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 3cos_1_C DATA FIRST_RESID 2 DATA SEQUENCE GTKGKVIKCK AAIAWEAGKP LCIEEVEVAP PKAHEVRIQI IATSLCHTDA DATA SEQUENCE TVIDSKFEGL AFPVIVGHEA AGIVESIGPG VTNVKPGDKV IPLYAPLCRK DATA SEQUENCE CKFCLSPLTN LCGKISNLKS PASDQQLMED KTSRFTCKGK PVYHFFGTST DATA SEQUENCE FSQYTVVSDI NLAKIDDDAN LERVCLLGCG FSTGYGAAIN NAKVTPGSTC DATA SEQUENCE AVFGLGGVGL SAVMGCKAAG ASRIIGIDIN SEKFVKAKAL GATDCLNPRD DATA SEQUENCE LHKPIQEVII ELTKGGVDFA LDCAGGSETM KAALDCTTAG WGSCTFIGVA DATA SEQUENCE AGSKGLTVFP EELIIGRTIN GTFFGGWKSV DSIPKLVTDY KNKKFNLDAL DATA SEQUENCE VTHTLPFDKI SEAFDLMNQG KSIRTILIF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.880 174.900 -0.033 0.000 0.946 2 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 3 T N -2.094 112.433 114.554 -0.044 0.000 3.069 3 T HA 0.242 4.592 4.350 -0.000 0.000 0.252 3 T C 0.894 175.556 174.700 -0.063 0.000 1.053 3 T CA 0.145 62.201 62.100 -0.073 0.000 0.964 3 T CB 0.115 68.907 68.868 -0.127 0.000 1.005 3 T HN 0.506 nan 8.240 nan 0.000 0.532 4 K N 1.537 121.913 120.400 -0.040 0.000 2.447 4 K HA 0.307 4.627 4.320 -0.000 0.000 0.281 4 K C 1.346 177.925 176.600 -0.034 0.000 1.031 4 K CA 1.006 57.273 56.287 -0.032 0.000 1.019 4 K CB -0.407 32.080 32.500 -0.021 0.000 0.918 4 K HN 0.433 nan 8.250 nan 0.000 0.476 5 G N 3.247 112.025 108.800 -0.036 0.000 2.184 5 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.264 5 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.264 5 G C -0.321 174.556 174.900 -0.038 0.000 0.975 5 G CA 0.260 45.339 45.100 -0.034 0.000 0.642 5 G HN 0.559 nan 8.290 nan 0.000 0.536 6 K N 0.337 120.707 120.400 -0.049 0.000 2.156 6 K HA 0.636 4.956 4.320 -0.000 0.000 0.250 6 K C 0.418 176.977 176.600 -0.068 0.000 0.955 6 K CA -0.879 55.376 56.287 -0.053 0.000 0.855 6 K CB 2.443 34.909 32.500 -0.057 0.000 1.101 6 K HN 0.076 nan 8.250 nan 0.000 0.434 7 V N 3.242 123.122 119.914 -0.057 0.000 2.585 7 V HA 0.072 4.192 4.120 -0.000 0.000 0.296 7 V C 0.702 176.743 176.094 -0.088 0.000 1.035 7 V CA 0.024 62.288 62.300 -0.060 0.000 1.084 7 V CB 0.064 31.867 31.823 -0.033 0.000 0.953 7 V HN 0.529 nan 8.190 nan 0.000 0.483 8 I N 5.482 125.979 120.570 -0.122 0.000 2.359 8 I HA 0.358 4.528 4.170 -0.000 0.000 0.294 8 I C 0.273 176.331 176.117 -0.097 0.000 0.987 8 I CA -0.456 60.730 61.300 -0.190 0.000 1.225 8 I CB 1.260 39.007 38.000 -0.422 0.000 1.366 8 I HN 0.543 nan 8.210 nan 0.000 0.466 9 K N 6.091 126.449 120.400 -0.069 0.000 2.211 9 K HA 0.591 4.911 4.320 -0.000 0.000 0.275 9 K C -0.785 175.825 176.600 0.016 0.000 1.024 9 K CA -0.456 55.829 56.287 -0.004 0.000 0.887 9 K CB 1.339 33.844 32.500 0.009 0.000 1.084 9 K HN 0.781 nan 8.250 nan 0.000 0.463 10 C N -1.023 118.318 119.300 0.068 0.000 3.314 10 C HA 0.804 5.264 4.460 -0.000 0.000 0.344 10 C C -0.521 174.540 174.990 0.118 0.000 1.461 10 C CA -1.200 57.884 59.018 0.110 0.000 1.249 10 C CB 0.543 28.394 27.740 0.185 0.000 1.632 10 C HN 0.767 nan 8.230 nan 0.000 0.452 11 K N -0.174 120.310 120.400 0.140 0.000 2.174 11 K HA 0.902 5.222 4.320 -0.000 0.000 0.275 11 K C -0.141 176.570 176.600 0.185 0.000 1.015 11 K CA 0.285 56.683 56.287 0.185 0.000 0.933 11 K CB 0.807 33.464 32.500 0.262 0.000 1.025 11 K HN 2.406 nan 8.250 nan 0.000 0.463 12 A N 0.162 123.103 122.820 0.203 0.000 2.539 12 A HA 0.823 5.143 4.320 -0.000 0.000 0.296 12 A C -0.602 177.151 177.584 0.283 0.000 1.073 12 A CA -0.227 51.939 52.037 0.215 0.000 0.700 12 A CB 1.476 20.466 19.000 -0.016 0.000 1.296 12 A HN 1.820 nan 8.150 nan 0.000 0.405 13 A N 1.479 124.533 122.820 0.390 0.000 2.269 13 A HA 0.660 4.980 4.320 -0.000 0.000 0.302 13 A C -0.409 177.204 177.584 0.049 0.000 1.266 13 A CA -0.155 51.995 52.037 0.188 0.000 0.894 13 A CB -0.350 18.721 19.000 0.118 0.000 1.147 13 A HN 0.665 nan 8.150 nan 0.000 0.537 14 I N 2.243 122.749 120.570 -0.107 0.000 2.377 14 I HA 0.452 4.622 4.170 -0.000 0.000 0.293 14 I C 0.614 176.533 176.117 -0.331 0.000 0.987 14 I CA -0.480 60.613 61.300 -0.345 0.000 1.185 14 I CB 2.022 39.577 38.000 -0.742 0.000 1.341 14 I HN 0.672 nan 8.210 nan 0.000 0.455 15 A N 5.661 128.346 122.820 -0.226 0.000 2.316 15 A HA 0.237 4.557 4.320 -0.000 0.000 0.311 15 A C 0.094 177.680 177.584 0.003 0.000 1.339 15 A CA -0.386 51.626 52.037 -0.040 0.000 0.960 15 A CB -0.157 18.931 19.000 0.146 0.000 1.152 15 A HN 0.932 nan 8.150 nan 0.000 0.547 16 W N 1.443 122.810 121.300 0.111 0.000 2.476 16 W HA 0.122 4.782 4.660 -0.000 0.000 0.281 16 W C 1.146 177.671 176.519 0.011 0.000 1.230 16 W CA 1.110 58.511 57.345 0.092 0.000 1.287 16 W CB 0.375 29.848 29.460 0.021 0.000 1.108 16 W HN 0.808 nan 8.180 nan 0.000 0.567 17 E N -1.256 118.928 120.200 -0.026 0.000 2.437 17 E HA 0.606 4.956 4.350 -0.000 0.000 0.280 17 E C -1.034 175.045 176.600 -0.867 0.000 1.044 17 E CA -1.220 54.816 56.400 -0.607 0.000 0.826 17 E CB 0.913 30.454 29.700 -0.265 0.000 1.358 17 E HN -0.184 nan 8.360 nan 0.000 0.459 18 A N 0.327 122.440 122.820 -1.179 0.000 2.462 18 A HA 0.503 4.823 4.320 -0.000 0.000 0.243 18 A C 1.260 178.713 177.584 -0.218 0.000 1.076 18 A CA 0.686 52.407 52.037 -0.527 0.000 0.773 18 A CB -0.693 18.142 19.000 -0.276 0.000 1.010 18 A HN 1.642 nan 8.150 nan 0.000 0.493 19 G N 0.844 109.589 108.800 -0.091 0.000 2.148 19 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.254 19 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.254 19 G C 0.083 174.941 174.900 -0.070 0.000 0.981 19 G CA 0.657 45.722 45.100 -0.058 0.000 0.670 19 G HN 0.742 nan 8.290 nan 0.000 0.528 20 K N 0.420 120.769 120.400 -0.085 0.000 2.328 20 K HA 0.594 4.914 4.320 -0.000 0.000 0.246 20 K C -2.229 174.307 176.600 -0.108 0.000 0.955 20 K CA -1.867 54.374 56.287 -0.076 0.000 0.817 20 K CB 1.877 34.349 32.500 -0.048 0.000 1.208 20 K HN 0.093 nan 8.250 nan 0.000 0.432 21 P HA 0.145 nan 4.420 nan 0.000 0.270 21 P C 0.005 177.204 177.300 -0.169 0.000 1.223 21 P CA -0.303 62.677 63.100 -0.201 0.000 0.785 21 P CB 0.524 32.127 31.700 -0.161 0.000 0.923 22 L N 0.799 121.858 121.223 -0.275 0.000 2.467 22 L HA 0.158 4.498 4.340 -0.000 0.000 0.270 22 L C 0.219 177.039 176.870 -0.085 0.000 1.205 22 L CA -0.076 54.655 54.840 -0.181 0.000 0.828 22 L CB 0.200 42.109 42.059 -0.250 0.000 1.101 22 L HN 0.401 nan 8.230 nan 0.000 0.479 23 C N 3.276 122.580 119.300 0.005 0.000 2.369 23 C HA 0.440 4.900 4.460 -0.000 0.000 0.322 23 C C 0.260 175.300 174.990 0.084 0.000 1.258 23 C CA -0.997 58.074 59.018 0.089 0.000 1.487 23 C CB 0.926 28.842 27.740 0.292 0.000 2.165 23 C HN 0.419 nan 8.230 nan 0.000 0.483 24 I N 4.337 124.944 120.570 0.062 0.000 2.517 24 I HA 0.217 4.387 4.170 -0.000 0.000 0.285 24 I C 0.457 176.660 176.117 0.144 0.000 1.106 24 I CA 1.088 62.449 61.300 0.101 0.000 1.402 24 I CB -0.089 37.956 38.000 0.076 0.000 1.399 24 I HN 0.660 nan 8.210 nan 0.000 0.535 25 E N 4.899 125.195 120.200 0.161 0.000 2.369 25 E HA 0.323 4.673 4.350 -0.000 0.000 0.270 25 E C -0.756 175.931 176.600 0.146 0.000 0.909 25 E CA -0.838 55.668 56.400 0.176 0.000 0.775 25 E CB 2.253 32.094 29.700 0.234 0.000 1.270 25 E HN 0.469 nan 8.360 nan 0.000 0.445 26 E N 1.442 121.723 120.200 0.135 0.000 2.229 26 E HA 0.331 4.681 4.350 -0.000 0.000 0.283 26 E C -0.557 176.110 176.600 0.111 0.000 1.030 26 E CA -0.509 55.960 56.400 0.114 0.000 0.836 26 E CB 0.956 30.713 29.700 0.096 0.000 1.068 26 E HN 0.320 nan 8.360 nan 0.000 0.401 27 V N 0.938 120.912 119.914 0.100 0.000 2.960 27 V HA 0.554 4.674 4.120 -0.000 0.000 0.315 27 V C -0.614 175.546 176.094 0.111 0.000 1.087 27 V CA -0.960 61.402 62.300 0.104 0.000 0.982 27 V CB 1.850 33.719 31.823 0.075 0.000 1.039 27 V HN 0.670 nan 8.190 nan 0.000 0.437 28 E N 1.415 121.687 120.200 0.119 0.000 2.134 28 E HA 0.580 4.930 4.350 -0.000 0.000 0.278 28 E C -1.311 175.361 176.600 0.121 0.000 0.959 28 E CA -0.679 55.774 56.400 0.089 0.000 0.783 28 E CB 2.202 31.938 29.700 0.059 0.000 1.095 28 E HN 0.630 nan 8.360 nan 0.000 0.399 29 V N 2.828 122.788 119.914 0.077 0.000 2.347 29 V HA 0.364 4.484 4.120 -0.000 0.000 0.280 29 V C 0.399 176.460 176.094 -0.055 0.000 1.021 29 V CA -0.749 61.565 62.300 0.022 0.000 0.847 29 V CB 1.001 32.871 31.823 0.078 0.000 0.990 29 V HN 0.770 nan 8.190 nan 0.000 0.444 30 A N 7.955 130.723 122.820 -0.086 0.000 2.386 30 A HA 0.660 4.980 4.320 -0.000 0.000 0.248 30 A C -2.243 175.296 177.584 -0.075 0.000 1.082 30 A CA -1.098 50.897 52.037 -0.070 0.000 0.789 30 A CB -0.142 18.820 19.000 -0.063 0.000 1.025 30 A HN 0.657 nan 8.150 nan 0.000 0.490 31 P HA 0.216 nan 4.420 nan 0.000 0.270 31 P C -2.558 174.714 177.300 -0.047 0.000 1.223 31 P CA -1.018 62.051 63.100 -0.051 0.000 0.785 31 P CB -0.274 31.400 31.700 -0.043 0.000 0.923 32 P HA 0.145 nan 4.420 nan 0.000 0.276 32 P C -0.327 176.953 177.300 -0.033 0.000 1.230 32 P CA 0.166 63.245 63.100 -0.034 0.000 0.776 32 P CB 0.939 32.624 31.700 -0.024 0.000 0.888 33 K N 1.472 121.855 120.400 -0.029 0.000 2.646 33 K HA 0.551 4.870 4.320 -0.000 0.000 0.270 33 K C 0.445 177.031 176.600 -0.023 0.000 1.026 33 K CA -0.847 55.426 56.287 -0.023 0.000 1.043 33 K CB 0.230 32.721 32.500 -0.015 0.000 1.383 33 K HN 0.473 nan 8.250 nan 0.000 0.513 34 A N 1.481 124.292 122.820 -0.016 0.000 2.567 34 A HA -0.060 4.259 4.320 -0.000 0.000 0.240 34 A C -0.085 177.521 177.584 0.037 0.000 1.053 34 A CA 0.441 52.456 52.037 -0.036 0.000 0.755 34 A CB -0.613 18.403 19.000 0.026 0.000 0.978 34 A HN 0.863 nan 8.150 nan 0.000 0.507 35 H N -0.046 119.017 119.070 -0.012 0.000 2.820 35 H HA -0.129 4.427 4.556 -0.000 0.000 0.295 35 H C -0.074 175.245 175.328 -0.015 0.000 1.187 35 H CA 1.618 57.659 56.048 -0.011 0.000 1.144 35 H CB -1.343 28.414 29.762 -0.009 0.000 1.354 35 H HN 0.892 nan 8.280 nan 0.000 0.395 36 E N -0.272 119.950 120.200 0.036 0.000 2.312 36 E HA 0.667 5.017 4.350 -0.000 0.000 0.267 36 E C -0.414 176.187 176.600 0.002 0.000 0.894 36 E CA -0.991 55.418 56.400 0.016 0.000 0.773 36 E CB 3.058 32.755 29.700 -0.004 0.000 1.241 36 E HN -0.027 nan 8.360 nan 0.000 0.432 37 V N 1.810 121.728 119.914 0.008 0.000 2.577 37 V HA 0.390 4.510 4.120 -0.000 0.000 0.303 37 V C -0.510 175.595 176.094 0.018 0.000 1.042 37 V CA -0.789 61.517 62.300 0.010 0.000 0.872 37 V CB 1.812 33.643 31.823 0.014 0.000 0.998 37 V HN 0.542 nan 8.190 nan 0.000 0.423 38 R N 4.344 124.858 120.500 0.024 0.000 2.265 38 R HA 0.709 5.049 4.340 -0.000 0.000 0.319 38 R C -1.151 175.193 176.300 0.074 0.000 1.006 38 R CA -0.333 55.798 56.100 0.052 0.000 0.880 38 R CB 0.802 31.132 30.300 0.050 0.000 1.077 38 R HN 0.714 nan 8.270 nan 0.000 0.454 39 I N 3.455 124.067 120.570 0.069 0.000 2.433 39 I HA 0.187 4.357 4.170 -0.000 0.000 0.292 39 I C -0.191 175.876 176.117 -0.083 0.000 1.001 39 I CA -0.810 60.497 61.300 0.012 0.000 1.119 39 I CB 2.036 40.033 38.000 -0.006 0.000 1.289 39 I HN 0.542 nan 8.210 nan 0.000 0.438 40 Q N 6.378 126.059 119.800 -0.199 0.000 2.323 40 Q HA 0.269 4.609 4.340 -0.000 0.000 0.257 40 Q C -0.730 175.033 176.000 -0.396 0.000 1.022 40 Q CA -0.692 54.757 55.803 -0.590 0.000 0.919 40 Q CB 0.747 29.186 28.738 -0.498 0.000 1.220 40 Q HN 0.447 nan 8.270 nan 0.000 0.427 41 I N 6.020 126.308 120.570 -0.471 0.000 2.533 41 I HA -0.093 4.077 4.170 -0.000 0.000 0.284 41 I C 1.121 177.123 176.117 -0.191 0.000 1.109 41 I CA 0.235 61.373 61.300 -0.270 0.000 1.412 41 I CB 0.425 38.277 38.000 -0.246 0.000 1.396 41 I HN 0.797 nan 8.210 nan 0.000 0.543 42 I N 4.614 125.172 120.570 -0.020 0.000 2.729 42 I HA 0.163 4.332 4.170 -0.000 0.000 0.256 42 I C 1.015 177.229 176.117 0.163 0.000 1.115 42 I CA 0.721 62.053 61.300 0.053 0.000 1.446 42 I CB -0.290 37.721 38.000 0.017 0.000 1.176 42 I HN 0.578 nan 8.210 nan 0.000 0.446 43 A N -0.091 122.814 122.820 0.142 0.000 2.422 43 A HA 0.665 4.985 4.320 -0.000 0.000 0.302 43 A C -0.492 177.187 177.584 0.158 0.000 1.041 43 A CA -0.261 51.858 52.037 0.136 0.000 0.708 43 A CB 1.910 20.954 19.000 0.074 0.000 1.257 43 A HN 0.106 nan 8.150 nan 0.000 0.414 44 T N 0.577 115.239 114.554 0.181 0.000 2.916 44 T HA 0.732 5.082 4.350 -0.000 0.000 0.305 44 T C -0.394 174.418 174.700 0.187 0.000 1.119 44 T CA 0.166 62.403 62.100 0.229 0.000 1.008 44 T CB 1.162 70.283 68.868 0.423 0.000 1.129 44 T HN 1.404 nan 8.240 nan 0.000 0.480 45 S N 2.901 118.698 115.700 0.161 0.000 2.638 45 S HA 0.800 5.270 4.470 -0.000 0.000 0.302 45 S C -1.059 173.624 174.600 0.137 0.000 1.096 45 S CA -0.973 57.287 58.200 0.100 0.000 0.953 45 S CB 1.535 64.758 63.200 0.038 0.000 1.107 45 S HN 0.686 nan 8.310 nan 0.000 0.503 46 L N 1.533 122.783 121.223 0.046 0.000 2.264 46 L HA 0.587 4.927 4.340 -0.000 0.000 0.289 46 L C -0.359 176.483 176.870 -0.046 0.000 1.044 46 L CA -0.446 54.395 54.840 0.002 0.000 0.807 46 L CB 0.614 42.526 42.059 -0.246 0.000 1.192 46 L HN 1.021 nan 8.230 nan 0.000 0.425 47 C N 3.841 123.128 119.300 -0.022 0.000 2.370 47 C HA 0.321 4.781 4.460 -0.000 0.000 0.354 47 C C 1.886 176.933 174.990 0.094 0.000 1.218 47 C CA -0.342 58.709 59.018 0.056 0.000 2.154 47 C CB 0.682 28.472 27.740 0.084 0.000 2.391 47 C HN 1.054 nan 8.230 nan 0.000 0.540 48 H N 1.302 120.409 119.070 0.062 0.000 2.422 48 H HA -0.094 4.462 4.556 -0.000 0.000 0.298 48 H C 1.932 177.309 175.328 0.082 0.000 1.098 48 H CA 2.732 58.812 56.048 0.054 0.000 1.315 48 H CB 0.373 30.172 29.762 0.061 0.000 1.382 48 H HN 0.841 nan 8.280 nan 0.000 0.523 49 T N 0.127 114.847 114.554 0.276 0.000 2.759 49 T HA -0.172 4.178 4.350 -0.000 0.000 0.269 49 T C 1.403 176.162 174.700 0.097 0.000 1.042 49 T CA 1.432 63.648 62.100 0.192 0.000 1.140 49 T CB -0.213 68.773 68.868 0.196 0.000 0.864 49 T HN 0.491 nan 8.240 nan 0.000 0.455 50 D N 1.223 121.726 120.400 0.171 0.000 2.149 50 D HA -0.055 4.584 4.640 -0.000 0.000 0.198 50 D C 2.334 178.668 176.300 0.056 0.000 0.990 50 D CA 1.251 55.275 54.000 0.039 0.000 0.839 50 D CB -0.199 40.697 40.800 0.160 0.000 0.948 50 D HN 0.457 nan 8.370 nan 0.000 0.460 51 A N 0.551 123.438 122.820 0.112 0.000 1.897 51 A HA -0.098 4.222 4.320 -0.000 0.000 0.215 51 A C 2.404 180.019 177.584 0.052 0.000 1.181 51 A CA 1.624 53.764 52.037 0.173 0.000 0.620 51 A CB -0.760 18.261 19.000 0.035 0.000 0.821 51 A HN 0.137 nan 8.150 nan 0.000 0.443 52 T N 0.334 114.912 114.554 0.040 0.000 2.684 52 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 52 T C 1.965 176.524 174.700 -0.236 0.000 1.036 52 T CA 2.197 64.302 62.100 0.009 0.000 1.148 52 T CB -0.741 68.167 68.868 0.066 0.000 0.863 52 T HN 0.648 nan 8.240 nan 0.000 0.436 53 V N 1.416 121.025 119.914 -0.507 0.000 2.809 53 V HA 0.056 4.176 4.120 -0.000 0.000 0.256 53 V C 1.991 177.829 176.094 -0.426 0.000 1.080 53 V CA 1.315 62.995 62.300 -1.032 0.000 1.102 53 V CB -1.175 30.066 31.823 -0.971 0.000 0.705 53 V HN 0.720 nan 8.190 nan 0.000 0.475 54 I N -2.081 118.397 120.570 -0.153 0.000 3.883 54 I HA 0.330 4.500 4.170 -0.000 0.000 0.326 54 I C 0.735 176.932 176.117 0.134 0.000 1.283 54 I CA -0.141 61.231 61.300 0.120 0.000 1.161 54 I CB -0.244 37.805 38.000 0.082 0.000 1.012 54 I HN 0.172 nan 8.210 nan 0.000 0.421 55 D N 1.842 122.302 120.400 0.101 0.000 2.372 55 D HA 0.047 4.687 4.640 -0.000 0.000 0.243 55 D C 0.786 177.175 176.300 0.149 0.000 1.121 55 D CA 0.194 54.261 54.000 0.111 0.000 0.898 55 D CB 1.818 42.693 40.800 0.124 0.000 1.202 55 D HN 0.120 nan 8.370 nan 0.000 0.428 56 S N 2.314 118.065 115.700 0.086 0.000 2.447 56 S HA -0.108 4.362 4.470 -0.000 0.000 0.233 56 S C 1.533 176.187 174.600 0.089 0.000 1.006 56 S CA 0.840 59.079 58.200 0.065 0.000 0.957 56 S CB 0.145 63.355 63.200 0.017 0.000 0.773 56 S HN 0.488 nan 8.310 nan 0.000 0.507 57 K N -0.030 120.435 120.400 0.108 0.000 2.365 57 K HA 0.113 4.433 4.320 -0.000 0.000 0.197 57 K C 0.226 176.900 176.600 0.123 0.000 1.042 57 K CA -0.013 56.329 56.287 0.092 0.000 0.987 57 K CB 0.027 32.575 32.500 0.080 0.000 0.779 57 K HN 0.280 nan 8.250 nan 0.000 0.484 58 F N 2.897 122.871 119.950 0.041 0.000 2.484 58 F HA 0.026 4.553 4.527 -0.000 0.000 0.360 58 F C 0.119 175.944 175.800 0.042 0.000 1.101 58 F CA 0.011 58.034 58.000 0.039 0.000 1.251 58 F CB 0.567 39.596 39.000 0.049 0.000 1.132 58 F HN -0.104 nan 8.300 nan 0.000 0.570 59 E N 2.502 122.366 120.200 -0.559 0.000 2.212 59 E HA 0.499 4.849 4.350 -0.000 0.000 0.268 59 E C 0.296 176.642 176.600 -0.423 0.000 0.902 59 E CA -0.133 56.073 56.400 -0.324 0.000 0.779 59 E CB 1.657 31.213 29.700 -0.239 0.000 1.172 59 E HN 0.894 nan 8.360 nan 0.000 0.409 60 G N 1.882 110.607 108.800 -0.125 0.000 2.159 60 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.227 60 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.227 60 G C -0.388 174.520 174.900 0.014 0.000 0.986 60 G CA -0.276 44.777 45.100 -0.079 0.000 0.651 60 G HN 0.349 nan 8.290 nan 0.000 0.523 61 L N 1.712 123.007 121.223 0.120 0.000 2.292 61 L HA 0.824 5.164 4.340 -0.000 0.000 0.284 61 L C 0.702 177.441 176.870 -0.219 0.000 1.065 61 L CA 0.157 54.969 54.840 -0.046 0.000 0.806 61 L CB 1.215 43.210 42.059 -0.106 0.000 1.175 61 L HN 0.643 nan 8.230 nan 0.000 0.431 62 A N 4.784 127.363 122.820 -0.401 0.000 2.331 62 A HA 0.635 4.955 4.320 -0.000 0.000 0.283 62 A C -0.913 176.369 177.584 -0.505 0.000 1.142 62 A CA -0.243 51.505 52.037 -0.481 0.000 0.812 62 A CB -0.013 18.358 19.000 -1.048 0.000 1.074 62 A HN 0.569 nan 8.150 nan 0.000 0.497 63 F N 2.184 122.141 119.950 0.012 0.000 2.523 63 F HA 0.575 5.101 4.527 -0.000 0.000 0.329 63 F C -1.734 174.257 175.800 0.318 0.000 1.061 63 F CA -2.072 56.017 58.000 0.147 0.000 0.967 63 F CB 1.576 40.637 39.000 0.101 0.000 1.218 63 F HN 0.393 nan 8.300 nan 0.000 0.480 64 P HA 0.317 nan 4.420 nan 0.000 0.274 64 P C -1.268 176.097 177.300 0.109 0.000 1.231 64 P CA -0.258 62.983 63.100 0.236 0.000 0.790 64 P CB 2.138 33.815 31.700 -0.039 0.000 0.951 65 V N 2.798 122.678 119.914 -0.055 0.000 2.888 65 V HA 0.450 4.570 4.120 -0.000 0.000 0.309 65 V C -0.921 175.070 176.094 -0.171 0.000 1.114 65 V CA -1.012 61.229 62.300 -0.098 0.000 0.940 65 V CB 2.064 33.745 31.823 -0.237 0.000 1.021 65 V HN 0.343 nan 8.190 nan 0.000 0.426 66 I N 6.910 127.379 120.570 -0.169 0.000 2.328 66 I HA 0.448 4.618 4.170 -0.000 0.000 0.287 66 I C 0.433 176.529 176.117 -0.035 0.000 1.012 66 I CA -0.492 60.711 61.300 -0.161 0.000 1.195 66 I CB 1.535 39.288 38.000 -0.412 0.000 1.350 66 I HN 0.646 nan 8.210 nan 0.000 0.464 67 V N 3.424 123.303 119.914 -0.058 0.000 3.700 67 V HA 0.954 5.074 4.120 -0.000 0.000 0.277 67 V C 0.545 176.398 176.094 -0.402 0.000 1.067 67 V CA -0.224 61.958 62.300 -0.197 0.000 0.897 67 V CB 0.681 32.175 31.823 -0.549 0.000 1.231 67 V HN 1.006 nan 8.190 nan 0.000 0.425 68 G N 0.567 108.948 108.800 -0.698 0.000 3.209 68 G HA2 0.069 4.029 3.960 -0.000 0.000 0.686 68 G HA3 0.069 4.029 3.960 -0.000 0.000 0.686 68 G C -0.290 174.581 174.900 -0.048 0.000 1.065 68 G CA 0.190 44.627 45.100 -1.106 0.000 0.812 68 G HN 2.415 nan 8.290 nan 0.000 0.573 69 H N 0.301 119.321 119.070 -0.083 0.000 3.480 69 H HA 0.356 4.912 4.556 -0.000 0.000 0.257 69 H C -0.005 175.354 175.328 0.053 0.000 1.196 69 H CA 0.381 56.439 56.048 0.016 0.000 1.100 69 H CB 0.813 30.555 29.762 -0.034 0.000 1.683 69 H HN 0.554 nan 8.280 nan 0.000 0.702 70 E N 1.355 121.427 120.200 -0.213 0.000 2.255 70 E HA 0.648 4.998 4.350 -0.000 0.000 0.245 70 E C -1.230 175.377 176.600 0.013 0.000 0.909 70 E CA -0.544 55.787 56.400 -0.115 0.000 0.747 70 E CB 1.148 30.732 29.700 -0.194 0.000 1.215 70 E HN 0.522 nan 8.360 nan 0.000 0.424 71 A N 2.287 125.129 122.820 0.037 0.000 2.599 71 A HA 0.920 5.240 4.320 -0.000 0.000 0.290 71 A C -1.652 175.955 177.584 0.039 0.000 1.101 71 A CA -0.289 51.788 52.037 0.067 0.000 0.674 71 A CB 1.717 20.778 19.000 0.103 0.000 1.277 71 A HN 0.516 nan 8.150 nan 0.000 0.419 72 A N -0.710 122.134 122.820 0.040 0.000 2.515 72 A HA 0.969 5.289 4.320 -0.000 0.000 0.298 72 A C -0.044 177.547 177.584 0.011 0.000 1.059 72 A CA 0.077 52.125 52.037 0.018 0.000 0.698 72 A CB 1.531 20.538 19.000 0.011 0.000 1.289 72 A HN 2.515 nan 8.150 nan 0.000 0.404 73 G N -0.307 108.488 108.800 -0.007 0.000 2.706 73 G HA2 0.617 4.577 3.960 -0.000 0.000 0.307 73 G HA3 0.617 4.577 3.960 -0.000 0.000 0.307 73 G C -1.625 173.257 174.900 -0.029 0.000 1.307 73 G CA -0.529 44.551 45.100 -0.033 0.000 0.790 73 G HN 0.782 nan 8.290 nan 0.000 0.503 74 I N 0.339 120.881 120.570 -0.046 0.000 2.545 74 I HA 0.355 4.525 4.170 -0.000 0.000 0.292 74 I C -0.170 175.936 176.117 -0.017 0.000 1.040 74 I CA -1.079 60.206 61.300 -0.025 0.000 1.068 74 I CB 2.421 40.409 38.000 -0.021 0.000 1.251 74 I HN 0.146 nan 8.210 nan 0.000 0.424 75 V N 5.730 125.644 119.914 0.000 0.000 2.485 75 V HA -0.019 4.101 4.120 -0.000 0.000 0.287 75 V C 1.266 177.379 176.094 0.031 0.000 1.022 75 V CA 0.355 62.663 62.300 0.014 0.000 1.067 75 V CB 0.806 32.635 31.823 0.011 0.000 0.967 75 V HN 0.856 nan 8.190 nan 0.000 0.479 76 E N 3.543 123.779 120.200 0.060 0.000 2.075 76 E HA 0.002 4.352 4.350 -0.000 0.000 0.190 76 E C 0.719 177.348 176.600 0.048 0.000 0.969 76 E CA 1.129 57.583 56.400 0.090 0.000 0.815 76 E CB 0.703 30.523 29.700 0.200 0.000 0.776 76 E HN 0.828 nan 8.360 nan 0.000 0.457 77 S N -0.305 115.415 115.700 0.035 0.000 2.587 77 S HA 0.554 5.023 4.470 -0.000 0.000 0.269 77 S C -0.451 174.151 174.600 0.003 0.000 1.154 77 S CA -0.919 57.288 58.200 0.011 0.000 0.824 77 S CB 1.105 64.304 63.200 -0.001 0.000 1.118 77 S HN 0.255 nan 8.310 nan 0.000 0.462 78 I N -0.729 119.835 120.570 -0.010 0.000 2.646 78 I HA 0.928 5.098 4.170 -0.000 0.000 0.299 78 I C 0.331 176.428 176.117 -0.034 0.000 1.036 78 I CA -1.032 60.257 61.300 -0.019 0.000 1.074 78 I CB 1.617 39.605 38.000 -0.021 0.000 1.258 78 I HN 0.864 nan 8.210 nan 0.000 0.430 79 G N 3.323 112.095 108.800 -0.046 0.000 2.557 79 G HA2 0.571 4.531 3.960 -0.000 0.000 0.292 79 G HA3 0.571 4.531 3.960 -0.000 0.000 0.292 79 G C -2.765 172.073 174.900 -0.103 0.000 1.237 79 G CA -1.552 43.510 45.100 -0.064 0.000 0.978 79 G HN 0.506 nan 8.290 nan 0.000 0.498 80 P HA 0.177 nan 4.420 nan 0.000 0.264 80 P C 0.902 178.027 177.300 -0.291 0.000 1.183 80 P CA 1.517 64.530 63.100 -0.145 0.000 0.763 80 P CB 0.865 32.503 31.700 -0.104 0.000 0.807 81 G N 1.159 109.802 108.800 -0.261 0.000 2.179 81 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.260 81 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.260 81 G C 0.095 174.797 174.900 -0.331 0.000 0.977 81 G CA -0.122 44.757 45.100 -0.369 0.000 0.641 81 G HN 0.541 nan 8.290 nan 0.000 0.533 82 V N 1.884 121.662 119.914 -0.227 0.000 2.470 82 V HA 0.510 4.630 4.120 -0.000 0.000 0.276 82 V C 1.467 177.540 176.094 -0.036 0.000 1.040 82 V CA 1.267 63.514 62.300 -0.088 0.000 1.008 82 V CB 1.243 33.030 31.823 -0.061 0.000 0.990 82 V HN 0.770 nan 8.190 nan 0.000 0.477 83 T N -0.607 113.950 114.554 0.004 0.000 3.058 83 T HA 0.033 4.383 4.350 -0.000 0.000 0.278 83 T C 1.065 175.774 174.700 0.015 0.000 0.974 83 T CA 0.144 62.249 62.100 0.008 0.000 0.893 83 T CB -0.107 68.771 68.868 0.016 0.000 1.138 83 T HN 0.614 nan 8.240 nan 0.000 0.529 84 N N 2.201 120.914 118.700 0.022 0.000 2.392 84 N HA 0.080 4.820 4.740 -0.000 0.000 0.177 84 N C 0.557 176.075 175.510 0.014 0.000 1.066 84 N CA 0.629 53.691 53.050 0.021 0.000 0.895 84 N CB 0.285 38.789 38.487 0.028 0.000 0.988 84 N HN 0.566 nan 8.380 nan 0.000 0.457 85 V N -2.732 117.188 119.914 0.010 0.000 3.159 85 V HA 0.705 4.825 4.120 -0.000 0.000 0.308 85 V C -0.984 175.112 176.094 0.003 0.000 1.190 85 V CA -1.254 61.050 62.300 0.007 0.000 1.037 85 V CB 2.158 33.986 31.823 0.007 0.000 1.060 85 V HN 0.338 nan 8.190 nan 0.000 0.437 86 K N 0.217 120.618 120.400 0.002 0.000 2.480 86 K HA 0.755 5.074 4.320 -0.000 0.000 0.258 86 K C -3.285 173.317 176.600 0.003 0.000 0.990 86 K CA -2.081 54.206 56.287 0.001 0.000 0.857 86 K CB 1.990 34.490 32.500 -0.000 0.000 1.384 86 K HN 0.440 nan 8.250 nan 0.000 0.446 87 P HA -0.005 nan 4.420 nan 0.000 0.262 87 P C 0.515 177.820 177.300 0.009 0.000 1.182 87 P CA 1.587 64.693 63.100 0.009 0.000 0.761 87 P CB 0.473 32.178 31.700 0.009 0.000 0.795 88 G N 2.045 110.851 108.800 0.011 0.000 2.234 88 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.235 88 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.235 88 G C -0.049 174.854 174.900 0.005 0.000 0.997 88 G CA -0.319 44.786 45.100 0.008 0.000 0.623 88 G HN 0.503 nan 8.290 nan 0.000 0.514 89 D N 1.729 122.131 120.400 0.004 0.000 2.443 89 D HA 0.374 5.014 4.640 -0.000 0.000 0.239 89 D C 0.804 177.105 176.300 0.001 0.000 1.136 89 D CA 0.418 54.419 54.000 0.003 0.000 0.879 89 D CB 0.643 41.445 40.800 0.003 0.000 1.195 89 D HN 0.388 nan 8.370 nan 0.000 0.443 90 K N 0.839 121.239 120.400 0.001 0.000 2.322 90 K HA 0.392 4.711 4.320 -0.000 0.000 0.283 90 K C -0.174 176.426 176.600 -0.001 0.000 1.042 90 K CA -0.579 55.707 56.287 -0.001 0.000 0.958 90 K CB 1.044 33.545 32.500 0.002 0.000 0.984 90 K HN 0.269 nan 8.250 nan 0.000 0.473 91 V N 0.142 120.054 119.914 -0.003 0.000 3.007 91 V HA 0.592 4.712 4.120 -0.000 0.000 0.311 91 V C -0.685 175.407 176.094 -0.004 0.000 1.120 91 V CA -1.120 61.178 62.300 -0.003 0.000 0.980 91 V CB 1.764 33.585 31.823 -0.003 0.000 1.033 91 V HN 0.617 nan 8.190 nan 0.000 0.429 92 I N 3.861 124.426 120.570 -0.007 0.000 2.382 92 I HA 0.477 4.647 4.170 -0.000 0.000 0.286 92 I C -2.425 173.677 176.117 -0.025 0.000 1.002 92 I CA -2.130 59.164 61.300 -0.010 0.000 1.135 92 I CB 2.591 40.587 38.000 -0.007 0.000 1.288 92 I HN 0.513 nan 8.210 nan 0.000 0.448 93 P HA 0.188 nan 4.420 nan 0.000 0.268 93 P C -1.031 176.214 177.300 -0.091 0.000 1.205 93 P CA -0.002 63.083 63.100 -0.026 0.000 0.771 93 P CB 0.765 32.475 31.700 0.018 0.000 0.858 94 L N 3.614 124.750 121.223 -0.144 0.000 2.376 94 L HA 0.323 4.663 4.340 -0.000 0.000 0.275 94 L C 1.352 178.033 176.870 -0.315 0.000 0.987 94 L CA -0.825 53.808 54.840 -0.344 0.000 0.828 94 L CB 1.482 43.342 42.059 -0.332 0.000 1.249 94 L HN 0.417 nan 8.230 nan 0.000 0.409 95 Y N 1.760 121.785 120.300 -0.458 0.000 2.457 95 Y HA 0.316 4.866 4.550 -0.000 0.000 0.292 95 Y C 0.954 176.642 175.900 -0.353 0.000 1.125 95 Y CA -0.086 57.720 58.100 -0.490 0.000 1.254 95 Y CB -0.170 37.645 38.460 -1.075 0.000 1.012 95 Y HN 0.450 nan 8.280 nan 0.000 0.555 96 A N 3.542 125.911 122.820 -0.752 0.000 2.366 96 A HA 0.490 4.810 4.320 -0.000 0.000 0.322 96 A C -2.588 174.900 177.584 -0.159 0.000 1.397 96 A CA -1.829 50.018 52.037 -0.316 0.000 0.984 96 A CB -0.295 18.323 19.000 -0.637 0.000 1.149 96 A HN 0.178 nan 8.150 nan 0.000 0.540 97 P HA 0.402 nan 4.420 nan 0.000 0.276 97 P C -0.789 176.537 177.300 0.043 0.000 1.252 97 P CA -0.453 62.652 63.100 0.008 0.000 0.802 97 P CB 0.929 32.652 31.700 0.038 0.000 1.035 98 L N 2.122 123.366 121.223 0.034 0.000 2.454 98 L HA 0.255 4.595 4.340 -0.000 0.000 0.258 98 L C 0.872 177.766 176.870 0.041 0.000 1.025 98 L CA -0.358 54.515 54.840 0.055 0.000 0.901 98 L CB 0.091 42.184 42.059 0.058 0.000 1.210 98 L HN 0.546 nan 8.230 nan 0.000 0.457 99 C N 1.817 121.142 119.300 0.042 0.000 2.468 99 C HA 0.275 4.735 4.460 -0.000 0.000 0.277 99 C C 1.710 176.712 174.990 0.019 0.000 1.400 99 C CA 0.560 59.590 59.018 0.021 0.000 1.770 99 C CB -0.785 26.964 27.740 0.015 0.000 1.905 99 C HN 0.984 nan 8.230 nan 0.000 0.519 100 R N -0.373 120.149 120.500 0.036 0.000 3.785 100 R HA -0.201 4.139 4.340 -0.000 0.000 0.476 100 R C 1.007 177.321 176.300 0.022 0.000 0.905 100 R CA 1.809 57.930 56.100 0.034 0.000 1.412 100 R CB -1.894 28.422 30.300 0.027 0.000 2.077 100 R HN 0.638 nan 8.270 nan 0.000 0.504 101 K N 0.065 120.472 120.400 0.011 0.000 2.380 101 K HA 0.177 4.497 4.320 -0.000 0.000 0.198 101 K C 0.920 177.509 176.600 -0.019 0.000 1.070 101 K CA 0.651 56.934 56.287 -0.005 0.000 1.040 101 K CB 0.906 33.397 32.500 -0.015 0.000 0.903 101 K HN 0.368 nan 8.250 nan 0.000 0.549 102 C N 1.391 120.683 119.300 -0.013 0.000 2.403 102 C HA 0.293 4.753 4.460 -0.000 0.000 0.361 102 C C 1.906 176.840 174.990 -0.093 0.000 1.274 102 C CA -0.902 58.081 59.018 -0.059 0.000 2.433 102 C CB 1.195 28.912 27.740 -0.038 0.000 2.323 102 C HN 0.498 nan 8.230 nan 0.000 0.614 103 K N 0.137 120.401 120.400 -0.227 0.000 2.152 103 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 103 K C 1.284 177.795 176.600 -0.149 0.000 1.048 103 K CA 1.856 57.992 56.287 -0.251 0.000 0.933 103 K CB -0.456 31.803 32.500 -0.401 0.000 0.721 103 K HN 0.686 nan 8.250 nan 0.000 0.447 104 F N 1.785 121.739 119.950 0.007 0.000 2.187 104 F HA 0.008 4.535 4.527 -0.000 0.000 0.295 104 F C 2.656 178.470 175.800 0.024 0.000 1.091 104 F CA -0.152 57.856 58.000 0.013 0.000 1.308 104 F CB -1.034 37.972 39.000 0.010 0.000 1.030 104 F HN 0.061 nan 8.300 nan 0.000 0.487 105 C N 0.370 119.791 119.300 0.202 0.000 2.425 105 C HA -0.130 4.330 4.460 -0.000 0.000 0.277 105 C C 2.802 177.847 174.990 0.091 0.000 1.280 105 C CA 0.687 59.783 59.018 0.130 0.000 1.744 105 C CB -1.375 26.423 27.740 0.096 0.000 1.989 105 C HN 0.399 nan 8.230 nan 0.000 0.491 106 L N 0.389 121.651 121.223 0.066 0.000 2.478 106 L HA 0.011 4.351 4.340 -0.000 0.000 0.223 106 L C 1.311 178.212 176.870 0.052 0.000 1.140 106 L CA 0.376 55.242 54.840 0.044 0.000 0.842 106 L CB -0.389 41.680 42.059 0.016 0.000 0.953 106 L HN 0.244 nan 8.230 nan 0.000 0.452 107 S N 0.385 116.131 115.700 0.078 0.000 2.499 107 S HA 0.270 4.740 4.470 -0.000 0.000 0.279 107 S C -1.420 173.223 174.600 0.072 0.000 1.219 107 S CA -1.508 56.737 58.200 0.076 0.000 1.062 107 S CB 1.113 64.378 63.200 0.108 0.000 0.978 107 S HN -0.055 nan 8.310 nan 0.000 0.489 108 P HA 0.036 nan 4.420 nan 0.000 0.237 108 P C 0.923 178.242 177.300 0.031 0.000 1.178 108 P CA 0.578 63.703 63.100 0.041 0.000 0.766 108 P CB 0.013 31.731 31.700 0.030 0.000 0.876 109 L N -1.631 119.615 121.223 0.039 0.000 2.558 109 L HA 0.157 4.497 4.340 -0.000 0.000 0.225 109 L C 1.192 178.074 176.870 0.020 0.000 1.128 109 L CA 0.522 55.376 54.840 0.024 0.000 0.868 109 L CB -0.253 41.825 42.059 0.032 0.000 1.006 109 L HN 0.027 nan 8.230 nan 0.000 0.454 110 T N -0.698 113.881 114.554 0.042 0.000 2.853 110 T HA 0.214 4.564 4.350 -0.000 0.000 0.311 110 T C -0.224 174.515 174.700 0.066 0.000 1.307 110 T CA -0.697 61.422 62.100 0.031 0.000 1.019 110 T CB 1.341 70.209 68.868 -0.000 0.000 1.264 110 T HN 0.191 nan 8.240 nan 0.000 0.497 111 N N 3.034 121.786 118.700 0.086 0.000 2.214 111 N HA 0.141 4.881 4.740 -0.000 0.000 0.214 111 N C 0.141 175.769 175.510 0.196 0.000 1.132 111 N CA -0.380 52.764 53.050 0.156 0.000 0.856 111 N CB -0.137 38.466 38.487 0.193 0.000 1.020 111 N HN 0.383 nan 8.380 nan 0.000 0.509 112 L N 1.011 122.274 121.223 0.066 0.000 2.452 112 L HA 0.282 4.622 4.340 -0.000 0.000 0.267 112 L C -0.304 176.603 176.870 0.062 0.000 1.188 112 L CA -0.240 54.554 54.840 -0.076 0.000 0.821 112 L CB 0.957 42.720 42.059 -0.493 0.000 1.102 112 L HN 0.315 nan 8.230 nan 0.000 0.470 113 C N 3.122 122.478 119.300 0.094 0.000 2.547 113 C HA 0.618 5.078 4.460 -0.000 0.000 0.313 113 C C 1.559 176.698 174.990 0.248 0.000 1.191 113 C CA -0.177 58.966 59.018 0.208 0.000 1.474 113 C CB 0.767 28.593 27.740 0.143 0.000 2.081 113 C HN 1.011 nan 8.230 nan 0.000 0.476 114 G N 3.095 112.100 108.800 0.341 0.000 2.586 114 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.215 114 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.215 114 G C 1.437 176.408 174.900 0.120 0.000 1.128 114 G CA 0.948 46.199 45.100 0.251 0.000 0.774 114 G HN 0.911 nan 8.290 nan 0.000 0.543 115 K N 0.057 120.512 120.400 0.093 0.000 2.103 115 K HA -0.016 4.304 4.320 -0.000 0.000 0.207 115 K C 0.786 177.421 176.600 0.058 0.000 1.048 115 K CA 0.504 56.827 56.287 0.060 0.000 0.930 115 K CB -0.196 32.335 32.500 0.053 0.000 0.716 115 K HN 0.283 nan 8.250 nan 0.000 0.444 116 I N 2.382 122.991 120.570 0.065 0.000 2.329 116 I HA -0.050 4.120 4.170 -0.000 0.000 0.295 116 I C 1.043 177.177 176.117 0.030 0.000 1.109 116 I CA -0.250 61.073 61.300 0.038 0.000 1.297 116 I CB 1.215 39.219 38.000 0.006 0.000 1.433 116 I HN 0.267 nan 8.210 nan 0.000 0.509 117 S N 3.533 119.249 115.700 0.026 0.000 2.486 117 S HA -0.015 4.455 4.470 -0.000 0.000 0.220 117 S C 1.025 175.628 174.600 0.005 0.000 1.011 117 S CA -0.136 58.079 58.200 0.026 0.000 0.921 117 S CB -0.101 63.112 63.200 0.022 0.000 0.785 117 S HN 0.647 nan 8.310 nan 0.000 0.517 118 N N 1.951 120.645 118.700 -0.011 0.000 2.605 118 N HA 0.255 4.995 4.740 -0.000 0.000 0.258 118 N C 0.430 175.915 175.510 -0.041 0.000 1.156 118 N CA -0.215 52.819 53.050 -0.026 0.000 1.008 118 N CB -0.278 38.190 38.487 -0.032 0.000 1.354 118 N HN 0.408 nan 8.380 nan 0.000 0.509 119 L N 2.300 123.499 121.223 -0.040 0.000 2.313 119 L HA -0.058 4.282 4.340 -0.000 0.000 0.214 119 L C 2.214 179.052 176.870 -0.054 0.000 1.119 119 L CA 0.611 55.414 54.840 -0.062 0.000 0.809 119 L CB -0.118 41.910 42.059 -0.051 0.000 0.933 119 L HN 0.523 nan 8.230 nan 0.000 0.449 120 K N -0.808 119.566 120.400 -0.044 0.000 2.288 120 K HA -0.044 4.276 4.320 -0.000 0.000 0.201 120 K C 0.874 177.446 176.600 -0.046 0.000 1.048 120 K CA 0.889 57.149 56.287 -0.045 0.000 0.956 120 K CB 0.097 32.567 32.500 -0.050 0.000 0.746 120 K HN 0.066 nan 8.250 nan 0.000 0.461 121 S N 1.013 116.687 115.700 -0.043 0.000 2.413 121 S HA 0.297 4.766 4.470 -0.000 0.000 0.170 121 S C -2.436 172.150 174.600 -0.023 0.000 1.294 121 S CA -1.213 56.975 58.200 -0.020 0.000 1.201 121 S CB 1.225 64.392 63.200 -0.055 0.000 1.328 121 S HN -0.092 nan 8.310 nan 0.000 0.418 122 P HA -0.075 nan 4.420 nan 0.000 0.216 122 P C 1.440 178.627 177.300 -0.189 0.000 1.150 122 P CA 1.430 64.515 63.100 -0.026 0.000 0.843 122 P CB 0.113 31.841 31.700 0.047 0.000 0.787 123 A N -0.226 122.408 122.820 -0.311 0.000 2.125 123 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 123 A C 1.985 179.271 177.584 -0.497 0.000 1.156 123 A CA 1.833 53.346 52.037 -0.872 0.000 0.671 123 A CB -1.229 17.523 19.000 -0.413 0.000 0.794 123 A HN 0.359 nan 8.150 nan 0.000 0.459 124 S N -1.297 114.310 115.700 -0.154 0.000 2.557 124 S HA 0.162 4.632 4.470 -0.000 0.000 0.223 124 S C 0.165 174.710 174.600 -0.090 0.000 0.969 124 S CA -0.230 57.943 58.200 -0.046 0.000 0.927 124 S CB 0.025 63.265 63.200 0.066 0.000 0.806 124 S HN 0.412 nan 8.310 nan 0.000 0.489 125 D N 1.498 121.821 120.400 -0.129 0.000 2.387 125 D HA 0.277 4.917 4.640 -0.000 0.000 0.255 125 D C -0.016 176.257 176.300 -0.045 0.000 1.081 125 D CA -0.020 53.944 54.000 -0.060 0.000 0.994 125 D CB 0.757 41.542 40.800 -0.024 0.000 1.127 125 D HN 0.214 nan 8.370 nan 0.000 0.513 126 Q N -0.152 119.653 119.800 0.008 0.000 2.487 126 Q HA -0.225 4.114 4.340 -0.000 0.000 0.279 126 Q C 0.453 176.490 176.000 0.061 0.000 1.228 126 Q CA 0.410 56.233 55.803 0.033 0.000 0.873 126 Q CB -1.186 27.595 28.738 0.071 0.000 1.260 126 Q HN 0.552 nan 8.270 nan 0.000 0.471 127 Q N -0.374 119.476 119.800 0.083 0.000 2.425 127 Q HA 0.166 4.506 4.340 -0.000 0.000 0.204 127 Q C 0.414 176.594 176.000 0.301 0.000 0.933 127 Q CA 0.621 56.547 55.803 0.206 0.000 0.939 127 Q CB 0.478 29.281 28.738 0.109 0.000 1.044 127 Q HN 0.437 nan 8.270 nan 0.000 0.513 128 L N 0.002 121.308 121.223 0.137 0.000 2.309 128 L HA 0.422 4.762 4.340 -0.000 0.000 0.261 128 L C -0.054 176.751 176.870 -0.108 0.000 1.021 128 L CA -1.044 53.833 54.840 0.061 0.000 0.823 128 L CB 1.603 43.730 42.059 0.114 0.000 1.366 128 L HN -0.003 nan 8.230 nan 0.000 0.423 129 M N 0.248 119.738 119.600 -0.184 0.000 2.103 129 M HA 0.104 4.584 4.480 -0.000 0.000 0.291 129 M C 1.217 177.477 176.300 -0.067 0.000 1.216 129 M CA 0.330 55.528 55.300 -0.170 0.000 1.132 129 M CB 0.271 32.764 32.600 -0.177 0.000 1.396 129 M HN 0.600 nan 8.290 nan 0.000 0.479 130 E N 0.684 120.856 120.200 -0.048 0.000 2.204 130 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 130 E C 0.704 177.298 176.600 -0.010 0.000 0.990 130 E CA 1.334 57.721 56.400 -0.021 0.000 0.821 130 E CB -0.103 29.587 29.700 -0.016 0.000 0.750 130 E HN 0.609 nan 8.360 nan 0.000 0.477 131 D N 0.400 120.794 120.400 -0.010 0.000 2.328 131 D HA -0.067 4.573 4.640 -0.000 0.000 0.226 131 D C -0.104 176.200 176.300 0.006 0.000 1.066 131 D CA 0.118 54.117 54.000 -0.000 0.000 0.861 131 D CB -0.123 40.678 40.800 0.001 0.000 0.912 131 D HN -0.024 nan 8.370 nan 0.000 0.521 132 K N -0.729 119.675 120.400 0.007 0.000 3.230 132 K HA -0.145 4.175 4.320 -0.000 0.000 0.285 132 K C -0.156 176.467 176.600 0.038 0.000 1.196 132 K CA 1.106 57.410 56.287 0.029 0.000 0.838 132 K CB -2.633 29.888 32.500 0.034 0.000 1.262 132 K HN 0.599 nan 8.250 nan 0.000 0.492 133 T N -3.710 110.856 114.554 0.020 0.000 2.907 133 T HA 0.606 4.956 4.350 -0.000 0.000 0.290 133 T C -0.302 174.415 174.700 0.029 0.000 1.066 133 T CA -0.503 61.611 62.100 0.023 0.000 1.012 133 T CB 2.283 71.156 68.868 0.009 0.000 1.184 133 T HN 0.093 nan 8.240 nan 0.000 0.522 134 S N -0.823 114.908 115.700 0.052 0.000 2.537 134 S HA 0.470 4.940 4.470 -0.000 0.000 0.301 134 S C 0.570 175.225 174.600 0.090 0.000 1.092 134 S CA -0.943 57.353 58.200 0.160 0.000 1.048 134 S CB 1.028 64.308 63.200 0.133 0.000 1.053 134 S HN 0.642 nan 8.310 nan 0.000 0.501 135 R N 1.768 122.333 120.500 0.107 0.000 2.317 135 R HA 0.232 4.572 4.340 -0.000 0.000 0.208 135 R C -0.931 175.168 176.300 -0.334 0.000 0.914 135 R CA 0.229 56.218 56.100 -0.184 0.000 1.060 135 R CB -0.517 29.608 30.300 -0.292 0.000 1.015 135 R HN 0.503 nan 8.270 nan 0.000 0.498 136 F N -0.212 119.725 119.950 -0.020 0.000 2.469 136 F HA 0.399 4.925 4.527 -0.000 0.000 0.332 136 F C 0.497 176.266 175.800 -0.052 0.000 1.103 136 F CA -0.589 57.366 58.000 -0.075 0.000 0.979 136 F CB 2.003 40.899 39.000 -0.173 0.000 1.137 136 F HN -0.356 nan 8.300 nan 0.000 0.463 137 T N 1.923 116.590 114.554 0.188 0.000 2.893 137 T HA 0.526 4.876 4.350 -0.000 0.000 0.293 137 T C -1.641 173.130 174.700 0.119 0.000 1.027 137 T CA -0.595 61.573 62.100 0.114 0.000 0.988 137 T CB 1.680 70.597 68.868 0.081 0.000 1.043 137 T HN 0.758 nan 8.240 nan 0.000 0.461 138 C N 3.578 122.956 119.300 0.130 0.000 2.642 138 C HA 0.545 5.005 4.460 -0.000 0.000 0.344 138 C C -0.300 174.832 174.990 0.236 0.000 1.110 138 C CA -0.669 58.460 59.018 0.185 0.000 1.298 138 C CB -0.185 27.676 27.740 0.202 0.000 1.827 138 C HN 1.080 nan 8.230 nan 0.000 0.467 139 K N 4.028 124.537 120.400 0.181 0.000 3.077 139 K HA -0.195 4.125 4.320 -0.000 0.000 0.264 139 K C 0.994 177.654 176.600 0.100 0.000 1.008 139 K CA 1.117 57.480 56.287 0.127 0.000 0.740 139 K CB -1.529 31.040 32.500 0.115 0.000 1.273 139 K HN 1.905 nan 8.250 nan 0.000 0.477 140 G N -2.189 106.665 108.800 0.089 0.000 2.184 140 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.264 140 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.264 140 G C 0.057 175.000 174.900 0.072 0.000 0.975 140 G CA 1.053 46.194 45.100 0.068 0.000 0.642 140 G HN 0.811 nan 8.290 nan 0.000 0.536 141 K N 0.053 120.514 120.400 0.101 0.000 2.328 141 K HA 0.899 5.219 4.320 -0.000 0.000 0.246 141 K C -2.831 173.813 176.600 0.073 0.000 0.955 141 K CA -1.408 54.936 56.287 0.095 0.000 0.817 141 K CB 1.354 33.938 32.500 0.141 0.000 1.208 141 K HN 0.109 nan 8.250 nan 0.000 0.432 142 P HA 0.310 nan 4.420 nan 0.000 0.269 142 P C -0.813 176.434 177.300 -0.088 0.000 1.209 142 P CA -0.448 62.622 63.100 -0.049 0.000 0.776 142 P CB 0.900 32.518 31.700 -0.137 0.000 0.876 143 V N 3.747 123.618 119.914 -0.071 0.000 2.495 143 V HA 0.279 4.399 4.120 -0.000 0.000 0.298 143 V C -0.295 175.761 176.094 -0.063 0.000 1.031 143 V CA -0.641 61.603 62.300 -0.093 0.000 0.871 143 V CB 0.807 32.556 31.823 -0.123 0.000 0.988 143 V HN 0.391 nan 8.190 nan 0.000 0.432 144 Y N 3.250 123.592 120.300 0.069 0.000 2.379 144 Y HA 0.277 4.827 4.550 -0.000 0.000 0.337 144 Y C 1.284 177.279 175.900 0.158 0.000 1.238 144 Y CA 0.083 58.268 58.100 0.142 0.000 1.405 144 Y CB 0.343 38.844 38.460 0.068 0.000 1.310 144 Y HN 0.578 nan 8.280 nan 0.000 0.569 145 H N 1.213 120.515 119.070 0.387 0.000 2.534 145 H HA 0.213 4.769 4.556 -0.000 0.000 0.364 145 H C -1.225 174.281 175.328 0.297 0.000 1.328 145 H CA -0.311 55.951 56.048 0.357 0.000 1.415 145 H CB 1.117 31.063 29.762 0.305 0.000 1.573 145 H HN 0.507 nan 8.280 nan 0.000 0.601 146 F N 0.483 120.571 119.950 0.230 0.000 2.557 146 F HA 0.175 4.702 4.527 -0.000 0.000 0.316 146 F C -0.262 175.658 175.800 0.200 0.000 1.141 146 F CA -1.105 56.948 58.000 0.089 0.000 0.922 146 F CB 0.332 39.322 39.000 -0.016 0.000 1.194 146 F HN 0.730 nan 8.300 nan 0.000 0.443 147 F N 4.777 124.316 119.950 -0.685 0.000 3.069 147 F HA -0.272 4.255 4.527 -0.000 0.000 0.285 147 F C 1.449 177.130 175.800 -0.198 0.000 0.827 147 F CA 0.859 58.474 58.000 -0.642 0.000 1.108 147 F CB -0.658 37.633 39.000 -1.182 0.000 1.252 147 F HN 1.143 nan 8.300 nan 0.000 0.483 148 G N 0.110 108.987 108.800 0.128 0.000 2.166 148 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.260 148 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.260 148 G C 0.689 175.678 174.900 0.150 0.000 0.986 148 G CA 1.400 46.572 45.100 0.118 0.000 0.683 148 G HN 0.998 nan 8.290 nan 0.000 0.527 149 T N -4.955 109.717 114.554 0.197 0.000 3.232 149 T HA 0.443 4.792 4.350 -0.000 0.000 0.259 149 T C 1.230 176.086 174.700 0.258 0.000 0.987 149 T CA 1.186 63.400 62.100 0.190 0.000 1.096 149 T CB 0.166 69.118 68.868 0.141 0.000 1.131 149 T HN 1.301 nan 8.240 nan 0.000 0.445 150 S N 2.169 118.037 115.700 0.280 0.000 3.484 150 S HA -0.150 4.320 4.470 -0.000 0.000 0.384 150 S C 0.983 175.690 174.600 0.178 0.000 0.932 150 S CA 0.800 59.145 58.200 0.241 0.000 1.293 150 S CB -1.834 61.554 63.200 0.313 0.000 0.919 150 S HN 1.075 nan 8.310 nan 0.000 0.540 151 T N -2.494 112.132 114.554 0.120 0.000 3.129 151 T HA 0.175 4.525 4.350 -0.000 0.000 0.251 151 T C 0.676 175.618 174.700 0.403 0.000 1.117 151 T CA 0.115 62.321 62.100 0.176 0.000 1.034 151 T CB -0.229 68.726 68.868 0.145 0.000 0.968 151 T HN 0.363 nan 8.240 nan 0.000 0.526 152 F N 2.476 122.572 119.950 0.244 0.000 2.696 152 F HA 0.550 5.077 4.527 -0.000 0.000 0.296 152 F C 0.969 176.900 175.800 0.218 0.000 1.181 152 F CA -1.557 56.666 58.000 0.372 0.000 1.411 152 F CB -1.014 38.236 39.000 0.417 0.000 1.014 152 F HN 0.195 nan 8.300 nan 0.000 0.512 153 S N -0.531 115.281 115.700 0.187 0.000 2.526 153 S HA 0.233 4.703 4.470 -0.000 0.000 0.293 153 S C 0.927 175.253 174.600 -0.457 0.000 1.092 153 S CA -0.489 57.679 58.200 -0.053 0.000 0.980 153 S CB 1.812 64.968 63.200 -0.073 0.000 1.048 153 S HN 0.358 nan 8.310 nan 0.000 0.483 154 Q N 2.057 121.396 119.800 -0.769 0.000 2.170 154 Q HA -0.032 4.308 4.340 -0.000 0.000 0.203 154 Q C -0.811 174.670 176.000 -0.865 0.000 0.976 154 Q CA 1.349 56.316 55.803 -1.394 0.000 0.858 154 Q CB 0.097 28.311 28.738 -0.873 0.000 0.907 154 Q HN 0.759 nan 8.270 nan 0.000 0.433 155 Y N -0.803 119.339 120.300 -0.264 0.000 2.364 155 Y HA 0.379 4.929 4.550 -0.000 0.000 0.340 155 Y C -0.064 175.875 175.900 0.065 0.000 0.975 155 Y CA -0.586 57.457 58.100 -0.095 0.000 1.089 155 Y CB 2.262 40.691 38.460 -0.053 0.000 1.192 155 Y HN -0.239 nan 8.280 nan 0.000 0.454 156 T N 2.142 116.803 114.554 0.179 0.000 2.901 156 T HA 0.772 5.122 4.350 -0.000 0.000 0.293 156 T C -1.689 173.077 174.700 0.111 0.000 1.084 156 T CA -0.576 61.672 62.100 0.247 0.000 1.008 156 T CB 1.155 70.193 68.868 0.282 0.000 1.170 156 T HN 0.320 nan 8.240 nan 0.000 0.509 157 V N 3.451 123.400 119.914 0.058 0.000 2.540 157 V HA 0.747 4.866 4.120 -0.000 0.000 0.302 157 V C -0.094 176.044 176.094 0.073 0.000 1.035 157 V CA -0.660 61.658 62.300 0.030 0.000 0.873 157 V CB 1.326 33.118 31.823 -0.050 0.000 0.992 157 V HN 0.855 nan 8.190 nan 0.000 0.428 158 V N 1.616 121.555 119.914 0.042 0.000 3.001 158 V HA 0.872 4.992 4.120 -0.000 0.000 0.314 158 V C 0.174 176.273 176.094 0.009 0.000 1.099 158 V CA -0.609 61.710 62.300 0.032 0.000 0.989 158 V CB 2.019 33.868 31.823 0.044 0.000 1.040 158 V HN 0.954 nan 8.190 nan 0.000 0.434 159 S N 0.865 116.566 115.700 0.002 0.000 2.584 159 S HA 0.132 4.602 4.470 -0.000 0.000 0.270 159 S C 0.750 175.366 174.600 0.027 0.000 1.346 159 S CA 0.504 58.713 58.200 0.015 0.000 1.018 159 S CB 0.877 64.082 63.200 0.008 0.000 0.899 159 S HN 1.209 nan 8.310 nan 0.000 0.542 160 D N 0.790 121.221 120.400 0.053 0.000 2.378 160 D HA -0.105 4.535 4.640 -0.000 0.000 0.227 160 D C 1.299 177.622 176.300 0.038 0.000 1.012 160 D CA 0.733 54.766 54.000 0.055 0.000 0.905 160 D CB -0.728 40.132 40.800 0.100 0.000 0.895 160 D HN 0.770 nan 8.370 nan 0.000 0.532 161 I N -4.091 116.493 120.570 0.023 0.000 3.928 161 I HA 0.354 4.524 4.170 -0.000 0.000 0.335 161 I C -0.133 175.981 176.117 -0.005 0.000 1.325 161 I CA -0.514 60.792 61.300 0.011 0.000 1.107 161 I CB -0.239 37.765 38.000 0.007 0.000 1.014 161 I HN -0.288 nan 8.210 nan 0.000 0.400 162 N N 2.584 121.279 118.700 -0.009 0.000 2.467 162 N HA 0.454 5.194 4.740 -0.000 0.000 0.278 162 N C -0.696 174.790 175.510 -0.039 0.000 1.306 162 N CA -0.305 52.725 53.050 -0.032 0.000 0.905 162 N CB 0.901 39.380 38.487 -0.013 0.000 1.236 162 N HN 0.491 nan 8.380 nan 0.000 0.509 163 L N -3.860 117.345 121.223 -0.031 0.000 2.622 163 L HA 0.973 5.313 4.340 -0.000 0.000 0.258 163 L C -1.819 175.039 176.870 -0.019 0.000 0.996 163 L CA -1.333 53.490 54.840 -0.028 0.000 0.858 163 L CB 1.642 43.695 42.059 -0.009 0.000 1.449 163 L HN -0.137 nan 8.230 nan 0.000 0.411 164 A N 1.825 124.634 122.820 -0.017 0.000 2.343 164 A HA 0.574 4.894 4.320 -0.000 0.000 0.316 164 A C -0.801 176.782 177.584 -0.001 0.000 1.104 164 A CA -0.698 51.336 52.037 -0.005 0.000 0.768 164 A CB 1.607 20.605 19.000 -0.003 0.000 1.213 164 A HN 0.786 nan 8.150 nan 0.000 0.456 165 K N 2.762 123.164 120.400 0.003 0.000 2.298 165 K HA 0.493 4.813 4.320 -0.000 0.000 0.280 165 K C -0.348 176.254 176.600 0.003 0.000 1.032 165 K CA -0.093 56.196 56.287 0.004 0.000 0.958 165 K CB 0.214 32.718 32.500 0.006 0.000 0.978 165 K HN 0.717 nan 8.250 nan 0.000 0.472 166 I N -0.803 119.768 120.570 0.002 0.000 3.206 166 I HA 0.397 4.567 4.170 -0.000 0.000 0.313 166 I C -0.502 175.616 176.117 0.002 0.000 1.103 166 I CA -1.284 60.017 61.300 0.002 0.000 0.985 166 I CB 1.366 39.368 38.000 0.003 0.000 1.240 166 I HN 0.488 nan 8.210 nan 0.000 0.464 167 D N 1.993 122.394 120.400 0.002 0.000 2.583 167 D HA -0.054 4.586 4.640 -0.000 0.000 0.232 167 D C 0.693 176.993 176.300 0.001 0.000 1.128 167 D CA 0.526 54.526 54.000 -0.001 0.000 0.859 167 D CB 0.675 41.472 40.800 -0.003 0.000 1.169 167 D HN 0.528 nan 8.370 nan 0.000 0.481 168 D N 2.333 122.732 120.400 -0.002 0.000 2.221 168 D HA -0.139 4.501 4.640 -0.000 0.000 0.204 168 D C 0.594 176.894 176.300 -0.001 0.000 0.982 168 D CA 0.960 54.960 54.000 -0.001 0.000 0.857 168 D CB 0.103 40.901 40.800 -0.003 0.000 0.934 168 D HN 0.510 nan 8.370 nan 0.000 0.475 169 D N 0.096 120.494 120.400 -0.004 0.000 2.328 169 D HA 0.136 4.776 4.640 -0.000 0.000 0.221 169 D C 0.414 176.715 176.300 0.002 0.000 1.072 169 D CA 0.005 54.001 54.000 -0.006 0.000 0.850 169 D CB -0.062 40.727 40.800 -0.017 0.000 0.922 169 D HN 0.033 nan 8.370 nan 0.000 0.516 170 A N 1.244 124.072 122.820 0.012 0.000 2.511 170 A HA 0.043 4.363 4.320 -0.000 0.000 0.242 170 A C 0.574 178.183 177.584 0.041 0.000 1.069 170 A CA -0.225 51.832 52.037 0.035 0.000 0.763 170 A CB 0.096 19.115 19.000 0.032 0.000 1.001 170 A HN -0.011 nan 8.150 nan 0.000 0.498 171 N N 2.690 121.435 118.700 0.074 0.000 2.415 171 N HA 0.139 4.879 4.740 -0.000 0.000 0.250 171 N C 0.742 176.280 175.510 0.045 0.000 1.127 171 N CA -0.117 52.974 53.050 0.069 0.000 0.945 171 N CB 0.018 38.574 38.487 0.115 0.000 1.196 171 N HN 0.601 nan 8.380 nan 0.000 0.499 172 L N 2.167 123.407 121.223 0.027 0.000 2.191 172 L HA -0.080 4.260 4.340 -0.000 0.000 0.212 172 L C 1.510 178.389 176.870 0.015 0.000 1.103 172 L CA 0.979 55.829 54.840 0.017 0.000 0.769 172 L CB -0.120 41.950 42.059 0.018 0.000 0.908 172 L HN 0.579 nan 8.230 nan 0.000 0.438 173 E N -0.482 119.729 120.200 0.019 0.000 2.482 173 E HA -0.084 4.266 4.350 -0.000 0.000 0.196 173 E C 1.856 178.450 176.600 -0.010 0.000 1.047 173 E CA 0.223 56.632 56.400 0.015 0.000 0.869 173 E CB 0.314 30.027 29.700 0.022 0.000 0.836 173 E HN 0.342 nan 8.360 nan 0.000 0.520 174 R N -0.352 120.127 120.500 -0.035 0.000 2.243 174 R HA 0.027 4.367 4.340 -0.000 0.000 0.193 174 R C 2.334 178.493 176.300 -0.235 0.000 0.933 174 R CA 0.754 56.774 56.100 -0.132 0.000 1.105 174 R CB -0.330 29.892 30.300 -0.129 0.000 1.169 174 R HN 0.138 nan 8.270 nan 0.000 0.599 175 V N 0.405 120.212 119.914 -0.178 0.000 3.141 175 V HA -0.152 3.967 4.120 -0.000 0.000 0.265 175 V C 2.452 178.491 176.094 -0.093 0.000 1.126 175 V CA 1.349 63.545 62.300 -0.174 0.000 1.141 175 V CB -1.563 30.215 31.823 -0.075 0.000 0.743 175 V HN 0.338 nan 8.190 nan 0.000 0.492 176 C N -0.049 119.218 119.300 -0.055 0.000 2.410 176 C HA -0.081 4.379 4.460 -0.000 0.000 0.281 176 C C 2.424 177.407 174.990 -0.012 0.000 1.318 176 C CA 0.760 59.770 59.018 -0.014 0.000 1.776 176 C CB -1.966 25.783 27.740 0.014 0.000 1.942 176 C HN 0.573 nan 8.230 nan 0.000 0.508 177 L N 0.537 121.732 121.223 -0.046 0.000 2.275 177 L HA -0.048 4.291 4.340 -0.000 0.000 0.215 177 L C 2.707 179.602 176.870 0.041 0.000 1.119 177 L CA 1.081 55.913 54.840 -0.014 0.000 0.790 177 L CB -0.514 41.509 42.059 -0.059 0.000 0.919 177 L HN 0.389 nan 8.230 nan 0.000 0.443 178 L N -0.423 120.800 121.223 0.000 0.000 2.456 178 L HA -0.055 4.285 4.340 -0.000 0.000 0.224 178 L C 2.492 179.464 176.870 0.170 0.000 1.148 178 L CA 0.702 55.579 54.840 0.062 0.000 0.825 178 L CB -0.916 41.134 42.059 -0.014 0.000 0.937 178 L HN 0.294 nan 8.230 nan 0.000 0.450 179 G N -1.491 107.388 108.800 0.132 0.000 2.471 179 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.219 179 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.219 179 G C 1.298 176.370 174.900 0.286 0.000 1.125 179 G CA 0.942 46.125 45.100 0.138 0.000 0.775 179 G HN 0.488 nan 8.290 nan 0.000 0.548 180 C N -2.676 116.822 119.300 0.330 0.000 3.273 180 C HA 0.426 4.886 4.460 -0.000 0.000 0.294 180 C C 2.871 178.040 174.990 0.298 0.000 2.302 180 C CA 1.453 60.754 59.018 0.471 0.000 1.481 180 C CB -0.511 27.453 27.740 0.373 0.000 1.652 180 C HN 0.359 nan 8.230 nan 0.000 0.650 181 G N 0.536 109.446 108.800 0.184 0.000 2.480 181 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.216 181 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.216 181 G C 1.346 176.303 174.900 0.095 0.000 1.200 181 G CA 1.523 46.705 45.100 0.136 0.000 0.782 181 G HN 0.592 nan 8.290 nan 0.000 0.554 182 F N 2.130 122.066 119.950 -0.024 0.000 2.075 182 F HA -0.093 4.434 4.527 -0.000 0.000 0.297 182 F C 2.971 178.714 175.800 -0.094 0.000 1.113 182 F CA 2.014 59.952 58.000 -0.103 0.000 1.218 182 F CB -0.385 38.475 39.000 -0.234 0.000 0.984 182 F HN 0.159 nan 8.300 nan 0.000 0.472 183 S N -0.342 115.297 115.700 -0.103 0.000 2.383 183 S HA -0.204 4.266 4.470 -0.000 0.000 0.229 183 S C 1.939 176.449 174.600 -0.149 0.000 1.030 183 S CA 1.771 59.838 58.200 -0.222 0.000 1.002 183 S CB -0.748 62.191 63.200 -0.435 0.000 0.829 183 S HN 0.507 nan 8.310 nan 0.000 0.467 184 T N 1.468 115.944 114.554 -0.131 0.000 2.701 184 T HA -0.029 4.321 4.350 -0.000 0.000 0.263 184 T C 2.106 176.750 174.700 -0.093 0.000 1.040 184 T CA 1.387 63.444 62.100 -0.070 0.000 1.147 184 T CB -0.882 68.031 68.868 0.075 0.000 0.865 184 T HN 0.540 nan 8.240 nan 0.000 0.426 185 G N -0.310 108.425 108.800 -0.108 0.000 2.404 185 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.215 185 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.215 185 G C 1.421 176.219 174.900 -0.170 0.000 1.174 185 G CA 0.616 45.650 45.100 -0.110 0.000 0.780 185 G HN 0.486 nan 8.290 nan 0.000 0.537 186 Y N 1.829 121.834 120.300 -0.491 0.000 2.114 186 Y HA -0.023 4.527 4.550 -0.000 0.000 0.284 186 Y C 2.834 178.594 175.900 -0.233 0.000 1.143 186 Y CA 1.749 59.548 58.100 -0.501 0.000 1.135 186 Y CB -0.536 37.241 38.460 -1.138 0.000 0.980 186 Y HN 0.130 nan 8.280 nan 0.000 0.499 187 G N -0.605 108.163 108.800 -0.053 0.000 2.422 187 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.218 187 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.218 187 G C 1.812 176.446 174.900 -0.444 0.000 1.140 187 G CA 0.810 45.677 45.100 -0.389 0.000 0.775 187 G HN 0.594 nan 8.290 nan 0.000 0.545 188 A N 1.281 123.934 122.820 -0.279 0.000 1.908 188 A HA 0.210 4.530 4.320 -0.000 0.000 0.218 188 A C 2.814 180.260 177.584 -0.231 0.000 1.181 188 A CA 2.335 54.246 52.037 -0.209 0.000 0.627 188 A CB -0.795 18.140 19.000 -0.107 0.000 0.818 188 A HN 0.742 nan 8.150 nan 0.000 0.445 189 A N -0.311 122.356 122.820 -0.255 0.000 1.873 189 A HA -0.030 4.290 4.320 -0.000 0.000 0.215 189 A C 2.142 179.513 177.584 -0.354 0.000 1.186 189 A CA 1.584 53.450 52.037 -0.285 0.000 0.616 189 A CB -0.515 18.320 19.000 -0.274 0.000 0.823 189 A HN 0.498 nan 8.150 nan 0.000 0.442 190 I N -0.572 119.757 120.570 -0.402 0.000 2.339 190 I HA -0.125 4.045 4.170 -0.000 0.000 0.245 190 I C 1.936 177.833 176.117 -0.367 0.000 1.096 190 I CA 0.971 62.038 61.300 -0.388 0.000 1.408 190 I CB -0.256 37.496 38.000 -0.414 0.000 1.092 190 I HN 0.278 nan 8.210 nan 0.000 0.423 191 N N 0.611 119.044 118.700 -0.445 0.000 2.436 191 N HA 0.002 4.742 4.740 -0.000 0.000 0.178 191 N C 1.376 176.721 175.510 -0.276 0.000 1.026 191 N CA 0.944 53.747 53.050 -0.412 0.000 0.880 191 N CB -0.221 37.890 38.487 -0.626 0.000 1.061 191 N HN 0.358 nan 8.380 nan 0.000 0.434 192 N N 0.888 119.436 118.700 -0.253 0.000 2.333 192 N HA 0.147 4.887 4.740 -0.000 0.000 0.183 192 N C 1.744 177.186 175.510 -0.113 0.000 1.030 192 N CA 0.834 53.790 53.050 -0.157 0.000 0.867 192 N CB -0.070 38.339 38.487 -0.130 0.000 1.027 192 N HN 0.081 nan 8.380 nan 0.000 0.435 193 A N 1.115 123.855 122.820 -0.133 0.000 1.930 193 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 193 A C 0.506 178.001 177.584 -0.147 0.000 1.175 193 A CA 1.043 53.029 52.037 -0.085 0.000 0.627 193 A CB -0.326 18.598 19.000 -0.126 0.000 0.815 193 A HN 0.301 nan 8.150 nan 0.000 0.443 194 K N -1.196 119.046 120.400 -0.263 0.000 3.239 194 K HA -0.105 4.215 4.320 -0.000 0.000 0.270 194 K C -0.465 175.821 176.600 -0.523 0.000 1.049 194 K CA 0.329 56.452 56.287 -0.274 0.000 0.769 194 K CB -2.213 30.219 32.500 -0.114 0.000 1.305 194 K HN 0.254 nan 8.250 nan 0.000 0.469 195 V N 1.511 120.928 119.914 -0.829 0.000 2.644 195 V HA -0.048 4.072 4.120 -0.000 0.000 0.305 195 V C 1.289 177.065 176.094 -0.531 0.000 1.053 195 V CA 0.969 62.552 62.300 -1.194 0.000 1.186 195 V CB 0.708 32.084 31.823 -0.745 0.000 0.895 195 V HN 0.500 nan 8.190 nan 0.000 0.490 196 T N 4.253 118.626 114.554 -0.302 0.000 2.945 196 T HA 0.569 4.919 4.350 -0.000 0.000 0.286 196 T C -2.803 171.892 174.700 -0.007 0.000 1.025 196 T CA -2.491 59.582 62.100 -0.046 0.000 1.039 196 T CB 1.751 70.680 68.868 0.102 0.000 1.068 196 T HN 0.424 nan 8.240 nan 0.000 0.497 197 P HA 0.290 nan 4.420 nan 0.000 0.264 197 P C 1.139 178.452 177.300 0.022 0.000 1.193 197 P CA 1.046 64.146 63.100 -0.000 0.000 0.763 197 P CB 0.182 31.879 31.700 -0.007 0.000 0.810 198 G N 1.733 110.550 108.800 0.029 0.000 2.176 198 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.253 198 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.253 198 G C 0.425 175.366 174.900 0.069 0.000 0.979 198 G CA 0.330 45.452 45.100 0.038 0.000 0.641 198 G HN 0.791 nan 8.290 nan 0.000 0.530 199 S N -0.114 115.653 115.700 0.111 0.000 2.624 199 S HA 0.696 5.166 4.470 -0.000 0.000 0.263 199 S C 0.337 175.036 174.600 0.166 0.000 1.287 199 S CA 0.637 58.953 58.200 0.193 0.000 0.990 199 S CB 1.582 65.026 63.200 0.407 0.000 0.950 199 S HN 1.574 nan 8.310 nan 0.000 0.561 200 T N -1.532 113.133 114.554 0.186 0.000 2.824 200 T HA 0.668 5.018 4.350 -0.000 0.000 0.280 200 T C -0.387 174.424 174.700 0.185 0.000 0.995 200 T CA -0.815 61.367 62.100 0.138 0.000 1.009 200 T CB 0.059 68.981 68.868 0.090 0.000 0.955 200 T HN 0.756 nan 8.240 nan 0.000 0.452 201 C N 2.157 121.538 119.300 0.134 0.000 2.634 201 C HA 0.949 5.409 4.460 -0.000 0.000 0.313 201 C C 0.317 175.345 174.990 0.064 0.000 1.198 201 C CA -0.854 58.249 59.018 0.143 0.000 1.605 201 C CB 1.006 28.814 27.740 0.113 0.000 2.196 201 C HN 1.227 nan 8.230 nan 0.000 0.486 202 A N 1.732 124.598 122.820 0.077 0.000 2.343 202 A HA 0.809 5.129 4.320 -0.000 0.000 0.316 202 A C -1.071 176.525 177.584 0.021 0.000 1.104 202 A CA -0.300 51.724 52.037 -0.020 0.000 0.768 202 A CB 0.832 19.822 19.000 -0.017 0.000 1.213 202 A HN 0.765 nan 8.150 nan 0.000 0.456 203 V N 2.855 122.715 119.914 -0.091 0.000 2.378 203 V HA 0.399 4.519 4.120 -0.000 0.000 0.288 203 V C -1.118 174.930 176.094 -0.077 0.000 1.016 203 V CA -0.249 62.058 62.300 0.012 0.000 0.840 203 V CB 0.694 32.529 31.823 0.020 0.000 0.994 203 V HN 0.708 nan 8.190 nan 0.000 0.431 204 F N 2.883 122.872 119.950 0.065 0.000 2.405 204 F HA 0.718 5.245 4.527 -0.000 0.000 0.355 204 F C 0.928 176.772 175.800 0.073 0.000 1.121 204 F CA -0.006 58.038 58.000 0.073 0.000 1.112 204 F CB 1.502 40.548 39.000 0.076 0.000 1.126 204 F HN 0.773 nan 8.300 nan 0.000 0.481 205 G N 4.168 113.087 108.800 0.199 0.000 3.409 205 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.686 205 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.686 205 G C -0.913 174.059 174.900 0.120 0.000 1.017 205 G CA -1.067 44.123 45.100 0.149 0.000 0.854 205 G HN 0.711 nan 8.290 nan 0.000 0.508 206 L N 3.001 124.295 121.223 0.118 0.000 3.100 206 L HA 0.484 4.824 4.340 -0.000 0.000 0.259 206 L C 1.509 178.440 176.870 0.102 0.000 1.316 206 L CA 0.061 54.970 54.840 0.114 0.000 0.992 206 L CB 0.152 42.301 42.059 0.150 0.000 1.390 206 L HN 0.765 nan 8.230 nan 0.000 0.550 207 G N -0.588 108.270 108.800 0.097 0.000 2.630 207 G HA2 0.366 4.326 3.960 -0.000 0.000 0.223 207 G HA3 0.366 4.326 3.960 -0.000 0.000 0.223 207 G C 1.020 175.977 174.900 0.095 0.000 1.434 207 G CA 0.284 45.442 45.100 0.096 0.000 1.057 207 G HN 0.260 nan 8.290 nan 0.000 0.570 208 G N -1.006 107.852 108.800 0.096 0.000 2.459 208 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.217 208 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.217 208 G C 1.680 176.637 174.900 0.094 0.000 1.183 208 G CA 1.571 46.729 45.100 0.096 0.000 0.776 208 G HN 0.402 nan 8.290 nan 0.000 0.552 209 V N 1.448 121.416 119.914 0.088 0.000 2.307 209 V HA -0.040 4.080 4.120 -0.000 0.000 0.245 209 V C 3.144 179.271 176.094 0.055 0.000 1.045 209 V CA 2.068 64.408 62.300 0.067 0.000 1.024 209 V CB -1.057 30.816 31.823 0.083 0.000 0.651 209 V HN 0.450 nan 8.190 nan 0.000 0.449 210 G N -0.352 108.493 108.800 0.075 0.000 2.418 210 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.217 210 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.217 210 G C 1.598 176.540 174.900 0.069 0.000 1.158 210 G CA 0.833 45.978 45.100 0.075 0.000 0.771 210 G HN 0.449 nan 8.290 nan 0.000 0.545 211 L N 0.847 122.119 121.223 0.083 0.000 2.083 211 L HA -0.085 4.254 4.340 -0.000 0.000 0.209 211 L C 3.142 180.074 176.870 0.103 0.000 1.083 211 L CA 1.159 56.055 54.840 0.095 0.000 0.752 211 L CB -0.279 41.844 42.059 0.106 0.000 0.899 211 L HN 0.185 nan 8.230 nan 0.000 0.433 212 S N -0.147 115.603 115.700 0.083 0.000 2.402 212 S HA -0.093 4.377 4.470 -0.000 0.000 0.229 212 S C 2.196 176.787 174.600 -0.014 0.000 1.021 212 S CA 1.003 59.218 58.200 0.024 0.000 0.974 212 S CB -0.172 62.948 63.200 -0.133 0.000 0.800 212 S HN 0.491 nan 8.310 nan 0.000 0.484 213 A N 1.259 124.070 122.820 -0.016 0.000 1.933 213 A HA -0.032 4.288 4.320 -0.000 0.000 0.218 213 A C 2.309 179.889 177.584 -0.006 0.000 1.175 213 A CA 1.342 53.360 52.037 -0.032 0.000 0.628 213 A CB -0.871 18.123 19.000 -0.010 0.000 0.814 213 A HN 0.334 nan 8.150 nan 0.000 0.444 214 V N 0.075 120.009 119.914 0.033 0.000 2.287 214 V HA -0.349 3.771 4.120 -0.000 0.000 0.248 214 V C 2.655 178.793 176.094 0.073 0.000 1.053 214 V CA 2.347 64.673 62.300 0.043 0.000 1.027 214 V CB -0.734 31.121 31.823 0.054 0.000 0.646 214 V HN 0.588 nan 8.190 nan 0.000 0.447 215 M N 0.083 119.765 119.600 0.136 0.000 2.149 215 M HA -0.126 4.354 4.480 -0.000 0.000 0.261 215 M C 2.247 178.687 176.300 0.234 0.000 1.064 215 M CA 2.126 57.571 55.300 0.242 0.000 1.102 215 M CB -0.896 31.925 32.600 0.369 0.000 1.369 215 M HN 0.513 nan 8.290 nan 0.000 0.408 216 G N -0.441 108.404 108.800 0.076 0.000 2.404 216 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.215 216 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.215 216 G C 1.508 176.287 174.900 -0.201 0.000 1.174 216 G CA 0.913 45.843 45.100 -0.283 0.000 0.780 216 G HN 0.467 nan 8.290 nan 0.000 0.537 217 C N 0.144 119.373 119.300 -0.119 0.000 2.413 217 C HA 0.016 4.476 4.460 -0.000 0.000 0.276 217 C C 2.731 177.689 174.990 -0.054 0.000 1.248 217 C CA 1.222 60.178 59.018 -0.103 0.000 1.742 217 C CB -0.624 27.084 27.740 -0.055 0.000 2.017 217 C HN 0.544 nan 8.230 nan 0.000 0.481 218 K N 1.052 121.452 120.400 0.000 0.000 2.026 218 K HA -0.123 4.196 4.320 -0.000 0.000 0.208 218 K C 2.171 178.793 176.600 0.036 0.000 1.048 218 K CA 1.564 57.871 56.287 0.033 0.000 0.929 218 K CB -0.323 32.219 32.500 0.070 0.000 0.713 218 K HN 0.402 nan 8.250 nan 0.000 0.439 219 A N 0.967 123.820 122.820 0.056 0.000 1.940 219 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 219 A C 2.207 179.786 177.584 -0.008 0.000 1.176 219 A CA 1.879 53.957 52.037 0.068 0.000 0.631 219 A CB -0.654 18.424 19.000 0.129 0.000 0.814 219 A HN 0.479 nan 8.150 nan 0.000 0.446 220 A N -2.081 120.691 122.820 -0.079 0.000 2.168 220 A HA 0.381 4.701 4.320 -0.000 0.000 0.215 220 A C 1.805 179.348 177.584 -0.068 0.000 1.152 220 A CA 1.391 53.364 52.037 -0.108 0.000 0.716 220 A CB -0.768 18.113 19.000 -0.197 0.000 0.794 220 A HN 1.910 nan 8.150 nan 0.000 0.465 221 G N -2.319 106.460 108.800 -0.035 0.000 2.148 221 G HA2 0.172 4.132 3.960 -0.000 0.000 0.203 221 G HA3 0.172 4.132 3.960 -0.000 0.000 0.203 221 G C 0.369 175.268 174.900 -0.003 0.000 0.993 221 G CA 0.099 45.192 45.100 -0.012 0.000 0.661 221 G HN 1.551 nan 8.290 nan 0.000 0.518 222 A N 0.605 123.420 122.820 -0.010 0.000 2.565 222 A HA 0.582 4.902 4.320 -0.000 0.000 0.237 222 A C 1.691 179.291 177.584 0.027 0.000 1.053 222 A CA 1.459 53.506 52.037 0.018 0.000 0.755 222 A CB 0.305 19.312 19.000 0.012 0.000 0.980 222 A HN 1.757 nan 8.150 nan 0.000 0.506 223 S N 1.914 117.637 115.700 0.039 0.000 2.486 223 S HA 0.152 4.621 4.470 -0.000 0.000 0.220 223 S C 0.804 175.421 174.600 0.028 0.000 1.011 223 S CA 0.404 58.623 58.200 0.031 0.000 0.921 223 S CB 0.062 63.282 63.200 0.033 0.000 0.785 223 S HN 0.777 nan 8.310 nan 0.000 0.517 224 R N 0.090 120.610 120.500 0.035 0.000 2.574 224 R HA 0.662 5.002 4.340 -0.000 0.000 0.288 224 R C -2.060 174.253 176.300 0.022 0.000 1.004 224 R CA -0.627 55.486 56.100 0.023 0.000 0.895 224 R CB 1.405 31.718 30.300 0.023 0.000 1.191 224 R HN 0.313 nan 8.270 nan 0.000 0.444 225 I N 6.132 126.703 120.570 0.001 0.000 2.468 225 I HA 0.338 4.508 4.170 -0.000 0.000 0.284 225 I C -0.529 175.560 176.117 -0.046 0.000 1.038 225 I CA -0.561 60.733 61.300 -0.009 0.000 1.083 225 I CB 1.969 39.968 38.000 -0.002 0.000 1.223 225 I HN 0.462 nan 8.210 nan 0.000 0.443 226 I N 5.380 125.909 120.570 -0.069 0.000 2.304 226 I HA 0.402 4.571 4.170 -0.000 0.000 0.291 226 I C 0.849 176.857 176.117 -0.182 0.000 1.018 226 I CA -0.247 60.973 61.300 -0.132 0.000 1.260 226 I CB 1.356 39.273 38.000 -0.138 0.000 1.390 226 I HN 0.610 nan 8.210 nan 0.000 0.475 227 G N 6.985 115.665 108.800 -0.201 0.000 2.338 227 G HA2 0.670 4.630 3.960 -0.000 0.000 0.298 227 G HA3 0.670 4.630 3.960 -0.000 0.000 0.298 227 G C -0.763 173.984 174.900 -0.256 0.000 1.140 227 G CA -0.296 44.691 45.100 -0.189 0.000 0.860 227 G HN 0.436 nan 8.290 nan 0.000 0.470 228 I N 2.062 122.500 120.570 -0.221 0.000 2.418 228 I HA 0.419 4.589 4.170 -0.000 0.000 0.287 228 I C -0.636 175.541 176.117 0.099 0.000 1.008 228 I CA -0.513 60.693 61.300 -0.157 0.000 1.104 228 I CB 2.239 39.938 38.000 -0.502 0.000 1.264 228 I HN 0.291 nan 8.210 nan 0.000 0.438 229 D N 4.468 125.056 120.400 0.314 0.000 2.753 229 D HA 0.390 5.030 4.640 -0.000 0.000 0.224 229 D C 0.630 177.040 176.300 0.184 0.000 1.213 229 D CA -0.455 53.693 54.000 0.246 0.000 0.833 229 D CB 2.469 43.398 40.800 0.215 0.000 1.607 229 D HN 0.527 nan 8.370 nan 0.000 0.463 230 I N -0.463 120.169 120.570 0.102 0.000 3.291 230 I HA 0.167 4.337 4.170 -0.000 0.000 0.279 230 I C 0.468 176.567 176.117 -0.030 0.000 1.294 230 I CA 0.222 61.554 61.300 0.054 0.000 1.428 230 I CB -0.069 37.967 38.000 0.059 0.000 1.070 230 I HN -0.051 nan 8.210 nan 0.000 0.478 231 N N 1.343 119.990 118.700 -0.088 0.000 2.609 231 N HA 0.212 4.952 4.740 -0.000 0.000 0.234 231 N C 0.502 175.732 175.510 -0.467 0.000 1.001 231 N CA -0.138 52.805 53.050 -0.179 0.000 0.926 231 N CB 1.228 39.660 38.487 -0.091 0.000 1.130 231 N HN 0.020 nan 8.380 nan 0.000 0.510 232 S N 2.207 117.537 115.700 -0.617 0.000 2.442 232 S HA -0.102 4.367 4.470 -0.000 0.000 0.236 232 S C 1.196 175.319 174.600 -0.795 0.000 1.007 232 S CA 0.817 58.294 58.200 -1.206 0.000 0.965 232 S CB -0.017 62.839 63.200 -0.574 0.000 0.773 232 S HN 0.676 nan 8.310 nan 0.000 0.504 233 E N 0.902 120.874 120.200 -0.380 0.000 2.333 233 E HA -0.092 4.258 4.350 -0.000 0.000 0.198 233 E C 1.503 178.025 176.600 -0.129 0.000 1.007 233 E CA 0.559 56.849 56.400 -0.184 0.000 0.845 233 E CB 0.019 29.660 29.700 -0.099 0.000 0.766 233 E HN 0.247 nan 8.360 nan 0.000 0.507 234 K N 0.100 120.391 120.400 -0.182 0.000 2.432 234 K HA -0.021 4.299 4.320 -0.000 0.000 0.196 234 K C 1.455 178.151 176.600 0.160 0.000 1.038 234 K CA 0.484 56.767 56.287 -0.007 0.000 0.986 234 K CB -0.032 32.486 32.500 0.029 0.000 0.782 234 K HN 0.135 nan 8.250 nan 0.000 0.485 235 F N 0.647 120.608 119.950 0.018 0.000 2.259 235 F HA -0.095 4.432 4.527 -0.000 0.000 0.298 235 F C 2.335 178.144 175.800 0.015 0.000 1.088 235 F CA -0.040 57.967 58.000 0.012 0.000 1.358 235 F CB -1.316 37.688 39.000 0.007 0.000 1.040 235 F HN -0.282 nan 8.300 nan 0.000 0.505 236 V N 0.253 120.284 119.914 0.195 0.000 2.255 236 V HA -0.331 3.789 4.120 -0.000 0.000 0.247 236 V C 2.528 178.679 176.094 0.095 0.000 1.051 236 V CA 2.221 64.590 62.300 0.116 0.000 1.018 236 V CB -0.637 31.230 31.823 0.073 0.000 0.641 236 V HN 0.200 nan 8.190 nan 0.000 0.445 237 K N -0.303 120.152 120.400 0.091 0.000 2.097 237 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 237 K C 2.165 178.818 176.600 0.089 0.000 1.049 237 K CA 1.387 57.721 56.287 0.079 0.000 0.933 237 K CB -0.361 32.182 32.500 0.072 0.000 0.717 237 K HN 0.463 nan 8.250 nan 0.000 0.442 238 A N 1.077 123.963 122.820 0.110 0.000 1.902 238 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 238 A C 1.873 179.494 177.584 0.061 0.000 1.181 238 A CA 1.660 53.752 52.037 0.092 0.000 0.623 238 A CB -0.324 18.741 19.000 0.109 0.000 0.818 238 A HN 0.246 nan 8.150 nan 0.000 0.443 239 K N -0.384 120.051 120.400 0.058 0.000 2.097 239 K HA -0.002 4.318 4.320 -0.000 0.000 0.205 239 K C 2.201 178.826 176.600 0.042 0.000 1.050 239 K CA 0.996 57.303 56.287 0.034 0.000 0.938 239 K CB -0.292 32.226 32.500 0.029 0.000 0.718 239 K HN 0.431 nan 8.250 nan 0.000 0.442 240 A N 0.887 123.738 122.820 0.052 0.000 2.019 240 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 240 A C 1.787 179.406 177.584 0.059 0.000 1.164 240 A CA 1.226 53.294 52.037 0.051 0.000 0.644 240 A CB -0.368 18.662 19.000 0.051 0.000 0.805 240 A HN 0.197 nan 8.150 nan 0.000 0.449 241 L N -2.227 119.037 121.223 0.069 0.000 2.607 241 L HA 0.316 4.656 4.340 -0.000 0.000 0.228 241 L C 1.490 178.410 176.870 0.083 0.000 1.123 241 L CA 0.555 55.447 54.840 0.088 0.000 0.890 241 L CB 0.287 42.410 42.059 0.106 0.000 1.103 241 L HN 0.538 nan 8.230 nan 0.000 0.468 242 G N -0.402 108.434 108.800 0.059 0.000 2.425 242 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.177 242 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.177 242 G C 0.357 175.273 174.900 0.026 0.000 0.999 242 G CA -0.224 44.904 45.100 0.047 0.000 0.723 242 G HN 0.290 nan 8.290 nan 0.000 0.491 243 A N 1.201 124.031 122.820 0.017 0.000 2.524 243 A HA 0.562 4.882 4.320 -0.000 0.000 0.250 243 A C 1.642 179.212 177.584 -0.023 0.000 1.078 243 A CA 1.616 53.645 52.037 -0.013 0.000 0.761 243 A CB 0.237 19.218 19.000 -0.033 0.000 1.012 243 A HN 1.303 nan 8.150 nan 0.000 0.500 244 T N -0.487 114.049 114.554 -0.031 0.000 3.054 244 T HA 0.187 4.537 4.350 -0.000 0.000 0.259 244 T C -0.005 174.661 174.700 -0.057 0.000 1.092 244 T CA 1.098 63.180 62.100 -0.030 0.000 1.121 244 T CB -0.279 68.578 68.868 -0.018 0.000 0.912 244 T HN 0.635 nan 8.240 nan 0.000 0.489 245 D N -0.694 119.650 120.400 -0.092 0.000 2.756 245 D HA 0.627 5.267 4.640 -0.000 0.000 0.226 245 D C -1.526 174.630 176.300 -0.239 0.000 1.186 245 D CA -0.463 53.454 54.000 -0.139 0.000 0.845 245 D CB 1.858 42.586 40.800 -0.120 0.000 1.610 245 D HN 0.183 nan 8.370 nan 0.000 0.465 246 C N 1.588 120.668 119.300 -0.367 0.000 2.609 246 C HA 0.686 5.146 4.460 -0.000 0.000 0.313 246 C C -1.089 173.436 174.990 -0.776 0.000 1.175 246 C CA -0.638 57.937 59.018 -0.738 0.000 1.434 246 C CB 0.379 27.392 27.740 -1.212 0.000 2.005 246 C HN 0.472 nan 8.230 nan 0.000 0.471 247 L N 3.480 124.306 121.223 -0.662 0.000 2.408 247 L HA 0.521 4.860 4.340 -0.000 0.000 0.268 247 L C -0.548 176.371 176.870 0.082 0.000 0.986 247 L CA -0.350 54.345 54.840 -0.243 0.000 0.820 247 L CB 1.591 43.565 42.059 -0.141 0.000 1.303 247 L HN 0.592 nan 8.230 nan 0.000 0.411 248 N N 3.272 122.147 118.700 0.292 0.000 2.425 248 N HA 0.330 5.070 4.740 -0.000 0.000 0.268 248 N C -2.089 173.517 175.510 0.160 0.000 0.991 248 N CA -1.994 51.249 53.050 0.321 0.000 0.931 248 N CB 2.274 40.938 38.487 0.296 0.000 1.130 248 N HN 0.229 nan 8.380 nan 0.000 0.493 249 P HA -0.044 nan 4.420 nan 0.000 0.219 249 P C 0.700 178.052 177.300 0.087 0.000 1.146 249 P CA 1.167 64.334 63.100 0.111 0.000 0.808 249 P CB 0.347 32.125 31.700 0.130 0.000 0.779 250 R N -0.775 119.774 120.500 0.083 0.000 2.280 250 R HA -0.047 4.293 4.340 -0.000 0.000 0.207 250 R C 1.214 177.548 176.300 0.056 0.000 1.043 250 R CA 0.797 56.933 56.100 0.061 0.000 1.006 250 R CB -0.511 29.818 30.300 0.049 0.000 0.885 250 R HN 0.216 nan 8.270 nan 0.000 0.467 251 D N 0.210 120.651 120.400 0.068 0.000 2.269 251 D HA 0.037 4.677 4.640 -0.000 0.000 0.208 251 D C 0.341 176.669 176.300 0.046 0.000 0.963 251 D CA 1.007 55.043 54.000 0.060 0.000 0.864 251 D CB 0.330 41.175 40.800 0.077 0.000 0.936 251 D HN 0.114 nan 8.370 nan 0.000 0.505 252 L N -2.295 118.955 121.223 0.046 0.000 2.371 252 L HA 0.399 4.739 4.340 -0.000 0.000 0.262 252 L C 1.607 178.498 176.870 0.035 0.000 1.006 252 L CA -0.833 54.028 54.840 0.036 0.000 0.818 252 L CB 1.670 43.750 42.059 0.034 0.000 1.354 252 L HN -0.053 nan 8.230 nan 0.000 0.415 253 H N 1.227 120.314 119.070 0.028 0.000 2.423 253 H HA 0.008 4.564 4.556 -0.000 0.000 0.297 253 H C 1.095 176.439 175.328 0.027 0.000 1.075 253 H CA 1.342 57.405 56.048 0.026 0.000 1.342 253 H CB -0.008 29.766 29.762 0.020 0.000 1.395 253 H HN 0.528 nan 8.280 nan 0.000 0.530 254 K N 1.880 122.295 120.400 0.026 0.000 2.447 254 K HA 0.092 4.412 4.320 -0.000 0.000 0.281 254 K C -2.661 173.961 176.600 0.037 0.000 1.031 254 K CA -1.600 54.703 56.287 0.027 0.000 1.019 254 K CB 0.368 32.882 32.500 0.023 0.000 0.918 254 K HN 0.230 nan 8.250 nan 0.000 0.476 255 P HA -0.086 nan 4.420 nan 0.000 0.265 255 P C 0.557 177.897 177.300 0.066 0.000 1.193 255 P CA -0.121 63.010 63.100 0.051 0.000 0.765 255 P CB 0.455 32.180 31.700 0.042 0.000 0.823 256 I N 3.221 123.848 120.570 0.094 0.000 2.194 256 I HA -0.313 3.857 4.170 -0.000 0.000 0.246 256 I C 2.154 178.349 176.117 0.131 0.000 1.093 256 I CA 1.718 63.089 61.300 0.119 0.000 1.355 256 I CB -0.673 37.435 38.000 0.179 0.000 1.046 256 I HN 0.422 nan 8.210 nan 0.000 0.413 257 Q N 0.195 120.082 119.800 0.146 0.000 2.135 257 Q HA -0.269 4.071 4.340 -0.000 0.000 0.204 257 Q C 1.830 177.873 176.000 0.072 0.000 0.981 257 Q CA 2.145 58.026 55.803 0.129 0.000 0.856 257 Q CB -0.931 27.863 28.738 0.093 0.000 0.902 257 Q HN 0.647 nan 8.270 nan 0.000 0.425 258 E N 0.663 120.893 120.200 0.051 0.000 2.152 258 E HA -0.055 4.295 4.350 -0.000 0.000 0.192 258 E C 2.257 178.872 176.600 0.024 0.000 0.983 258 E CA 0.955 57.373 56.400 0.029 0.000 0.818 258 E CB 0.120 29.832 29.700 0.021 0.000 0.758 258 E HN 0.162 nan 8.360 nan 0.000 0.467 259 V N 1.492 121.424 119.914 0.031 0.000 2.343 259 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 259 V C 2.218 178.319 176.094 0.012 0.000 1.051 259 V CA 1.556 63.868 62.300 0.020 0.000 1.036 259 V CB -0.385 31.451 31.823 0.022 0.000 0.654 259 V HN 0.255 nan 8.190 nan 0.000 0.451 260 I N -0.468 120.116 120.570 0.023 0.000 2.252 260 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 260 I C 2.293 178.415 176.117 0.009 0.000 1.102 260 I CA 1.713 63.022 61.300 0.014 0.000 1.385 260 I CB -0.305 37.721 38.000 0.042 0.000 1.064 260 I HN 0.214 nan 8.210 nan 0.000 0.414 261 I N 0.574 121.151 120.570 0.013 0.000 2.208 261 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 261 I C 2.452 178.564 176.117 -0.008 0.000 1.097 261 I CA 1.586 62.884 61.300 -0.004 0.000 1.363 261 I CB -0.349 37.646 38.000 -0.008 0.000 1.051 261 I HN 0.258 nan 8.210 nan 0.000 0.413 262 E N 0.304 120.502 120.200 -0.003 0.000 2.072 262 E HA -0.242 4.108 4.350 -0.000 0.000 0.191 262 E C 2.129 178.726 176.600 -0.005 0.000 0.985 262 E CA 1.027 57.425 56.400 -0.004 0.000 0.801 262 E CB -0.139 29.560 29.700 -0.001 0.000 0.750 262 E HN 0.272 nan 8.360 nan 0.000 0.452 263 L N 0.967 122.186 121.223 -0.006 0.000 2.083 263 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 263 L C 2.369 179.235 176.870 -0.006 0.000 1.083 263 L CA 2.067 56.902 54.840 -0.009 0.000 0.752 263 L CB -0.437 41.612 42.059 -0.016 0.000 0.899 263 L HN 0.187 nan 8.230 nan 0.000 0.433 264 T N -5.160 109.391 114.554 -0.005 0.000 3.086 264 T HA 0.115 4.465 4.350 -0.000 0.000 0.250 264 T C 0.675 175.374 174.700 -0.001 0.000 1.074 264 T CA -0.124 61.976 62.100 0.000 0.000 0.988 264 T CB -0.116 68.753 68.868 0.001 0.000 0.988 264 T HN 0.138 nan 8.240 nan 0.000 0.530 265 K N 0.861 121.257 120.400 -0.006 0.000 3.257 265 K HA -0.094 4.226 4.320 -0.000 0.000 0.270 265 K C 0.994 177.580 176.600 -0.023 0.000 0.984 265 K CA 0.877 57.158 56.287 -0.010 0.000 0.739 265 K CB -1.881 30.618 32.500 -0.001 0.000 1.351 265 K HN 0.864 nan 8.250 nan 0.000 0.463 266 G N -2.186 106.592 108.800 -0.037 0.000 2.672 266 G HA2 0.355 4.315 3.960 -0.000 0.000 0.197 266 G HA3 0.355 4.315 3.960 -0.000 0.000 0.197 266 G C 0.564 175.409 174.900 -0.092 0.000 0.995 266 G CA 0.152 45.210 45.100 -0.070 0.000 0.754 266 G HN 1.415 nan 8.290 nan 0.000 0.505 267 G N -1.558 107.205 108.800 -0.062 0.000 2.440 267 G HA2 0.454 4.413 3.960 -0.000 0.000 0.684 267 G HA3 0.454 4.413 3.960 -0.000 0.000 0.684 267 G C -0.031 174.837 174.900 -0.053 0.000 1.309 267 G CA 0.122 45.187 45.100 -0.059 0.000 0.931 267 G HN 1.829 nan 8.290 nan 0.000 0.612 268 V N -1.577 118.320 119.914 -0.028 0.000 3.036 268 V HA 0.665 4.785 4.120 -0.000 0.000 0.308 268 V C 1.085 177.142 176.094 -0.062 0.000 1.070 268 V CA 0.574 62.873 62.300 -0.003 0.000 1.056 268 V CB 1.640 33.492 31.823 0.047 0.000 1.084 268 V HN 0.693 nan 8.190 nan 0.000 0.471 269 D N 0.841 121.218 120.400 -0.038 0.000 2.123 269 D HA 0.070 4.710 4.640 -0.000 0.000 0.200 269 D C 0.012 175.957 176.300 -0.592 0.000 0.976 269 D CA 1.909 55.762 54.000 -0.245 0.000 0.831 269 D CB -0.003 40.696 40.800 -0.169 0.000 0.974 269 D HN 0.576 nan 8.370 nan 0.000 0.469 270 F N -0.069 119.918 119.950 0.062 0.000 2.562 270 F HA 0.545 5.072 4.527 -0.000 0.000 0.319 270 F C -0.147 175.679 175.800 0.044 0.000 1.154 270 F CA -1.167 56.853 58.000 0.034 0.000 0.931 270 F CB 1.930 40.941 39.000 0.018 0.000 1.198 270 F HN -0.263 nan 8.300 nan 0.000 0.444 271 A N 3.852 126.784 122.820 0.186 0.000 2.330 271 A HA 0.935 5.255 4.320 -0.000 0.000 0.327 271 A C -1.450 176.236 177.584 0.171 0.000 1.155 271 A CA -0.609 51.555 52.037 0.212 0.000 0.803 271 A CB 0.959 20.091 19.000 0.220 0.000 1.208 271 A HN 0.678 nan 8.150 nan 0.000 0.477 272 L N 1.957 123.314 121.223 0.225 0.000 2.376 272 L HA 0.379 4.719 4.340 -0.000 0.000 0.275 272 L C -0.634 176.396 176.870 0.266 0.000 0.987 272 L CA -0.260 54.682 54.840 0.170 0.000 0.828 272 L CB 1.986 44.109 42.059 0.107 0.000 1.249 272 L HN 0.683 nan 8.230 nan 0.000 0.409 273 D N 1.882 122.416 120.400 0.224 0.000 2.441 273 D HA 0.208 4.848 4.640 -0.000 0.000 0.221 273 D C -0.085 176.330 176.300 0.191 0.000 1.156 273 D CA -0.201 53.937 54.000 0.229 0.000 0.896 273 D CB 0.786 41.713 40.800 0.213 0.000 1.028 273 D HN 0.554 nan 8.370 nan 0.000 0.509 274 C N 3.574 122.986 119.300 0.187 0.000 2.563 274 C HA 0.646 5.106 4.460 -0.000 0.000 0.307 274 C C 1.464 176.518 174.990 0.107 0.000 1.371 274 C CA 0.038 59.136 59.018 0.133 0.000 1.772 274 C CB -1.313 26.498 27.740 0.117 0.000 2.283 274 C HN 0.700 nan 8.230 nan 0.000 0.570 275 A N 0.462 123.343 122.820 0.101 0.000 2.068 275 A HA 0.741 5.061 4.320 -0.000 0.000 0.206 275 A C 0.991 178.568 177.584 -0.012 0.000 1.822 275 A CA 0.878 52.941 52.037 0.044 0.000 0.899 275 A CB -0.520 18.533 19.000 0.088 0.000 1.251 275 A HN 1.315 nan 8.150 nan 0.000 0.599 276 G N -2.307 106.495 108.800 0.004 0.000 2.617 276 G HA2 0.577 4.537 3.960 -0.000 0.000 0.686 276 G HA3 0.577 4.537 3.960 -0.000 0.000 0.686 276 G C 0.517 175.389 174.900 -0.047 0.000 1.214 276 G CA 0.043 45.126 45.100 -0.029 0.000 0.796 276 G HN 2.577 nan 8.290 nan 0.000 0.654 277 G N -0.709 108.048 108.800 -0.072 0.000 2.541 277 G HA2 0.367 4.327 3.960 -0.000 0.000 0.686 277 G HA3 0.367 4.327 3.960 -0.000 0.000 0.686 277 G C 0.992 175.831 174.900 -0.101 0.000 1.286 277 G CA 0.488 45.547 45.100 -0.069 0.000 0.894 277 G HN 1.934 nan 8.290 nan 0.000 0.575 278 S N -0.115 115.535 115.700 -0.084 0.000 2.382 278 S HA -0.072 4.398 4.470 -0.000 0.000 0.228 278 S C 2.028 176.581 174.600 -0.078 0.000 1.027 278 S CA 1.912 60.056 58.200 -0.092 0.000 0.991 278 S CB -0.162 63.002 63.200 -0.061 0.000 0.823 278 S HN 0.607 nan 8.310 nan 0.000 0.469 279 E N 1.072 121.241 120.200 -0.051 0.000 2.072 279 E HA -0.067 4.283 4.350 -0.000 0.000 0.190 279 E C 2.551 179.108 176.600 -0.071 0.000 0.982 279 E CA 1.559 57.937 56.400 -0.037 0.000 0.803 279 E CB -0.930 28.768 29.700 -0.003 0.000 0.755 279 E HN 0.751 nan 8.360 nan 0.000 0.453 280 T N -0.953 113.551 114.554 -0.083 0.000 2.821 280 T HA -0.064 4.286 4.350 -0.000 0.000 0.267 280 T C 2.141 176.690 174.700 -0.252 0.000 1.046 280 T CA 0.939 62.938 62.100 -0.168 0.000 1.139 280 T CB -0.223 68.611 68.868 -0.058 0.000 0.871 280 T HN -0.002 nan 8.240 nan 0.000 0.454 281 M N 1.042 120.548 119.600 -0.157 0.000 2.086 281 M HA -0.033 4.447 4.480 -0.000 0.000 0.261 281 M C 2.608 178.896 176.300 -0.019 0.000 1.067 281 M CA 1.965 57.202 55.300 -0.105 0.000 1.116 281 M CB -0.377 31.996 32.600 -0.378 0.000 1.348 281 M HN 0.257 nan 8.290 nan 0.000 0.407 282 K N 0.570 120.927 120.400 -0.072 0.000 2.026 282 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 282 K C 1.929 178.486 176.600 -0.072 0.000 1.048 282 K CA 1.608 57.875 56.287 -0.034 0.000 0.929 282 K CB -0.151 32.336 32.500 -0.023 0.000 0.713 282 K HN 0.258 nan 8.250 nan 0.000 0.439 283 A N 0.899 123.621 122.820 -0.164 0.000 1.898 283 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 283 A C 2.352 179.724 177.584 -0.354 0.000 1.181 283 A CA 1.786 53.702 52.037 -0.202 0.000 0.620 283 A CB -0.916 17.975 19.000 -0.181 0.000 0.819 283 A HN 0.498 nan 8.150 nan 0.000 0.442 284 A N -0.450 121.973 122.820 -0.661 0.000 1.877 284 A HA -0.056 4.263 4.320 -0.000 0.000 0.216 284 A C 2.148 179.676 177.584 -0.093 0.000 1.186 284 A CA 1.806 53.567 52.037 -0.460 0.000 0.620 284 A CB -0.660 18.129 19.000 -0.351 0.000 0.822 284 A HN 0.660 nan 8.150 nan 0.000 0.443 285 L N 0.089 121.291 121.223 -0.035 0.000 2.017 285 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 285 L C 1.617 178.480 176.870 -0.012 0.000 1.073 285 L CA 2.552 57.387 54.840 -0.008 0.000 0.745 285 L CB -0.745 41.352 42.059 0.063 0.000 0.894 285 L HN 0.330 nan 8.230 nan 0.000 0.432 286 D N -0.920 119.478 120.400 -0.004 0.000 2.178 286 D HA -0.183 4.457 4.640 -0.000 0.000 0.201 286 D C 2.333 178.639 176.300 0.010 0.000 0.980 286 D CA 1.564 55.566 54.000 0.005 0.000 0.842 286 D CB -0.472 40.336 40.800 0.013 0.000 0.948 286 D HN 0.669 nan 8.370 nan 0.000 0.472 287 C N 0.477 119.803 119.300 0.044 0.000 2.522 287 C HA 0.139 4.599 4.460 -0.000 0.000 0.271 287 C C 1.339 176.344 174.990 0.026 0.000 1.425 287 C CA -0.040 59.024 59.018 0.075 0.000 1.751 287 C CB -1.710 26.155 27.740 0.209 0.000 1.775 287 C HN 0.224 nan 8.230 nan 0.000 0.557 288 T N -0.351 114.195 114.554 -0.014 0.000 2.913 288 T HA 0.327 4.677 4.350 -0.000 0.000 0.297 288 T C 0.109 174.721 174.700 -0.147 0.000 1.029 288 T CA 0.289 62.342 62.100 -0.078 0.000 1.104 288 T CB 0.823 69.632 68.868 -0.098 0.000 0.964 288 T HN 0.473 nan 8.240 nan 0.000 0.532 289 T N 1.791 116.204 114.554 -0.235 0.000 2.940 289 T HA 0.427 4.777 4.350 -0.000 0.000 0.309 289 T C 0.771 175.224 174.700 -0.412 0.000 1.056 289 T CA -0.110 61.774 62.100 -0.360 0.000 1.137 289 T CB -0.420 68.121 68.868 -0.546 0.000 0.976 289 T HN 1.058 nan 8.240 nan 0.000 0.547 290 A N 3.091 125.691 122.820 -0.366 0.000 2.409 290 A HA 0.568 4.887 4.320 -0.000 0.000 0.246 290 A C 1.699 178.963 177.584 -0.532 0.000 1.099 290 A CA 0.371 52.209 52.037 -0.331 0.000 0.789 290 A CB -0.923 17.942 19.000 -0.225 0.000 1.053 290 A HN 1.994 nan 8.150 nan 0.000 0.503 291 G N -0.813 107.792 108.800 -0.326 0.000 3.909 291 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.218 291 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.218 291 G C 0.472 175.362 174.900 -0.017 0.000 1.404 291 G CA 1.380 46.349 45.100 -0.217 0.000 0.905 291 G HN 2.196 nan 8.290 nan 0.000 0.589 292 W N 0.957 122.203 121.300 -0.089 0.000 1.737 292 W HA 0.672 5.332 4.660 -0.000 0.000 0.262 292 W C 0.763 177.170 176.519 -0.186 0.000 0.852 292 W CA -0.471 56.803 57.345 -0.119 0.000 1.462 292 W CB -0.304 29.084 29.460 -0.120 0.000 1.005 292 W HN 0.829 nan 8.180 nan 0.000 0.472 293 G N 1.783 110.394 108.800 -0.315 0.000 2.414 293 G HA2 0.306 4.265 3.960 -0.000 0.000 0.236 293 G HA3 0.306 4.265 3.960 -0.000 0.000 0.236 293 G C -0.345 174.455 174.900 -0.168 0.000 1.293 293 G CA 0.439 45.378 45.100 -0.268 0.000 0.869 293 G HN 0.214 nan 8.290 nan 0.000 0.556 294 S N 0.203 115.791 115.700 -0.187 0.000 2.532 294 S HA 0.456 4.926 4.470 -0.000 0.000 0.299 294 S C -0.648 173.918 174.600 -0.056 0.000 1.105 294 S CA -0.782 57.366 58.200 -0.086 0.000 1.018 294 S CB 1.092 64.303 63.200 0.018 0.000 1.021 294 S HN 0.956 nan 8.310 nan 0.000 0.483 295 C N 4.909 124.133 119.300 -0.126 0.000 2.340 295 C HA 0.788 5.248 4.460 -0.000 0.000 0.323 295 C C -0.196 174.575 174.990 -0.365 0.000 1.260 295 C CA -0.117 58.767 59.018 -0.224 0.000 1.464 295 C CB -0.064 27.486 27.740 -0.318 0.000 2.156 295 C HN 0.899 nan 8.230 nan 0.000 0.476 296 T N 6.836 121.242 114.554 -0.247 0.000 2.770 296 T HA 0.494 4.844 4.350 -0.000 0.000 0.283 296 T C -0.695 173.921 174.700 -0.141 0.000 0.988 296 T CA -0.037 61.939 62.100 -0.207 0.000 0.957 296 T CB 0.289 69.123 68.868 -0.056 0.000 0.930 296 T HN 0.466 nan 8.240 nan 0.000 0.443 297 F N 3.037 123.002 119.950 0.025 0.000 2.420 297 F HA 0.481 5.008 4.527 -0.000 0.000 0.352 297 F C 1.097 176.922 175.800 0.042 0.000 1.108 297 F CA -1.392 56.622 58.000 0.023 0.000 1.162 297 F CB 0.283 39.291 39.000 0.012 0.000 1.118 297 F HN 0.500 nan 8.300 nan 0.000 0.510 298 I N 0.775 121.494 120.570 0.248 0.000 3.739 298 I HA 0.224 4.394 4.170 -0.000 0.000 0.272 298 I C 1.414 177.620 176.117 0.148 0.000 1.167 298 I CA 0.030 61.432 61.300 0.171 0.000 1.386 298 I CB -0.383 37.693 38.000 0.128 0.000 1.490 298 I HN 0.597 nan 8.210 nan 0.000 0.452 299 G N 2.452 111.325 108.800 0.123 0.000 2.483 299 G HA2 0.436 4.396 3.960 -0.000 0.000 0.248 299 G HA3 0.436 4.396 3.960 -0.000 0.000 0.248 299 G C -0.437 174.491 174.900 0.046 0.000 1.248 299 G CA 0.046 45.190 45.100 0.074 0.000 0.838 299 G HN 0.133 nan 8.290 nan 0.000 0.566 300 V N -1.101 118.838 119.914 0.041 0.000 3.040 300 V HA 0.960 5.080 4.120 -0.000 0.000 0.312 300 V C -0.126 175.985 176.094 0.028 0.000 1.115 300 V CA -0.859 61.465 62.300 0.040 0.000 0.998 300 V CB 1.633 33.515 31.823 0.097 0.000 1.042 300 V HN 1.546 nan 8.190 nan 0.000 0.433 301 A N 2.176 125.017 122.820 0.035 0.000 2.393 301 A HA 0.955 5.275 4.320 -0.000 0.000 0.306 301 A C 0.134 177.776 177.584 0.097 0.000 1.050 301 A CA -0.363 51.703 52.037 0.048 0.000 0.724 301 A CB 1.391 20.397 19.000 0.011 0.000 1.248 301 A HN 2.429 nan 8.150 nan 0.000 0.424 302 A N 1.038 123.945 122.820 0.145 0.000 2.548 302 A HA 0.471 4.791 4.320 -0.000 0.000 0.247 302 A C 1.574 179.222 177.584 0.107 0.000 1.067 302 A CA 1.001 53.153 52.037 0.192 0.000 0.757 302 A CB -0.729 18.399 19.000 0.214 0.000 0.996 302 A HN 2.796 nan 8.150 nan 0.000 0.504 303 G N 1.640 110.485 108.800 0.075 0.000 2.155 303 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.257 303 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.257 303 G C 0.607 175.511 174.900 0.007 0.000 0.983 303 G CA 0.752 45.868 45.100 0.026 0.000 0.676 303 G HN 1.678 nan 8.290 nan 0.000 0.528 304 S N -0.409 115.294 115.700 0.005 0.000 2.576 304 S HA 0.489 4.959 4.470 -0.000 0.000 0.276 304 S C 1.409 175.986 174.600 -0.039 0.000 1.339 304 S CA 0.042 58.230 58.200 -0.019 0.000 1.039 304 S CB 0.613 63.794 63.200 -0.031 0.000 0.902 304 S HN 0.236 nan 8.310 nan 0.000 0.516 305 K N 2.851 123.223 120.400 -0.046 0.000 2.387 305 K HA 0.202 4.522 4.320 -0.000 0.000 0.198 305 K C 1.348 177.901 176.600 -0.078 0.000 1.022 305 K CA 0.587 56.841 56.287 -0.055 0.000 1.128 305 K CB -0.413 32.061 32.500 -0.043 0.000 0.853 305 K HN 0.929 nan 8.250 nan 0.000 0.523 306 G N 1.838 110.579 108.800 -0.098 0.000 2.528 306 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.262 306 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.262 306 G C -0.916 173.894 174.900 -0.149 0.000 1.200 306 G CA -0.130 44.880 45.100 -0.150 0.000 0.951 306 G HN 0.255 nan 8.290 nan 0.000 0.566 307 L N 0.159 121.283 121.223 -0.165 0.000 2.410 307 L HA 0.715 5.055 4.340 -0.000 0.000 0.270 307 L C 0.494 177.300 176.870 -0.106 0.000 0.983 307 L CA -0.121 54.642 54.840 -0.128 0.000 0.822 307 L CB 2.090 44.058 42.059 -0.152 0.000 1.285 307 L HN 0.795 nan 8.230 nan 0.000 0.409 308 T N 4.148 118.644 114.554 -0.097 0.000 2.761 308 T HA 0.490 4.840 4.350 -0.000 0.000 0.296 308 T C -0.319 174.261 174.700 -0.200 0.000 0.934 308 T CA -0.152 61.841 62.100 -0.178 0.000 1.091 308 T CB 0.631 69.392 68.868 -0.178 0.000 0.896 308 T HN 0.356 nan 8.240 nan 0.000 0.515 309 V N 4.842 124.584 119.914 -0.286 0.000 2.495 309 V HA 0.521 4.641 4.120 -0.000 0.000 0.298 309 V C -0.571 175.287 176.094 -0.393 0.000 1.031 309 V CA -0.892 61.297 62.300 -0.185 0.000 0.871 309 V CB 1.171 32.959 31.823 -0.057 0.000 0.988 309 V HN 0.739 nan 8.190 nan 0.000 0.432 310 F N 5.760 125.712 119.950 0.004 0.000 2.425 310 F HA 0.475 5.002 4.527 -0.000 0.000 0.331 310 F C -1.034 174.765 175.800 -0.001 0.000 1.085 310 F CA -2.055 55.944 58.000 -0.001 0.000 1.028 310 F CB 1.546 40.544 39.000 -0.004 0.000 1.177 310 F HN 0.339 nan 8.300 nan 0.000 0.487 311 P HA -0.171 nan 4.420 nan 0.000 0.218 311 P C 0.820 178.168 177.300 0.079 0.000 1.148 311 P CA 1.515 64.666 63.100 0.086 0.000 0.822 311 P CB 0.292 32.033 31.700 0.069 0.000 0.784 312 E N 0.585 120.845 120.200 0.099 0.000 2.160 312 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 312 E C 1.990 178.614 176.600 0.041 0.000 0.991 312 E CA 1.190 57.622 56.400 0.052 0.000 0.810 312 E CB -0.738 28.979 29.700 0.029 0.000 0.742 312 E HN 0.483 nan 8.360 nan 0.000 0.466 313 E N -0.332 119.911 120.200 0.072 0.000 2.204 313 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 313 E C 1.353 177.962 176.600 0.016 0.000 0.990 313 E CA 0.578 57.006 56.400 0.047 0.000 0.821 313 E CB 0.094 29.845 29.700 0.086 0.000 0.750 313 E HN 0.160 nan 8.360 nan 0.000 0.477 314 L N -0.072 121.163 121.223 0.021 0.000 2.316 314 L HA 0.065 4.405 4.340 -0.000 0.000 0.207 314 L C 2.181 179.051 176.870 -0.001 0.000 1.070 314 L CA 0.830 55.672 54.840 0.004 0.000 0.820 314 L CB -0.706 41.358 42.059 0.009 0.000 0.992 314 L HN 0.150 nan 8.230 nan 0.000 0.466 315 I N 1.047 121.621 120.570 0.007 0.000 2.248 315 I HA -0.317 3.853 4.170 -0.000 0.000 0.248 315 I C 2.268 178.380 176.117 -0.008 0.000 1.107 315 I CA 1.548 62.850 61.300 0.004 0.000 1.373 315 I CB -0.150 37.855 38.000 0.009 0.000 1.055 315 I HN 0.246 nan 8.210 nan 0.000 0.418 316 I N -1.346 119.213 120.570 -0.020 0.000 3.334 316 I HA 0.219 4.389 4.170 -0.000 0.000 0.282 316 I C 1.112 177.193 176.117 -0.059 0.000 1.313 316 I CA 0.726 62.002 61.300 -0.041 0.000 1.396 316 I CB -0.484 37.483 38.000 -0.054 0.000 1.054 316 I HN 0.244 nan 8.210 nan 0.000 0.495 317 G N 1.396 110.169 108.800 -0.045 0.000 2.468 317 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.143 317 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.143 317 G C -0.348 174.515 174.900 -0.062 0.000 1.065 317 G CA -0.769 44.307 45.100 -0.039 0.000 0.776 317 G HN 0.331 nan 8.290 nan 0.000 0.486 318 R N -0.004 120.463 120.500 -0.055 0.000 2.598 318 R HA 0.839 5.179 4.340 -0.000 0.000 0.279 318 R C 0.144 176.419 176.300 -0.042 0.000 0.984 318 R CA -0.109 55.952 56.100 -0.065 0.000 0.999 318 R CB 1.297 31.557 30.300 -0.067 0.000 1.114 318 R HN 0.153 nan 8.270 nan 0.000 0.493 319 T N 2.388 116.912 114.554 -0.051 0.000 2.841 319 T HA 0.587 4.937 4.350 -0.000 0.000 0.283 319 T C -0.271 174.378 174.700 -0.085 0.000 1.000 319 T CA -0.523 61.552 62.100 -0.042 0.000 0.977 319 T CB 0.907 69.766 68.868 -0.015 0.000 0.979 319 T HN 0.281 nan 8.240 nan 0.000 0.446 320 I N 4.098 124.612 120.570 -0.094 0.000 2.433 320 I HA 0.527 4.697 4.170 -0.000 0.000 0.292 320 I C -0.305 175.732 176.117 -0.133 0.000 1.001 320 I CA -0.809 60.382 61.300 -0.182 0.000 1.119 320 I CB 1.744 39.651 38.000 -0.155 0.000 1.289 320 I HN 0.726 nan 8.210 nan 0.000 0.438 321 N N 3.825 122.414 118.700 -0.185 0.000 3.316 321 N HA 0.830 5.570 4.740 -0.000 0.000 0.300 321 N C -0.849 174.618 175.510 -0.072 0.000 1.567 321 N CA -0.731 52.269 53.050 -0.085 0.000 0.821 321 N CB 1.425 39.881 38.487 -0.051 0.000 1.748 321 N HN 0.625 nan 8.380 nan 0.000 0.603 322 G N -2.040 106.765 108.800 0.008 0.000 2.727 322 G HA2 0.601 4.561 3.960 -0.000 0.000 0.289 322 G HA3 0.601 4.561 3.960 -0.000 0.000 0.289 322 G C -1.699 173.238 174.900 0.062 0.000 1.418 322 G CA -0.536 44.609 45.100 0.074 0.000 0.818 322 G HN 0.630 nan 8.290 nan 0.000 0.486 323 T N -0.768 113.848 114.554 0.104 0.000 2.893 323 T HA 0.629 4.979 4.350 -0.000 0.000 0.291 323 T C -2.010 172.831 174.700 0.235 0.000 1.028 323 T CA -0.464 61.696 62.100 0.101 0.000 0.995 323 T CB 1.212 70.097 68.868 0.028 0.000 1.051 323 T HN 0.570 nan 8.240 nan 0.000 0.470 324 F N 6.025 126.020 119.950 0.075 0.000 2.496 324 F HA 0.554 5.081 4.527 -0.000 0.000 0.341 324 F C -0.186 175.764 175.800 0.250 0.000 1.134 324 F CA -1.519 56.583 58.000 0.171 0.000 0.968 324 F CB 0.598 39.678 39.000 0.133 0.000 1.205 324 F HN 0.762 nan 8.300 nan 0.000 0.436 325 F N 5.380 125.158 119.950 -0.287 0.000 3.067 325 F HA -0.183 4.343 4.527 -0.000 0.000 0.279 325 F C 1.163 176.937 175.800 -0.044 0.000 0.945 325 F CA 1.093 58.950 58.000 -0.237 0.000 0.948 325 F CB -0.892 37.721 39.000 -0.645 0.000 0.898 325 F HN 1.169 nan 8.300 nan 0.000 0.746 326 G N 0.060 108.758 108.800 -0.171 0.000 2.180 326 G HA2 0.066 4.026 3.960 -0.000 0.000 0.263 326 G HA3 0.066 4.026 3.960 -0.000 0.000 0.263 326 G C 2.198 176.730 174.900 -0.614 0.000 0.989 326 G CA 1.160 46.053 45.100 -0.345 0.000 0.692 326 G HN 2.388 nan 8.290 nan 0.000 0.526 327 G N -2.358 106.244 108.800 -0.331 0.000 2.155 327 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.257 327 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.257 327 G C 0.386 175.097 174.900 -0.316 0.000 0.983 327 G CA 0.593 45.511 45.100 -0.303 0.000 0.676 327 G HN 1.194 nan 8.290 nan 0.000 0.528 328 W N 1.327 122.568 121.300 -0.098 0.000 2.311 328 W HA 0.568 5.228 4.660 -0.000 0.000 0.310 328 W C 0.789 177.352 176.519 0.073 0.000 1.274 328 W CA -1.032 56.278 57.345 -0.059 0.000 1.215 328 W CB 0.740 30.083 29.460 -0.195 0.000 1.227 328 W HN -0.184 nan 8.180 nan 0.000 0.523 329 K N 2.987 123.570 120.400 0.305 0.000 2.307 329 K HA -0.025 4.295 4.320 -0.000 0.000 0.285 329 K C 1.221 177.966 176.600 0.241 0.000 1.073 329 K CA 0.271 56.696 56.287 0.229 0.000 0.996 329 K CB 0.622 33.224 32.500 0.169 0.000 0.994 329 K HN 0.686 nan 8.250 nan 0.000 0.452 330 S N 1.880 117.720 115.700 0.233 0.000 2.351 330 S HA -0.159 4.311 4.470 -0.000 0.000 0.220 330 S C 1.927 176.602 174.600 0.126 0.000 1.035 330 S CA 1.214 59.557 58.200 0.239 0.000 1.031 330 S CB -0.411 62.807 63.200 0.029 0.000 0.928 330 S HN 0.318 nan 8.310 nan 0.000 0.433 331 V N 2.904 122.859 119.914 0.069 0.000 2.407 331 V HA -0.139 3.981 4.120 -0.000 0.000 0.248 331 V C 2.294 178.418 176.094 0.049 0.000 1.055 331 V CA 2.142 64.466 62.300 0.040 0.000 1.049 331 V CB -0.838 31.003 31.823 0.030 0.000 0.662 331 V HN 0.453 nan 8.190 nan 0.000 0.455 332 D N -0.454 119.988 120.400 0.071 0.000 2.183 332 D HA -0.039 4.601 4.640 -0.000 0.000 0.205 332 D C 2.409 178.745 176.300 0.060 0.000 0.962 332 D CA 1.300 55.340 54.000 0.066 0.000 0.849 332 D CB 0.029 40.877 40.800 0.080 0.000 0.978 332 D HN 0.374 nan 8.370 nan 0.000 0.488 333 S N 0.387 116.134 115.700 0.078 0.000 2.425 333 S HA 0.021 4.491 4.470 -0.000 0.000 0.225 333 S C 1.984 176.517 174.600 -0.112 0.000 1.024 333 S CA -0.011 58.196 58.200 0.012 0.000 0.951 333 S CB 0.371 63.638 63.200 0.111 0.000 0.796 333 S HN 0.159 nan 8.310 nan 0.000 0.498 334 I N 2.373 122.912 120.570 -0.052 0.000 2.179 334 I HA -0.059 4.111 4.170 -0.000 0.000 0.242 334 I C -0.975 175.113 176.117 -0.048 0.000 1.088 334 I CA 1.075 62.336 61.300 -0.064 0.000 1.357 334 I CB -2.342 35.671 38.000 0.022 0.000 1.051 334 I HN 0.151 nan 8.210 nan 0.000 0.409 335 P HA -0.161 nan 4.420 nan 0.000 0.218 335 P C 1.573 178.862 177.300 -0.017 0.000 1.148 335 P CA 1.573 64.666 63.100 -0.012 0.000 0.822 335 P CB -0.064 31.636 31.700 -0.001 0.000 0.784 336 K N -0.718 119.665 120.400 -0.029 0.000 2.097 336 K HA -0.029 4.291 4.320 -0.000 0.000 0.205 336 K C 2.039 178.622 176.600 -0.030 0.000 1.050 336 K CA 0.982 57.254 56.287 -0.025 0.000 0.938 336 K CB -0.589 31.901 32.500 -0.017 0.000 0.718 336 K HN 0.169 nan 8.250 nan 0.000 0.442 337 L N 0.564 121.742 121.223 -0.074 0.000 2.093 337 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 337 L C 2.269 179.192 176.870 0.087 0.000 1.085 337 L CA 0.666 55.508 54.840 0.003 0.000 0.755 337 L CB -0.361 41.604 42.059 -0.157 0.000 0.904 337 L HN -0.022 nan 8.230 nan 0.000 0.435 338 V N -0.463 119.466 119.914 0.025 0.000 2.295 338 V HA -0.303 3.816 4.120 -0.000 0.000 0.246 338 V C 2.547 178.660 176.094 0.031 0.000 1.049 338 V CA 2.415 64.743 62.300 0.047 0.000 1.024 338 V CB -0.745 31.091 31.823 0.022 0.000 0.648 338 V HN 0.477 nan 8.190 nan 0.000 0.447 339 T N -0.496 114.053 114.554 -0.008 0.000 2.746 339 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 339 T C 1.654 176.297 174.700 -0.096 0.000 1.039 339 T CA 1.616 63.690 62.100 -0.044 0.000 1.142 339 T CB -0.403 68.446 68.868 -0.032 0.000 0.866 339 T HN 0.484 nan 8.240 nan 0.000 0.444 340 D N 0.230 120.574 120.400 -0.094 0.000 2.123 340 D HA -0.110 4.530 4.640 -0.000 0.000 0.196 340 D C 1.722 177.724 176.300 -0.497 0.000 0.992 340 D CA 1.063 54.930 54.000 -0.221 0.000 0.833 340 D CB -0.452 40.288 40.800 -0.099 0.000 0.954 340 D HN 0.427 nan 8.370 nan 0.000 0.455 341 Y N 1.906 121.842 120.300 -0.606 0.000 2.181 341 Y HA -0.190 4.360 4.550 -0.000 0.000 0.288 341 Y C 2.201 177.878 175.900 -0.370 0.000 1.146 341 Y CA 1.656 59.371 58.100 -0.642 0.000 1.164 341 Y CB -0.185 38.078 38.460 -0.329 0.000 0.982 341 Y HN -0.172 nan 8.280 nan 0.000 0.515 342 K N 0.057 120.220 120.400 -0.395 0.000 2.103 342 K HA -0.206 4.114 4.320 -0.000 0.000 0.207 342 K C 0.928 177.324 176.600 -0.340 0.000 1.048 342 K CA 1.792 57.854 56.287 -0.375 0.000 0.930 342 K CB -0.252 32.136 32.500 -0.187 0.000 0.716 342 K HN 0.329 nan 8.250 nan 0.000 0.444 343 N N 1.235 119.759 118.700 -0.293 0.000 2.370 343 N HA -0.012 4.728 4.740 -0.000 0.000 0.198 343 N C -0.544 174.805 175.510 -0.267 0.000 1.156 343 N CA 0.355 53.265 53.050 -0.234 0.000 0.839 343 N CB 0.426 38.812 38.487 -0.167 0.000 0.989 343 N HN 0.119 nan 8.380 nan 0.000 0.468 344 K N -0.443 119.730 120.400 -0.378 0.000 3.129 344 K HA -0.207 4.113 4.320 -0.000 0.000 0.273 344 K C 1.003 177.428 176.600 -0.291 0.000 1.123 344 K CA 0.422 56.508 56.287 -0.336 0.000 0.800 344 K CB -1.084 31.283 32.500 -0.221 0.000 1.238 344 K HN 0.156 nan 8.250 nan 0.000 0.492 345 K N -0.104 120.030 120.400 -0.443 0.000 2.217 345 K HA -0.040 4.280 4.320 -0.000 0.000 0.202 345 K C 0.275 176.796 176.600 -0.132 0.000 1.051 345 K CA 1.417 57.530 56.287 -0.291 0.000 0.952 345 K CB 0.160 32.480 32.500 -0.301 0.000 0.736 345 K HN 0.304 nan 8.250 nan 0.000 0.453 346 F N -2.356 117.580 119.950 -0.024 0.000 2.686 346 F HA 0.366 4.893 4.527 -0.000 0.000 0.311 346 F C -0.880 174.896 175.800 -0.039 0.000 1.128 346 F CA -1.897 56.089 58.000 -0.025 0.000 0.946 346 F CB 0.243 39.179 39.000 -0.106 0.000 1.336 346 F HN -0.357 nan 8.300 nan 0.000 0.457 347 N N 1.953 120.810 118.700 0.261 0.000 2.767 347 N HA 0.320 5.060 4.740 -0.000 0.000 0.238 347 N C 0.287 175.866 175.510 0.114 0.000 1.083 347 N CA -0.211 52.936 53.050 0.162 0.000 0.964 347 N CB 0.489 39.051 38.487 0.124 0.000 1.252 347 N HN 0.848 nan 8.380 nan 0.000 0.512 348 L N 1.138 122.405 121.223 0.073 0.000 2.156 348 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 348 L C 0.992 177.837 176.870 -0.042 0.000 1.095 348 L CA 0.736 55.495 54.840 -0.135 0.000 0.770 348 L CB 0.022 41.778 42.059 -0.506 0.000 0.914 348 L HN 0.325 nan 8.230 nan 0.000 0.439 349 D N 0.539 120.967 120.400 0.048 0.000 2.182 349 D HA -0.171 4.469 4.640 -0.000 0.000 0.201 349 D C 2.216 178.534 176.300 0.029 0.000 0.986 349 D CA 1.309 55.334 54.000 0.042 0.000 0.847 349 D CB -0.042 40.798 40.800 0.067 0.000 0.942 349 D HN 0.279 nan 8.370 nan 0.000 0.467 350 A N 0.341 123.187 122.820 0.044 0.000 1.978 350 A HA -0.128 4.192 4.320 -0.000 0.000 0.220 350 A C 2.172 179.782 177.584 0.043 0.000 1.170 350 A CA 0.873 52.937 52.037 0.045 0.000 0.636 350 A CB -0.674 18.366 19.000 0.067 0.000 0.810 350 A HN 0.260 nan 8.150 nan 0.000 0.448 351 L N -0.369 120.880 121.223 0.042 0.000 2.291 351 L HA -0.014 4.326 4.340 -0.000 0.000 0.214 351 L C 0.117 177.006 176.870 0.033 0.000 1.120 351 L CA 0.030 54.899 54.840 0.048 0.000 0.799 351 L CB -0.268 41.825 42.059 0.056 0.000 0.925 351 L HN 0.097 nan 8.230 nan 0.000 0.446 352 V N 0.528 120.451 119.914 0.014 0.000 2.389 352 V HA 0.050 4.170 4.120 -0.000 0.000 0.264 352 V C 1.252 177.334 176.094 -0.020 0.000 1.049 352 V CA 0.425 62.729 62.300 0.006 0.000 0.932 352 V CB 0.907 32.728 31.823 -0.002 0.000 1.011 352 V HN 0.363 nan 8.190 nan 0.000 0.475 353 T N 0.597 115.136 114.554 -0.026 0.000 2.990 353 T HA 0.242 4.592 4.350 -0.000 0.000 0.249 353 T C 0.407 174.830 174.700 -0.462 0.000 1.039 353 T CA 0.262 62.254 62.100 -0.180 0.000 1.036 353 T CB 0.092 68.901 68.868 -0.099 0.000 0.994 353 T HN 0.648 nan 8.240 nan 0.000 0.489 354 H N -0.042 119.020 119.070 -0.013 0.000 2.996 354 H HA 0.666 5.222 4.556 -0.000 0.000 0.368 354 H C -1.193 174.120 175.328 -0.024 0.000 1.185 354 H CA -0.611 55.424 56.048 -0.021 0.000 1.160 354 H CB 2.262 32.006 29.762 -0.031 0.000 1.820 354 H HN 0.015 nan 8.280 nan 0.000 0.547 355 T N 3.117 117.727 114.554 0.094 0.000 2.881 355 T HA 0.594 4.944 4.350 -0.000 0.000 0.290 355 T C -0.890 173.826 174.700 0.026 0.000 1.000 355 T CA -0.705 61.420 62.100 0.041 0.000 0.978 355 T CB 0.747 69.627 68.868 0.021 0.000 0.997 355 T HN 0.257 nan 8.240 nan 0.000 0.443 356 L N 3.800 125.020 121.223 -0.005 0.000 2.376 356 L HA 0.609 4.949 4.340 -0.000 0.000 0.258 356 L C -2.401 174.441 176.870 -0.047 0.000 1.013 356 L CA -2.783 52.038 54.840 -0.032 0.000 0.822 356 L CB 2.752 44.770 42.059 -0.068 0.000 1.388 356 L HN 0.357 nan 8.230 nan 0.000 0.413 357 P HA 0.013 nan 4.420 nan 0.000 0.271 357 P C 0.500 177.745 177.300 -0.092 0.000 1.218 357 P CA -0.168 62.909 63.100 -0.039 0.000 0.780 357 P CB 0.692 32.382 31.700 -0.016 0.000 0.901 358 F N 3.115 122.895 119.950 -0.284 0.000 2.192 358 F HA -0.248 4.279 4.527 -0.000 0.000 0.301 358 F C 1.716 177.351 175.800 -0.275 0.000 1.079 358 F CA 2.352 60.089 58.000 -0.439 0.000 1.303 358 F CB -0.453 38.016 39.000 -0.886 0.000 1.024 358 F HN 0.294 nan 8.300 nan 0.000 0.494 359 D N -0.440 119.870 120.400 -0.150 0.000 2.350 359 D HA -0.168 4.472 4.640 -0.000 0.000 0.216 359 D C 1.015 177.183 176.300 -0.219 0.000 0.968 359 D CA 0.809 54.710 54.000 -0.165 0.000 0.894 359 D CB -0.716 40.071 40.800 -0.022 0.000 0.909 359 D HN 0.253 nan 8.370 nan 0.000 0.520 360 K N 0.465 120.730 120.400 -0.226 0.000 2.520 360 K HA 0.176 4.496 4.320 -0.000 0.000 0.205 360 K C 1.600 178.043 176.600 -0.262 0.000 1.035 360 K CA -0.353 55.815 56.287 -0.197 0.000 1.188 360 K CB 0.166 32.587 32.500 -0.132 0.000 0.894 360 K HN 0.294 nan 8.250 nan 0.000 0.497 361 I N 0.791 121.104 120.570 -0.430 0.000 2.248 361 I HA -0.346 3.824 4.170 -0.000 0.000 0.248 361 I C 1.622 177.646 176.117 -0.156 0.000 1.107 361 I CA 1.365 62.390 61.300 -0.458 0.000 1.373 361 I CB 0.169 37.670 38.000 -0.833 0.000 1.055 361 I HN 0.077 nan 8.210 nan 0.000 0.418 362 S N 0.449 116.057 115.700 -0.154 0.000 2.399 362 S HA -0.217 4.253 4.470 -0.000 0.000 0.231 362 S C 1.704 176.294 174.600 -0.017 0.000 1.022 362 S CA 1.553 59.711 58.200 -0.071 0.000 0.983 362 S CB -0.324 62.799 63.200 -0.128 0.000 0.803 362 S HN 0.571 nan 8.310 nan 0.000 0.480 363 E N 1.187 121.341 120.200 -0.075 0.000 2.153 363 E HA -0.079 4.271 4.350 -0.000 0.000 0.194 363 E C 2.309 178.844 176.600 -0.107 0.000 0.988 363 E CA 0.885 57.233 56.400 -0.086 0.000 0.811 363 E CB -0.220 29.417 29.700 -0.105 0.000 0.746 363 E HN 0.525 nan 8.360 nan 0.000 0.466 364 A N 0.742 123.490 122.820 -0.119 0.000 1.902 364 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 364 A C 1.851 179.327 177.584 -0.179 0.000 1.181 364 A CA 1.078 53.007 52.037 -0.181 0.000 0.623 364 A CB -0.702 18.158 19.000 -0.233 0.000 0.818 364 A HN 0.167 nan 8.150 nan 0.000 0.443 365 F N 0.748 120.600 119.950 -0.163 0.000 2.134 365 F HA -0.178 4.349 4.527 -0.000 0.000 0.299 365 F C 2.156 177.885 175.800 -0.119 0.000 1.097 365 F CA 1.783 59.703 58.000 -0.134 0.000 1.264 365 F CB -0.309 38.615 39.000 -0.126 0.000 1.001 365 F HN 0.209 nan 8.300 nan 0.000 0.479 366 D N 0.268 120.707 120.400 0.065 0.000 2.097 366 D HA -0.160 4.480 4.640 -0.000 0.000 0.195 366 D C 2.475 178.747 176.300 -0.047 0.000 0.989 366 D CA 1.184 55.183 54.000 -0.001 0.000 0.827 366 D CB -0.712 40.072 40.800 -0.026 0.000 0.966 366 D HN 0.215 nan 8.370 nan 0.000 0.456 367 L N 0.212 121.370 121.223 -0.107 0.000 2.042 367 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 367 L C 2.568 179.381 176.870 -0.095 0.000 1.076 367 L CA 0.983 55.730 54.840 -0.155 0.000 0.749 367 L CB -0.306 41.556 42.059 -0.329 0.000 0.893 367 L HN 0.076 nan 8.230 nan 0.000 0.432 368 M N -0.208 119.333 119.600 -0.099 0.000 2.099 368 M HA -0.185 4.295 4.480 -0.000 0.000 0.262 368 M C 2.017 178.307 176.300 -0.017 0.000 1.067 368 M CA 1.725 56.982 55.300 -0.071 0.000 1.124 368 M CB -0.156 32.346 32.600 -0.164 0.000 1.353 368 M HN 0.212 nan 8.290 nan 0.000 0.410 369 N N 0.689 119.380 118.700 -0.016 0.000 2.149 369 N HA -0.207 4.533 4.740 -0.000 0.000 0.188 369 N C 1.442 176.968 175.510 0.028 0.000 1.019 369 N CA 1.577 54.642 53.050 0.025 0.000 0.857 369 N CB -0.481 38.024 38.487 0.030 0.000 0.997 369 N HN 0.623 nan 8.380 nan 0.000 0.426 370 Q N -0.659 119.144 119.800 0.006 0.000 2.451 370 Q HA 0.194 4.534 4.340 -0.000 0.000 0.206 370 Q C 0.635 176.642 176.000 0.010 0.000 0.947 370 Q CA 0.349 56.155 55.803 0.005 0.000 0.937 370 Q CB 0.356 29.088 28.738 -0.009 0.000 1.025 370 Q HN 0.431 nan 8.270 nan 0.000 0.511 371 G N 1.423 110.234 108.800 0.019 0.000 2.176 371 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.252 371 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.252 371 G C 0.594 175.509 174.900 0.025 0.000 1.024 371 G CA 0.608 45.723 45.100 0.026 0.000 0.755 371 G HN 0.318 nan 8.290 nan 0.000 0.507 372 K N -0.266 120.149 120.400 0.024 0.000 2.352 372 K HA 0.219 4.539 4.320 -0.000 0.000 0.194 372 K C 1.438 178.127 176.600 0.150 0.000 1.038 372 K CA 0.915 57.238 56.287 0.060 0.000 1.023 372 K CB 0.376 32.893 32.500 0.030 0.000 0.840 372 K HN 0.597 nan 8.250 nan 0.000 0.519 373 S N -0.731 115.029 115.700 0.101 0.000 2.648 373 S HA 0.455 4.925 4.470 -0.000 0.000 0.305 373 S C 0.718 175.384 174.600 0.110 0.000 1.094 373 S CA -0.872 57.434 58.200 0.177 0.000 0.983 373 S CB 1.455 64.705 63.200 0.083 0.000 1.101 373 S HN -0.043 nan 8.310 nan 0.000 0.514 374 I N -0.015 120.624 120.570 0.115 0.000 3.649 374 I HA 0.348 4.518 4.170 -0.000 0.000 0.234 374 I C 0.630 176.790 176.117 0.071 0.000 1.053 374 I CA -0.045 61.305 61.300 0.083 0.000 1.538 374 I CB 0.117 38.162 38.000 0.075 0.000 1.445 374 I HN 0.376 nan 8.210 nan 0.000 0.464 375 R N 1.060 121.602 120.500 0.070 0.000 2.534 375 R HA 0.479 4.819 4.340 -0.000 0.000 0.301 375 R C -1.220 175.119 176.300 0.064 0.000 0.961 375 R CA -0.411 55.718 56.100 0.049 0.000 0.871 375 R CB 1.659 31.982 30.300 0.038 0.000 1.170 375 R HN 0.084 nan 8.270 nan 0.000 0.446 376 T N 4.079 118.652 114.554 0.032 0.000 2.749 376 T HA 0.406 4.756 4.350 -0.000 0.000 0.287 376 T C 0.567 175.271 174.700 0.007 0.000 0.970 376 T CA -0.521 61.598 62.100 0.033 0.000 0.980 376 T CB 0.827 69.671 68.868 -0.040 0.000 0.924 376 T HN 0.204 nan 8.240 nan 0.000 0.456 377 I N 4.547 125.129 120.570 0.021 0.000 2.352 377 I HA 0.267 4.437 4.170 -0.000 0.000 0.290 377 I C 0.119 176.235 176.117 -0.001 0.000 1.036 377 I CA -0.543 60.766 61.300 0.016 0.000 1.336 377 I CB 0.418 38.429 38.000 0.019 0.000 1.407 377 I HN 0.492 nan 8.210 nan 0.000 0.497 378 L N 6.736 127.957 121.223 -0.004 0.000 2.275 378 L HA 0.449 4.789 4.340 -0.000 0.000 0.288 378 L C -0.222 176.634 176.870 -0.023 0.000 1.046 378 L CA -0.520 54.297 54.840 -0.038 0.000 0.805 378 L CB 1.409 43.432 42.059 -0.060 0.000 1.193 378 L HN 0.312 nan 8.230 nan 0.000 0.426 379 I N 3.432 123.981 120.570 -0.036 0.000 2.339 379 I HA 0.300 4.470 4.170 -0.000 0.000 0.290 379 I C 0.252 176.355 176.117 -0.023 0.000 0.994 379 I CA -0.368 60.933 61.300 0.002 0.000 1.191 379 I CB 0.983 38.999 38.000 0.026 0.000 1.343 379 I HN 0.345 nan 8.210 nan 0.000 0.458 380 F N 0.000 119.968 119.950 0.030 0.000 2.286 380 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 380 F CA 0.000 57.992 58.000 -0.013 0.000 1.383 380 F CB 0.000 38.914 39.000 -0.144 0.000 1.145 380 F HN 0.000 nan 8.300 nan 0.000 0.574