 0.153 45.276 45.100 0.039 0.000 0.660 145 G HN 0.212 nan 8.290 nan 0.000 0.525 146 T N 2.430 116.997 114.554 0.022 0.000 2.786 146 T HA 0.556 4.907 4.350 0.000 0.000 0.283 146 T C -2.525 172.138 174.700 -0.062 0.000 0.992 146 T CA -1.053 61.021 62.100 -0.043 0.000 0.954 146 T CB 2.412 71.242 68.868 -0.062 0.000 0.934 146 T HN 0.017 nan 8.240 nan 0.000 0.440 147 P HA 0.125 nan 4.420 nan 0.000 0.261 147 P C -0.942 176.298 177.300 -0.100 0.000 1.183 147 P CA -0.093 62.952 63.100 -0.091 0.000 0.761 147 P CB 0.279 31.901 31.700 -0.130 0.000 0.785 148 V N 5.793 125.679 119.914 -0.047 0.000 2.409 148 V HA 0.332 4.452 4.120 0.000 0.000 0.291 148 V C 0.159 176.215 176.094 -0.063 0.000 1.020 148 V CA -0.543 61.735 62.300 -0.038 0.000 0.848 148 V CB 1.408 33.214 31.823 -0.027 0.000 0.990 148 V HN 0.284 nan 8.190 nan 0.000 0.430 149 I N 7.979 128.482 120.570 -0.112 0.000 2.354 149 I HA 0.551 4.721 4.170 0.000 0.000 0.292 149 I C -2.363 173.560 176.117 -0.323 0.000 0.989 149 I CA -2.557 58.567 61.300 -0.294 0.000 1.188 149 I CB 2.114 39.687 38.000 -0.711 0.000 1.342 149 I HN 0.433 nan 8.210 nan 0.000 0.457 150 P HA 0.331 nan 4.420 nan 0.000 0.301 150 P C -1.042 176.118 177.300 -0.234 0.000 1.338 150 P CA -0.527 62.454 63.100 -0.199 0.000 0.834 150 P CB 1.497 33.133 31.700 -0.107 0.000 0.967 151 V N 3.205 122.957 119.914 -0.270 0.000 2.311 151 V HA 0.224 4.344 4.120 0.000 0.000 0.275 151 V C 0.185 176.228 176.094 -0.086 0.000 1.022 151 V CA -0.273 61.901 62.300 -0.210 0.000 0.830 151 V CB 0.955 32.598 31.823 -0.301 0.000 1.012 151 V HN 0.441 nan 8.190 nan 0.000 0.452 152 D N 4.124 124.476 120.400 -0.079 0.000 2.456 152 D HA 0.403 5.043 4.640 0.000 0.000 0.219 152 D C 0.337 176.484 176.300 -0.256 0.000 1.126 152 D CA 0.064 54.016 54.000 -0.080 0.000 0.890 152 D CB 0.912 41.711 40.800 -0.001 0.000 1.025 152 D HN 0.667 nan 8.370 nan 0.000 0.511 153 S N 1.968 117.475 115.700 -0.322 0.000 2.593 153 S HA 0.515 4.985 4.470 0.000 0.000 0.178 153 S C 0.202 174.515 174.600 -0.479 0.000 1.114 153 S CA -0.753 57.078 58.200 -0.614 0.000 1.199 153 S CB 0.053 63.099 63.200 -0.257 0.000 1.564 153 S HN 0.414 nan 8.310 nan 0.000 0.407 154 A N 1.067 123.542 122.820 -0.574 0.000 2.586 154 A HA 0.538 4.858 4.320 0.000 0.000 0.231 154 A C 1.663 179.122 177.584 -0.208 0.000 1.055 154 A CA 0.363 52.223 52.037 -0.294 0.000 0.756 154 A CB -0.574 18.246 19.000 -0.300 0.000 0.988 154 A HN 1.266 nan 8.150 nan 0.000 0.509 155 G N 1.437 110.155 108.800 -0.137 0.000 2.529 155 G HA2 -0.284 3.676 3.960 0.000 0.000 0.219 155 G HA3 -0.284 3.676 3.960 0.000 0.000 0.219 155 G C 1.044 176.023 174.900 0.131 0.000 1.177 155 G CA 1.607 46.721 45.100 0.023 0.000 0.773 155 G HN 1.215 nan 8.290 nan 0.000 0.573 156 F N -0.094 120.002 119.950 0.244 0.000 2.583 156 F HA 0.152 4.679 4.527 0.000 0.000 0.297 156 F C 1.883 177.811 175.800 0.213 0.000 1.131 156 F CA -0.656 57.453 58.000 0.181 0.000 1.467 156 F CB -1.044 38.012 39.000 0.094 0.000 1.097 156 F HN 0.140 nan 8.300 nan 0.000 0.586 157 Y N 1.623 122.098 120.300 0.291 0.000 2.274 157 Y HA 0.280 4.830 4.550 0.000 0.000 0.290 157 Y C 1.902 177.900 175.900 0.163 0.000 1.145 157 Y CA 0.319 58.565 58.100 0.243 0.000 1.203 157 Y CB -0.930 37.612 38.460 0.136 0.000 0.984 157 Y HN 0.324 nan 8.280 nan 0.000 0.533 158 G N -1.600 107.384 108.800 0.307 0.000 2.512 158 G HA2 0.264 4.224 3.960 0.000 0.000 0.181 158 G HA3 0.264 4.224 3.960 0.000 0.000 0.181 158 G C -0.595 174.391 174.900 0.143 0.000 1.173 158 G CA -0.331 44.883 45.100 0.191 0.000 0.988 158 G HN 0.114 nan 8.290 nan 0.000 0.485 159 T N -0.345 114.272 114.554 0.106 0.000 2.849 159 T HA 0.472 4.822 4.350 0.000 0.000 0.276 159 T C 1.245 175.980 174.700 0.059 0.000 0.971 159 T CA 0.023 62.171 62.100 0.079 0.000 0.949 159 T CB 1.492 70.400 68.868 0.065 0.000 1.093 159 T HN 0.458 nan 8.240 nan 0.000 0.545 160 K N 0.767 121.192 120.400 0.041 0.000 2.009 160 K HA -0.144 4.176 4.320 0.000 0.000 0.210 160 K C 2.160 178.767 176.600 0.012 0.000 1.049 160 K CA 1.377 57.671 56.287 0.012 0.000 0.929 160 K CB -0.633 31.866 32.500 -0.001 0.000 0.714 160 K HN 0.505 nan 8.250 nan 0.000 0.440 161 N N 1.679 120.394 118.700 0.024 0.000 2.037 161 N HA -0.206 4.534 4.740 0.000 0.000 0.196 161 N C 1.804 177.331 175.510 0.028 0.000 1.034 161 N CA 0.979 54.045 53.050 0.026 0.000 0.861 161 N CB -0.426 38.081 38.487 0.033 0.000 1.039 161 N HN 0.141 nan 8.380 nan 0.000 0.427 162 L N 1.404 122.652 121.223 0.041 0.000 2.043 162 L HA -0.122 4.218 4.340 0.000 0.000 0.212 162 L C 2.094 178.979 176.870 0.027 0.000 1.075 162 L CA 1.995 56.864 54.840 0.049 0.000 0.752 162 L CB -1.420 40.689 42.059 0.083 0.000 0.891 162 L HN 0.134 nan 8.230 nan 0.000 0.432 163 G N -0.872 107.936 108.800 0.013 0.000 2.448 163 G HA2 -0.297 3.663 3.960 0.000 0.000 0.218 163 G HA3 -0.297 3.663 3.960 0.000 0.000 0.218 163 G C 1.349 176.247 174.900 -0.003 0.000 1.135 163 G CA 0.724 45.817 45.100 -0.012 0.000 0.784 163 G HN 0.436 nan 8.290 nan 0.000 0.543 164 N N -0.020 118.682 118.700 0.004 0.000 2.142 164 N HA -0.058 4.683 4.740 0.000 0.000 0.186 164 N C 2.173 177.697 175.510 0.023 0.000 1.023 164 N CA 1.060 54.122 53.050 0.020 0.000 0.852 164 N CB -0.161 38.341 38.487 0.025 0.000 0.998 164 N HN 0.296 nan 8.380 nan 0.000 0.424 165 R N 0.501 121.010 120.500 0.015 0.000 2.075 165 R HA 0.076 4.416 4.340 0.000 0.000 0.232 165 R C 1.814 178.116 176.300 0.003 0.000 1.126 165 R CA 0.970 57.075 56.100 0.007 0.000 0.963 165 R CB -0.186 30.121 30.300 0.012 0.000 0.858 165 R HN 0.242 nan 8.270 nan 0.000 0.435 166 I N 0.775 121.346 120.570 0.002 0.000 2.567 166 I HA -0.195 3.976 4.170 0.000 0.000 0.257 166 I C 2.260 178.370 176.117 -0.013 0.000 1.184 166 I CA 1.002 62.295 61.300 -0.012 0.000 1.451 166 I CB -0.408 37.567 38.000 -0.042 0.000 1.089 166 I HN 0.341 nan 8.210 nan 0.000 0.441 167 A N 1.054 123.880 122.820 0.009 0.000 1.897 167 A HA -0.023 4.297 4.320 0.000 0.000 0.215 167 A C 2.460 180.051 177.584 0.011 0.000 1.181 167 A CA 1.530 53.584 52.037 0.028 0.000 0.620 167 A CB -1.199 17.849 19.000 0.079 0.000 0.821 167 A HN 0.404 nan 8.150 nan 0.000 0.443 168 G N 0.022 108.826 108.800 0.007 0.000 2.459 168 G HA2 -0.325 3.635 3.960 0.000 0.000 0.217 168 G HA3 -0.325 3.635 3.960 0.000 0.000 0.217 168 G C 1.440 176.325 174.900 -0.024 0.000 1.183 168 G CA 1.327 46.419 45.100 -0.014 0.000 0.776 168 G HN 0.710 nan 8.290 nan 0.000 0.552 169 E N 0.744 120.931 120.200 -0.022 0.000 2.068 169 E HA -0.227 4.123 4.350 0.000 0.000 0.207 169 E C 2.639 179.220 176.600 -0.032 0.000 1.032 169 E CA 1.780 58.167 56.400 -0.023 0.000 0.839 169 E CB -0.492 29.199 29.700 -0.014 0.000 0.758 169 E HN 0.337 nan 8.360 nan 0.000 0.457 170 A N 0.626 123.417 122.820 -0.049 0.000 2.019 170 A HA -0.138 4.182 4.320 0.000 0.000 0.219 170 A C 2.067 179.614 177.584 -0.062 0.000 1.164 170 A CA 1.583 53.572 52.037 -0.081 0.000 0.644 170 A CB -0.369 18.541 19.000 -0.150 0.000 0.805 170 A HN 0.363 nan 8.150 nan 0.000 0.449 171 M N 0.236 119.816 119.600 -0.033 0.000 2.686 171 M HA -0.019 4.461 4.480 0.000 0.000 0.246 171 M C 1.746 178.032 176.300 -0.024 0.000 1.096 171 M CA 0.530 55.833 55.300 0.004 0.000 1.076 171 M CB -1.170 31.436 32.600 0.009 0.000 1.504 171 M HN 0.595 nan 8.290 nan 0.000 0.524 172 L N 0.680 121.891 121.223 -0.020 0.000 2.056 172 L HA -0.078 4.262 4.340 0.000 0.000 0.207 172 L C 1.718 178.586 176.870 -0.004 0.000 1.078 172 L CA 1.801 56.633 54.840 -0.014 0.000 0.749 172 L CB -1.420 40.633 42.059 -0.011 0.000 0.901 172 L HN 0.335 nan 8.230 nan 0.000 0.433 173 K N -2.385 118.022 120.400 0.011 0.000 2.551 173 K HA 0.018 4.338 4.320 0.000 0.000 0.204 173 K C 1.004 177.679 176.600 0.125 0.000 1.033 173 K CA 0.584 56.892 56.287 0.036 0.000 1.187 173 K CB -0.429 32.078 32.500 0.012 0.000 0.900 173 K HN 0.630 nan 8.250 nan 0.000 0.499 174 Y N -1.626 118.634 120.300 -0.066 0.000 2.689 174 Y HA 0.071 4.621 4.550 0.000 0.000 0.265 174 Y C 1.346 177.172 175.900 -0.124 0.000 1.175 174 Y CA -0.302 57.755 58.100 -0.072 0.000 1.120 174 Y CB 0.628 39.051 38.460 -0.062 0.000 1.356 174 Y HN -0.097 nan 8.280 nan 0.000 0.505 175 V N 3.704 123.344 119.914 -0.456 0.000 2.255 175 V HA -0.291 3.829 4.120 0.000 0.000 0.247 175 V C 1.235 177.075 176.094 -0.423 0.000 1.051 175 V CA 1.788 63.799 62.300 -0.481 0.000 1.018 175 V CB -0.936 30.735 31.823 -0.254 0.000 0.641 175 V HN 0.417 nan 8.190 nan 0.000 0.445 176 I N 1.175 121.601 120.570 -0.241 0.000 3.398 176 I HA -0.046 4.124 4.170 0.000 0.000 0.341 176 I C 1.111 176.948 176.117 -0.467 0.000 1.242 176 I CA 0.503 61.673 61.300 -0.217 0.000 1.442 176 I CB -1.061 36.904 38.000 -0.059 0.000 1.342 176 I HN 0.233 nan 8.210 nan 0.000 0.488 177 G N 4.976 113.102 108.800 -1.123 0.000 2.498 177 G HA2 -0.034 3.926 3.960 0.000 0.000 0.295 177 G HA3 -0.034 3.926 3.960 0.000 0.000 0.295 177 G C 1.093 175.827 174.900 -0.276 0.000 0.657 177 G CA 0.308 44.745 45.100 -1.106 0.000 1.702 177 G HN 0.996 nan 8.290 nan 0.000 0.369 178 T N -0.967 113.484 114.554 -0.172 0.000 3.129 178 T HA 0.225 4.575 4.350 0.000 0.000 0.251 178 T C 0.901 175.625 174.700 0.041 0.000 1.117 178 T CA 0.093 62.188 62.100 -0.008 0.000 1.034 178 T CB 0.597 69.522 68.868 0.095 0.000 0.968 178 T HN 0.527 nan 8.240 nan 0.000 0.526 179 R N 0.375 120.890 120.500 0.025 0.000 2.604 179 R HA 0.279 4.620 4.340 0.000 0.000 0.261 179 R C -1.725 174.647 176.300 0.120 0.000 1.080 179 R CA -0.534 55.610 56.100 0.073 0.000 0.917 179 R CB 1.374 31.717 30.300 0.072 0.000 1.252 179 R HN 0.017 nan 8.270 nan 0.000 0.456 180 E N 3.127 123.376 120.200 0.082 0.000 2.313 180 E HA 0.283 4.633 4.350 0.000 0.000 0.272 180 E C -2.316 174.274 176.600 -0.016 0.000 1.038 180 E CA -2.083 54.334 56.400 0.028 0.000 0.863 180 E CB 0.982 30.693 29.700 0.018 0.000 1.060 180 E HN 0.376 nan 8.360 nan 0.000 0.402 181 P HA -0.085 nan 4.420 nan 0.000 0.260 181 P C -0.322 176.957 177.300 -0.036 0.000 1.172 181 P CA 0.331 63.390 63.100 -0.068 0.000 0.760 181 P CB 0.325 31.964 31.700 -0.101 0.000 0.773 182 D N 4.108 124.495 120.400 -0.021 0.000 2.461 182 D HA -0.036 4.604 4.640 0.000 0.000 0.231 182 D C -1.971 174.316 176.300 -0.021 0.000 1.208 182 D CA -0.115 53.877 54.000 -0.013 0.000 0.879 182 D CB -0.401 40.395 40.800 -0.007 0.000 1.220 182 D HN 0.243 nan 8.370 nan 0.000 0.480 183 P HA 0.175 nan 4.420 nan 0.000 0.281 183 P C -0.731 176.556 177.300 -0.022 0.000 1.252 183 P CA -0.524 62.563 63.100 -0.020 0.000 0.778 183 P CB 0.458 32.149 31.700 -0.014 0.000 0.895 184 L N 4.348 125.554 121.223 -0.028 0.000 2.514 184 L HA 0.245 4.585 4.340 0.000 0.000 0.280 184 L C -1.824 175.032 176.870 -0.024 0.000 1.223 184 L CA -1.390 53.433 54.840 -0.028 0.000 0.864 184 L CB -1.467 40.571 42.059 -0.034 0.000 1.118 184 L HN 0.296 nan 8.230 nan 0.000 0.494 185 P HA -0.001 nan 4.420 nan 0.000 0.267 185 P C 0.886 178.174 177.300 -0.020 0.000 1.200 185 P CA -0.396 62.692 63.100 -0.020 0.000 0.772 185 P CB 0.520 32.207 31.700 -0.022 0.000 0.855 186 V N -0.121 119.783 119.914 -0.017 0.000 3.330 186 V HA -0.099 4.022 4.120 0.000 0.000 0.273 186 V C 1.981 178.064 176.094 -0.018 0.000 1.179 186 V CA 1.641 63.931 62.300 -0.017 0.000 1.174 186 V CB -1.902 29.913 31.823 -0.013 0.000 0.794 186 V HN 0.691 nan 8.190 nan 0.000 0.527 187 G N 0.418 109.205 108.800 -0.021 0.000 2.639 187 G HA2 -0.235 3.725 3.960 0.000 0.000 0.216 187 G HA3 -0.235 3.725 3.960 0.000 0.000 0.216 187 G C 0.802 175.689 174.900 -0.023 0.000 1.267 187 G CA 1.724 46.810 45.100 -0.023 0.000 0.801 187 G HN 1.533 nan 8.290 nan 0.000 0.592 188 S N -0.526 115.159 115.700 -0.025 0.000 4.017 188 S HA -0.178 4.292 4.470 0.000 0.000 0.565 188 S C -0.103 174.482 174.600 -0.025 0.000 0.723 188 S CA 0.838 59.022 58.200 -0.026 0.000 1.352 188 S CB -1.800 61.386 63.200 -0.023 0.000 0.795 188 S HN 0.732 nan 8.310 nan 0.000 0.742 189 E N 2.035 122.219 120.200 -0.027 0.000 2.498 189 E HA 0.112 4.462 4.350 0.000 0.000 0.252 189 E C 1.168 177.755 176.600 -0.022 0.000 1.025 189 E CA -0.189 56.197 56.400 -0.024 0.000 0.938 189 E CB 0.435 30.121 29.700 -0.024 0.000 0.947 189 E HN 0.510 nan 8.360 nan 0.000 0.478 190 R N 4.358 124.847 120.500 -0.019 0.000 2.960 190 R HA -0.068 4.272 4.340 0.000 0.000 0.130 190 R C -1.313 174.977 176.300 -0.016 0.000 0.608 190 R CA 0.355 56.445 56.100 -0.017 0.000 1.615 190 R CB -0.716 29.575 30.300 -0.014 0.000 0.510 190 R HN 0.516 nan 8.270 nan 0.000 0.587 191 P HA -0.230 nan 4.420 nan 0.000 0.221 191 P C -0.038 177.258 177.300 -0.006 0.000 1.147 191 P CA 1.808 64.903 63.100 -0.009 0.000 0.807 191 P CB -0.578 31.119 31.700 -0.006 0.000 0.742 192 G N -0.749 108.046 108.800 -0.009 0.000 2.412 192 G HA2 0.447 4.407 3.960 0.000 0.000 0.318 192 G HA3 0.447 4.407 3.960 0.000 0.000 0.318 192 G C -0.198 174.693 174.900 -0.016 0.000 1.146 192 G CA -0.629 44.471 45.100 -0.001 0.000 0.882 192 G HN -0.121 nan 8.290 nan 0.000 0.501 193 I N 1.634 122.199 120.570 -0.009 0.000 2.270 193 I HA 0.104 4.274 4.170 0.000 0.000 0.294 193 I C 2.021 178.070 176.117 -0.112 0.000 1.164 193 I CA -0.372 60.876 61.300 -0.087 0.000 1.680 193 I CB -0.039 37.880 38.000 -0.136 0.000 1.494 193 I HN 0.659 nan 8.210 nan 0.000 0.767 194 R N 1.857 122.312 120.500 -0.075 0.000 2.371 194 R HA -0.076 4.264 4.340 0.000 0.000 0.226 194 R C 0.350 176.597 176.300 -0.089 0.000 1.132 194 R CA 0.711 56.776 56.100 -0.059 0.000 1.027 194 R CB -0.770 29.501 30.300 -0.049 0.000 0.848 194 R HN 0.381 nan 8.270 nan 0.000 0.479 195 V N 1.976 121.789 119.914 -0.169 0.000 3.067 195 V HA 0.097 4.217 4.120 0.000 0.000 0.388 195 V C -0.268 175.628 176.094 -0.330 0.000 1.330 195 V CA -0.242 61.937 62.300 -0.202 0.000 1.501 195 V CB -0.954 30.751 31.823 -0.198 0.000 1.382 195 V HN 0.254 nan 8.190 nan 0.000 0.532 196 H N 1.666 120.714 119.070 -0.037 0.000 2.638 196 H HA 0.455 5.012 4.556 0.000 0.000 0.303 196 H C -0.625 174.674 175.328 -0.048 0.000 1.034 196 H CA -0.711 55.314 56.048 -0.037 0.000 1.225 196 H CB 1.214 30.949 29.762 -0.044 0.000 1.394 196 H HN 0.406 nan 8.280 nan 0.000 0.477 197 D N 2.903 123.358 120.400 0.091 0.000 2.210 197 D HA 0.336 4.976 4.640 0.000 0.000 0.249 197 D C 0.601 176.938 176.300 0.062 0.000 1.062 197 D CA -0.369 53.654 54.000 0.038 0.000 0.891 197 D CB 2.466 43.264 40.800 -0.002 0.000 1.186 197 D HN 0.310 nan 8.370 nan 0.000 0.432 198 V N -0.852 119.093 119.914 0.052 0.000 3.188 198 V HA 0.620 4.740 4.120 0.000 0.000 0.305 198 V C -1.026 175.133 176.094 0.108 0.000 1.232 198 V CA -1.074 61.302 62.300 0.127 0.000 1.043 198 V CB 2.068 33.961 31.823 0.116 0.000 1.068 198 V HN 0.479 nan 8.190 nan 0.000 0.439 199 N N 1.213 119.999 118.700 0.144 0.000 2.240 199 N HA 0.697 5.437 4.740 0.000 0.000 0.302 199 N C -1.668 173.897 175.510 0.092 0.000 1.106 199 N CA -0.828 52.265 53.050 0.073 0.000 0.778 199 N CB 2.057 40.542 38.487 -0.002 0.000 1.431 199 N HN 0.559 nan 8.380 nan 0.000 0.479 200 L N 2.939 124.177 121.223 0.025 0.000 2.277 200 L HA 0.473 4.813 4.340 0.000 0.000 0.284 200 L C -0.570 176.216 176.870 -0.141 0.000 1.028 200 L CA -0.335 54.494 54.840 -0.018 0.000 0.835 200 L CB 0.570 42.607 42.059 -0.036 0.000 1.215 200 L HN 0.552 nan 8.230 nan 0.000 0.425 201 I N 3.042 123.522 120.570 -0.150 0.000 2.297 201 I HA 0.416 4.586 4.170 0.000 0.000 0.291 201 I C 1.072 177.071 176.117 -0.197 0.000 1.033 201 I CA 0.195 61.383 61.300 -0.187 0.000 1.253 201 I CB 1.277 39.168 38.000 -0.182 0.000 1.396 201 I HN 0.844 nan 8.210 nan 0.000 0.476 202 G N 3.794 112.407 108.800 -0.312 0.000 2.179 202 G HA2 -0.205 3.755 3.960 0.000 0.000 0.220 202 G HA3 -0.205 3.755 3.960 0.000 0.000 0.220 202 G C 0.096 174.755 174.900 -0.402 0.000 0.990 202 G CA -0.608 44.300 45.100 -0.319 0.000 0.646 202 G HN 0.501 nan 8.290 nan 0.000 0.517 203 E N 0.270 120.216 120.200 -0.422 0.000 2.223 203 E HA 0.550 4.900 4.350 0.000 0.000 0.282 203 E C 0.063 176.359 176.600 -0.505 0.000 1.046 203 E CA -0.831 55.368 56.400 -0.336 0.000 0.857 203 E CB 0.219 29.684 29.700 -0.391 0.000 1.055 203 E HN 0.368 nan 8.360 nan 0.000 0.409 204 Y N 2.888 123.134 120.300 -0.092 0.000 2.555 204 Y HA 0.110 4.660 4.550 0.000 0.000 0.259 204 Y C 0.873 176.726 175.900 -0.078 0.000 1.179 204 Y CA -0.199 57.849 58.100 -0.088 0.000 1.230 204 Y CB -0.194 38.236 38.460 -0.050 0.000 1.146 204 Y HN 0.564 nan 8.280 nan 0.000 0.526 205 N N 1.774 120.488 118.700 0.023 0.000 2.702 205 N HA -0.225 4.515 4.740 0.000 0.000 0.255 205 N C -0.624 174.912 175.510 0.042 0.000 0.983 205 N CA 0.485 53.584 53.050 0.081 0.000 0.768 205 N CB -1.186 37.367 38.487 0.111 0.000 0.918 205 N HN 0.476 nan 8.380 nan 0.000 0.540 206 I N -2.946 117.664 120.570 0.067 0.000 2.441 206 I HA 0.422 4.592 4.170 0.000 0.000 0.287 206 I C 1.471 177.554 176.117 -0.056 0.000 1.049 206 I CA -0.131 61.178 61.300 0.016 0.000 1.381 206 I CB 0.770 38.806 38.000 0.060 0.000 1.409 206 I HN 0.303 nan 8.210 nan 0.000 0.523 207 A N 4.506 127.245 122.820 -0.136 0.000 2.887 207 A HA -0.130 4.190 4.320 0.000 0.000 0.257 207 A C 1.572 178.989 177.584 -0.279 0.000 1.372 207 A CA 1.075 52.977 52.037 -0.225 0.000 0.879 207 A CB -2.146 16.706 19.000 -0.247 0.000 1.082 207 A HN 2.331 nan 8.150 nan 0.000 0.703 208 G N -0.931 107.699 108.800 -0.284 0.000 2.205 208 G HA2 -0.413 3.547 3.960 0.000 0.000 0.269 208 G HA3 -0.413 3.547 3.960 0.000 0.000 0.269 208 G C 0.877 175.613 174.900 -0.273 0.000 0.977 208 G CA 1.693 46.519 45.100 -0.457 0.000 0.652 208 G HN 2.107 nan 8.290 nan 0.000 0.539 209 E N -0.495 119.632 120.200 -0.121 0.000 2.197 209 E HA -0.279 4.071 4.350 0.000 0.000 0.205 209 E C 1.944 178.593 176.600 0.082 0.000 1.029 209 E CA 1.628 58.020 56.400 -0.013 0.000 0.828 209 E CB -0.368 29.389 29.700 0.095 0.000 0.737 209 E HN 0.770 nan 8.360 nan 0.000 0.464 210 F N 0.081 120.024 119.950 -0.011 0.000 2.171 210 F HA -0.186 4.341 4.527 0.000 0.000 0.300 210 F C 1.408 177.274 175.800 0.111 0.000 1.090 210 F CA 1.213 59.221 58.000 0.012 0.000 1.293 210 F CB -0.171 38.841 39.000 0.020 0.000 1.013 210 F HN 0.101 nan 8.300 nan 0.000 0.486 211 W N 0.277 121.465 121.300 -0.187 0.000 2.337 211 W HA -0.245 4.415 4.660 0.000 0.000 0.272 211 W C 2.329 178.699 176.519 -0.247 0.000 1.203 211 W CA 1.360 58.553 57.345 -0.254 0.000 1.165 211 W CB -1.367 27.969 29.460 -0.207 0.000 1.133 211 W HN 0.225 nan 8.180 nan 0.000 0.571 212 H N -1.951 117.120 119.070 0.003 0.000 2.448 212 H HA 0.051 4.607 4.556 0.000 0.000 0.292 212 H C 2.189 177.418 175.328 -0.164 0.000 1.035 212 H CA 1.572 57.594 56.048 -0.044 0.000 1.349 212 H CB -0.523 29.239 29.762 0.000 0.000 1.425 212 H HN -0.001 nan 8.280 nan 0.000 0.539 213 V N 0.678 120.445 119.914 -0.245 0.000 2.725 213 V HA -0.101 4.019 4.120 0.000 0.000 0.247 213 V C 2.450 178.236 176.094 -0.513 0.000 1.058 213 V CA 0.539 62.578 62.300 -0.435 0.000 1.080 213 V CB -0.385 30.976 31.823 -0.770 0.000 0.713 213 V HN 0.157 nan 8.190 nan 0.000 0.465 214 L N 1.562 122.327 121.223 -0.764 0.000 2.042 214 L HA -0.040 4.300 4.340 0.000 0.000 0.210 214 L C -0.181 176.511 176.870 -0.295 0.000 1.076 214 L CA 2.498 56.958 54.840 -0.634 0.000 0.749 214 L CB -1.744 39.912 42.059 -0.672 0.000 0.893 214 L HN 0.254 nan 8.230 nan 0.000 0.432 215 P HA -0.152 nan 4.420 nan 0.000 0.216 215 P C 1.888 179.145 177.300 -0.072 0.000 1.150 215 P CA 1.049 64.078 63.100 -0.119 0.000 0.837 215 P CB -0.027 31.631 31.700 -0.071 0.000 0.786 216 L N -1.129 120.063 121.223 -0.052 0.000 1.970 216 L HA -0.156 4.184 4.340 0.000 0.000 0.212 216 L C 2.510 179.375 176.870 -0.008 0.000 1.071 216 L CA 1.786 56.635 54.840 0.016 0.000 0.751 216 L CB -2.048 40.070 42.059 0.098 0.000 0.889 216 L HN -0.016 nan 8.230 nan 0.000 0.432 217 L N -0.674 120.521 121.223 -0.047 0.000 1.971 217 L HA -0.286 4.054 4.340 0.000 0.000 0.215 217 L C 2.350 179.181 176.870 -0.065 0.000 1.072 217 L CA 1.636 56.440 54.840 -0.059 0.000 0.758 217 L CB -0.951 41.064 42.059 -0.074 0.000 0.889 217 L HN 0.232 nan 8.230 nan 0.000 0.433 218 D N -0.104 120.250 120.400 -0.076 0.000 2.149 218 D HA -0.257 4.383 4.640 0.000 0.000 0.194 218 D C 2.113 178.387 176.300 -0.045 0.000 1.001 218 D CA 1.525 55.486 54.000 -0.065 0.000 0.849 218 D CB -0.108 40.644 40.800 -0.080 0.000 0.939 218 D HN 0.393 nan 8.370 nan 0.000 0.449 219 E N -0.431 119.748 120.200 -0.035 0.000 2.153 219 E HA -0.153 4.197 4.350 0.000 0.000 0.194 219 E C 1.411 178.004 176.600 -0.012 0.000 0.988 219 E CA 0.522 56.910 56.400 -0.020 0.000 0.811 219 E CB 0.087 29.782 29.700 -0.010 0.000 0.746 219 E HN 0.115 nan 8.360 nan 0.000 0.466 220 L N 0.084 121.300 121.223 -0.012 0.000 2.599 220 L HA 0.142 4.482 4.340 0.000 0.000 0.230 220 L C 1.428 178.294 176.870 -0.006 0.000 1.141 220 L CA 1.372 56.208 54.840 -0.006 0.000 0.877 220 L CB -0.631 41.422 42.059 -0.010 0.000 1.009 220 L HN 0.361 nan 8.230 nan 0.000 0.447 221 G N 0.397 109.187 108.800 -0.016 0.000 2.198 221 G HA2 -0.262 3.698 3.960 0.000 0.000 0.257 221 G HA3 -0.262 3.698 3.960 0.000 0.000 0.257 221 G C 0.174 175.072 174.900 -0.003 0.000 1.042 221 G CA -0.026 45.070 45.100 -0.008 0.000 0.791 221 G HN 0.290 nan 8.290 nan 0.000 0.502 222 L N 0.472 121.664 121.223 -0.050 0.000 2.264 222 L HA 0.443 4.783 4.340 0.000 0.000 0.287 222 L C 1.067 177.895 176.870 -0.070 0.000 1.039 222 L CA -0.853 53.932 54.840 -0.091 0.000 0.829 222 L CB 1.261 43.165 42.059 -0.258 0.000 1.211 222 L HN 0.270 nan 8.230 nan 0.000 0.427 223 R N 2.920 123.398 120.500 -0.036 0.000 2.298 223 R HA 0.360 4.700 4.340 0.000 0.000 0.310 223 R C -0.977 175.316 176.300 -0.013 0.000 1.068 223 R CA -0.469 55.615 56.100 -0.025 0.000 0.957 223 R CB 1.144 31.430 30.300 -0.023 0.000 1.003 223 R HN 0.378 nan 8.270 nan 0.000 0.454 224 V N 7.681 127.601 119.914 0.010 0.000 2.368 224 V HA 0.060 4.180 4.120 0.000 0.000 0.266 224 V C 1.479 177.584 176.094 0.018 0.000 1.045 224 V CA -0.209 62.115 62.300 0.040 0.000 0.899 224 V CB 1.307 33.192 31.823 0.103 0.000 1.006 224 V HN 0.890 nan 8.190 nan 0.000 0.470 225 L N 3.429 124.652 121.223 0.001 0.000 2.056 225 L HA 0.026 4.366 4.340 0.000 0.000 0.207 225 L C 0.949 177.804 176.870 -0.026 0.000 1.078 225 L CA 1.288 56.114 54.840 -0.024 0.000 0.749 225 L CB 0.079 42.109 42.059 -0.048 0.000 0.901 225 L HN 0.707 nan 8.230 nan 0.000 0.433 226 C N -0.756 118.527 119.300 -0.029 0.000 2.931 226 C HA 0.350 4.810 4.460 0.000 0.000 0.370 226 C C 0.029 174.972 174.990 -0.079 0.000 1.071 226 C CA -0.664 58.325 59.018 -0.049 0.000 1.266 226 C CB 1.345 29.044 27.740 -0.069 0.000 1.691 226 C HN 0.134 nan 8.230 nan 0.000 0.511 227 T N 6.032 120.512 114.554 -0.124 0.000 2.794 227 T HA 0.250 4.600 4.350 0.000 0.000 0.304 227 T C 0.053 174.593 174.700 -0.268 0.000 0.973 227 T CA -0.036 61.904 62.100 -0.267 0.000 0.972 227 T CB 0.319 68.897 68.868 -0.483 0.000 0.952 227 T HN 0.612 nan 8.240 nan 0.000 0.509 228 L N 4.664 125.729 121.223 -0.263 0.000 2.699 228 L HA 0.362 4.702 4.340 0.000 0.000 0.283 228 L C 0.815 177.465 176.870 -0.366 0.000 1.166 228 L CA 0.526 55.224 54.840 -0.237 0.000 1.043 228 L CB -1.605 40.334 42.059 -0.200 0.000 1.369 228 L HN 0.886 nan 8.230 nan 0.000 0.462 229 A N 3.239 125.922 122.820 -0.228 0.000 3.201 229 A HA 0.142 4.462 4.320 0.000 0.000 0.268 229 A C 0.523 177.966 177.584 -0.234 0.000 1.372 229 A CA 0.455 52.392 52.037 -0.165 0.000 0.753 229 A CB -2.195 16.777 19.000 -0.048 0.000 1.029 229 A HN 1.492 nan 8.150 nan 0.000 0.498 230 G N -0.232 108.439 108.800 -0.215 0.000 2.618 230 G HA2 0.628 4.588 3.960 0.000 0.000 0.289 230 G HA3 0.628 4.588 3.960 0.000 0.000 0.289 230 G C -0.129 174.718 174.900 -0.088 0.000 1.493 230 G CA 0.898 45.882 45.100 -0.194 0.000 1.133 230 G HN 1.499 nan 8.290 nan 0.000 0.578 231 D N -0.041 120.354 120.400 -0.008 0.000 2.983 231 D HA -0.161 4.479 4.640 0.000 0.000 0.225 231 D C 0.976 177.307 176.300 0.052 0.000 1.174 231 D CA 1.523 55.568 54.000 0.075 0.000 0.831 231 D CB -0.971 39.951 40.800 0.204 0.000 1.104 231 D HN 1.020 nan 8.370 nan 0.000 0.421 232 A N 0.006 122.829 122.820 0.004 0.000 2.332 232 A HA 0.682 5.002 4.320 0.000 0.000 0.258 232 A C 0.680 178.301 177.584 0.061 0.000 1.087 232 A CA -0.161 51.888 52.037 0.019 0.000 0.802 232 A CB 0.743 19.738 19.000 -0.008 0.000 1.042 232 A HN 0.217 nan 8.150 nan 0.000 0.489 233 R N -0.159 120.390 120.500 0.082 0.000 2.873 233 R HA 0.263 4.603 4.340 0.000 0.000 0.264 233 R C 0.368 176.776 176.300 0.181 0.000 1.026 233 R CA -0.602 55.571 56.100 0.122 0.000 1.002 233 R CB 0.473 30.841 30.300 0.114 0.000 1.174 233 R HN 0.883 nan 8.270 nan 0.000 0.488 234 Y N 2.969 123.318 120.300 0.082 0.000 2.070 234 Y HA -0.282 4.268 4.550 0.000 0.000 0.280 234 Y C 2.383 178.457 175.900 0.290 0.000 1.148 234 Y CA 2.362 60.563 58.100 0.169 0.000 1.125 234 Y CB 0.045 38.511 38.460 0.011 0.000 0.975 234 Y HN 0.593 nan 8.280 nan 0.000 0.492 235 R N 0.542 121.230 120.500 0.312 0.000 2.371 235 R HA -0.184 4.156 4.340 0.000 0.000 0.226 235 R C 1.530 177.860 176.300 0.050 0.000 1.132 235 R CA 1.842 58.050 56.100 0.181 0.000 1.027 235 R CB -0.595 29.816 30.300 0.185 0.000 0.848 235 R HN 0.531 nan 8.270 nan 0.000 0.479 236 E N 0.522 120.743 120.200 0.035 0.000 2.190 236 E HA -0.040 4.310 4.350 0.000 0.000 0.191 236 E C 1.835 178.382 176.600 -0.089 0.000 0.978 236 E CA 0.769 57.162 56.400 -0.012 0.000 0.839 236 E CB 0.358 30.064 29.700 0.009 0.000 0.787 236 E HN 0.215 nan 8.360 nan 0.000 0.473 237 V N 1.523 121.357 119.914 -0.133 0.000 2.323 237 V HA -0.255 3.865 4.120 0.000 0.000 0.244 237 V C 2.157 177.934 176.094 -0.528 0.000 1.041 237 V CA 1.498 63.628 62.300 -0.284 0.000 1.025 237 V CB -0.683 31.019 31.823 -0.201 0.000 0.656 237 V HN 0.249 nan 8.190 nan 0.000 0.451 238 Q N 0.962 120.321 119.800 -0.734 0.000 2.207 238 Q HA -0.294 4.046 4.340 0.000 0.000 0.215 238 Q C 1.883 177.748 176.000 -0.226 0.000 1.006 238 Q CA 2.244 57.694 55.803 -0.587 0.000 0.903 238 Q CB -0.768 27.840 28.738 -0.217 0.000 0.947 238 Q HN 0.795 nan 8.270 nan 0.000 0.414 239 T N -3.044 111.446 114.554 -0.107 0.000 3.273 239 T HA 0.308 4.658 4.350 0.000 0.000 0.254 239 T C 1.154 175.827 174.700 -0.046 0.000 1.002 239 T CA -0.194 61.911 62.100 0.008 0.000 0.913 239 T CB 0.018 68.852 68.868 -0.056 0.000 1.056 239 T HN 0.119 nan 8.240 nan 0.000 0.576 240 M N 1.442 121.053 119.600 0.017 0.000 2.447 240 M HA 0.035 4.515 4.480 0.000 0.000 0.264 240 M C 2.030 178.259 176.300 -0.119 0.000 1.095 240 M CA 0.808 56.061 55.300 -0.079 0.000 1.125 240 M CB -0.063 32.460 32.600 -0.128 0.000 1.389 240 M HN 0.520 nan 8.290 nan 0.000 0.459 241 H N -1.010 117.797 119.070 -0.439 0.000 2.529 241 H HA 0.088 4.644 4.556 0.000 0.000 0.277 241 H C 1.216 176.300 175.328 -0.407 0.000 0.999 241 H CA 0.532 56.138 56.048 -0.736 0.000 1.256 241 H CB -0.544 28.343 29.762 -1.459 0.000 1.402 241 H HN 0.304 nan 8.280 nan 0.000 0.566 242 R N 0.970 121.097 120.500 -0.620 0.000 2.317 242 R HA 0.349 4.689 4.340 0.000 0.000 0.208 242 R C 0.779 176.974 176.300 -0.175 0.000 0.914 242 R CA 0.381 56.246 56.100 -0.391 0.000 1.060 242 R CB 0.179 30.210 30.300 -0.448 0.000 1.015 242 R HN 0.258 nan 8.270 nan 0.000 0.498 243 A N 1.611 124.352 122.820 -0.132 0.000 2.583 243 A HA -0.099 4.221 4.320 0.000 0.000 0.231 243 A C 0.853 178.452 177.584 0.025 0.000 1.065 243 A CA 0.378 52.399 52.037 -0.027 0.000 0.760 243 A CB 0.375 19.374 19.000 -0.002 0.000 1.001 243 A HN 0.300 nan 8.150 nan 0.000 0.509 244 E N -0.312 119.936 120.200 0.081 0.000 2.244 244 E HA 0.207 4.557 4.350 0.000 0.000 0.196 244 E C -0.665 176.028 176.600 0.155 0.000 0.939 244 E CA 0.500 56.968 56.400 0.114 0.000 0.884 244 E CB 0.568 30.354 29.700 0.144 0.000 0.850 244 E HN 0.392 nan 8.360 nan 0.000 0.481 245 V N 1.827 121.865 119.914 0.207 0.000 2.569 245 V HA 0.220 4.340 4.120 0.000 0.000 0.301 245 V C -0.884 175.382 176.094 0.287 0.000 1.044 245 V CA -0.830 61.640 62.300 0.283 0.000 0.874 245 V CB 1.651 33.725 31.823 0.417 0.000 1.002 245 V HN 0.132 nan 8.190 nan 0.000 0.424 246 N N 3.892 122.715 118.700 0.204 0.000 2.508 246 N HA 0.713 5.453 4.740 0.000 0.000 0.285 246 N C -0.581 174.881 175.510 -0.080 0.000 1.144 246 N CA -0.579 52.523 53.050 0.087 0.000 0.978 246 N CB 1.461 39.971 38.487 0.039 0.000 1.180 246 N HN 0.666 nan 8.380 nan 0.000 0.484 247 M N 2.511 121.946 119.600 -0.275 0.000 2.213 247 M HA 0.343 4.824 4.480 0.000 0.000 0.286 247 M C -1.670 174.349 176.300 -0.467 0.000 1.008 247 M CA -0.714 54.116 55.300 -0.784 0.000 0.937 247 M CB 1.322 33.310 32.600 -1.019 0.000 1.600 247 M HN 0.338 nan 8.290 nan 0.000 0.450 248 M N 5.198 124.548 119.600 -0.415 0.000 2.193 248 M HA 0.229 4.709 4.480 0.000 0.000 0.342 248 M C -0.776 175.425 176.300 -0.165 0.000 1.413 248 M CA -0.238 54.923 55.300 -0.231 0.000 1.191 248 M CB 0.134 32.645 32.600 -0.149 0.000 1.633 248 M HN 0.457 nan 8.290 nan 0.000 0.458 249 V N 4.384 124.237 119.914 -0.101 0.000 2.313 249 V HA 0.096 4.216 4.120 0.000 0.000 0.252 249 V C 1.213 177.340 176.094 0.056 0.000 1.112 249 V CA -0.233 62.062 62.300 -0.007 0.000 0.984 249 V CB -0.483 31.370 31.823 0.050 0.000 1.157 249 V HN 1.147 nan 8.190 nan 0.000 0.493 250 C N 2.768 122.109 119.300 0.069 0.000 5.885 250 C HA -0.271 4.189 4.460 0.000 0.000 0.328 250 C C 1.724 176.762 174.990 0.079 0.000 2.433 250 C CA 1.049 60.135 59.018 0.114 0.000 2.197 250 C CB -1.833 26.029 27.740 0.203 0.000 3.236 250 C HN 0.789 nan 8.230 nan 0.000 0.260 251 S N 1.598 117.350 115.700 0.087 0.000 2.931 251 S HA 0.014 4.484 4.470 0.000 0.000 0.342 251 S C 0.819 175.431 174.600 0.021 0.000 1.220 251 S CA 0.759 59.000 58.200 0.068 0.000 1.045 251 S CB 0.264 63.517 63.200 0.088 0.000 0.758 251 S HN 0.589 nan 8.310 nan 0.000 0.508 252 K N 2.059 122.473 120.400 0.024 0.000 2.360 252 K HA 0.174 4.494 4.320 0.000 0.000 0.196 252 K C 2.079 178.677 176.600 -0.003 0.000 1.049 252 K CA 0.436 56.726 56.287 0.005 0.000 1.049 252 K CB 0.119 32.630 32.500 0.019 0.000 0.881 252 K HN 0.630 nan 8.250 nan 0.000 0.542 253 A N 1.074 123.901 122.820 0.013 0.000 2.084 253 A HA -0.106 4.214 4.320 0.000 0.000 0.221 253 A C 1.738 179.318 177.584 -0.008 0.000 1.161 253 A CA 1.326 53.370 52.037 0.012 0.000 0.653 253 A CB -0.273 18.744 19.000 0.028 0.000 0.802 253 A HN 0.188 nan 8.150 nan 0.000 0.457 254 M N -0.993 118.588 119.600 -0.030 0.000 2.496 254 M HA 0.262 4.742 4.480 0.000 0.000 0.330 254 M C 0.857 177.070 176.300 -0.146 0.000 1.133 254 M CA -0.032 55.227 55.300 -0.068 0.000 0.964 254 M CB 0.166 32.733 32.600 -0.055 0.000 1.401 254 M HN 0.304 nan 8.290 nan 0.000 0.520 255 L N 1.245 122.383 121.223 -0.141 0.000 2.137 255 L HA -0.304 4.036 4.340 0.000 0.000 0.213 255 L C 2.054 178.751 176.870 -0.287 0.000 1.085 255 L CA 2.192 56.895 54.840 -0.229 0.000 0.760 255 L CB -0.734 41.267 42.059 -0.097 0.000 0.893 255 L HN 0.607 nan 8.230 nan 0.000 0.434 256 N N -0.663 117.937 118.700 -0.167 0.000 2.364 256 N HA -0.178 4.562 4.740 0.000 0.000 0.183 256 N C 1.693 177.103 175.510 -0.167 0.000 1.022 256 N CA 1.216 54.183 53.050 -0.138 0.000 0.883 256 N CB -0.117 38.327 38.487 -0.071 0.000 0.965 256 N HN 0.314 nan 8.380 nan 0.000 0.438 257 V N -1.570 118.225 119.914 -0.198 0.000 2.500 257 V HA 0.279 4.399 4.120 0.000 0.000 0.243 257 V C 2.418 178.344 176.094 -0.279 0.000 1.039 257 V CA 1.017 63.207 62.300 -0.183 0.000 1.053 257 V CB -0.952 30.789 31.823 -0.136 0.000 0.695 257 V HN 0.340 nan 8.190 nan 0.000 0.463 258 A N 1.579 124.111 122.820 -0.479 0.000 1.917 258 A HA -0.283 4.037 4.320 0.000 0.000 0.219 258 A C 2.506 179.620 177.584 -0.785 0.000 1.182 258 A CA 2.636 54.220 52.037 -0.754 0.000 0.633 258 A CB -0.813 17.331 19.000 -1.427 0.000 0.819 258 A HN 0.768 nan 8.150 nan 0.000 0.448 259 R N -0.417 119.593 120.500 -0.818 0.000 2.073 259 R HA -0.077 4.263 4.340 0.000 0.000 0.229 259 R C 1.979 178.235 176.300 -0.074 0.000 1.120 259 R CA 1.768 57.648 56.100 -0.367 0.000 0.967 259 R CB -0.305 29.878 30.300 -0.195 0.000 0.862 259 R HN 0.441 nan 8.270 nan 0.000 0.436 260 K N 0.316 120.659 120.400 -0.096 0.000 2.155 260 K HA 0.023 4.343 4.320 0.000 0.000 0.203 260 K C 2.069 178.688 176.600 0.032 0.000 1.052 260 K CA 0.731 57.003 56.287 -0.026 0.000 0.948 260 K CB 0.079 32.559 32.500 -0.034 0.000 0.728 260 K HN 0.166 nan 8.250 nan 0.000 0.448 261 L N 1.028 122.282 121.223 0.051 0.000 2.072 261 L HA -0.188 4.152 4.340 0.000 0.000 0.205 261 L C 2.652 179.659 176.870 0.228 0.000 1.079 261 L CA 1.702 56.661 54.840 0.199 0.000 0.752 261 L CB -0.851 41.270 42.059 0.104 0.000 0.906 261 L HN 0.307 nan 8.230 nan 0.000 0.436 262 Q N 1.314 121.221 119.800 0.178 0.000 2.061 262 Q HA -0.255 4.085 4.340 0.000 0.000 0.204 262 Q C 1.907 178.011 176.000 0.173 0.000 0.984 262 Q CA 2.522 58.475 55.803 0.250 0.000 0.846 262 Q CB -0.363 28.649 28.738 0.457 0.000 0.902 262 Q HN 0.646 nan 8.270 nan 0.000 0.421 263 E N -1.010 119.261 120.200 0.120 0.000 2.152 263 E HA -0.106 4.244 4.350 0.000 0.000 0.192 263 E C 1.411 178.000 176.600 -0.019 0.000 0.983 263 E CA 1.483 57.918 56.400 0.058 0.000 0.818 263 E CB -0.239 29.488 29.700 0.044 0.000 0.758 263 E HN 0.357 nan 8.360 nan 0.000 0.467 264 T N -0.648 113.857 114.554 -0.081 0.000 3.035 264 T HA 0.029 4.379 4.350 0.000 0.000 0.259 264 T C 0.205 174.584 174.700 -0.535 0.000 1.078 264 T CA 0.721 62.612 62.100 -0.349 0.000 1.132 264 T CB -0.034 68.508 68.868 -0.543 0.000 0.900 264 T HN 0.323 nan 8.240 nan 0.000 0.480 265 Y N -0.713 119.619 120.300 0.053 0.000 2.563 265 Y HA 0.460 5.010 4.550 0.000 0.000 0.250 265 Y C 1.678 177.616 175.900 0.063 0.000 1.126 265 Y CA -0.400 57.738 58.100 0.063 0.000 1.231 265 Y CB 0.608 39.119 38.460 0.085 0.000 1.288 265 Y HN 0.176 nan 8.280 nan 0.000 0.537 266 G N 0.601 109.510 108.800 0.181 0.000 2.159 266 G HA2 -0.282 3.678 3.960 0.000 0.000 0.256 266 G HA3 -0.282 3.678 3.960 0.000 0.000 0.256 266 G C 0.142 175.137 174.900 0.158 0.000 0.977 266 G CA 0.399 45.583 45.100 0.141 0.000 0.652 266 G HN 0.231 nan 8.290 nan 0.000 0.531 267 T N 4.146 118.818 114.554 0.197 0.000 2.738 267 T HA 0.470 4.820 4.350 0.000 0.000 0.293 267 T C -1.430 173.408 174.700 0.230 0.000 0.913 267 T CA -0.239 61.973 62.100 0.186 0.000 1.103 267 T CB 1.780 70.750 68.868 0.170 0.000 0.880 267 T HN 0.316 nan 8.240 nan 0.000 0.526 268 P HA 0.338 nan 4.420 nan 0.000 0.273 268 P C -0.830 176.659 177.300 0.314 0.000 1.250 268 P CA -0.451 62.765 63.100 0.194 0.000 0.793 268 P CB 0.783 32.545 31.700 0.104 0.000 1.011 269 W N 1.663 123.004 121.300 0.067 0.000 2.988 269 W HA 0.697 5.357 4.660 0.000 0.000 0.355 269 W C -2.325 174.254 176.519 0.100 0.000 1.233 269 W CA -1.021 56.340 57.345 0.027 0.000 1.176 269 W CB 0.475 29.898 29.460 -0.061 0.000 1.477 269 W HN 0.488 nan 8.180 nan 0.000 0.582 270 F N -0.446 119.618 119.950 0.190 0.000 2.715 270 F HA 0.794 5.321 4.527 0.000 0.000 0.318 270 F C -1.208 174.690 175.800 0.164 0.000 1.141 270 F CA -1.648 56.358 58.000 0.010 0.000 0.950 270 F CB 1.404 40.324 39.000 -0.133 0.000 1.374 270 F HN 0.501 nan 8.300 nan 0.000 0.477 271 E N 0.478 120.818 120.200 0.234 0.000 2.222 271 E HA 0.734 5.084 4.350 0.000 0.000 0.267 271 E C -0.672 176.027 176.600 0.165 0.000 0.884 271 E CA -1.257 55.194 56.400 0.085 0.000 0.764 271 E CB 2.343 32.097 29.700 0.089 0.000 1.169 271 E HN 1.091 nan 8.360 nan 0.000 0.413 272 G N 0.506 109.328 108.800 0.036 0.000 2.645 272 G HA2 0.512 4.473 3.960 0.000 0.000 0.292 272 G HA3 0.512 4.473 3.960 0.000 0.000 0.292 272 G C -1.339 173.508 174.900 -0.088 0.000 1.415 272 G CA -0.492 44.608 45.100 0.000 0.000 0.785 272 G HN 0.468 nan 8.290 nan 0.000 0.483 273 S N -1.540 114.079 115.700 -0.134 0.000 2.632 273 S HA 0.738 5.208 4.470 0.000 0.000 0.289 273 S C -1.112 173.311 174.600 -0.296 0.000 1.115 273 S CA -0.615 57.541 58.200 -0.072 0.000 0.889 273 S CB 1.572 64.888 63.200 0.194 0.000 1.116 273 S HN 0.502 nan 8.310 nan 0.000 0.486 274 F N 1.472 121.340 119.950 -0.137 0.000 2.750 274 F HA 0.447 4.974 4.527 0.000 0.000 0.297 274 F C -0.829 174.779 175.800 -0.320 0.000 1.138 274 F CA -0.572 57.302 58.000 -0.210 0.000 1.346 274 F CB 0.165 39.057 39.000 -0.180 0.000 0.965 274 F HN 0.447 nan 8.300 nan 0.000 0.514 275 Y N 0.523 120.918 120.300 0.159 0.000 2.331 275 Y HA 0.614 5.164 4.550 0.000 0.000 0.338 275 Y C 0.712 176.644 175.900 0.054 0.000 0.976 275 Y CA -1.292 56.878 58.100 0.116 0.000 1.137 275 Y CB 1.125 39.654 38.460 0.115 0.000 1.172 275 Y HN 0.211 nan 8.280 nan 0.000 0.478 276 G N 1.638 110.537 108.800 0.165 0.000 2.663 276 G HA2 -0.172 3.788 3.960 0.000 0.000 0.686 276 G HA3 -0.172 3.788 3.960 0.000 0.000 0.686 276 G C 0.286 175.207 174.900 0.036 0.000 1.246 276 G CA -0.414 44.739 45.100 0.089 0.000 0.795 276 G HN 0.892 nan 8.290 nan 0.000 0.627 277 I N -1.582 119.029 120.570 0.068 0.000 2.315 277 I HA 0.063 4.233 4.170 0.000 0.000 0.248 277 I C 2.402 178.580 176.117 0.102 0.000 1.117 277 I CA 2.590 63.963 61.300 0.121 0.000 1.404 277 I CB -1.038 37.076 38.000 0.190 0.000 1.071 277 I HN 0.571 nan 8.210 nan 0.000 0.419 278 T N 1.430 116.032 114.554 0.080 0.000 2.643 278 T HA -0.151 4.199 4.350 0.000 0.000 0.264 278 T C 1.436 176.159 174.700 0.038 0.000 1.045 278 T CA 2.113 64.254 62.100 0.070 0.000 1.155 278 T CB -0.677 68.233 68.868 0.071 0.000 0.863 278 T HN 0.474 nan 8.240 nan 0.000 0.420 279 D N 1.182 121.599 120.400 0.029 0.000 2.123 279 D HA -0.081 4.559 4.640 0.000 0.000 0.196 279 D C 2.273 178.513 176.300 -0.100 0.000 0.992 279 D CA 1.346 55.334 54.000 -0.020 0.000 0.833 279 D CB -0.847 39.961 40.800 0.013 0.000 0.954 279 D HN 0.307 nan 8.370 nan 0.000 0.455 280 T N -0.241 114.249 114.554 -0.106 0.000 2.708 280 T HA -0.144 4.207 4.350 0.000 0.000 0.266 280 T C 2.152 176.830 174.700 -0.036 0.000 1.037 280 T CA 1.439 63.454 62.100 -0.141 0.000 1.146 280 T CB -0.437 68.183 68.868 -0.414 0.000 0.865 280 T HN 0.033 nan 8.240 nan 0.000 0.435 281 S N 0.642 116.367 115.700 0.041 0.000 2.382 281 S HA -0.127 4.343 4.470 0.000 0.000 0.228 281 S C 2.170 176.803 174.600 0.056 0.000 1.027 281 S CA 1.030 59.321 58.200 0.152 0.000 0.991 281 S CB -0.278 63.038 63.200 0.192 0.000 0.823 281 S HN 0.477 nan 8.310 nan 0.000 0.469 282 Q N 0.340 120.136 119.800 -0.006 0.000 2.083 282 Q HA -0.030 4.310 4.340 0.000 0.000 0.198 282 Q C 2.343 178.257 176.000 -0.144 0.000 0.969 282 Q CA 1.127 56.892 55.803 -0.064 0.000 0.838 282 Q CB -0.281 28.421 28.738 -0.059 0.000 0.900 282 Q HN 0.549 nan 8.270 nan 0.000 0.436 283 A N 1.160 123.884 122.820 -0.161 0.000 1.873 283 A HA -0.203 4.117 4.320 0.000 0.000 0.218 283 A C 2.061 179.586 177.584 -0.099 0.000 1.193 283 A CA 1.362 53.268 52.037 -0.218 0.000 0.629 283 A CB -0.886 17.840 19.000 -0.456 0.000 0.826 283 A HN 0.433 nan 8.150 nan 0.000 0.447 284 L N -1.711 119.575 121.223 0.106 0.000 2.083 284 L HA -0.176 4.165 4.340 0.000 0.000 0.209 284 L C 2.843 179.782 176.870 0.116 0.000 1.083 284 L CA 1.562 56.557 54.840 0.259 0.000 0.752 284 L CB -0.481 41.737 42.059 0.264 0.000 0.899 284 L HN 0.372 nan 8.230 nan 0.000 0.433 285 R N 0.764 121.262 120.500 -0.003 0.000 2.073 285 R HA -0.196 4.144 4.340 0.000 0.000 0.234 285 R C 1.754 177.975 176.300 -0.131 0.000 1.134 285 R CA 2.037 58.109 56.100 -0.047 0.000 0.952 285 R CB -0.194 30.071 30.300 -0.058 0.000 0.850 285 R HN 0.553 nan 8.270 nan 0.000 0.433 286 D N -1.223 118.985 120.400 -0.321 0.000 2.340 286 D HA -0.088 4.552 4.640 0.000 0.000 0.220 286 D C 1.227 177.186 176.300 -0.568 0.000 1.039 286 D CA 0.296 54.004 54.000 -0.486 0.000 0.866 286 D CB -0.163 40.266 40.800 -0.618 0.000 0.913 286 D HN 0.080 nan 8.370 nan 0.000 0.523 287 F N 1.848 121.535 119.950 -0.439 0.000 2.113 287 F HA 0.105 4.632 4.527 0.000 0.000 0.297 287 F C 2.668 178.392 175.800 -0.126 0.000 1.103 287 F CA 0.787 58.693 58.000 -0.156 0.000 1.248 287 F CB -0.878 38.129 39.000 0.011 0.000 0.999 287 F HN 0.094 nan 8.300 nan 0.000 0.475 288 A N 0.784 123.662 122.820 0.096 0.000 1.892 288 A HA -0.250 4.070 4.320 0.000 0.000 0.218 288 A C 2.255 179.821 177.584 -0.030 0.000 1.188 288 A CA 2.243 54.285 52.037 0.009 0.000 0.631 288 A CB -0.826 18.176 19.000 0.003 0.000 0.822 288 A HN 0.511 nan 8.150 nan 0.000 0.447 289 R N -1.496 118.972 120.500 -0.054 0.000 2.297 289 R HA 0.230 4.570 4.340 0.000 0.000 0.197 289 R C 1.518 177.788 176.300 -0.049 0.000 0.943 289 R CA 0.675 56.741 56.100 -0.057 0.000 1.038 289 R CB -0.307 29.951 30.300 -0.071 0.000 0.957 289 R HN 0.362 nan 8.270 nan 0.000 0.484 290 L N 1.606 122.807 121.223 -0.037 0.000 2.130 290 L HA 0.206 4.547 4.340 0.000 0.000 0.200 290 L C 0.917 177.802 176.870 0.025 0.000 1.075 290 L CA 1.086 55.927 54.840 0.002 0.000 0.768 290 L CB -0.021 42.068 42.059 0.049 0.000 0.933 290 L HN 0.321 nan 8.230 nan 0.000 0.451 291 L N -0.308 120.928 121.223 0.021 0.000 2.265 291 L HA 0.450 4.790 4.340 0.000 0.000 0.288 291 L C -0.950 175.854 176.870 -0.109 0.000 1.058 291 L CA -0.647 54.167 54.840 -0.042 0.000 0.809 291 L CB 0.867 42.861 42.059 -0.108 0.000 1.179 291 L HN 0.168 nan 8.230 nan 0.000 0.429 292 D N 3.121 123.493 120.400 -0.047 0.000 2.329 292 D HA 0.469 5.109 4.640 0.000 0.000 0.232 292 D C -1.180 175.118 176.300 -0.003 0.000 1.088 292 D CA -0.121 53.862 54.000 -0.027 0.000 0.835 292 D CB 1.269 42.068 40.800 -0.003 0.000 1.078 292 D HN 0.730 nan 8.370 nan 0.000 0.495 293 D N 3.260 123.653 120.400 -0.011 0.000 2.886 293 D HA 0.241 4.881 4.640 0.000 0.000 0.216 293 D C -2.339 173.970 176.300 0.014 0.000 1.256 293 D CA -1.867 52.150 54.000 0.029 0.000 0.844 293 D CB 2.385 43.228 40.800 0.072 0.000 1.669 293 D HN 0.132 nan 8.370 nan 0.000 0.513 294 P HA 0.123 nan 4.420 nan 0.000 0.230 294 P C 0.586 177.895 177.300 0.015 0.000 1.168 294 P CA 0.399 63.507 63.100 0.012 0.000 0.793 294 P CB 0.673 32.380 31.700 0.012 0.000 0.851 295 D N -0.508 119.908 120.400 0.025 0.000 2.137 295 D HA -0.078 4.562 4.640 0.000 0.000 0.202 295 D C 1.856 178.172 176.300 0.026 0.000 0.970 295 D CA 0.753 54.769 54.000 0.026 0.000 0.837 295 D CB -0.600 40.219 40.800 0.031 0.000 0.981 295 D HN -0.002 nan 8.370 nan 0.000 0.475 296 L N 1.229 122.472 121.223 0.034 0.000 2.012 296 L HA -0.152 4.188 4.340 0.000 0.000 0.210 296 L C 2.163 179.038 176.870 0.008 0.000 1.073 296 L CA 1.842 56.694 54.840 0.020 0.000 0.748 296 L CB -1.123 40.929 42.059 -0.011 0.000 0.891 296 L HN -0.060 nan 8.230 nan 0.000 0.431 297 T N 0.025 114.581 114.554 0.003 0.000 2.674 297 T HA -0.175 4.175 4.350 0.000 0.000 0.265 297 T C 1.906 176.610 174.700 0.006 0.000 1.039 297 T CA 1.617 63.718 62.100 0.001 0.000 1.150 297 T CB -0.626 68.239 68.868 -0.004 0.000 0.864 297 T HN 0.543 nan 8.240 nan 0.000 0.427 298 A N 1.778 124.602 122.820 0.007 0.000 1.908 298 A HA -0.172 4.148 4.320 0.000 0.000 0.218 298 A C 2.373 179.962 177.584 0.008 0.000 1.181 298 A CA 1.634 53.675 52.037 0.006 0.000 0.627 298 A CB -0.520 18.484 19.000 0.006 0.000 0.818 298 A HN 0.448 nan 8.150 nan 0.000 0.445 299 R N -0.689 119.817 120.500 0.011 0.000 2.075 299 R HA -0.096 4.244 4.340 0.000 0.000 0.232 299 R C 2.485 178.796 176.300 0.017 0.000 1.126 299 R CA 1.836 57.942 56.100 0.011 0.000 0.963 299 R CB -0.853 29.455 30.300 0.013 0.000 0.858 299 R HN 0.769 nan 8.270 nan 0.000 0.435 300 T N -0.347 114.220 114.554 0.023 0.000 2.833 300 T HA -0.104 4.246 4.350 0.000 0.000 0.269 300 T C 1.570 176.291 174.700 0.036 0.000 1.054 300 T CA 0.974 63.097 62.100 0.039 0.000 1.135 300 T CB -0.056 68.842 68.868 0.049 0.000 0.869 300 T HN 0.086 nan 8.240 nan 0.000 0.466 301 E N 1.915 122.128 120.200 0.021 0.000 2.072 301 E HA 0.102 4.452 4.350 0.000 0.000 0.191 301 E C 2.671 179.275 176.600 0.007 0.000 0.985 301 E CA 1.294 57.703 56.400 0.016 0.000 0.801 301 E CB -1.056 28.649 29.700 0.008 0.000 0.750 301 E HN 0.691 nan 8.360 nan 0.000 0.452 302 A N 1.578 124.400 122.820 0.003 0.000 1.883 302 A HA -0.171 4.149 4.320 0.000 0.000 0.217 302 A C 2.350 179.925 177.584 -0.014 0.000 1.186 302 A CA 1.405 53.439 52.037 -0.006 0.000 0.624 302 A CB -0.851 18.146 19.000 -0.004 0.000 0.822 302 A HN 0.253 nan 8.150 nan 0.000 0.444 303 L N -0.111 121.111 121.223 -0.002 0.000 1.961 303 L HA -0.202 4.138 4.340 0.000 0.000 0.210 303 L C 2.587 179.429 176.870 -0.047 0.000 1.072 303 L CA 2.176 57.010 54.840 -0.010 0.000 0.749 303 L CB -0.514 41.563 42.059 0.031 0.000 0.889 303 L HN 0.614 nan 8.230 nan 0.000 0.432 304 I N -0.740 119.830 120.570 -0.000 0.000 2.185 304 I HA -0.300 3.871 4.170 0.000 0.000 0.246 304 I C 2.482 178.548 176.117 -0.086 0.000 1.088 304 I CA 1.787 63.076 61.300 -0.019 0.000 1.347 304 I CB -1.351 36.695 38.000 0.076 0.000 1.041 304 I HN 0.225 nan 8.210 nan 0.000 0.415 305 A N 1.000 123.791 122.820 -0.048 0.000 1.852 305 A HA -0.300 4.020 4.320 0.000 0.000 0.217 305 A C 2.619 180.152 177.584 -0.084 0.000 1.215 305 A CA 2.661 54.669 52.037 -0.049 0.000 0.641 305 A CB -1.097 17.885 19.000 -0.030 0.000 0.838 305 A HN 0.554 nan 8.150 nan 0.000 0.450 306 R N -0.983 119.462 120.500 -0.090 0.000 2.097 306 R HA -0.215 4.125 4.340 0.000 0.000 0.236 306 R C 2.308 178.503 176.300 -0.174 0.000 1.135 306 R CA 2.132 58.170 56.100 -0.103 0.000 0.934 306 R CB -0.333 29.917 30.300 -0.084 0.000 0.846 306 R HN 0.633 nan 8.270 nan 0.000 0.431 307 E N 0.282 120.299 120.200 -0.306 0.000 2.051 307 E HA -0.164 4.186 4.350 0.000 0.000 0.192 307 E C 1.835 178.156 176.600 -0.466 0.000 0.991 307 E CA 1.473 57.553 56.400 -0.533 0.000 0.799 307 E CB 0.065 29.076 29.700 -1.149 0.000 0.748 307 E HN 0.334 nan 8.360 nan 0.000 0.449 308 E N 0.035 120.008 120.200 -0.378 0.000 2.070 308 E HA -0.293 4.057 4.350 0.000 0.000 0.197 308 E C 2.104 178.656 176.600 -0.080 0.000 1.004 308 E CA 1.090 57.405 56.400 -0.142 0.000 0.805 308 E CB -0.307 29.364 29.700 -0.048 0.000 0.744 308 E HN 0.320 nan 8.360 nan 0.000 0.451 309 A N 1.885 124.654 122.820 -0.084 0.000 1.873 309 A HA -0.291 4.029 4.320 0.000 0.000 0.218 309 A C 2.117 179.677 177.584 -0.041 0.000 1.193 309 A CA 2.045 54.053 52.037 -0.048 0.000 0.629 309 A CB -0.538 18.434 19.000 -0.047 0.000 0.826 309 A HN 0.109 nan 8.150 nan 0.000 0.447 310 K N -0.550 119.810 120.400 -0.068 0.000 1.991 310 K HA -0.144 4.176 4.320 0.000 0.000 0.212 310 K C 1.914 178.505 176.600 -0.015 0.000 1.049 310 K CA 2.085 58.346 56.287 -0.044 0.000 0.932 310 K CB -0.367 32.093 32.500 -0.067 0.000 0.717 310 K HN 0.334 nan 8.250 nan 0.000 0.441 311 V N 0.619 120.520 119.914 -0.021 0.000 2.307 311 V HA -0.204 3.916 4.120 0.000 0.000 0.245 311 V C 2.263 178.384 176.094 0.045 0.000 1.045 311 V CA 1.775 64.094 62.300 0.032 0.000 1.024 311 V CB -0.798 31.080 31.823 0.091 0.000 0.651 311 V HN 0.288 nan 8.190 nan 0.000 0.449 312 R N 1.103 121.626 120.500 0.038 0.000 2.096 312 R HA -0.175 4.166 4.340 0.000 0.000 0.240 312 R C 2.515 178.846 176.300 0.051 0.000 1.139 312 R CA 1.797 57.925 56.100 0.046 0.000 0.952 312 R CB -0.898 29.422 30.300 0.034 0.000 0.854 312 R HN 0.550 nan 8.270 nan 0.000 0.436 313 A N 1.068 123.912 122.820 0.039 0.000 1.940 313 A HA -0.105 4.215 4.320 0.000 0.000 0.219 313 A C 2.226 179.854 177.584 0.074 0.000 1.176 313 A CA 1.743 53.808 52.037 0.046 0.000 0.631 313 A CB -0.579 18.439 19.000 0.030 0.000 0.814 313 A HN 0.424 nan 8.150 nan 0.000 0.446 314 A N -2.059 120.809 122.820 0.080 0.000 2.238 314 A HA 0.396 4.716 4.320 0.000 0.000 0.208 314 A C 1.602 179.302 177.584 0.194 0.000 1.177 314 A CA 0.778 52.888 52.037 0.123 0.000 0.804 314 A CB -0.161 18.893 19.000 0.090 0.000 0.823 314 A HN 0.367 nan 8.150 nan 0.000 0.482 315 L N -1.102 120.218 121.223 0.161 0.000 2.642 315 L HA 0.135 4.475 4.340 0.000 0.000 0.233 315 L C 2.154 179.165 176.870 0.235 0.000 1.077 315 L CA 0.933 55.891 54.840 0.196 0.000 0.879 315 L CB -0.088 42.023 42.059 0.087 0.000 1.151 315 L HN 0.500 nan 8.230 nan 0.000 0.495 316 E N 1.263 121.556 120.200 0.156 0.000 2.070 316 E HA -0.219 4.131 4.350 0.000 0.000 0.197 316 E C -0.795 175.869 176.600 0.107 0.000 1.004 316 E CA 1.884 58.351 56.400 0.111 0.000 0.805 316 E CB -1.061 28.680 29.700 0.069 0.000 0.744 316 E HN 0.269 nan 8.360 nan 0.000 0.451 317 P HA -0.106 nan 4.420 nan 0.000 0.222 317 P C 0.605 177.846 177.300 -0.098 0.000 1.147 317 P CA 1.276 64.353 63.100 -0.039 0.000 0.790 317 P CB -0.414 31.215 31.700 -0.118 0.000 0.780 318 W N -0.791 120.513 121.300 0.007 0.000 2.942 318 W HA 0.196 4.856 4.660 0.000 0.000 0.263 318 W C 2.248 178.767 176.519 0.000 0.000 1.296 318 W CA -0.028 57.319 57.345 0.005 0.000 1.504 318 W CB -0.419 29.045 29.460 0.006 0.000 1.096 318 W HN -0.156 nan 8.180 nan 0.000 0.639 319 R N 0.467 121.079 120.500 0.186 0.000 2.096 319 R HA -0.115 4.225 4.340 0.000 0.000 0.235 319 R C 2.284 178.626 176.300 0.071 0.000 1.127 319 R CA 1.474 57.642 56.100 0.113 0.000 0.968 319 R CB -0.897 29.452 30.300 0.080 0.000 0.861 319 R HN 0.164 nan 8.270 nan 0.000 0.440 320 A N 1.668 124.516 122.820 0.046 0.000 1.908 320 A HA -0.206 4.114 4.320 0.000 0.000 0.218 320 A C 2.125 179.726 177.584 0.027 0.000 1.181 320 A CA 1.388 53.437 52.037 0.021 0.000 0.627 320 A CB -0.341 18.656 19.000 -0.005 0.000 0.818 320 A HN 0.279 nan 8.150 nan 0.000 0.445 321 R N -0.847 119.680 120.500 0.045 0.000 2.090 321 R HA 0.087 4.427 4.340 0.000 0.000 0.228 321 R C 1.538 177.878 176.300 0.067 0.000 1.110 321 R CA 1.122 57.253 56.100 0.053 0.000 0.973 321 R CB -0.231 30.109 30.300 0.066 0.000 0.869 321 R HN 0.368 nan 8.270 nan 0.000 0.440 322 L N 0.494 121.768 121.223 0.085 0.000 2.408 322 L HA 0.127 4.467 4.340 0.000 0.000 0.215 322 L C 0.790 177.674 176.870 0.024 0.000 1.081 322 L CA 0.355 55.227 54.840 0.053 0.000 0.840 322 L CB -0.714 41.378 42.059 0.055 0.000 1.002 322 L HN 0.119 nan 8.230 nan 0.000 0.468 323 E N 1.590 121.808 120.200 0.030 0.000 2.585 323 E HA 0.144 4.494 4.350 0.000 0.000 0.252 323 E C 1.095 177.698 176.600 0.005 0.000 0.981 323 E CA 0.932 57.342 56.400 0.016 0.000 0.943 323 E CB 0.219 29.932 29.700 0.022 0.000 0.923 323 E HN 0.450 nan 8.360 nan 0.000 0.486 324 G N 4.099 112.897 108.800 -0.004 0.000 2.141 324 G HA2 -0.216 3.744 3.960 0.000 0.000 0.242 324 G HA3 -0.216 3.744 3.960 0.000 0.000 0.242 324 G C 0.066 174.957 174.900 -0.014 0.000 0.982 324 G CA 0.157 45.252 45.100 -0.007 0.000 0.662 324 G HN 0.405 nan 8.290 nan 0.000 0.527 325 K N 0.660 121.048 120.400 -0.020 0.000 2.144 325 K HA 0.484 4.804 4.320 0.000 0.000 0.270 325 K C 0.733 177.308 176.600 -0.042 0.000 1.005 325 K CA -0.435 55.834 56.287 -0.031 0.000 0.932 325 K CB 0.820 33.299 32.500 -0.035 0.000 1.021 325 K HN 0.401 nan 8.250 nan 0.000 0.462 326 R N 1.020 121.494 120.500 -0.043 0.000 2.312 326 R HA 0.340 4.680 4.340 0.000 0.000 0.311 326 R C -0.120 176.138 176.300 -0.070 0.000 1.004 326 R CA -0.853 55.219 56.100 -0.046 0.000 0.902 326 R CB 1.004 31.293 30.300 -0.019 0.000 1.073 326 R HN 0.396 nan 8.270 nan 0.000 0.457 327 V N 1.390 121.250 119.914 -0.091 0.000 2.409 327 V HA 0.417 4.537 4.120 0.000 0.000 0.291 327 V C -0.284 175.736 176.094 -0.123 0.000 1.020 327 V CA -1.211 61.023 62.300 -0.109 0.000 0.848 327 V CB 1.405 33.150 31.823 -0.131 0.000 0.990 327 V HN 0.582 nan 8.190 nan 0.000 0.430 328 L N 5.239 126.397 121.223 -0.107 0.000 2.397 328 L HA 0.638 4.978 4.340 0.000 0.000 0.271 328 L C -0.496 176.325 176.870 -0.082 0.000 1.148 328 L CA 0.157 54.925 54.840 -0.120 0.000 0.825 328 L CB 1.130 43.138 42.059 -0.084 0.000 1.117 328 L HN 0.848 nan 8.230 nan 0.000 0.456 329 L N 5.027 126.197 121.223 -0.089 0.000 2.385 329 L HA 0.475 4.815 4.340 0.000 0.000 0.273 329 L C -1.715 175.168 176.870 0.022 0.000 0.990 329 L CA -0.519 54.288 54.840 -0.054 0.000 0.821 329 L CB 1.641 43.615 42.059 -0.141 0.000 1.279 329 L HN 0.657 nan 8.230 nan 0.000 0.412 330 Y N 2.575 122.845 120.300 -0.050 0.000 2.425 330 Y HA 0.557 5.107 4.550 0.000 0.000 0.344 330 Y C -0.203 175.697 175.900 -0.000 0.000 0.969 330 Y CA -0.725 57.364 58.100 -0.018 0.000 1.052 330 Y CB 1.965 40.427 38.460 0.004 0.000 1.215 330 Y HN 0.608 nan 8.280 nan 0.000 0.451 331 T N 1.088 115.549 114.554 -0.155 0.000 2.799 331 T HA 0.601 4.951 4.350 0.000 0.000 0.286 331 T C 0.357 175.115 174.700 0.098 0.000 0.973 331 T CA -0.248 61.844 62.100 -0.014 0.000 1.035 331 T CB 1.277 70.102 68.868 -0.072 0.000 0.932 331 T HN 0.966 nan 8.240 nan 0.000 0.469 332 G N -0.074 108.834 108.800 0.180 0.000 4.552 332 G HA2 0.524 4.485 3.960 0.000 0.000 0.281 332 G HA3 0.524 4.485 3.960 0.000 0.000 0.281 332 G C 0.950 175.921 174.900 0.118 0.000 1.037 332 G CA -0.149 45.076 45.100 0.207 0.000 0.806 332 G HN 1.718 nan 8.290 nan 0.000 0.495 333 G N -0.391 108.459 108.800 0.083 0.000 2.241 333 G HA2 -0.169 3.791 3.960 0.000 0.000 0.244 333 G HA3 -0.169 3.791 3.960 0.000 0.000 0.244 333 G C 0.742 175.678 174.900 0.059 0.000 0.998 333 G CA 0.471 45.608 45.100 0.061 0.000 0.621 333 G HN 1.652 nan 8.290 nan 0.000 0.519 334 V N -0.380 119.576 119.914 0.070 0.000 2.599 334 V HA 0.495 4.615 4.120 0.000 0.000 0.300 334 V C 0.765 176.896 176.094 0.062 0.000 1.034 334 V CA 0.027 62.365 62.300 0.062 0.000 1.115 334 V CB 0.660 32.522 31.823 0.066 0.000 0.934 334 V HN 0.387 nan 8.190 nan 0.000 0.485 335 K N 4.000 124.442 120.400 0.070 0.000 2.034 335 K HA 0.145 4.465 4.320 0.000 0.000 0.225 335 K C 1.144 177.777 176.600 0.054 0.000 1.190 335 K CA 0.804 57.146 56.287 0.092 0.000 1.152 335 K CB -0.375 32.209 32.500 0.141 0.000 1.300 335 K HN 0.962 nan 8.250 nan 0.000 0.268 336 S N -0.644 115.090 115.700 0.055 0.000 2.517 336 S HA -0.039 4.431 4.470 0.000 0.000 0.214 336 S C 1.372 175.971 174.600 -0.002 0.000 0.991 336 S CA -0.649 57.545 58.200 -0.010 0.000 0.906 336 S CB -0.197 62.993 63.200 -0.017 0.000 0.789 336 S HN 0.741 nan 8.310 nan 0.000 0.513 337 W N 3.483 124.761 121.300 -0.036 0.000 2.519 337 W HA -0.071 4.589 4.660 0.000 0.000 0.266 337 W C 2.317 178.824 176.519 -0.020 0.000 1.253 337 W CA 1.231 58.559 57.345 -0.029 0.000 1.274 337 W CB -0.010 29.442 29.460 -0.013 0.000 1.114 337 W HN 0.464 nan 8.180 nan 0.000 0.596 338 S N -0.089 115.764 115.700 0.255 0.000 2.351 338 S HA -0.279 4.191 4.470 0.000 0.000 0.220 338 S C 1.840 176.458 174.600 0.030 0.000 1.035 338 S CA 1.961 60.293 58.200 0.220 0.000 1.031 338 S CB -1.525 61.830 63.200 0.258 0.000 0.928 338 S HN 0.164 nan 8.310 nan 0.000 0.433 339 V N 1.627 121.424 119.914 -0.195 0.000 2.380 339 V HA -0.164 3.956 4.120 0.000 0.000 0.251 339 V C 2.416 178.367 176.094 -0.238 0.000 1.063 339 V CA 1.607 63.752 62.300 -0.258 0.000 1.055 339 V CB -1.630 29.991 31.823 -0.336 0.000 0.657 339 V HN 0.396 nan 8.190 nan 0.000 0.455 340 V N 1.401 121.111 119.914 -0.340 0.000 2.282 340 V HA -0.287 3.833 4.120 0.000 0.000 0.249 340 V C 2.802 178.665 176.094 -0.385 0.000 1.057 340 V CA 2.503 64.495 62.300 -0.513 0.000 1.032 340 V CB -1.078 30.108 31.823 -1.061 0.000 0.645 340 V HN 0.688 nan 8.190 nan 0.000 0.447 341 S N 0.634 116.200 115.700 -0.224 0.000 2.372 341 S HA -0.288 4.182 4.470 0.000 0.000 0.227 341 S C 2.100 176.694 174.600 -0.010 0.000 1.044 341 S CA 1.603 59.814 58.200 0.017 0.000 1.050 341 S CB -0.742 62.581 63.200 0.205 0.000 0.901 341 S HN 0.698 nan 8.310 nan 0.000 0.447 342 A N 3.002 125.808 122.820 -0.024 0.000 1.830 342 A HA -0.049 4.271 4.320 0.000 0.000 0.214 342 A C 2.303 179.845 177.584 -0.070 0.000 1.218 342 A CA 1.745 53.766 52.037 -0.026 0.000 0.628 342 A CB -1.248 17.729 19.000 -0.038 0.000 0.860 342 A HN 0.589 nan 8.150 nan 0.000 0.454 343 L N -1.516 119.632 121.223 -0.125 0.000 2.261 343 L HA -0.236 4.104 4.340 0.000 0.000 0.216 343 L C 2.470 179.277 176.870 -0.106 0.000 1.114 343 L CA 2.193 56.958 54.840 -0.125 0.000 0.777 343 L CB -0.953 41.007 42.059 -0.164 0.000 0.910 343 L HN 0.682 nan 8.230 nan 0.000 0.440 344 Q N 2.382 122.109 119.800 -0.122 0.000 2.014 344 Q HA -0.308 4.032 4.340 0.000 0.000 0.207 344 Q C 1.772 177.746 176.000 -0.043 0.000 0.993 344 Q CA 2.851 58.596 55.803 -0.097 0.000 0.850 344 Q CB -0.381 28.291 28.738 -0.110 0.000 0.916 344 Q HN 0.851 nan 8.270 nan 0.000 0.417 345 D N 0.732 121.120 120.400 -0.020 0.000 2.144 345 D HA -0.212 4.428 4.640 0.000 0.000 0.199 345 D C 2.252 178.554 176.300 0.003 0.000 0.984 345 D CA 1.217 55.220 54.000 0.005 0.000 0.834 345 D CB -0.773 40.042 40.800 0.026 0.000 0.955 345 D HN 0.392 nan 8.370 nan 0.000 0.465 346 L N -0.754 120.463 121.223 -0.010 0.000 2.083 346 L HA 0.035 4.375 4.340 0.000 0.000 0.209 346 L C 1.528 178.397 176.870 -0.001 0.000 1.083 346 L CA 1.810 56.649 54.840 -0.002 0.000 0.752 346 L CB -0.183 41.866 42.059 -0.018 0.000 0.899 346 L HN 0.480 nan 8.230 nan 0.000 0.433 347 G N -1.404 107.387 108.800 -0.016 0.000 2.174 347 G HA2 -0.145 3.815 3.960 0.000 0.000 0.140 347 G HA3 -0.145 3.815 3.960 0.000 0.000 0.140 347 G C 0.033 174.918 174.900 -0.024 0.000 1.031 347 G CA -0.160 44.932 45.100 -0.013 0.000 0.728 347 G HN 0.175 nan 8.290 nan 0.000 0.496 348 M N 1.076 120.650 119.600 -0.043 0.000 2.180 348 M HA 0.382 4.862 4.480 0.000 0.000 0.358 348 M C 0.495 176.758 176.300 -0.063 0.000 1.233 348 M CA -0.342 54.926 55.300 -0.053 0.000 1.114 348 M CB 1.343 33.900 32.600 -0.071 0.000 1.594 348 M HN 0.131 nan 8.290 nan 0.000 0.467 349 K N 2.936 123.306 120.400 -0.051 0.000 2.379 349 K HA 0.346 4.666 4.320 0.000 0.000 0.284 349 K C -1.308 175.244 176.600 -0.081 0.000 1.044 349 K CA -0.266 55.990 56.287 -0.052 0.000 0.974 349 K CB 0.543 33.028 32.500 -0.026 0.000 0.962 349 K HN 0.581 nan 8.250 nan 0.000 0.474 350 V N 4.772 124.624 119.914 -0.104 0.000 2.513 350 V HA 0.374 4.494 4.120 0.000 0.000 0.299 350 V C -0.598 175.408 176.094 -0.147 0.000 1.035 350 V CA -0.986 61.225 62.300 -0.148 0.000 0.889 350 V CB 1.638 33.336 31.823 -0.208 0.000 0.988 350 V HN 0.520 nan 8.190 nan 0.000 0.440 351 V N 3.289 123.093 119.914 -0.184 0.000 2.409 351 V HA 0.814 4.934 4.120 0.000 0.000 0.290 351 V C 0.292 176.249 176.094 -0.227 0.000 1.017 351 V CA -0.447 61.714 62.300 -0.233 0.000 0.841 351 V CB 1.188 32.769 31.823 -0.404 0.000 1.003 351 V HN 1.038 nan 8.190 nan 0.000 0.426 352 A N 3.801 126.516 122.820 -0.176 0.000 2.281 352 A HA 1.035 5.355 4.320 0.000 0.000 0.329 352 A C 0.026 177.536 177.584 -0.123 0.000 1.122 352 A CA -0.540 51.410 52.037 -0.145 0.000 0.850 352 A CB 1.482 20.403 19.000 -0.132 0.000 1.207 352 A HN 0.837 nan 8.150 nan 0.000 0.495 353 T N -0.461 114.012 114.554 -0.135 0.000 3.159 353 T HA 0.610 4.960 4.350 0.000 0.000 0.343 353 T C -0.149 174.372 174.700 -0.299 0.000 1.364 353 T CA -0.055 61.951 62.100 -0.156 0.000 1.102 353 T CB 1.428 70.228 68.868 -0.112 0.000 1.263 353 T HN 1.330 nan 8.240 nan 0.000 0.477 354 G N -0.432 108.231 108.800 -0.228 0.000 2.644 354 G HA2 0.608 4.568 3.960 0.000 0.000 0.307 354 G HA3 0.608 4.568 3.960 0.000 0.000 0.307 354 G C -0.441 174.337 174.900 -0.202 0.000 1.250 354 G CA -0.672 44.267 45.100 -0.268 0.000 0.996 354 G HN 0.752 nan 8.290 nan 0.000 0.489 355 T N -0.457 114.005 114.554 -0.154 0.000 3.483 355 T HA 0.312 4.662 4.350 0.000 0.000 0.258 355 T C 1.010 175.710 174.700 -0.001 0.000 1.013 355 T CA 0.005 62.073 62.100 -0.052 0.000 1.078 355 T CB -1.181 67.699 68.868 0.019 0.000 1.111 355 T HN 0.788 nan 8.240 nan 0.000 0.538 356 K N 0.009 120.406 120.400 -0.006 0.000 3.870 356 K HA -0.181 4.139 4.320 0.000 0.000 0.370 356 K C 0.449 177.058 176.600 0.015 0.000 0.607 356 K CA 1.572 57.864 56.287 0.010 0.000 1.617 356 K CB -1.028 31.485 32.500 0.021 0.000 1.221 356 K HN 0.292 nan 8.250 nan 0.000 0.485 357 K N 1.533 121.945 120.400 0.021 0.000 2.500 357 K HA 0.243 4.563 4.320 0.000 0.000 0.206 357 K C 0.054 176.667 176.600 0.022 0.000 1.034 357 K CA 0.125 56.430 56.287 0.029 0.000 1.179 357 K CB 0.882 33.409 32.500 0.045 0.000 0.884 357 K HN 0.142 nan 8.250 nan 0.000 0.493 358 S N 1.367 117.069 115.700 0.004 0.000 2.632 358 S HA 0.220 4.690 4.470 0.000 0.000 0.271 358 S C 0.509 175.113 174.600 0.008 0.000 1.260 358 S CA -0.627 57.570 58.200 -0.005 0.000 1.010 358 S CB 0.881 64.061 63.200 -0.033 0.000 0.965 358 S HN 0.412 nan 8.310 nan 0.000 0.534 359 T N 0.793 115.355 114.554 0.012 0.000 2.724 359 T HA 0.086 4.436 4.350 0.000 0.000 0.324 359 T C 0.929 175.634 174.700 0.009 0.000 1.071 359 T CA -0.450 61.659 62.100 0.015 0.000 1.061 359 T CB 0.264 69.143 68.868 0.019 0.000 0.990 359 T HN 0.536 nan 8.240 nan 0.000 0.543 360 E N 0.595 120.800 120.200 0.009 0.000 2.274 360 E HA -0.083 4.267 4.350 0.000 0.000 0.194 360 E C 2.023 178.621 176.600 -0.003 0.000 0.996 360 E CA 0.794 57.196 56.400 0.003 0.000 0.840 360 E CB -0.169 29.534 29.700 0.004 0.000 0.772 360 E HN 0.773 nan 8.360 nan 0.000 0.491 361 E N 1.144 121.343 120.200 -0.001 0.000 2.013 361 E HA -0.216 4.134 4.350 0.000 0.000 0.202 361 E C 1.731 178.329 176.600 -0.004 0.000 1.018 361 E CA 1.656 58.050 56.400 -0.010 0.000 0.834 361 E CB -0.084 29.618 29.700 0.004 0.000 0.770 361 E HN 0.154 nan 8.360 nan 0.000 0.459 362 D N 0.685 121.096 120.400 0.019 0.000 2.137 362 D HA -0.199 4.441 4.640 0.000 0.000 0.189 362 D C 1.818 178.137 176.300 0.032 0.000 0.998 362 D CA 1.505 55.529 54.000 0.039 0.000 0.839 362 D CB -0.300 40.507 40.800 0.011 0.000 0.962 362 D HN 0.128 nan 8.370 nan 0.000 0.446 363 K N 0.492 120.897 120.400 0.008 0.000 2.103 363 K HA -0.075 4.245 4.320 0.000 0.000 0.207 363 K C 2.131 178.736 176.600 0.009 0.000 1.048 363 K CA 1.299 57.589 56.287 0.005 0.000 0.930 363 K CB -0.178 32.322 32.500 -0.001 0.000 0.716 363 K HN 0.098 nan 8.250 nan 0.000 0.444 364 A N 1.236 124.053 122.820 -0.005 0.000 1.969 364 A HA -0.110 4.210 4.320 0.000 0.000 0.218 364 A C 2.095 179.661 177.584 -0.031 0.000 1.169 364 A CA 1.202 53.227 52.037 -0.020 0.000 0.635 364 A CB -0.228 18.750 19.000 -0.037 0.000 0.810 364 A HN 0.142 nan 8.150 nan 0.000 0.445 365 R N -0.336 120.145 120.500 -0.032 0.000 2.080 365 R HA 0.172 4.512 4.340 0.000 0.000 0.222 365 R C 1.899 178.311 176.300 0.188 0.000 1.107 365 R CA 1.037 57.111 56.100 -0.042 0.000 0.980 365 R CB -0.295 29.877 30.300 -0.215 0.000 0.879 365 R HN 0.567 nan 8.270 nan 0.000 0.439 366 I N 0.457 121.125 120.570 0.162 0.000 2.335 366 I HA -0.293 3.877 4.170 0.000 0.000 0.251 366 I C 2.118 178.290 176.117 0.093 0.000 1.129 366 I CA 0.986 62.363 61.300 0.129 0.000 1.402 366 I CB -0.345 37.684 38.000 0.048 0.000 1.069 366 I HN 0.090 nan 8.210 nan 0.000 0.424 367 R N 1.375 121.913 120.500 0.064 0.000 2.088 367 R HA -0.209 4.131 4.340 0.000 0.000 0.232 367 R C 2.173 178.507 176.300 0.056 0.000 1.136 367 R CA 1.932 58.058 56.100 0.044 0.000 0.926 367 R CB -0.904 29.409 30.300 0.021 0.000 0.837 367 R HN 0.413 nan 8.270 nan 0.000 0.429 368 E N 0.518 120.751 120.200 0.056 0.000 2.048 368 E HA -0.223 4.127 4.350 0.000 0.000 0.202 368 E C 1.987 178.656 176.600 0.114 0.000 1.021 368 E CA 1.958 58.397 56.400 0.064 0.000 0.825 368 E CB -0.721 28.996 29.700 0.028 0.000 0.756 368 E HN 0.277 nan 8.360 nan 0.000 0.454 369 L N -0.341 120.999 121.223 0.194 0.000 1.963 369 L HA -0.118 4.222 4.340 0.000 0.000 0.220 369 L C 1.209 178.133 176.870 0.090 0.000 1.076 369 L CA 2.388 57.337 54.840 0.183 0.000 0.772 369 L CB -0.112 42.063 42.059 0.195 0.000 0.892 369 L HN 0.511 nan 8.230 nan 0.000 0.435 370 M N -0.876 118.766 119.600 0.069 0.000 2.294 370 M HA 0.450 4.931 4.480 0.000 0.000 0.280 370 M C -0.525 175.802 176.300 0.045 0.000 1.085 370 M CA 0.082 55.410 55.300 0.047 0.000 0.969 370 M CB 1.344 33.961 32.600 0.029 0.000 1.770 370 M HN 0.323 nan 8.290 nan 0.000 0.485 371 G N 3.464 112.290 108.800 0.044 0.000 3.276 371 G HA2 -0.183 3.777 3.960 0.000 0.000 0.679 371 G HA3 -0.183 3.777 3.960 0.000 0.000 0.679 371 G C -0.741 174.179 174.900 0.034 0.000 0.911 371 G CA 0.060 45.185 45.100 0.041 0.000 0.797 371 G HN 0.984 nan 8.290 nan 0.000 0.503 372 D N 2.266 122.683 120.400 0.029 0.000 2.845 372 D HA 0.231 4.871 4.640 0.000 0.000 0.235 372 D C 1.150 177.463 176.300 0.022 0.000 1.158 372 D CA 0.559 54.572 54.000 0.023 0.000 0.990 372 D CB 0.032 40.843 40.800 0.018 0.000 1.094 372 D HN 0.655 nan 8.370 nan 0.000 0.486 373 D N -1.272 119.143 120.400 0.025 0.000 2.519 373 D HA -0.077 4.563 4.640 0.000 0.000 0.114 373 D C 0.105 176.420 176.300 0.025 0.000 1.463 373 D CA -0.264 53.751 54.000 0.025 0.000 1.454 373 D CB 0.336 41.153 40.800 0.029 0.000 2.156 373 D HN 0.013 nan 8.370 nan 0.000 0.210 374 V N 2.135 122.069 119.914 0.033 0.000 2.488 374 V HA 0.421 4.541 4.120 0.000 0.000 0.277 374 V C 0.280 176.383 176.094 0.016 0.000 1.046 374 V CA 0.500 62.819 62.300 0.031 0.000 0.986 374 V CB 0.770 32.624 31.823 0.052 0.000 0.989 374 V HN 0.603 nan 8.190 nan 0.000 0.475 375 K N 5.743 126.147 120.400 0.006 0.000 2.598 375 K HA 0.139 4.459 4.320 0.000 0.000 0.185 375 K C -0.490 176.103 176.600 -0.013 0.000 1.458 375 K CA -0.256 56.021 56.287 -0.017 0.000 1.079 375 K CB -0.305 32.186 32.500 -0.015 0.000 1.253 375 K HN 0.569 nan 8.250 nan 0.000 0.592 376 M N 3.161 122.765 119.600 0.007 0.000 3.117 376 M HA 0.259 4.739 4.480 0.000 0.000 0.292 376 M C 0.287 176.604 176.300 0.028 0.000 1.357 376 M CA -0.778 54.531 55.300 0.016 0.000 1.463 376 M CB 0.336 32.947 32.600 0.020 0.000 1.105 376 M HN 0.237 nan 8.290 nan 0.000 0.553 377 L N -0.822 120.419 121.223 0.029 0.000 2.612 377 L HA 0.475 4.815 4.340 0.000 0.000 0.230 377 L C -0.302 176.611 176.870 0.072 0.000 1.140 377 L CA -0.322 54.554 54.840 0.060 0.000 0.896 377 L CB -1.070 41.037 42.059 0.080 0.000 1.065 377 L HN 0.429 nan 8.230 nan 0.000 0.447 378 D N 0.719 121.152 120.400 0.055 0.000 5.703 378 D HA -0.232 4.408 4.640 0.000 0.000 0.317 378 D C 0.583 176.926 176.300 0.072 0.000 2.508 378 D CA 1.534 55.566 54.000 0.054 0.000 1.333 378 D CB -0.161 40.668 40.800 0.049 0.000 1.145 378 D HN 0.612 nan 8.370 nan 0.000 1.293 379 E N -0.201 120.037 120.200 0.063 0.000 2.489 379 E HA 0.230 4.580 4.350 0.000 0.000 0.193 379 E C 1.098 177.739 176.600 0.069 0.000 1.057 379 E CA 0.403 56.845 56.400 0.071 0.000 0.866 379 E CB -0.080 29.652 29.700 0.053 0.000 0.916 379 E HN 0.451 nan 8.360 nan 0.000 0.500 380 G N 1.934 110.774 108.800 0.066 0.000 2.299 380 G HA2 -0.066 3.894 3.960 0.000 0.000 0.256 380 G HA3 -0.066 3.894 3.960 0.000 0.000 0.256 380 G C 0.206 175.133 174.900 0.045 0.000 1.259 380 G CA -0.316 44.814 45.100 0.050 0.000 0.943 380 G HN 0.128 nan 8.290 nan 0.000 0.479 381 N N 1.994 120.702 118.700 0.014 0.000 2.097 381 N HA -0.085 4.655 4.740 0.000 0.000 0.235 381 N C 2.375 177.858 175.510 -0.046 0.000 1.252 381 N CA 0.400 53.434 53.050 -0.027 0.000 0.944 381 N CB 0.009 38.479 38.487 -0.028 0.000 1.005 381 N HN 0.499 nan 8.380 nan 0.000 0.399 382 A N 1.361 124.148 122.820 -0.056 0.000 2.024 382 A HA -0.197 4.124 4.320 0.000 0.000 0.220 382 A C 2.156 179.728 177.584 -0.020 0.000 1.164 382 A CA 1.235 53.239 52.037 -0.054 0.000 0.643 382 A CB -0.685 18.285 19.000 -0.049 0.000 0.806 382 A HN 0.545 nan 8.150 nan 0.000 0.451 383 R N 0.108 120.605 120.500 -0.006 0.000 2.113 383 R HA -0.167 4.173 4.340 0.000 0.000 0.231 383 R C 1.795 178.107 176.300 0.021 0.000 1.129 383 R CA 2.199 58.304 56.100 0.008 0.000 0.915 383 R CB -1.711 28.597 30.300 0.012 0.000 0.837 383 R HN 0.280 nan 8.270 nan 0.000 0.430 384 V N 1.905 121.840 119.914 0.035 0.000 2.255 384 V HA -0.239 3.881 4.120 0.000 0.000 0.247 384 V C 2.721 178.852 176.094 0.062 0.000 1.051 384 V CA 1.840 64.174 62.300 0.057 0.000 1.018 384 V CB -0.868 31.003 31.823 0.081 0.000 0.641 384 V HN 0.207 nan 8.190 nan 0.000 0.445 385 L N -0.410 120.839 121.223 0.044 0.000 1.970 385 L HA -0.150 4.190 4.340 0.000 0.000 0.212 385 L C 2.286 179.164 176.870 0.014 0.000 1.071 385 L CA 1.972 56.829 54.840 0.027 0.000 0.751 385 L CB -1.100 40.912 42.059 -0.079 0.000 0.889 385 L HN 0.299 nan 8.230 nan 0.000 0.432 386 L N 0.458 121.674 121.223 -0.011 0.000 1.971 386 L HA -0.273 4.067 4.340 0.000 0.000 0.215 386 L C 2.737 179.616 176.870 0.016 0.000 1.072 386 L CA 2.730 57.564 54.840 -0.011 0.000 0.758 386 L CB -1.004 41.044 42.059 -0.018 0.000 0.889 386 L HN 0.581 nan 8.230 nan 0.000 0.433 387 K N -2.356 118.060 120.400 0.025 0.000 2.152 387 K HA -0.151 4.169 4.320 0.000 0.000 0.206 387 K C 1.660 178.303 176.600 0.071 0.000 1.048 387 K CA 1.897 58.206 56.287 0.035 0.000 0.933 387 K CB -0.888 31.629 32.500 0.028 0.000 0.721 387 K HN 0.337 nan 8.250 nan 0.000 0.447 388 T N 1.103 115.718 114.554 0.102 0.000 2.915 388 T HA -0.035 4.316 4.350 0.000 0.000 0.269 388 T C 1.943 176.786 174.700 0.238 0.000 1.071 388 T CA 1.039 63.256 62.100 0.195 0.000 1.132 388 T CB -0.063 68.907 68.868 0.171 0.000 0.878 388 T HN 0.056 nan 8.240 nan 0.000 0.479 389 V N 1.775 121.759 119.914 0.116 0.000 2.379 389 V HA -0.132 3.988 4.120 0.000 0.000 0.245 389 V C 2.184 178.339 176.094 0.102 0.000 1.044 389 V CA 1.698 64.046 62.300 0.082 0.000 1.036 389 V CB -0.524 31.305 31.823 0.010 0.000 0.664 389 V HN 0.390 nan 8.190 nan 0.000 0.453 390 D N -0.186 120.255 120.400 0.069 0.000 2.117 390 D HA -0.153 4.487 4.640 0.000 0.000 0.197 390 D C 2.181 178.505 176.300 0.040 0.000 0.987 390 D CA 1.146 55.167 54.000 0.037 0.000 0.829 390 D CB -0.200 40.609 40.800 0.015 0.000 0.961 390 D HN 0.464 nan 8.370 nan 0.000 0.460 391 E N -0.541 119.689 120.200 0.050 0.000 2.108 391 E HA -0.226 4.124 4.350 0.000 0.000 0.203 391 E C 1.260 177.757 176.600 -0.173 0.000 1.022 391 E CA 1.238 57.586 56.400 -0.087 0.000 0.823 391 E CB -0.150 29.451 29.700 -0.166 0.000 0.744 391 E HN 0.505 nan 8.360 nan 0.000 0.456 392 Y N -0.275 120.016 120.300 -0.015 0.000 2.457 392 Y HA 0.124 4.674 4.550 0.000 0.000 0.263 392 Y C 0.221 176.105 175.900 -0.025 0.000 1.164 392 Y CA -0.215 57.874 58.100 -0.018 0.000 1.274 392 Y CB 0.469 38.919 38.460 -0.017 0.000 1.097 392 Y HN -0.089 nan 8.280 nan 0.000 0.523 393 Q N -0.077 119.782 119.800 0.099 0.000 2.452 393 Q HA -0.202 4.138 4.340 0.000 0.000 0.318 393 Q C 0.150 176.168 176.000 0.030 0.000 1.386 393 Q CA 0.433 56.260 55.803 0.039 0.000 0.872 393 Q CB -1.373 27.374 28.738 0.014 0.000 1.151 393 Q HN 0.515 nan 8.270 nan 0.000 0.417 394 A N 0.140 122.980 122.820 0.034 0.000 2.407 394 A HA 0.229 4.549 4.320 0.000 0.000 0.248 394 A C 0.613 178.161 177.584 -0.061 0.000 1.082 394 A CA 0.367 52.396 52.037 -0.014 0.000 0.785 394 A CB 0.408 19.392 19.000 -0.026 0.000 1.020 394 A HN 0.359 nan 8.150 nan 0.000 0.489 395 D N -0.197 120.154 120.400 -0.082 0.000 2.262 395 D HA 0.210 4.850 4.640 0.000 0.000 0.212 395 D C 0.161 176.357 176.300 -0.172 0.000 0.964 395 D CA 0.946 54.873 54.000 -0.122 0.000 0.875 395 D CB 0.110 40.854 40.800 -0.094 0.000 0.996 395 D HN 0.587 nan 8.370 nan 0.000 0.497 396 I N 0.479 120.970 120.570 -0.132 0.000 2.865 396 I HA 0.292 4.462 4.170 0.000 0.000 0.302 396 I C -1.339 174.736 176.117 -0.070 0.000 1.140 396 I CA -1.276 59.950 61.300 -0.123 0.000 1.021 396 I CB 2.728 40.658 38.000 -0.117 0.000 1.233 396 I HN -0.152 nan 8.210 nan 0.000 0.427 397 L N 5.351 126.577 121.223 0.006 0.000 2.329 397 L HA 0.660 5.000 4.340 0.000 0.000 0.279 397 L C -1.391 175.573 176.870 0.158 0.000 1.014 397 L CA -0.414 54.470 54.840 0.072 0.000 0.814 397 L CB 1.699 43.804 42.059 0.077 0.000 1.257 397 L HN 0.635 nan 8.230 nan 0.000 0.424 398 I N 5.099 125.708 120.570 0.065 0.000 2.447 398 I HA 0.521 4.692 4.170 0.000 0.000 0.287 398 I C 0.249 176.418 176.117 0.087 0.000 1.023 398 I CA 0.031 61.313 61.300 -0.031 0.000 1.083 398 I CB 1.860 39.767 38.000 -0.155 0.000 1.245 398 I HN 0.847 nan 8.210 nan 0.000 0.434 399 A N 4.522 127.446 122.820 0.174 0.000 2.458 399 A HA 0.656 4.976 4.320 0.000 0.000 0.152 399 A C 0.479 178.196 177.584 0.221 0.000 1.790 399 A CA 0.350 52.526 52.037 0.232 0.000 1.327 399 A CB 0.229 19.367 19.000 0.230 0.000 1.572 399 A HN 1.171 nan 8.150 nan 0.000 0.416 400 G N -1.482 107.478 108.800 0.266 0.000 2.617 400 G HA2 0.399 4.360 3.960 0.000 0.000 0.686 400 G HA3 0.399 4.360 3.960 0.000 0.000 0.686 400 G C 0.941 176.028 174.900 0.311 0.000 1.214 400 G CA 0.224 45.462 45.100 0.230 0.000 0.796 400 G HN 1.481 nan 8.290 nan 0.000 0.654 401 G N 0.121 109.070 108.800 0.248 0.000 2.517 401 G HA2 -0.242 3.718 3.960 0.000 0.000 0.222 401 G HA3 -0.242 3.718 3.960 0.000 0.000 0.222 401 G C 1.647 176.634 174.900 0.146 0.000 1.109 401 G CA 1.802 47.043 45.100 0.234 0.000 0.746 401 G HN 0.875 nan 8.290 nan 0.000 0.576 402 R N 0.449 121.008 120.500 0.099 0.000 2.080 402 R HA -0.098 4.242 4.340 0.000 0.000 0.236 402 R C 1.597 177.881 176.300 -0.028 0.000 1.137 402 R CA 1.689 57.815 56.100 0.043 0.000 0.943 402 R CB -0.175 30.142 30.300 0.029 0.000 0.846 402 R HN 0.376 nan 8.270 nan 0.000 0.431 403 N N -0.083 118.559 118.700 -0.097 0.000 2.362 403 N HA -0.024 4.716 4.740 0.000 0.000 0.204 403 N C 1.011 176.175 175.510 -0.577 0.000 1.166 403 N CA 0.244 53.138 53.050 -0.260 0.000 0.831 403 N CB 0.094 38.412 38.487 -0.282 0.000 1.008 403 N HN 0.313 nan 8.380 nan 0.000 0.472 404 M N -0.600 118.635 119.600 -0.608 0.000 2.098 404 M HA -0.092 4.388 4.480 0.000 0.000 0.262 404 M C 1.004 176.834 176.300 -0.783 0.000 1.072 404 M CA 1.598 56.157 55.300 -1.235 0.000 1.133 404 M CB -0.062 32.253 32.600 -0.474 0.000 1.344 404 M HN 0.046 nan 8.290 nan 0.000 0.414 405 Y N 0.445 120.564 120.300 -0.301 0.000 2.439 405 Y HA -0.121 4.429 4.550 0.000 0.000 0.292 405 Y C 2.872 178.675 175.900 -0.162 0.000 1.130 405 Y CA 1.740 59.737 58.100 -0.172 0.000 1.254 405 Y CB -0.839 37.564 38.460 -0.094 0.000 1.000 405 Y HN 0.497 nan 8.280 nan 0.000 0.554 406 T N -2.314 112.185 114.554 -0.093 0.000 2.821 406 T HA -0.159 4.191 4.350 0.000 0.000 0.267 406 T C 2.137 176.754 174.700 -0.138 0.000 1.046 406 T CA 1.090 63.129 62.100 -0.102 0.000 1.139 406 T CB -0.462 68.329 68.868 -0.128 0.000 0.871 406 T HN 0.256 nan 8.240 nan 0.000 0.454 407 A N 1.272 123.932 122.820 -0.266 0.000 1.873 407 A HA 0.217 4.537 4.320 0.000 0.000 0.215 407 A C 2.333 179.860 177.584 -0.095 0.000 1.186 407 A CA 1.304 53.204 52.037 -0.228 0.000 0.616 407 A CB -0.976 17.790 19.000 -0.390 0.000 0.823 407 A HN 0.449 nan 8.150 nan 0.000 0.442 408 L N 0.006 121.172 121.223 -0.095 0.000 1.976 408 L HA -0.155 4.185 4.340 0.000 0.000 0.209 408 L C 2.414 179.361 176.870 0.128 0.000 1.071 408 L CA 1.924 56.818 54.840 0.090 0.000 0.746 408 L CB -0.363 41.675 42.059 -0.034 0.000 0.890 408 L HN 0.221 nan 8.230 nan 0.000 0.432 409 K N -0.610 119.835 120.400 0.076 0.000 2.148 409 K HA -0.005 4.315 4.320 0.000 0.000 0.204 409 K C 1.612 178.248 176.600 0.059 0.000 1.050 409 K CA 1.139 57.475 56.287 0.081 0.000 0.942 409 K CB -0.758 31.789 32.500 0.077 0.000 0.724 409 K HN 0.425 nan 8.250 nan 0.000 0.446 410 G N 1.565 110.382 108.800 0.028 0.000 3.262 410 G HA2 -0.089 3.871 3.960 0.000 0.000 0.222 410 G HA3 -0.089 3.871 3.960 0.000 0.000 0.222 410 G C -0.075 174.841 174.900 0.027 0.000 1.269 410 G CA -0.358 44.750 45.100 0.013 0.000 1.032 410 G HN 0.184 nan 8.290 nan 0.000 0.502 411 R N -1.859 118.700 120.500 0.098 0.000 3.358 411 R HA -0.173 4.167 4.340 0.000 0.000 0.248 411 R C -0.321 175.974 176.300 -0.009 0.000 0.981 411 R CA 0.621 56.827 56.100 0.176 0.000 0.662 411 R CB -2.329 28.060 30.300 0.148 0.000 1.037 411 R HN 0.258 nan 8.270 nan 0.000 0.460 412 V N 0.068 119.899 119.914 -0.138 0.000 2.495 412 V HA 0.420 4.540 4.120 0.000 0.000 0.298 412 V C -1.887 173.784 176.094 -0.704 0.000 1.031 412 V CA -2.371 59.676 62.300 -0.423 0.000 0.871 412 V CB 2.291 33.988 31.823 -0.211 0.000 0.988 412 V HN -0.055 nan 8.190 nan 0.000 0.432 413 P HA 0.116 nan 4.420 nan 0.000 0.267 413 P C -1.048 176.239 177.300 -0.021 0.000 1.201 413 P CA 0.466 63.151 63.100 -0.692 0.000 0.775 413 P CB 0.315 31.642 31.700 -0.621 0.000 0.854 414 F N 2.480 122.434 119.950 0.007 0.000 2.626 414 F HA 0.690 5.217 4.527 0.000 0.000 0.311 414 F C -1.591 174.193 175.800 -0.028 0.000 1.088 414 F CA -1.095 56.890 58.000 -0.024 0.000 0.949 414 F CB 1.535 40.531 39.000 -0.007 0.000 1.322 414 F HN 0.085 nan 8.300 nan 0.000 0.461 415 L N 4.618 125.248 121.223 -0.988 0.000 2.620 415 L HA 0.276 4.616 4.340 0.000 0.000 0.261 415 L C -1.329 174.945 176.870 -0.994 0.000 0.978 415 L CA -0.625 53.734 54.840 -0.801 0.000 0.897 415 L CB 0.927 42.694 42.059 -0.487 0.000 1.207 415 L HN 0.584 nan 8.230 nan 0.000 0.425 416 D N 4.161 124.064 120.400 -0.828 0.000 2.583 416 D HA -0.022 4.618 4.640 0.000 0.000 0.232 416 D C 0.308 176.525 176.300 -0.138 0.000 1.128 416 D CA 0.260 54.029 54.000 -0.385 0.000 0.859 416 D CB 1.007 41.825 40.800 0.029 0.000 1.169 416 D HN 0.296 nan 8.370 nan 0.000 0.481 417 I N 4.844 125.374 120.570 -0.067 0.000 2.320 417 I HA 0.093 4.263 4.170 0.000 0.000 0.283 417 I C 0.091 176.256 176.117 0.080 0.000 1.086 417 I CA -0.049 61.249 61.300 -0.004 0.000 1.539 417 I CB -1.311 36.665 38.000 -0.040 0.000 1.504 417 I HN 0.155 nan 8.210 nan 0.000 0.661 418 N N 2.298 121.096 118.700 0.164 0.000 2.461 418 N HA 0.124 4.864 4.740 0.000 0.000 0.284 418 N C 0.740 176.369 175.510 0.199 0.000 1.049 418 N CA -0.342 52.801 53.050 0.156 0.000 0.889 418 N CB 2.184 40.737 38.487 0.111 0.000 1.365 418 N HN 0.172 nan 8.380 nan 0.000 0.499 419 Q N 1.420 121.330 119.800 0.184 0.000 2.364 419 Q HA -0.133 4.207 4.340 0.000 0.000 0.207 419 Q C 1.670 177.695 176.000 0.042 0.000 0.970 419 Q CA 1.343 57.244 55.803 0.164 0.000 0.888 419 Q CB 0.091 29.010 28.738 0.302 0.000 0.951 419 Q HN 0.732 nan 8.270 nan 0.000 0.469 420 E N -0.576 119.639 120.200 0.025 0.000 2.160 420 E HA -0.213 4.137 4.350 0.000 0.000 0.195 420 E C 0.886 177.418 176.600 -0.113 0.000 0.991 420 E CA 0.437 56.816 56.400 -0.035 0.000 0.810 420 E CB 0.016 29.699 29.700 -0.029 0.000 0.742 420 E HN 0.120 nan 8.360 nan 0.000 0.466 421 R N 0.577 120.981 120.500 -0.160 0.000 2.915 421 R HA 0.001 4.341 4.340 0.000 0.000 0.148 421 R C 1.428 177.399 176.300 -0.548 0.000 0.743 421 R CA 0.894 56.771 56.100 -0.372 0.000 1.502 421 R CB -0.209 29.834 30.300 -0.428 0.000 0.627 421 R HN 0.170 nan 8.270 nan 0.000 0.563 422 E N -0.633 118.980 120.200 -0.977 0.000 2.526 422 E HA 0.123 4.474 4.350 0.000 0.000 0.208 422 E C -0.945 175.280 176.600 -0.625 0.000 0.997 422 E CA -0.135 55.858 56.400 -0.679 0.000 0.961 422 E CB 0.260 29.670 29.700 -0.483 0.000 1.030 422 E HN 0.308 nan 8.360 nan 0.000 0.483 423 F N -2.202 117.582 119.950 -0.276 0.000 2.507 423 F HA 0.771 5.298 4.527 0.000 0.000 0.325 423 F C 0.972 176.328 175.800 -0.741 0.000 1.116 423 F CA -0.679 57.046 58.000 -0.458 0.000 0.930 423 F CB 1.899 40.603 39.000 -0.494 0.000 1.146 423 F HN -0.102 nan 8.300 nan 0.000 0.447 424 G N 1.298 109.872 108.800 -0.377 0.000 2.672 424 G HA2 -0.218 3.742 3.960 0.000 0.000 0.197 424 G HA3 -0.218 3.742 3.960 0.000 0.000 0.197 424 G C -0.021 174.931 174.900 0.086 0.000 0.995 424 G CA -0.479 44.547 45.100 -0.124 0.000 0.754 424 G HN 0.576 nan 8.290 nan 0.000 0.505 425 Y N 1.862 122.336 120.300 0.289 0.000 2.502 425 Y HA 0.681 5.231 4.550 0.000 0.000 0.295 425 Y C 1.651 177.734 175.900 0.306 0.000 1.193 425 Y CA -0.191 58.071 58.100 0.269 0.000 1.295 425 Y CB -0.414 38.198 38.460 0.254 0.000 1.059 425 Y HN 0.517 nan 8.280 nan 0.000 0.514 426 A N -0.571 122.460 122.820 0.352 0.000 2.284 426 A HA 0.799 5.119 4.320 0.000 0.000 0.317 426 A C 1.017 178.651 177.584 0.084 0.000 1.120 426 A CA -0.080 52.044 52.037 0.144 0.000 0.900 426 A CB 0.005 18.945 19.000 -0.100 0.000 1.319 426 A HN 0.507 nan 8.150 nan 0.000 0.494 427 G N -1.459 107.345 108.800 0.007 0.000 2.692 427 G HA2 -0.245 3.715 3.960 0.000 0.000 0.248 427 G HA3 -0.245 3.715 3.960 0.000 0.000 0.248 427 G C 0.335 175.144 174.900 -0.151 0.000 1.340 427 G CA 0.839 45.878 45.100 -0.100 0.000 0.896 427 G HN 1.036 nan 8.290 nan 0.000 0.570 428 Y N 0.151 120.465 120.300 0.024 0.000 2.181 428 Y HA -0.018 4.532 4.550 0.000 0.000 0.288 428 Y C 2.857 178.713 175.900 -0.073 0.000 1.146 428 Y CA 2.086 60.182 58.100 -0.006 0.000 1.164 428 Y CB -0.108 38.349 38.460 -0.003 0.000 0.982 428 Y HN 0.504 nan 8.280 nan 0.000 0.515 429 D N -0.809 119.562 120.400 -0.048 0.000 2.347 429 D HA -0.029 4.611 4.640 0.000 0.000 0.213 429 D C 2.263 178.404 176.300 -0.265 0.000 0.985 429 D CA 0.918 54.783 54.000 -0.224 0.000 0.879 429 D CB -0.227 40.323 40.800 -0.416 0.000 0.919 429 D HN 0.460 nan 8.370 nan 0.000 0.526 430 G N 1.670 110.367 108.800 -0.172 0.000 2.459 430 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 430 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 430 G C 1.651 176.616 174.900 0.110 0.000 1.183 430 G CA 0.421 45.565 45.100 0.075 0.000 0.776 430 G HN 0.169 nan 8.290 nan 0.000 0.552 431 M N 0.181 119.817 119.600 0.060 0.000 2.267 431 M HA -0.024 4.456 4.480 0.000 0.000 0.263 431 M C 2.400 178.655 176.300 -0.075 0.000 1.063 431 M CA 0.735 56.041 55.300 0.011 0.000 1.090 431 M CB -0.476 32.128 32.600 0.007 0.000 1.392 431 M HN 0.101 nan 8.290 nan 0.000 0.422 432 L N 0.709 121.883 121.223 -0.081 0.000 2.129 432 L HA -0.202 4.138 4.340 0.000 0.000 0.212 432 L C 2.584 179.327 176.870 -0.211 0.000 1.087 432 L CA 1.886 56.626 54.840 -0.167 0.000 0.757 432 L CB -1.190 40.812 42.059 -0.096 0.000 0.896 432 L HN 0.486 nan 8.230 nan 0.000 0.434 433 E N -0.684 119.482 120.200 -0.056 0.000 2.460 433 E HA -0.096 4.254 4.350 0.000 0.000 0.200 433 E C 2.117 178.744 176.600 0.045 0.000 1.011 433 E CA -0.026 56.366 56.400 -0.013 0.000 0.912 433 E CB -0.322 29.436 29.700 0.097 0.000 0.953 433 E HN 0.262 nan 8.360 nan 0.000 0.494 434 L N 1.408 122.667 121.223 0.061 0.000 1.989 434 L HA -0.141 4.199 4.340 0.000 0.000 0.211 434 L C 2.353 179.084 176.870 -0.232 0.000 1.071 434 L CA 1.574 56.324 54.840 -0.149 0.000 0.749 434 L CB -0.818 41.099 42.059 -0.237 0.000 0.890 434 L HN -0.010 nan 8.230 nan 0.000 0.431 435 V N -0.095 119.655 119.914 -0.273 0.000 2.255 435 V HA -0.357 3.763 4.120 0.000 0.000 0.247 435 V C 2.741 178.617 176.094 -0.363 0.000 1.051 435 V CA 2.289 64.387 62.300 -0.336 0.000 1.018 435 V CB -0.658 30.862 31.823 -0.505 0.000 0.641 435 V HN 0.456 nan 8.190 nan 0.000 0.445 436 R N -0.268 119.920 120.500 -0.521 0.000 2.094 436 R HA -0.210 4.130 4.340 0.000 0.000 0.239 436 R C 2.453 178.700 176.300 -0.088 0.000 1.137 436 R CA 1.804 57.712 56.100 -0.321 0.000 0.943 436 R CB -0.496 29.668 30.300 -0.227 0.000 0.850 436 R HN 0.497 nan 8.270 nan 0.000 0.433 437 Q N 0.430 120.170 119.800 -0.100 0.000 2.181 437 Q HA -0.156 4.184 4.340 0.000 0.000 0.205 437 Q C 2.239 178.169 176.000 -0.117 0.000 0.980 437 Q CA 1.385 57.120 55.803 -0.114 0.000 0.862 437 Q CB -0.273 28.341 28.738 -0.205 0.000 0.905 437 Q HN 0.386 nan 8.270 nan 0.000 0.429 438 L N -0.459 120.687 121.223 -0.129 0.000 1.988 438 L HA -0.215 4.125 4.340 0.000 0.000 0.207 438 L C 2.731 179.603 176.870 0.004 0.000 1.071 438 L CA 1.364 56.147 54.840 -0.094 0.000 0.744 438 L CB -0.760 41.231 42.059 -0.113 0.000 0.893 438 L HN 0.190 nan 8.230 nan 0.000 0.433 439 C N 0.174 119.511 119.300 0.062 0.000 2.398 439 C HA -0.202 4.258 4.460 0.000 0.000 0.276 439 C C 2.734 177.803 174.990 0.130 0.000 1.222 439 C CA 0.567 59.668 59.018 0.139 0.000 1.746 439 C CB -1.143 26.766 27.740 0.282 0.000 2.039 439 C HN 0.674 nan 8.230 nan 0.000 0.470 440 I N 3.094 123.731 120.570 0.111 0.000 2.118 440 I HA -0.238 3.932 4.170 0.000 0.000 0.241 440 I C 2.453 178.643 176.117 0.121 0.000 1.070 440 I CA 2.899 64.262 61.300 0.104 0.000 1.327 440 I CB -1.556 36.491 38.000 0.078 0.000 1.034 440 I HN 0.437 nan 8.210 nan 0.000 0.405 441 T N 1.847 116.482 114.554 0.136 0.000 2.639 441 T HA -0.105 4.245 4.350 0.000 0.000 0.261 441 T C 1.652 176.614 174.700 0.438 0.000 1.053 441 T CA 1.607 63.880 62.100 0.289 0.000 1.158 441 T CB -1.252 67.779 68.868 0.273 0.000 0.863 441 T HN 0.498 nan 8.240 nan 0.000 0.413 442 L N 0.439 121.790 121.223 0.214 0.000 2.675 442 L HA 0.466 4.806 4.340 0.000 0.000 0.239 442 L C 0.978 177.937 176.870 0.149 0.000 1.151 442 L CA 0.427 55.341 54.840 0.124 0.000 0.905 442 L CB -1.298 40.752 42.059 -0.014 0.000 1.057 442 L HN 0.343 nan 8.230 nan 0.000 0.435 443 E N -1.168 119.150 120.200 0.197 0.000 2.758 443 E HA 0.176 4.526 4.350 0.000 0.000 0.215 443 E C -0.440 176.264 176.600 0.173 0.000 0.985 443 E CA -0.288 56.205 56.400 0.155 0.000 1.102 443 E CB 0.484 30.250 29.700 0.110 0.000 1.042 443 E HN 0.437 nan 8.360 nan 0.000 0.480 444 C N 1.915 121.373 119.300 0.264 0.000 2.499 444 C HA 0.247 4.707 4.460 0.000 0.000 0.386 444 C C -1.357 173.695 174.990 0.104 0.000 1.293 444 C CA -1.788 57.297 59.018 0.111 0.000 1.884 444 C CB 0.326 28.032 27.740 -0.057 0.000 2.509 444 C HN 0.193 nan 8.230 nan 0.000 0.566 445 P HA -0.056 nan 4.420 nan 0.000 0.234 445 P C 1.264 178.552 177.300 -0.021 0.000 1.167 445 P CA 0.815 63.932 63.100 0.030 0.000 0.763 445 P CB 0.030 31.736 31.700 0.010 0.000 0.835 446 V N -2.567 117.257 119.914 -0.149 0.000 2.667 446 V HA -0.145 3.975 4.120 0.000 0.000 0.252 446 V C 1.869 177.863 176.094 -0.167 0.000 1.065 446 V CA 1.228 63.390 62.300 -0.230 0.000 1.083 446 V CB -1.274 30.310 31.823 -0.397 0.000 0.692 446 V HN 0.194 nan 8.190 nan 0.000 0.468 447 W N 0.685 121.992 121.300 0.011 0.000 2.355 447 W HA -0.180 4.480 4.660 0.000 0.000 0.309 447 W C 2.552 179.076 176.519 0.008 0.000 1.206 447 W CA 1.288 58.639 57.345 0.010 0.000 1.284 447 W CB -0.190 29.276 29.460 0.010 0.000 1.145 447 W HN 0.208 nan 8.180 nan 0.000 0.502 448 E N 0.719 121.062 120.200 0.237 0.000 2.265 448 E HA -0.172 4.178 4.350 0.000 0.000 0.196 448 E C 1.969 178.624 176.600 0.091 0.000 0.996 448 E CA 1.397 57.878 56.400 0.135 0.000 0.832 448 E CB -0.210 29.547 29.700 0.095 0.000 0.756 448 E HN 0.142 nan 8.360 nan 0.000 0.491 449 A N 0.377 123.238 122.820 0.068 0.000 2.238 449 A HA 0.227 4.547 4.320 0.000 0.000 0.208 449 A C 0.616 178.221 177.584 0.036 0.000 1.177 449 A CA 0.563 52.619 52.037 0.032 0.000 0.804 449 A CB -0.239 18.761 19.000 -0.001 0.000 0.823 449 A HN 0.208 nan 8.150 nan 0.000 0.482 450 V N 0.000 119.957 119.914 0.072 0.000 2.409 450 V HA 0.000 4.120 4.120 0.000 0.000 0.244 450 V CA 0.000 62.346 62.300 0.076 0.000 1.235 450 V CB 0.000 31.866 31.823 0.071 0.000 1.184 450 V HN 0.000 nan 8.190 nan 0.000 0.556