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 3mdo_1_A DATA FIRST_RESID 24 DATA SEQUENCE NIDKGIFPKA FCKIIPDILG GDPEYCNIXH ADGAGTKSSL AYXYWKETGD DATA SEQUENCE LSVWKGIAQD ALIXNIDDLL CVGAVDNILV SSTIGRNKLL VPGEVISAII DATA SEQUENCE NGTDELLAEL REXGVGCYAT GGETADVGDL VRTIIVDSTV TCRXKRSDVI DATA SEQUENCE DNKNIQGGDV IVGLASSGQA TYEKEYNGGX GSNGLTSARH DVFSKYLAKK DATA SEQUENCE YPESYDAAVP KELVYSGGLK LTDKIEELGI DAGKXVLSPT RTYAPVIKVL DATA SEQUENCE LDKLRSQIHG XVHCSGGAQT KVXHFVENKR VTKDNLFPIP PLFRTIQEQS DATA SEQUENCE GTDWSEXYKV FNXGHRXEIY IAPEHAEEVI GISKSFGIDA QIVGFVEEAD DATA SEQUENCE KNELIIESEK GRFTY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 24 N HA 0.000 nan 4.740 nan 0.000 0.220 24 N C 0.000 175.521 175.510 0.019 0.000 1.280 24 N CA 0.000 53.054 53.050 0.006 0.000 0.885 24 N CB 0.000 38.491 38.487 0.007 0.000 1.341 25 I N 1.006 121.587 120.570 0.020 0.000 3.555 25 I HA 0.294 4.464 4.170 -0.000 0.000 0.343 25 I C 1.120 177.248 176.117 0.019 0.000 1.426 25 I CA 0.328 61.643 61.300 0.026 0.000 1.157 25 I CB -0.559 37.456 38.000 0.026 0.000 1.526 25 I HN 0.118 nan 8.210 nan 0.000 0.461 26 D N 1.928 122.338 120.400 0.016 0.000 2.373 26 D HA 0.121 4.761 4.640 -0.000 0.000 0.265 26 D C 1.992 178.300 176.300 0.013 0.000 1.316 26 D CA 0.893 54.899 54.000 0.009 0.000 1.005 26 D CB 0.010 40.812 40.800 0.004 0.000 0.936 26 D HN 0.307 nan 8.370 nan 0.000 0.299 27 K N -0.393 120.015 120.400 0.014 0.000 2.437 27 K HA 0.586 4.905 4.320 -0.000 0.000 0.198 27 K C 1.402 178.030 176.600 0.047 0.000 1.024 27 K CA 1.192 57.493 56.287 0.023 0.000 1.148 27 K CB -0.717 31.794 32.500 0.017 0.000 0.860 27 K HN 1.870 nan 8.250 nan 0.000 0.515 28 G N 0.032 108.860 108.800 0.046 0.000 2.681 28 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.220 28 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.220 28 G C 0.745 175.677 174.900 0.052 0.000 1.353 28 G CA 0.036 45.177 45.100 0.069 0.000 0.872 28 G HN 0.965 nan 8.290 nan 0.000 0.557 29 I N -3.491 117.121 120.570 0.069 0.000 3.783 29 I HA 0.550 4.719 4.170 -0.000 0.000 0.310 29 I C 0.465 176.457 176.117 -0.209 0.000 1.274 29 I CA 0.243 61.503 61.300 -0.068 0.000 1.294 29 I CB 0.234 38.167 38.000 -0.113 0.000 1.051 29 I HN 0.152 nan 8.210 nan 0.000 0.435 30 F N 2.791 122.763 119.950 0.037 0.000 2.564 30 F HA 0.460 4.987 4.527 -0.000 0.000 0.361 30 F C -1.898 173.936 175.800 0.056 0.000 1.161 30 F CA -1.835 56.191 58.000 0.043 0.000 1.198 30 F CB 0.795 39.823 39.000 0.046 0.000 1.424 30 F HN -0.186 nan 8.300 nan 0.000 0.517 31 P HA -0.126 nan 4.420 nan 0.000 0.222 31 P C 0.761 178.153 177.300 0.154 0.000 1.147 31 P CA 1.224 64.397 63.100 0.122 0.000 0.790 31 P CB 0.227 31.965 31.700 0.063 0.000 0.780 32 K N -1.050 119.469 120.400 0.198 0.000 2.397 32 K HA 0.322 4.642 4.320 -0.000 0.000 0.202 32 K C 0.704 177.496 176.600 0.319 0.000 1.022 32 K CA -0.221 56.220 56.287 0.257 0.000 1.141 32 K CB 0.130 32.754 32.500 0.206 0.000 0.857 32 K HN 0.032 nan 8.250 nan 0.000 0.514 33 A N 0.020 122.997 122.820 0.261 0.000 2.332 33 A HA 0.152 4.472 4.320 -0.000 0.000 0.258 33 A C 0.634 178.362 177.584 0.239 0.000 1.087 33 A CA -0.356 51.787 52.037 0.176 0.000 0.802 33 A CB 0.020 19.080 19.000 0.100 0.000 1.042 33 A HN 0.349 nan 8.150 nan 0.000 0.489 34 F N 0.841 120.753 119.950 -0.063 0.000 2.171 34 F HA -0.074 4.453 4.527 -0.000 0.000 0.300 34 F C 0.951 176.827 175.800 0.126 0.000 1.090 34 F CA 0.960 58.911 58.000 -0.082 0.000 1.293 34 F CB -0.024 38.822 39.000 -0.257 0.000 1.013 34 F HN 0.455 nan 8.300 nan 0.000 0.486 35 C N 0.758 120.158 119.300 0.167 0.000 2.454 35 C HA 0.350 4.810 4.460 -0.000 0.000 0.336 35 C C 0.001 175.063 174.990 0.120 0.000 1.189 35 C CA -1.544 57.542 59.018 0.113 0.000 1.877 35 C CB 1.244 29.037 27.740 0.089 0.000 2.348 35 C HN 0.180 nan 8.230 nan 0.000 0.508 36 K N 1.923 122.397 120.400 0.123 0.000 2.416 36 K HA 0.389 4.709 4.320 -0.000 0.000 0.283 36 K C -0.997 175.679 176.600 0.126 0.000 1.037 36 K CA 0.404 56.761 56.287 0.118 0.000 0.995 36 K CB 0.180 32.736 32.500 0.093 0.000 0.938 36 K HN 0.566 nan 8.250 nan 0.000 0.475 37 I N 6.854 127.515 120.570 0.152 0.000 2.474 37 I HA 0.368 4.538 4.170 -0.000 0.000 0.294 37 I C 0.079 176.300 176.117 0.173 0.000 1.005 37 I CA -1.085 60.316 61.300 0.169 0.000 1.113 37 I CB 1.556 39.692 38.000 0.227 0.000 1.289 37 I HN 0.592 nan 8.210 nan 0.000 0.436 38 I N 3.286 123.940 120.570 0.141 0.000 3.067 38 I HA 0.733 4.903 4.170 -0.000 0.000 0.312 38 I C -2.781 173.405 176.117 0.115 0.000 1.073 38 I CA -2.734 58.632 61.300 0.110 0.000 1.016 38 I CB 1.742 39.790 38.000 0.079 0.000 1.227 38 I HN 0.180 nan 8.210 nan 0.000 0.456 39 P HA 0.036 nan 4.420 nan 0.000 0.272 39 P C -1.010 176.345 177.300 0.092 0.000 1.254 39 P CA 0.049 63.201 63.100 0.087 0.000 0.795 39 P CB 0.292 32.026 31.700 0.057 0.000 1.022 40 D N 0.923 121.384 120.400 0.103 0.000 2.600 40 D HA 0.017 4.657 4.640 -0.000 0.000 0.226 40 D C 1.038 177.372 176.300 0.058 0.000 1.119 40 D CA 0.136 54.196 54.000 0.099 0.000 1.051 40 D CB -0.840 40.045 40.800 0.142 0.000 1.106 40 D HN 0.037 nan 8.370 nan 0.000 0.491 41 I N 1.834 122.433 120.570 0.048 0.000 2.286 41 I HA -0.239 3.930 4.170 -0.000 0.000 0.248 41 I C 2.108 178.236 176.117 0.018 0.000 1.115 41 I CA 0.798 62.116 61.300 0.030 0.000 1.392 41 I CB -0.570 37.447 38.000 0.029 0.000 1.065 41 I HN 0.457 nan 8.210 nan 0.000 0.418 42 L N 0.098 121.332 121.223 0.017 0.000 2.056 42 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 42 L C 2.256 179.113 176.870 -0.021 0.000 1.078 42 L CA 1.592 56.432 54.840 -0.001 0.000 0.749 42 L CB -0.694 41.364 42.059 -0.001 0.000 0.901 42 L HN 0.315 nan 8.230 nan 0.000 0.433 43 G N -2.597 106.185 108.800 -0.029 0.000 3.079 43 G HA2 0.301 4.261 3.960 -0.000 0.000 0.233 43 G HA3 0.301 4.261 3.960 -0.000 0.000 0.233 43 G C 1.145 176.022 174.900 -0.038 0.000 1.062 43 G CA 0.459 45.521 45.100 -0.064 0.000 0.809 43 G HN 0.420 nan 8.290 nan 0.000 0.535 44 G N 0.299 109.097 108.800 -0.002 0.000 2.155 44 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.257 44 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.257 44 G C -0.090 174.830 174.900 0.033 0.000 0.983 44 G CA 0.446 45.554 45.100 0.013 0.000 0.676 44 G HN 0.579 nan 8.290 nan 0.000 0.528 45 D N -0.103 120.331 120.400 0.058 0.000 2.303 45 D HA 0.487 5.126 4.640 -0.000 0.000 0.236 45 D C -0.894 175.505 176.300 0.164 0.000 1.068 45 D CA -2.176 51.893 54.000 0.115 0.000 0.830 45 D CB 1.695 42.580 40.800 0.141 0.000 1.109 45 D HN 0.024 nan 8.370 nan 0.000 0.496 46 P HA -0.066 nan 4.420 nan 0.000 0.223 46 P C 0.660 178.016 177.300 0.092 0.000 1.144 46 P CA 0.832 63.985 63.100 0.088 0.000 0.783 46 P CB 0.418 32.151 31.700 0.055 0.000 0.771 47 E N -2.145 118.131 120.200 0.127 0.000 2.481 47 E HA -0.014 4.336 4.350 -0.000 0.000 0.195 47 E C 0.090 176.609 176.600 -0.134 0.000 1.047 47 E CA 0.489 56.897 56.400 0.013 0.000 0.867 47 E CB -0.021 29.675 29.700 -0.007 0.000 0.858 47 E HN 0.381 nan 8.360 nan 0.000 0.513 48 Y N -0.043 120.289 120.300 0.054 0.000 2.602 48 Y HA 0.286 4.836 4.550 -0.000 0.000 0.330 48 Y C 0.543 176.490 175.900 0.080 0.000 1.114 48 Y CA -1.109 57.026 58.100 0.059 0.000 1.182 48 Y CB 1.319 39.803 38.460 0.040 0.000 1.305 48 Y HN -0.011 nan 8.280 nan 0.000 0.502 49 C N -0.899 118.544 119.300 0.238 0.000 3.291 49 C HA 0.725 5.185 4.460 -0.000 0.000 0.316 49 C C -1.244 173.843 174.990 0.160 0.000 1.391 49 C CA -1.230 57.902 59.018 0.189 0.000 1.394 49 C CB 1.273 29.144 27.740 0.218 0.000 1.744 49 C HN 0.925 nan 8.230 nan 0.000 0.461 50 N N -0.247 118.530 118.700 0.128 0.000 2.292 50 N HA 0.859 5.599 4.740 -0.000 0.000 0.303 50 N C -1.268 174.298 175.510 0.093 0.000 1.140 50 N CA -0.569 52.541 53.050 0.100 0.000 0.788 50 N CB 1.961 40.498 38.487 0.082 0.000 1.361 50 N HN 0.672 nan 8.380 nan 0.000 0.489 54 A N 3.481 126.129 122.820 -0.286 0.000 2.401 54 A HA 0.673 4.993 4.320 -0.000 0.000 0.310 54 A C -1.063 176.421 177.584 -0.167 0.000 1.075 54 A CA -0.409 51.550 52.037 -0.129 0.000 0.746 54 A CB 2.185 21.130 19.000 -0.093 0.000 1.277 54 A HN 0.677 nan 8.150 nan 0.000 0.425 55 D N -1.132 119.255 120.400 -0.021 0.000 2.738 55 D HA 0.651 5.291 4.640 -0.000 0.000 0.308 55 D C -0.439 175.885 176.300 0.040 0.000 1.311 55 D CA 0.653 54.663 54.000 0.017 0.000 0.799 55 D CB 1.986 42.848 40.800 0.104 0.000 1.332 55 D HN 1.063 nan 8.370 nan 0.000 0.441 56 G N -1.360 107.470 108.800 0.050 0.000 2.645 56 G HA2 0.552 4.512 3.960 -0.000 0.000 0.292 56 G HA3 0.552 4.512 3.960 -0.000 0.000 0.292 56 G C -0.014 174.923 174.900 0.063 0.000 1.415 56 G CA 0.175 45.306 45.100 0.051 0.000 0.785 56 G HN 0.439 nan 8.290 nan 0.000 0.483 57 A N -1.191 121.669 122.820 0.065 0.000 2.066 57 A HA 0.494 4.814 4.320 -0.000 0.000 0.218 57 A C 1.956 179.582 177.584 0.070 0.000 1.157 57 A CA 1.971 54.051 52.037 0.072 0.000 0.670 57 A CB -1.059 17.990 19.000 0.082 0.000 0.804 57 A HN 2.760 nan 8.150 nan 0.000 0.453 58 G N -1.140 107.698 108.800 0.063 0.000 2.569 58 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.259 58 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.259 58 G C 0.916 175.859 174.900 0.072 0.000 1.263 58 G CA 1.103 46.239 45.100 0.060 0.000 0.928 58 G HN 1.326 nan 8.290 nan 0.000 0.572 59 T N -1.267 113.333 114.554 0.076 0.000 3.113 59 T HA 0.114 4.464 4.350 -0.000 0.000 0.263 59 T C 1.941 176.697 174.700 0.094 0.000 1.143 59 T CA 1.713 63.867 62.100 0.090 0.000 1.090 59 T CB -0.009 68.919 68.868 0.100 0.000 0.922 59 T HN 0.772 nan 8.240 nan 0.000 0.521 60 K N 1.751 122.202 120.400 0.084 0.000 2.228 60 K HA -0.185 4.135 4.320 -0.000 0.000 0.205 60 K C 2.444 179.079 176.600 0.059 0.000 1.045 60 K CA 1.674 58.001 56.287 0.066 0.000 0.931 60 K CB -0.345 32.188 32.500 0.055 0.000 0.727 60 K HN 0.636 nan 8.250 nan 0.000 0.458 61 S N -0.698 115.063 115.700 0.101 0.000 2.423 61 S HA -0.119 4.350 4.470 -0.000 0.000 0.231 61 S C 1.997 176.723 174.600 0.211 0.000 1.014 61 S CA 1.360 59.663 58.200 0.172 0.000 0.965 61 S CB -0.089 63.249 63.200 0.231 0.000 0.785 61 S HN 0.304 nan 8.310 nan 0.000 0.495 62 S N 1.340 117.135 115.700 0.159 0.000 2.368 62 S HA -0.020 4.449 4.470 -0.000 0.000 0.224 62 S C 1.782 176.480 174.600 0.164 0.000 1.029 62 S CA 1.045 59.350 58.200 0.176 0.000 0.988 62 S CB -0.624 62.665 63.200 0.148 0.000 0.838 62 S HN 0.461 nan 8.310 nan 0.000 0.462 63 L N 1.938 123.208 121.223 0.077 0.000 2.046 63 L HA 0.151 4.491 4.340 -0.000 0.000 0.208 63 L C 2.543 179.372 176.870 -0.068 0.000 1.077 63 L CA 2.045 56.876 54.840 -0.015 0.000 0.747 63 L CB -1.293 40.753 42.059 -0.022 0.000 0.896 63 L HN 0.342 nan 8.230 nan 0.000 0.432 64 A N -1.227 121.522 122.820 -0.118 0.000 1.908 64 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 64 A C 1.409 178.837 177.584 -0.259 0.000 1.181 64 A CA 1.251 53.068 52.037 -0.367 0.000 0.627 64 A CB -1.140 17.416 19.000 -0.740 0.000 0.818 64 A HN 0.539 nan 8.150 nan 0.000 0.445 68 W N 3.241 124.419 121.300 -0.204 0.000 2.355 68 W HA -0.060 4.600 4.660 -0.000 0.000 0.309 68 W C 1.696 178.092 176.519 -0.205 0.000 1.206 68 W CA 2.626 59.881 57.345 -0.150 0.000 1.284 68 W CB -0.135 29.337 29.460 0.018 0.000 1.145 68 W HN -0.187 nan 8.180 nan 0.000 0.502 69 K N 0.372 120.378 120.400 -0.656 0.000 2.097 69 K HA -0.203 4.117 4.320 -0.000 0.000 0.206 69 K C 1.778 178.096 176.600 -0.471 0.000 1.049 69 K CA 1.925 57.731 56.287 -0.802 0.000 0.933 69 K CB -0.598 31.487 32.500 -0.691 0.000 0.717 69 K HN 0.259 nan 8.250 nan 0.000 0.442 70 E N 0.089 120.054 120.200 -0.392 0.000 2.158 70 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 70 E C 1.454 177.853 176.600 -0.336 0.000 0.982 70 E CA 1.475 57.712 56.400 -0.271 0.000 0.823 70 E CB 0.227 29.764 29.700 -0.272 0.000 0.766 70 E HN 0.377 nan 8.360 nan 0.000 0.468 71 T N -5.387 108.907 114.554 -0.433 0.000 2.958 71 T HA 0.316 4.666 4.350 -0.000 0.000 0.256 71 T C 1.538 176.111 174.700 -0.212 0.000 0.983 71 T CA 0.371 62.265 62.100 -0.343 0.000 0.924 71 T CB 0.586 69.170 68.868 -0.475 0.000 1.136 71 T HN 0.221 nan 8.240 nan 0.000 0.506 72 G N 1.972 110.616 108.800 -0.260 0.000 2.168 72 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.263 72 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.263 72 G C -0.139 174.848 174.900 0.146 0.000 0.977 72 G CA 0.230 45.255 45.100 -0.125 0.000 0.659 72 G HN 0.749 nan 8.290 nan 0.000 0.533 73 D N 0.518 121.017 120.400 0.165 0.000 2.383 73 D HA 0.319 4.959 4.640 -0.000 0.000 0.245 73 D C 1.746 178.244 176.300 0.331 0.000 1.263 73 D CA -0.378 53.762 54.000 0.233 0.000 0.936 73 D CB -0.060 40.891 40.800 0.251 0.000 1.053 73 D HN 0.215 nan 8.370 nan 0.000 0.507 74 L N 2.686 124.103 121.223 0.323 0.000 2.362 74 L HA -0.139 4.201 4.340 -0.000 0.000 0.219 74 L C 2.328 179.305 176.870 0.178 0.000 1.134 74 L CA 0.796 55.824 54.840 0.314 0.000 0.807 74 L CB -0.299 41.916 42.059 0.260 0.000 0.927 74 L HN 0.422 nan 8.230 nan 0.000 0.447 75 S N -0.317 115.444 115.700 0.102 0.000 2.442 75 S HA -0.147 4.323 4.470 -0.000 0.000 0.236 75 S C 1.936 176.507 174.600 -0.049 0.000 1.007 75 S CA 1.094 59.317 58.200 0.039 0.000 0.965 75 S CB -0.891 62.327 63.200 0.030 0.000 0.773 75 S HN 0.366 nan 8.310 nan 0.000 0.504 76 V N -2.286 117.529 119.914 -0.164 0.000 2.594 76 V HA -0.038 4.082 4.120 -0.000 0.000 0.253 76 V C 2.056 177.908 176.094 -0.404 0.000 1.069 76 V CA 1.236 63.323 62.300 -0.356 0.000 1.082 76 V CB -1.622 29.900 31.823 -0.503 0.000 0.680 76 V HN 0.663 nan 8.190 nan 0.000 0.469 77 W N 0.689 121.962 121.300 -0.044 0.000 2.476 77 W HA 0.136 4.796 4.660 -0.000 0.000 0.281 77 W C 2.576 179.064 176.519 -0.051 0.000 1.230 77 W CA 0.684 57.984 57.345 -0.075 0.000 1.287 77 W CB -0.122 29.250 29.460 -0.146 0.000 1.108 77 W HN 0.096 nan 8.180 nan 0.000 0.567 78 K N 0.073 120.555 120.400 0.137 0.000 2.147 78 K HA -0.070 4.250 4.320 -0.000 0.000 0.205 78 K C 2.329 178.948 176.600 0.032 0.000 1.049 78 K CA 1.306 57.636 56.287 0.071 0.000 0.936 78 K CB -0.757 31.771 32.500 0.046 0.000 0.722 78 K HN 0.277 nan 8.250 nan 0.000 0.446 79 G N 1.997 110.791 108.800 -0.010 0.000 2.404 79 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.215 79 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.215 79 G C 1.481 176.377 174.900 -0.007 0.000 1.174 79 G CA 0.329 45.408 45.100 -0.036 0.000 0.780 79 G HN 0.052 nan 8.290 nan 0.000 0.537 80 I N 1.911 122.489 120.570 0.014 0.000 2.286 80 I HA -0.131 4.039 4.170 -0.000 0.000 0.248 80 I C 3.243 179.413 176.117 0.088 0.000 1.115 80 I CA 1.182 62.525 61.300 0.071 0.000 1.392 80 I CB -1.202 36.899 38.000 0.169 0.000 1.065 80 I HN 0.262 nan 8.210 nan 0.000 0.418 81 A N 0.211 123.087 122.820 0.092 0.000 1.908 81 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 81 A C 2.356 179.966 177.584 0.042 0.000 1.181 81 A CA 1.991 54.068 52.037 0.065 0.000 0.627 81 A CB -0.753 18.281 19.000 0.056 0.000 0.818 81 A HN 0.543 nan 8.150 nan 0.000 0.445 82 Q N -0.435 119.383 119.800 0.031 0.000 2.079 82 Q HA -0.212 4.128 4.340 -0.000 0.000 0.200 82 Q C 1.343 177.360 176.000 0.028 0.000 0.974 82 Q CA 1.700 57.513 55.803 0.017 0.000 0.840 82 Q CB -0.185 28.555 28.738 0.003 0.000 0.898 82 Q HN 0.622 nan 8.270 nan 0.000 0.430 83 D N 0.422 120.844 120.400 0.036 0.000 2.106 83 D HA -0.206 4.434 4.640 -0.000 0.000 0.191 83 D C 1.754 178.096 176.300 0.069 0.000 0.997 83 D CA 1.633 55.666 54.000 0.054 0.000 0.834 83 D CB -0.292 40.540 40.800 0.054 0.000 0.956 83 D HN 0.445 nan 8.370 nan 0.000 0.448 84 A N 0.644 123.503 122.820 0.065 0.000 1.902 84 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 84 A C 2.188 179.813 177.584 0.068 0.000 1.181 84 A CA 1.008 53.085 52.037 0.067 0.000 0.623 84 A CB -0.612 18.424 19.000 0.059 0.000 0.818 84 A HN 0.225 nan 8.150 nan 0.000 0.443 85 L N -0.398 120.856 121.223 0.052 0.000 2.044 85 L HA 0.073 4.413 4.340 -0.000 0.000 0.205 85 L C 0.970 177.868 176.870 0.046 0.000 1.075 85 L CA 1.146 56.011 54.840 0.042 0.000 0.747 85 L CB -0.341 41.728 42.059 0.017 0.000 0.903 85 L HN 0.229 nan 8.230 nan 0.000 0.435 89 I N 2.439 123.022 120.570 0.022 0.000 2.208 89 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 89 I C 1.002 177.055 176.117 -0.106 0.000 1.097 89 I CA 1.805 63.078 61.300 -0.044 0.000 1.363 89 I CB -0.945 37.022 38.000 -0.056 0.000 1.051 89 I HN 0.188 nan 8.210 nan 0.000 0.413 90 D N 0.404 120.712 120.400 -0.152 0.000 2.317 90 D HA -0.104 4.536 4.640 -0.000 0.000 0.211 90 D C 1.724 177.802 176.300 -0.370 0.000 0.966 90 D CA 0.489 54.280 54.000 -0.349 0.000 0.876 90 D CB -0.076 40.376 40.800 -0.579 0.000 0.927 90 D HN 0.248 nan 8.370 nan 0.000 0.519 91 D N -0.123 120.233 120.400 -0.073 0.000 2.097 91 D HA -0.099 4.541 4.640 -0.000 0.000 0.197 91 D C 1.969 178.234 176.300 -0.058 0.000 0.984 91 D CA 0.474 54.531 54.000 0.095 0.000 0.826 91 D CB -0.147 40.668 40.800 0.024 0.000 0.973 91 D HN 0.118 nan 8.370 nan 0.000 0.460 92 L N 0.620 121.756 121.223 -0.145 0.000 2.079 92 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 92 L C 2.413 179.216 176.870 -0.113 0.000 1.081 92 L CA 0.978 55.749 54.840 -0.115 0.000 0.752 92 L CB -0.625 41.380 42.059 -0.090 0.000 0.896 92 L HN 0.081 nan 8.230 nan 0.000 0.433 93 L N -1.853 119.283 121.223 -0.146 0.000 2.081 93 L HA -0.315 4.025 4.340 -0.000 0.000 0.212 93 L C 2.485 179.246 176.870 -0.181 0.000 1.080 93 L CA 1.149 55.895 54.840 -0.156 0.000 0.754 93 L CB -0.821 41.134 42.059 -0.175 0.000 0.893 93 L HN 0.353 nan 8.230 nan 0.000 0.433 94 C N -0.903 118.248 119.300 -0.249 0.000 2.437 94 C HA -0.054 4.406 4.460 -0.000 0.000 0.283 94 C C 2.429 177.311 174.990 -0.180 0.000 1.424 94 C CA 0.692 59.517 59.018 -0.322 0.000 1.782 94 C CB -0.859 26.429 27.740 -0.753 0.000 1.833 94 C HN 0.584 nan 8.230 nan 0.000 0.532 95 V N -1.424 118.422 119.914 -0.113 0.000 3.621 95 V HA 0.528 4.648 4.120 -0.000 0.000 0.285 95 V C 1.241 177.255 176.094 -0.134 0.000 1.346 95 V CA 0.902 63.133 62.300 -0.114 0.000 1.104 95 V CB -0.815 30.951 31.823 -0.094 0.000 0.913 95 V HN 0.556 nan 8.190 nan 0.000 0.432 96 G N 0.042 108.771 108.800 -0.119 0.000 2.132 96 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.234 96 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.234 96 G C 0.273 175.124 174.900 -0.082 0.000 0.989 96 G CA 0.094 45.133 45.100 -0.102 0.000 0.676 96 G HN 1.757 nan 8.290 nan 0.000 0.522 97 A N 0.268 123.042 122.820 -0.077 0.000 2.343 97 A HA 0.733 5.053 4.320 -0.000 0.000 0.305 97 A C 1.191 178.744 177.584 -0.051 0.000 1.308 97 A CA 0.417 52.423 52.037 -0.051 0.000 0.949 97 A CB 0.643 19.618 19.000 -0.041 0.000 1.148 97 A HN 1.645 nan 8.150 nan 0.000 0.545 98 V N -0.989 118.902 119.914 -0.038 0.000 3.276 98 V HA 0.369 4.489 4.120 -0.000 0.000 0.319 98 V C -0.279 175.806 176.094 -0.016 0.000 1.476 98 V CA 0.090 62.365 62.300 -0.043 0.000 1.097 98 V CB -0.253 31.536 31.823 -0.056 0.000 0.988 98 V HN 0.623 nan 8.190 nan 0.000 0.473 99 D N 0.424 120.833 120.400 0.015 0.000 2.596 99 D HA 0.376 5.016 4.640 -0.000 0.000 0.262 99 D C -0.215 176.133 176.300 0.081 0.000 1.210 99 D CA -0.137 53.897 54.000 0.057 0.000 0.873 99 D CB 1.635 42.469 40.800 0.058 0.000 1.408 99 D HN 0.062 nan 8.370 nan 0.000 0.441 100 N N 0.348 119.122 118.700 0.124 0.000 2.740 100 N HA -0.190 4.550 4.740 -0.000 0.000 0.248 100 N C -0.688 174.881 175.510 0.099 0.000 1.062 100 N CA 0.610 53.719 53.050 0.098 0.000 0.704 100 N CB -1.299 37.229 38.487 0.068 0.000 0.968 100 N HN 0.408 nan 8.380 nan 0.000 0.547 101 I N 1.168 121.824 120.570 0.143 0.000 2.362 101 I HA 0.352 4.522 4.170 -0.000 0.000 0.289 101 I C 0.462 176.672 176.117 0.155 0.000 0.994 101 I CA -0.543 60.823 61.300 0.110 0.000 1.158 101 I CB 1.403 39.441 38.000 0.064 0.000 1.315 101 I HN -0.082 nan 8.210 nan 0.000 0.451 102 L N 6.734 128.020 121.223 0.106 0.000 2.322 102 L HA 0.670 5.010 4.340 -0.000 0.000 0.279 102 L C -0.630 176.286 176.870 0.075 0.000 1.036 102 L CA -0.939 53.962 54.840 0.101 0.000 0.807 102 L CB 1.935 44.032 42.059 0.064 0.000 1.226 102 L HN 0.271 nan 8.230 nan 0.000 0.433 103 V N 1.383 121.340 119.914 0.071 0.000 2.656 103 V HA 0.536 4.656 4.120 -0.000 0.000 0.307 103 V C -0.370 175.749 176.094 0.042 0.000 1.051 103 V CA -0.439 61.892 62.300 0.051 0.000 0.893 103 V CB 1.972 33.818 31.823 0.037 0.000 0.999 103 V HN 0.803 nan 8.190 nan 0.000 0.426 104 S N 2.717 118.438 115.700 0.036 0.000 2.570 104 S HA 0.847 5.317 4.470 -0.000 0.000 0.286 104 S C -0.784 173.830 174.600 0.023 0.000 1.099 104 S CA -0.363 57.853 58.200 0.027 0.000 0.913 104 S CB 2.039 65.253 63.200 0.024 0.000 1.085 104 S HN 0.749 nan 8.310 nan 0.000 0.480 105 S N 1.566 117.276 115.700 0.016 0.000 2.548 105 S HA 0.753 5.223 4.470 -0.000 0.000 0.286 105 S C -0.914 173.689 174.600 0.005 0.000 1.098 105 S CA -0.802 57.406 58.200 0.013 0.000 0.930 105 S CB 1.814 65.021 63.200 0.011 0.000 1.070 105 S HN 0.918 nan 8.310 nan 0.000 0.480 106 T N -0.207 114.349 114.554 0.004 0.000 2.824 106 T HA 0.787 5.137 4.350 -0.000 0.000 0.282 106 T C -0.720 173.975 174.700 -0.007 0.000 0.993 106 T CA -0.619 61.479 62.100 -0.004 0.000 0.967 106 T CB 0.329 69.195 68.868 -0.003 0.000 0.960 106 T HN 0.468 nan 8.240 nan 0.000 0.441 107 I N 2.369 122.927 120.570 -0.019 0.000 2.436 107 I HA 0.589 4.759 4.170 -0.000 0.000 0.289 107 I C 0.537 176.633 176.117 -0.035 0.000 1.010 107 I CA -1.033 60.248 61.300 -0.031 0.000 1.098 107 I CB 2.118 40.086 38.000 -0.054 0.000 1.266 107 I HN 0.958 nan 8.210 nan 0.000 0.434 108 G N 5.554 114.335 108.800 -0.032 0.000 2.370 108 G HA2 0.731 4.691 3.960 -0.000 0.000 0.317 108 G HA3 0.731 4.691 3.960 -0.000 0.000 0.317 108 G C -0.734 174.139 174.900 -0.046 0.000 1.162 108 G CA -0.551 44.529 45.100 -0.033 0.000 0.922 108 G HN 0.723 nan 8.290 nan 0.000 0.454 109 R N 1.246 121.713 120.500 -0.054 0.000 2.795 109 R HA 0.524 4.864 4.340 -0.000 0.000 0.275 109 R C -0.871 175.398 176.300 -0.051 0.000 0.981 109 R CA -1.135 54.924 56.100 -0.068 0.000 0.917 109 R CB 1.382 31.621 30.300 -0.101 0.000 1.202 109 R HN 0.297 nan 8.270 nan 0.000 0.469 110 N N 1.917 120.587 118.700 -0.050 0.000 2.469 110 N HA 0.042 4.782 4.740 -0.000 0.000 0.239 110 N C 0.009 175.510 175.510 -0.015 0.000 1.053 110 N CA -0.080 52.951 53.050 -0.031 0.000 0.937 110 N CB 1.352 39.816 38.487 -0.038 0.000 1.163 110 N HN 0.828 nan 8.380 nan 0.000 0.509 111 K N 3.075 123.467 120.400 -0.014 0.000 2.152 111 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 111 K C 1.614 178.228 176.600 0.024 0.000 1.048 111 K CA 0.816 57.100 56.287 -0.005 0.000 0.933 111 K CB 0.102 32.596 32.500 -0.010 0.000 0.721 111 K HN 0.444 nan 8.250 nan 0.000 0.447 112 L N 0.919 122.160 121.223 0.030 0.000 2.131 112 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 112 L C 1.625 178.551 176.870 0.093 0.000 1.092 112 L CA 1.607 56.477 54.840 0.050 0.000 0.759 112 L CB 0.038 42.120 42.059 0.040 0.000 0.903 112 L HN 0.221 nan 8.230 nan 0.000 0.435 113 L N -2.232 119.060 121.223 0.114 0.000 2.575 113 L HA 0.210 4.550 4.340 -0.000 0.000 0.228 113 L C -0.153 176.911 176.870 0.324 0.000 1.075 113 L CA -0.297 54.682 54.840 0.231 0.000 0.867 113 L CB 0.722 42.911 42.059 0.217 0.000 1.097 113 L HN -0.209 nan 8.230 nan 0.000 0.485 114 V N 2.454 122.464 119.914 0.160 0.000 2.325 114 V HA 0.344 4.464 4.120 -0.000 0.000 0.280 114 V C -2.157 173.910 176.094 -0.045 0.000 1.016 114 V CA -1.344 60.987 62.300 0.052 0.000 0.818 114 V CB 1.453 33.231 31.823 -0.076 0.000 1.019 114 V HN -0.034 nan 8.190 nan 0.000 0.434 115 P HA 0.229 nan 4.420 nan 0.000 0.278 115 P C 1.144 178.368 177.300 -0.126 0.000 1.266 115 P CA -0.120 62.963 63.100 -0.029 0.000 0.807 115 P CB 1.362 33.103 31.700 0.068 0.000 1.094 116 G N 1.026 109.777 108.800 -0.082 0.000 2.475 116 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.220 116 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.220 116 G C 1.166 175.988 174.900 -0.131 0.000 1.125 116 G CA 0.564 45.604 45.100 -0.100 0.000 0.755 116 G HN 0.593 nan 8.290 nan 0.000 0.565 117 E N 0.812 120.945 120.200 -0.112 0.000 2.153 117 E HA -0.077 4.273 4.350 -0.000 0.000 0.194 117 E C 2.593 179.051 176.600 -0.237 0.000 0.988 117 E CA 0.807 57.142 56.400 -0.109 0.000 0.811 117 E CB -0.940 28.748 29.700 -0.021 0.000 0.746 117 E HN 0.361 nan 8.360 nan 0.000 0.466 118 V N 1.852 121.498 119.914 -0.447 0.000 2.379 118 V HA -0.192 3.928 4.120 -0.000 0.000 0.245 118 V C 2.409 178.140 176.094 -0.605 0.000 1.044 118 V CA 1.102 62.894 62.300 -0.847 0.000 1.036 118 V CB -0.345 30.626 31.823 -1.420 0.000 0.664 118 V HN 0.172 nan 8.190 nan 0.000 0.453 119 I N 0.316 120.642 120.570 -0.408 0.000 2.226 119 I HA -0.168 4.002 4.170 -0.000 0.000 0.245 119 I C 2.559 178.572 176.117 -0.173 0.000 1.100 119 I CA 1.618 62.758 61.300 -0.267 0.000 1.374 119 I CB -1.435 36.452 38.000 -0.188 0.000 1.057 119 I HN 0.295 nan 8.210 nan 0.000 0.413 120 S N 1.232 116.846 115.700 -0.143 0.000 2.382 120 S HA -0.101 4.369 4.470 -0.000 0.000 0.228 120 S C 2.268 176.830 174.600 -0.062 0.000 1.027 120 S CA 1.228 59.378 58.200 -0.082 0.000 0.991 120 S CB -0.349 62.815 63.200 -0.060 0.000 0.823 120 S HN 0.545 nan 8.310 nan 0.000 0.469 121 A N 1.524 124.297 122.820 -0.079 0.000 1.908 121 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 121 A C 2.075 179.672 177.584 0.023 0.000 1.181 121 A CA 1.261 53.294 52.037 -0.006 0.000 0.627 121 A CB -0.703 18.324 19.000 0.045 0.000 0.818 121 A HN 0.491 nan 8.150 nan 0.000 0.445 122 I N -0.550 120.009 120.570 -0.018 0.000 2.202 122 I HA -0.228 3.942 4.170 -0.000 0.000 0.242 122 I C 2.311 178.430 176.117 0.004 0.000 1.091 122 I CA 1.207 62.519 61.300 0.021 0.000 1.368 122 I CB -0.309 37.678 38.000 -0.021 0.000 1.058 122 I HN 0.295 nan 8.210 nan 0.000 0.410 123 I N 0.853 121.409 120.570 -0.023 0.000 2.179 123 I HA -0.298 3.872 4.170 -0.000 0.000 0.242 123 I C 2.228 178.342 176.117 -0.005 0.000 1.088 123 I CA 1.333 62.624 61.300 -0.016 0.000 1.357 123 I CB -0.539 37.445 38.000 -0.027 0.000 1.051 123 I HN 0.296 nan 8.210 nan 0.000 0.409 124 N N 1.196 119.893 118.700 -0.004 0.000 2.120 124 N HA -0.130 4.610 4.740 -0.000 0.000 0.188 124 N C 1.903 177.419 175.510 0.010 0.000 1.024 124 N CA 1.607 54.659 53.050 0.003 0.000 0.852 124 N CB -0.821 37.669 38.487 0.005 0.000 1.003 124 N HN 0.435 nan 8.380 nan 0.000 0.424 125 G N 0.202 109.013 108.800 0.020 0.000 2.440 125 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 125 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 125 G C 1.614 176.522 174.900 0.012 0.000 1.154 125 G CA 1.542 46.656 45.100 0.024 0.000 0.767 125 G HN 0.280 nan 8.290 nan 0.000 0.552 126 T N 0.975 115.536 114.554 0.011 0.000 2.708 126 T HA -0.081 4.269 4.350 -0.000 0.000 0.266 126 T C 2.036 176.732 174.700 -0.007 0.000 1.037 126 T CA 1.474 63.576 62.100 0.004 0.000 1.146 126 T CB -0.288 68.584 68.868 0.007 0.000 0.865 126 T HN 0.182 nan 8.240 nan 0.000 0.435 127 D N 1.037 121.434 120.400 -0.005 0.000 2.117 127 D HA -0.063 4.577 4.640 -0.000 0.000 0.197 127 D C 2.224 178.514 176.300 -0.018 0.000 0.987 127 D CA 1.017 55.012 54.000 -0.010 0.000 0.829 127 D CB -0.247 40.551 40.800 -0.003 0.000 0.961 127 D HN 0.513 nan 8.370 nan 0.000 0.460 128 E N 0.002 120.196 120.200 -0.011 0.000 2.077 128 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 128 E C 2.007 178.592 176.600 -0.026 0.000 0.989 128 E CA 0.324 56.717 56.400 -0.013 0.000 0.800 128 E CB -0.045 29.654 29.700 -0.001 0.000 0.746 128 E HN 0.080 nan 8.360 nan 0.000 0.452 129 L N 0.859 122.066 121.223 -0.027 0.000 2.056 129 L HA -0.135 4.204 4.340 -0.000 0.000 0.207 129 L C 1.954 178.779 176.870 -0.075 0.000 1.078 129 L CA 1.522 56.336 54.840 -0.044 0.000 0.749 129 L CB -0.353 41.686 42.059 -0.034 0.000 0.901 129 L HN 0.130 nan 8.230 nan 0.000 0.433 130 L N -0.569 120.610 121.223 -0.073 0.000 2.042 130 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 130 L C 2.675 179.465 176.870 -0.133 0.000 1.076 130 L CA 1.246 56.021 54.840 -0.109 0.000 0.749 130 L CB -1.003 41.000 42.059 -0.093 0.000 0.893 130 L HN 0.380 nan 8.230 nan 0.000 0.432 131 A N -0.002 122.761 122.820 -0.094 0.000 1.902 131 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 131 A C 2.164 179.697 177.584 -0.085 0.000 1.181 131 A CA 1.794 53.779 52.037 -0.085 0.000 0.623 131 A CB -0.420 18.553 19.000 -0.045 0.000 0.818 131 A HN 0.470 nan 8.150 nan 0.000 0.443 132 E N -0.192 119.961 120.200 -0.078 0.000 2.072 132 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 132 E C 1.944 178.467 176.600 -0.128 0.000 0.985 132 E CA 1.069 57.422 56.400 -0.078 0.000 0.801 132 E CB -0.274 29.391 29.700 -0.058 0.000 0.750 132 E HN 0.616 nan 8.360 nan 0.000 0.452 133 L N 0.570 121.694 121.223 -0.165 0.000 2.046 133 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 133 L C 2.586 179.349 176.870 -0.178 0.000 1.077 133 L CA 1.199 55.915 54.840 -0.207 0.000 0.747 133 L CB -0.322 41.614 42.059 -0.205 0.000 0.896 133 L HN 0.063 nan 8.230 nan 0.000 0.432 134 R N -0.094 120.297 120.500 -0.181 0.000 2.081 134 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 134 R C 1.214 177.453 176.300 -0.102 0.000 1.131 134 R CA 0.620 56.614 56.100 -0.177 0.000 0.960 134 R CB -0.265 29.894 30.300 -0.235 0.000 0.856 134 R HN 0.424 nan 8.270 nan 0.000 0.436 138 V N 1.860 121.712 119.914 -0.103 0.000 2.406 138 V HA 0.585 4.705 4.120 -0.000 0.000 0.272 138 V C 1.185 177.199 176.094 -0.134 0.000 1.043 138 V CA 0.248 62.480 62.300 -0.114 0.000 0.915 138 V CB 1.424 33.156 31.823 -0.152 0.000 0.988 138 V HN 0.285 nan 8.190 nan 0.000 0.466 139 G N 4.295 113.054 108.800 -0.069 0.000 3.101 139 G HA2 0.330 4.290 3.960 -0.000 0.000 0.272 139 G HA3 0.330 4.290 3.960 -0.000 0.000 0.272 139 G C 0.185 175.055 174.900 -0.051 0.000 0.801 139 G CA -0.182 44.903 45.100 -0.025 0.000 1.978 139 G HN 0.937 nan 8.290 nan 0.000 0.591 140 C N 0.387 119.497 119.300 -0.317 0.000 2.369 140 C HA 0.856 5.316 4.460 -0.000 0.000 0.322 140 C C -0.912 173.829 174.990 -0.415 0.000 1.258 140 C CA -1.993 56.909 59.018 -0.193 0.000 1.487 140 C CB -0.390 27.275 27.740 -0.126 0.000 2.165 140 C HN 0.458 nan 8.230 nan 0.000 0.483 141 Y N 1.269 121.562 120.300 -0.011 0.000 2.462 141 Y HA 0.660 5.210 4.550 -0.000 0.000 0.346 141 Y C 0.544 176.441 175.900 -0.006 0.000 0.976 141 Y CA -0.438 57.656 58.100 -0.009 0.000 1.044 141 Y CB 1.858 40.314 38.460 -0.007 0.000 1.230 141 Y HN 1.057 nan 8.280 nan 0.000 0.455 142 A N 0.707 123.604 122.820 0.128 0.000 2.354 142 A HA 0.486 4.806 4.320 -0.000 0.000 0.269 142 A C 0.805 178.435 177.584 0.076 0.000 1.109 142 A CA 0.160 52.241 52.037 0.073 0.000 0.800 142 A CB 0.123 19.146 19.000 0.039 0.000 1.045 142 A HN 0.918 nan 8.150 nan 0.000 0.489 143 T N -0.795 113.790 114.554 0.052 0.000 3.044 143 T HA 0.501 4.851 4.350 -0.000 0.000 0.260 143 T C 1.150 175.864 174.700 0.023 0.000 1.019 143 T CA 1.084 63.206 62.100 0.036 0.000 0.921 143 T CB -0.322 68.565 68.868 0.031 0.000 1.053 143 T HN 2.490 nan 8.240 nan 0.000 0.533 144 G N 0.770 109.582 108.800 0.021 0.000 2.669 144 G HA2 0.322 4.282 3.960 -0.000 0.000 0.250 144 G HA3 0.322 4.282 3.960 -0.000 0.000 0.250 144 G C 0.336 175.241 174.900 0.008 0.000 1.247 144 G CA -0.044 45.062 45.100 0.011 0.000 0.958 144 G HN 1.862 nan 8.290 nan 0.000 0.559 145 G N -1.101 107.701 108.800 0.004 0.000 2.288 145 G HA2 0.515 4.475 3.960 -0.000 0.000 0.227 145 G HA3 0.515 4.475 3.960 -0.000 0.000 0.227 145 G C -1.031 173.866 174.900 -0.005 0.000 1.339 145 G CA 0.867 45.968 45.100 0.001 0.000 1.057 145 G HN 1.387 nan 8.290 nan 0.000 0.470 146 E N -0.789 119.406 120.200 -0.008 0.000 2.340 146 E HA 0.639 4.989 4.350 -0.000 0.000 0.273 146 E C -1.302 175.286 176.600 -0.021 0.000 0.891 146 E CA -0.530 55.862 56.400 -0.014 0.000 0.757 146 E CB 2.212 31.905 29.700 -0.012 0.000 1.231 146 E HN 0.439 nan 8.360 nan 0.000 0.439 147 T N 1.359 115.897 114.554 -0.027 0.000 2.807 147 T HA 0.674 5.024 4.350 -0.000 0.000 0.279 147 T C -0.934 173.747 174.700 -0.033 0.000 0.993 147 T CA -0.512 61.566 62.100 -0.037 0.000 0.970 147 T CB 1.368 70.206 68.868 -0.050 0.000 0.950 147 T HN 0.470 nan 8.240 nan 0.000 0.441 148 A N 2.415 125.214 122.820 -0.034 0.000 2.365 148 A HA 0.680 5.000 4.320 -0.000 0.000 0.318 148 A C -0.994 176.570 177.584 -0.033 0.000 1.091 148 A CA -0.894 51.125 52.037 -0.029 0.000 0.763 148 A CB 0.856 19.842 19.000 -0.023 0.000 1.248 148 A HN 0.675 nan 8.150 nan 0.000 0.442 149 D N 2.450 122.832 120.400 -0.029 0.000 2.411 149 D HA 0.373 5.013 4.640 -0.000 0.000 0.225 149 D C 0.246 176.532 176.300 -0.023 0.000 1.156 149 D CA 0.263 54.247 54.000 -0.028 0.000 0.874 149 D CB 1.086 41.873 40.800 -0.023 0.000 1.034 149 D HN 0.503 nan 8.370 nan 0.000 0.502 150 V N 0.325 120.224 119.914 -0.025 0.000 2.724 150 V HA 0.429 4.549 4.120 -0.000 0.000 0.341 150 V C 1.454 177.535 176.094 -0.022 0.000 1.254 150 V CA -0.584 61.703 62.300 -0.021 0.000 1.261 150 V CB 0.813 32.624 31.823 -0.020 0.000 1.445 150 V HN 0.378 nan 8.190 nan 0.000 0.652 151 G N 0.602 109.390 108.800 -0.020 0.000 2.462 151 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.220 151 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.220 151 G C 0.872 175.760 174.900 -0.019 0.000 1.121 151 G CA 1.290 46.377 45.100 -0.020 0.000 0.758 151 G HN 0.554 nan 8.290 nan 0.000 0.559 152 D N -0.233 120.157 120.400 -0.016 0.000 2.347 152 D HA 0.063 4.703 4.640 -0.000 0.000 0.215 152 D C 2.395 178.685 176.300 -0.017 0.000 0.976 152 D CA 0.331 54.322 54.000 -0.015 0.000 0.884 152 D CB 0.195 40.988 40.800 -0.012 0.000 0.915 152 D HN 0.359 nan 8.370 nan 0.000 0.526 153 L N -0.817 120.395 121.223 -0.018 0.000 2.500 153 L HA 0.181 4.520 4.340 -0.000 0.000 0.219 153 L C 0.307 177.165 176.870 -0.019 0.000 1.057 153 L CA 0.175 55.005 54.840 -0.017 0.000 0.854 153 L CB 0.754 42.804 42.059 -0.015 0.000 1.078 153 L HN -0.250 nan 8.230 nan 0.000 0.480 154 V N 0.141 120.041 119.914 -0.024 0.000 2.495 154 V HA 0.280 4.400 4.120 -0.000 0.000 0.298 154 V C 0.769 176.837 176.094 -0.043 0.000 1.031 154 V CA -0.564 61.719 62.300 -0.029 0.000 0.871 154 V CB 1.922 33.727 31.823 -0.030 0.000 0.988 154 V HN 0.175 nan 8.190 nan 0.000 0.432 155 R N 1.754 122.224 120.500 -0.051 0.000 2.062 155 R HA -0.037 4.303 4.340 -0.000 0.000 0.229 155 R C 1.554 177.777 176.300 -0.129 0.000 1.128 155 R CA 1.818 57.872 56.100 -0.076 0.000 0.960 155 R CB -0.024 30.234 30.300 -0.070 0.000 0.855 155 R HN 0.917 nan 8.270 nan 0.000 0.432 156 T N -2.839 111.626 114.554 -0.148 0.000 3.413 156 T HA 0.342 4.692 4.350 -0.000 0.000 0.187 156 T C 0.385 175.019 174.700 -0.109 0.000 0.961 156 T CA -0.366 61.591 62.100 -0.239 0.000 1.085 156 T CB 0.341 68.929 68.868 -0.466 0.000 1.345 156 T HN 0.088 nan 8.240 nan 0.000 0.326 157 I N 0.063 120.606 120.570 -0.044 0.000 2.743 157 I HA 0.694 4.864 4.170 -0.000 0.000 0.292 157 I C -2.251 173.884 176.117 0.029 0.000 1.343 157 I CA -1.496 59.791 61.300 -0.021 0.000 1.038 157 I CB 2.524 40.485 38.000 -0.066 0.000 1.311 157 I HN 0.633 nan 8.210 nan 0.000 0.426 158 I N 7.667 128.245 120.570 0.012 0.000 2.498 158 I HA 0.618 4.787 4.170 -0.000 0.000 0.290 158 I C -1.606 174.526 176.117 0.025 0.000 1.032 158 I CA -0.590 60.729 61.300 0.030 0.000 1.073 158 I CB 1.799 39.809 38.000 0.016 0.000 1.251 158 I HN 0.315 nan 8.210 nan 0.000 0.426 159 V N 6.619 126.561 119.914 0.046 0.000 2.483 159 V HA 0.553 4.673 4.120 -0.000 0.000 0.297 159 V C -0.899 175.219 176.094 0.040 0.000 1.027 159 V CA -0.616 61.709 62.300 0.041 0.000 0.855 159 V CB 1.621 33.484 31.823 0.067 0.000 0.995 159 V HN 0.636 nan 8.190 nan 0.000 0.424 160 D N 2.277 122.693 120.400 0.027 0.000 2.490 160 D HA 0.732 5.372 4.640 -0.000 0.000 0.232 160 D C -0.472 175.845 176.300 0.028 0.000 1.053 160 D CA -0.195 53.821 54.000 0.027 0.000 0.914 160 D CB 2.513 43.322 40.800 0.015 0.000 1.431 160 D HN 0.658 nan 8.370 nan 0.000 0.483 161 S N -0.659 115.062 115.700 0.035 0.000 2.570 161 S HA 0.784 5.254 4.470 -0.000 0.000 0.286 161 S C -0.891 173.734 174.600 0.043 0.000 1.099 161 S CA -0.530 57.694 58.200 0.040 0.000 0.913 161 S CB 2.068 65.299 63.200 0.050 0.000 1.085 161 S HN 0.252 nan 8.310 nan 0.000 0.480 162 T N 1.650 116.231 114.554 0.045 0.000 2.921 162 T HA 0.667 5.016 4.350 -0.000 0.000 0.297 162 T C -0.553 174.186 174.700 0.065 0.000 1.013 162 T CA -0.602 61.528 62.100 0.051 0.000 0.990 162 T CB 1.312 70.198 68.868 0.030 0.000 1.023 162 T HN 1.367 nan 8.240 nan 0.000 0.447 163 V N 0.636 120.605 119.914 0.092 0.000 2.769 163 V HA 0.964 5.084 4.120 -0.000 0.000 0.312 163 V C -0.540 175.606 176.094 0.086 0.000 1.061 163 V CA -0.650 61.702 62.300 0.085 0.000 0.931 163 V CB 2.058 33.933 31.823 0.086 0.000 1.010 163 V HN 0.825 nan 8.190 nan 0.000 0.433 164 T N 3.112 117.707 114.554 0.069 0.000 2.848 164 T HA 0.610 4.960 4.350 -0.000 0.000 0.285 164 T C -0.877 173.859 174.700 0.060 0.000 0.995 164 T CA -0.328 61.811 62.100 0.064 0.000 0.970 164 T CB 1.227 70.125 68.868 0.051 0.000 0.976 164 T HN 1.167 nan 8.240 nan 0.000 0.441 165 C N 3.908 123.244 119.300 0.060 0.000 2.712 165 C HA 0.857 5.317 4.460 -0.000 0.000 0.308 165 C C -0.176 174.853 174.990 0.065 0.000 1.201 165 C CA -0.620 58.433 59.018 0.057 0.000 1.554 165 C CB 1.257 29.024 27.740 0.046 0.000 2.117 165 C HN 1.107 nan 8.230 nan 0.000 0.480 169 R N 0.183 120.610 120.500 -0.122 0.000 2.105 169 R HA -0.145 4.195 4.340 -0.000 0.000 0.239 169 R C 1.811 178.154 176.300 0.071 0.000 1.135 169 R CA 2.193 58.348 56.100 0.092 0.000 0.967 169 R CB -0.161 30.252 30.300 0.188 0.000 0.861 169 R HN 0.684 nan 8.270 nan 0.000 0.442 170 S N 0.379 116.071 115.700 -0.014 0.000 2.507 170 S HA -0.077 4.393 4.470 -0.000 0.000 0.235 170 S C 1.012 175.594 174.600 -0.032 0.000 0.988 170 S CA 1.028 59.226 58.200 -0.003 0.000 0.944 170 S CB 0.118 63.300 63.200 -0.029 0.000 0.762 170 S HN 0.168 nan 8.310 nan 0.000 0.526 171 D N 1.094 121.452 120.400 -0.069 0.000 2.350 171 D HA 0.225 4.865 4.640 -0.000 0.000 0.213 171 D C 0.084 176.317 176.300 -0.111 0.000 1.031 171 D CA 0.036 53.991 54.000 -0.076 0.000 0.861 171 D CB 0.283 41.040 40.800 -0.072 0.000 0.926 171 D HN 0.247 nan 8.370 nan 0.000 0.520 172 V N 2.394 122.202 119.914 -0.176 0.000 2.655 172 V HA -0.021 4.099 4.120 -0.000 0.000 0.300 172 V C 0.645 176.600 176.094 -0.231 0.000 1.044 172 V CA -0.154 61.955 62.300 -0.317 0.000 1.095 172 V CB 1.300 32.652 31.823 -0.785 0.000 0.952 172 V HN 0.020 nan 8.190 nan 0.000 0.485 173 I N 4.331 124.784 120.570 -0.195 0.000 2.342 173 I HA 0.345 4.514 4.170 -0.000 0.000 0.291 173 I C -0.099 175.942 176.117 -0.128 0.000 1.010 173 I CA -0.034 61.194 61.300 -0.120 0.000 1.308 173 I CB 1.272 39.213 38.000 -0.098 0.000 1.400 173 I HN 0.614 nan 8.210 nan 0.000 0.488 174 D N 5.510 125.878 120.400 -0.053 0.000 2.481 174 D HA 0.217 4.857 4.640 -0.000 0.000 0.246 174 D C 0.637 176.952 176.300 0.025 0.000 1.109 174 D CA -0.404 53.600 54.000 0.007 0.000 0.845 174 D CB 1.052 41.920 40.800 0.114 0.000 1.160 174 D HN 0.242 nan 8.370 nan 0.000 0.534 175 N N 2.519 121.221 118.700 0.003 0.000 2.585 175 N HA -0.140 4.600 4.740 -0.000 0.000 0.188 175 N C 1.552 177.090 175.510 0.046 0.000 1.102 175 N CA 0.413 53.443 53.050 -0.032 0.000 0.920 175 N CB -0.056 38.322 38.487 -0.183 0.000 0.963 175 N HN 0.626 nan 8.380 nan 0.000 0.447 176 K N -0.020 120.433 120.400 0.088 0.000 2.281 176 K HA -0.043 4.277 4.320 -0.000 0.000 0.203 176 K C 0.736 177.354 176.600 0.030 0.000 1.046 176 K CA 1.092 57.425 56.287 0.075 0.000 0.938 176 K CB 0.008 32.561 32.500 0.089 0.000 0.737 176 K HN -0.003 nan 8.250 nan 0.000 0.458 177 N N 0.912 119.623 118.700 0.018 0.000 2.467 177 N HA 0.091 4.831 4.740 -0.000 0.000 0.184 177 N C 0.199 175.679 175.510 -0.050 0.000 1.106 177 N CA 0.272 53.302 53.050 -0.032 0.000 0.892 177 N CB 0.037 38.524 38.487 -0.001 0.000 0.969 177 N HN 0.254 nan 8.380 nan 0.000 0.454 178 I N 2.444 123.011 120.570 -0.005 0.000 2.668 178 I HA -0.103 4.067 4.170 -0.000 0.000 0.285 178 I C 0.567 176.692 176.117 0.013 0.000 1.168 178 I CA 0.412 61.719 61.300 0.012 0.000 1.424 178 I CB 0.234 38.145 38.000 -0.149 0.000 1.377 178 I HN 0.106 nan 8.210 nan 0.000 0.560 179 Q N 5.036 124.871 119.800 0.059 0.000 2.511 179 Q HA 0.553 4.893 4.340 -0.000 0.000 0.289 179 Q C -0.362 175.696 176.000 0.095 0.000 1.021 179 Q CA -1.198 54.626 55.803 0.034 0.000 0.785 179 Q CB 1.456 30.162 28.738 -0.054 0.000 1.472 179 Q HN 0.618 nan 8.270 nan 0.000 0.411 180 G N -0.609 108.237 108.800 0.076 0.000 2.321 180 G HA2 0.317 4.277 3.960 -0.000 0.000 0.237 180 G HA3 0.317 4.277 3.960 -0.000 0.000 0.237 180 G C 0.995 175.958 174.900 0.106 0.000 1.282 180 G CA 0.518 45.675 45.100 0.096 0.000 0.886 180 G HN 1.413 nan 8.290 nan 0.000 0.528 181 G N 2.008 110.886 108.800 0.130 0.000 2.234 181 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.235 181 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.235 181 G C 0.266 175.254 174.900 0.147 0.000 0.997 181 G CA 0.286 45.454 45.100 0.113 0.000 0.623 181 G HN 0.788 nan 8.290 nan 0.000 0.514 182 D N 0.848 121.370 120.400 0.203 0.000 2.399 182 D HA 0.453 5.093 4.640 -0.000 0.000 0.241 182 D C 1.131 177.544 176.300 0.188 0.000 1.133 182 D CA 0.720 54.857 54.000 0.228 0.000 0.890 182 D CB 1.734 42.732 40.800 0.329 0.000 1.201 182 D HN 0.947 nan 8.370 nan 0.000 0.432 183 V N -0.844 119.136 119.914 0.111 0.000 2.966 183 V HA 0.616 4.736 4.120 -0.000 0.000 0.317 183 V C 0.085 176.129 176.094 -0.084 0.000 1.070 183 V CA -0.854 61.483 62.300 0.061 0.000 1.008 183 V CB 1.521 33.361 31.823 0.028 0.000 1.070 183 V HN 0.350 nan 8.190 nan 0.000 0.457 184 I N 2.152 122.618 120.570 -0.174 0.000 2.382 184 I HA 0.408 4.578 4.170 -0.000 0.000 0.285 184 I C -0.691 175.251 176.117 -0.291 0.000 1.007 184 I CA -0.753 60.290 61.300 -0.429 0.000 1.142 184 I CB 1.761 39.468 38.000 -0.488 0.000 1.289 184 I HN 0.386 nan 8.210 nan 0.000 0.453 185 V N 5.579 125.334 119.914 -0.266 0.000 2.368 185 V HA 0.426 4.546 4.120 -0.000 0.000 0.266 185 V C 0.871 176.849 176.094 -0.195 0.000 1.045 185 V CA -0.381 61.811 62.300 -0.179 0.000 0.899 185 V CB 1.062 32.822 31.823 -0.104 0.000 1.006 185 V HN 0.874 nan 8.190 nan 0.000 0.470 186 G N 5.212 113.875 108.800 -0.228 0.000 2.377 186 G HA2 0.640 4.600 3.960 -0.000 0.000 0.299 186 G HA3 0.640 4.600 3.960 -0.000 0.000 0.299 186 G C -0.762 174.191 174.900 0.089 0.000 1.150 186 G CA -0.619 44.334 45.100 -0.244 0.000 0.847 186 G HN 0.616 nan 8.290 nan 0.000 0.501 187 L N 2.103 123.387 121.223 0.102 0.000 2.298 187 L HA 0.511 4.851 4.340 -0.000 0.000 0.284 187 L C 0.895 177.877 176.870 0.187 0.000 1.013 187 L CA -0.957 53.958 54.840 0.125 0.000 0.824 187 L CB 1.600 43.622 42.059 -0.062 0.000 1.221 187 L HN 0.640 nan 8.230 nan 0.000 0.418 188 A N 2.056 124.839 122.820 -0.062 0.000 2.561 188 A HA 0.170 4.490 4.320 -0.000 0.000 0.234 188 A C 1.216 178.825 177.584 0.042 0.000 1.055 188 A CA 0.431 52.251 52.037 -0.362 0.000 0.756 188 A CB 0.327 18.846 19.000 -0.801 0.000 0.986 188 A HN 0.912 nan 8.150 nan 0.000 0.505 189 S N 0.712 116.452 115.700 0.065 0.000 2.503 189 S HA 0.140 4.610 4.470 -0.000 0.000 0.217 189 S C 0.864 175.443 174.600 -0.035 0.000 0.999 189 S CA 0.524 58.796 58.200 0.120 0.000 0.914 189 S CB -0.454 62.871 63.200 0.209 0.000 0.782 189 S HN 1.442 nan 8.310 nan 0.000 0.520 190 S N -0.378 115.263 115.700 -0.099 0.000 2.726 190 S HA 0.892 5.362 4.470 -0.000 0.000 0.308 190 S C 0.576 175.024 174.600 -0.253 0.000 1.115 190 S CA -0.202 57.865 58.200 -0.221 0.000 0.965 190 S CB 1.191 64.316 63.200 -0.125 0.000 1.145 190 S HN 1.478 nan 8.310 nan 0.000 0.532 191 G N 0.116 108.666 108.800 -0.417 0.000 2.443 191 G HA2 0.040 4.000 3.960 -0.000 0.000 0.209 191 G HA3 0.040 4.000 3.960 -0.000 0.000 0.209 191 G C -0.977 173.786 174.900 -0.229 0.000 1.176 191 G CA -0.085 44.909 45.100 -0.176 0.000 1.074 191 G HN 1.056 nan 8.290 nan 0.000 0.577 192 Q N -0.162 119.566 119.800 -0.120 0.000 2.334 192 Q HA 0.605 4.945 4.340 -0.000 0.000 0.249 192 Q C 0.006 175.907 176.000 -0.165 0.000 0.909 192 Q CA 0.024 55.746 55.803 -0.136 0.000 0.823 192 Q CB 1.324 30.034 28.738 -0.046 0.000 1.353 192 Q HN 1.678 nan 8.270 nan 0.000 0.433 193 A N 1.555 124.208 122.820 -0.278 0.000 2.346 193 A HA 0.275 4.595 4.320 -0.000 0.000 0.252 193 A C 1.238 178.627 177.584 -0.325 0.000 1.089 193 A CA 0.463 52.258 52.037 -0.402 0.000 0.797 193 A CB 0.321 18.802 19.000 -0.865 0.000 1.047 193 A HN 0.913 nan 8.150 nan 0.000 0.494 194 T N -1.912 112.489 114.554 -0.256 0.000 2.881 194 T HA -0.197 4.153 4.350 -0.000 0.000 0.270 194 T C 1.016 175.712 174.700 -0.006 0.000 1.068 194 T CA 2.004 64.060 62.100 -0.073 0.000 1.131 194 T CB -0.632 68.252 68.868 0.028 0.000 0.871 194 T HN 0.861 nan 8.240 nan 0.000 0.479 195 Y N 0.542 120.874 120.300 0.055 0.000 2.493 195 Y HA 0.647 5.197 4.550 -0.000 0.000 0.275 195 Y C 0.350 176.240 175.900 -0.016 0.000 1.183 195 Y CA -1.596 56.517 58.100 0.022 0.000 1.258 195 Y CB -0.554 37.922 38.460 0.025 0.000 1.108 195 Y HN 0.191 nan 8.280 nan 0.000 0.521 196 E N 0.089 120.235 120.200 -0.090 0.000 2.212 196 E HA 0.265 4.615 4.350 -0.000 0.000 0.270 196 E C 0.245 176.823 176.600 -0.036 0.000 0.956 196 E CA -0.743 55.620 56.400 -0.061 0.000 0.825 196 E CB 1.763 31.371 29.700 -0.152 0.000 1.167 196 E HN -0.027 nan 8.360 nan 0.000 0.400 197 K N 0.779 121.167 120.400 -0.020 0.000 2.352 197 K HA 0.065 4.385 4.320 -0.000 0.000 0.194 197 K C 0.122 176.718 176.600 -0.007 0.000 1.038 197 K CA 0.627 56.910 56.287 -0.006 0.000 1.023 197 K CB 0.012 32.514 32.500 0.003 0.000 0.840 197 K HN 0.687 nan 8.250 nan 0.000 0.519 198 E N -1.948 118.242 120.200 -0.017 0.000 2.447 198 E HA 0.230 4.580 4.350 -0.000 0.000 0.279 198 E C -1.044 175.562 176.600 0.010 0.000 1.053 198 E CA -1.109 55.298 56.400 0.011 0.000 0.840 198 E CB 0.344 30.055 29.700 0.019 0.000 1.409 198 E HN 0.050 nan 8.360 nan 0.000 0.461 199 Y N 2.141 122.410 120.300 -0.052 0.000 2.810 199 Y HA 0.042 4.592 4.550 -0.000 0.000 0.332 199 Y C -0.282 175.577 175.900 -0.067 0.000 1.243 199 Y CA 0.537 58.603 58.100 -0.057 0.000 1.537 199 Y CB 0.515 38.946 38.460 -0.048 0.000 1.265 199 Y HN 0.521 nan 8.280 nan 0.000 0.572 200 N N 4.183 122.398 118.700 -0.809 0.000 2.446 200 N HA 0.194 4.934 4.740 -0.000 0.000 0.265 200 N C 0.643 175.605 175.510 -0.914 0.000 0.975 200 N CA 0.362 53.045 53.050 -0.611 0.000 0.928 200 N CB 1.614 39.866 38.487 -0.392 0.000 1.160 200 N HN 1.029 nan 8.380 nan 0.000 0.495 201 G N 1.469 109.981 108.800 -0.479 0.000 2.534 201 G HA2 0.270 4.230 3.960 -0.000 0.000 0.217 201 G HA3 0.270 4.230 3.960 -0.000 0.000 0.217 201 G C 0.711 175.480 174.900 -0.220 0.000 1.128 201 G CA 0.604 45.558 45.100 -0.243 0.000 0.784 201 G HN 0.988 nan 8.290 nan 0.000 0.542 205 S N -0.194 115.583 115.700 0.129 0.000 2.701 205 S HA 0.287 4.757 4.470 -0.000 0.000 0.242 205 S C 0.210 174.865 174.600 0.092 0.000 1.025 205 S CA -0.330 57.934 58.200 0.106 0.000 1.016 205 S CB 0.046 63.302 63.200 0.094 0.000 0.977 205 S HN 0.449 nan 8.310 nan 0.000 0.546 206 N N 0.818 119.575 118.700 0.094 0.000 2.473 206 N HA 0.536 5.276 4.740 -0.000 0.000 0.291 206 N C 0.790 176.309 175.510 0.013 0.000 1.083 206 N CA 0.379 53.440 53.050 0.018 0.000 0.951 206 N CB 1.250 39.708 38.487 -0.047 0.000 1.164 206 N HN 0.133 nan 8.380 nan 0.000 0.480 207 G N 0.629 109.374 108.800 -0.091 0.000 2.143 207 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.249 207 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.249 207 G C 0.656 175.669 174.900 0.189 0.000 0.981 207 G CA -0.282 44.730 45.100 -0.146 0.000 0.665 207 G HN 0.438 nan 8.290 nan 0.000 0.528 208 L N 0.538 121.859 121.223 0.164 0.000 2.156 208 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 208 L C 2.915 179.879 176.870 0.157 0.000 1.095 208 L CA 2.516 57.463 54.840 0.180 0.000 0.770 208 L CB -1.652 40.490 42.059 0.137 0.000 0.914 208 L HN 0.390 nan 8.230 nan 0.000 0.439 209 T N 0.009 114.637 114.554 0.124 0.000 2.635 209 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 209 T C 2.069 176.874 174.700 0.176 0.000 1.040 209 T CA 2.093 64.272 62.100 0.133 0.000 1.156 209 T CB -0.142 68.776 68.868 0.084 0.000 0.863 209 T HN 0.554 nan 8.240 nan 0.000 0.430 210 S N 1.614 117.405 115.700 0.151 0.000 2.377 210 S HA 0.177 4.647 4.470 -0.000 0.000 0.223 210 S C 2.463 177.177 174.600 0.189 0.000 1.030 210 S CA 0.798 59.095 58.200 0.162 0.000 0.970 210 S CB -0.608 62.669 63.200 0.128 0.000 0.830 210 S HN 0.477 nan 8.310 nan 0.000 0.473 211 A N 2.506 125.463 122.820 0.227 0.000 1.940 211 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 211 A C 2.368 180.035 177.584 0.138 0.000 1.176 211 A CA 1.476 53.611 52.037 0.163 0.000 0.631 211 A CB -0.681 18.425 19.000 0.177 0.000 0.814 211 A HN 0.601 nan 8.150 nan 0.000 0.446 212 R N -1.258 119.351 120.500 0.181 0.000 2.083 212 R HA -0.136 4.204 4.340 -0.000 0.000 0.237 212 R C 2.213 178.653 176.300 0.233 0.000 1.137 212 R CA 1.688 57.937 56.100 0.247 0.000 0.951 212 R CB -0.521 29.837 30.300 0.098 0.000 0.851 212 R HN 0.649 nan 8.270 nan 0.000 0.434 213 H N 0.073 119.237 119.070 0.156 0.000 2.395 213 H HA -0.022 4.534 4.556 -0.000 0.000 0.299 213 H C 1.361 176.723 175.328 0.056 0.000 1.070 213 H CA 1.096 57.155 56.048 0.019 0.000 1.356 213 H CB 0.086 29.741 29.762 -0.178 0.000 1.401 213 H HN 0.223 nan 8.280 nan 0.000 0.524 214 D N 0.081 120.565 120.400 0.139 0.000 2.194 214 D HA -0.067 4.573 4.640 -0.000 0.000 0.204 214 D C 2.258 178.539 176.300 -0.031 0.000 0.964 214 D CA 0.403 54.431 54.000 0.047 0.000 0.846 214 D CB 0.172 40.985 40.800 0.022 0.000 0.962 214 D HN 0.138 nan 8.370 nan 0.000 0.490 215 V N 0.167 120.005 119.914 -0.127 0.000 2.500 215 V HA 0.003 4.123 4.120 -0.000 0.000 0.243 215 V C 0.594 176.423 176.094 -0.441 0.000 1.039 215 V CA 0.683 62.746 62.300 -0.395 0.000 1.053 215 V CB -0.091 31.299 31.823 -0.721 0.000 0.695 215 V HN -0.063 nan 8.190 nan 0.000 0.463 216 F N 0.759 120.770 119.950 0.102 0.000 2.403 216 F HA 0.533 5.060 4.527 -0.000 0.000 0.326 216 F C 0.892 176.772 175.800 0.133 0.000 1.081 216 F CA -0.735 57.321 58.000 0.093 0.000 1.041 216 F CB 1.029 40.037 39.000 0.013 0.000 1.234 216 F HN 0.002 nan 8.300 nan 0.000 0.503 217 S N 0.974 116.881 115.700 0.345 0.000 2.730 217 S HA 0.380 4.850 4.470 -0.000 0.000 0.284 217 S C 0.866 175.606 174.600 0.234 0.000 1.153 217 S CA -0.834 57.539 58.200 0.287 0.000 0.995 217 S CB 1.363 64.744 63.200 0.302 0.000 1.058 217 S HN 0.510 nan 8.310 nan 0.000 0.552 218 K N 0.248 120.791 120.400 0.237 0.000 2.147 218 K HA -0.094 4.226 4.320 -0.000 0.000 0.205 218 K C 1.949 178.629 176.600 0.133 0.000 1.049 218 K CA 1.454 57.852 56.287 0.185 0.000 0.936 218 K CB -0.817 31.775 32.500 0.154 0.000 0.722 218 K HN 0.904 nan 8.250 nan 0.000 0.446 219 Y N 0.215 120.541 120.300 0.043 0.000 2.298 219 Y HA -0.153 4.397 4.550 -0.000 0.000 0.287 219 Y C 1.726 177.618 175.900 -0.014 0.000 1.164 219 Y CA 0.858 58.963 58.100 0.007 0.000 1.229 219 Y CB -1.127 37.325 38.460 -0.012 0.000 0.977 219 Y HN -0.104 nan 8.280 nan 0.000 0.538 220 L N 0.388 121.156 121.223 -0.758 0.000 2.217 220 L HA -0.053 4.287 4.340 -0.000 0.000 0.211 220 L C 2.872 179.651 176.870 -0.151 0.000 1.107 220 L CA 0.799 55.230 54.840 -0.682 0.000 0.783 220 L CB -0.802 40.585 42.059 -1.121 0.000 0.919 220 L HN 0.426 nan 8.230 nan 0.000 0.442 221 A N 0.311 123.186 122.820 0.092 0.000 1.877 221 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 221 A C 2.353 180.112 177.584 0.292 0.000 1.186 221 A CA 1.661 53.904 52.037 0.344 0.000 0.620 221 A CB -0.252 18.896 19.000 0.246 0.000 0.822 221 A HN 0.302 nan 8.150 nan 0.000 0.443 222 K N -0.970 119.507 120.400 0.128 0.000 2.243 222 K HA 0.011 4.331 4.320 -0.000 0.000 0.201 222 K C 2.086 178.674 176.600 -0.021 0.000 1.051 222 K CA 0.965 57.298 56.287 0.078 0.000 0.970 222 K CB 0.005 32.540 32.500 0.059 0.000 0.755 222 K HN 0.435 nan 8.250 nan 0.000 0.465 223 K N 0.076 120.390 120.400 -0.142 0.000 2.103 223 K HA -0.083 4.237 4.320 -0.000 0.000 0.204 223 K C -0.102 176.149 176.600 -0.582 0.000 1.052 223 K CA 1.139 57.162 56.287 -0.440 0.000 0.945 223 K CB 0.266 32.376 32.500 -0.651 0.000 0.722 223 K HN 0.009 nan 8.250 nan 0.000 0.443 224 Y N 0.031 120.389 120.300 0.097 0.000 2.511 224 Y HA 0.254 4.804 4.550 -0.000 0.000 0.356 224 Y C -2.114 173.942 175.900 0.260 0.000 1.002 224 Y CA -2.521 55.686 58.100 0.178 0.000 1.127 224 Y CB 1.289 39.857 38.460 0.179 0.000 1.137 224 Y HN 0.106 nan 8.280 nan 0.000 0.652 225 P HA -0.196 nan 4.420 nan 0.000 0.222 225 P C 1.125 178.391 177.300 -0.057 0.000 1.147 225 P CA 1.465 64.618 63.100 0.088 0.000 0.790 225 P CB 0.433 32.147 31.700 0.024 0.000 0.780 226 E N 0.956 121.200 120.200 0.074 0.000 2.338 226 E HA -0.109 4.240 4.350 -0.000 0.000 0.197 226 E C 1.574 178.179 176.600 0.008 0.000 1.007 226 E CA 1.352 57.751 56.400 -0.002 0.000 0.849 226 E CB -0.965 28.728 29.700 -0.011 0.000 0.774 226 E HN 0.342 nan 8.360 nan 0.000 0.506 227 S N -0.350 115.471 115.700 0.202 0.000 2.522 227 S HA -0.034 4.436 4.470 -0.000 0.000 0.227 227 S C 0.557 175.387 174.600 0.382 0.000 0.986 227 S CA 0.258 58.636 58.200 0.297 0.000 0.929 227 S CB -0.764 62.715 63.200 0.465 0.000 0.769 227 S HN 0.516 nan 8.310 nan 0.000 0.529 228 Y N -1.382 119.016 120.300 0.164 0.000 2.670 228 Y HA 0.699 5.249 4.550 -0.000 0.000 0.334 228 Y C -1.376 174.573 175.900 0.081 0.000 1.185 228 Y CA -1.982 56.203 58.100 0.142 0.000 1.053 228 Y CB 0.192 38.771 38.460 0.197 0.000 1.298 228 Y HN -0.097 nan 8.280 nan 0.000 0.459 229 D N 1.339 121.788 120.400 0.080 0.000 2.339 229 D HA 0.333 4.972 4.640 -0.000 0.000 0.256 229 D C 0.969 177.242 176.300 -0.045 0.000 1.214 229 D CA 0.580 54.560 54.000 -0.032 0.000 0.877 229 D CB 1.748 42.567 40.800 0.032 0.000 1.111 229 D HN 0.895 nan 8.370 nan 0.000 0.478 230 A N 3.971 126.679 122.820 -0.187 0.000 2.131 230 A HA -0.074 4.246 4.320 -0.000 0.000 0.220 230 A C 2.002 179.605 177.584 0.031 0.000 1.158 230 A CA 1.652 53.636 52.037 -0.089 0.000 0.665 230 A CB -0.394 18.540 19.000 -0.111 0.000 0.795 230 A HN 0.643 nan 8.150 nan 0.000 0.460 231 A N -0.537 122.292 122.820 0.015 0.000 2.119 231 A HA 0.279 4.598 4.320 -0.000 0.000 0.217 231 A C 0.987 178.585 177.584 0.023 0.000 1.153 231 A CA 0.523 52.570 52.037 0.017 0.000 0.692 231 A CB -0.570 18.432 19.000 0.002 0.000 0.799 231 A HN 0.281 nan 8.150 nan 0.000 0.458 232 V N 2.085 122.026 119.914 0.044 0.000 2.585 232 V HA 0.111 4.231 4.120 -0.000 0.000 0.296 232 V C -2.114 173.968 176.094 -0.020 0.000 1.035 232 V CA -1.166 61.125 62.300 -0.015 0.000 1.084 232 V CB 0.427 32.198 31.823 -0.087 0.000 0.953 232 V HN 0.259 nan 8.190 nan 0.000 0.483 233 P HA 0.091 nan 4.420 nan 0.000 0.266 233 P C 0.895 178.165 177.300 -0.049 0.000 1.195 233 P CA -0.142 62.938 63.100 -0.032 0.000 0.768 233 P CB 0.440 32.117 31.700 -0.038 0.000 0.838 234 K N 1.544 121.934 120.400 -0.016 0.000 2.152 234 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 234 K C 1.699 178.278 176.600 -0.034 0.000 1.048 234 K CA 1.577 57.855 56.287 -0.015 0.000 0.933 234 K CB -0.847 31.665 32.500 0.020 0.000 0.721 234 K HN 0.607 nan 8.250 nan 0.000 0.447 235 E N 0.537 120.719 120.200 -0.030 0.000 2.171 235 E HA -0.109 4.241 4.350 -0.000 0.000 0.197 235 E C 1.800 178.370 176.600 -0.051 0.000 0.997 235 E CA 1.260 57.643 56.400 -0.029 0.000 0.810 235 E CB -0.219 29.467 29.700 -0.023 0.000 0.738 235 E HN 0.359 nan 8.360 nan 0.000 0.467 236 L N -0.253 120.912 121.223 -0.098 0.000 2.513 236 L HA 0.122 4.461 4.340 -0.000 0.000 0.222 236 L C 0.178 176.894 176.870 -0.257 0.000 1.096 236 L CA -0.227 54.524 54.840 -0.149 0.000 0.857 236 L CB 0.408 42.359 42.059 -0.179 0.000 1.026 236 L HN -0.090 nan 8.230 nan 0.000 0.469 237 V N 0.797 120.540 119.914 -0.285 0.000 2.470 237 V HA -0.011 4.109 4.120 -0.000 0.000 0.276 237 V C -0.132 175.902 176.094 -0.099 0.000 1.040 237 V CA -0.438 61.608 62.300 -0.424 0.000 1.008 237 V CB -0.518 31.032 31.823 -0.456 0.000 0.990 237 V HN 0.299 nan 8.190 nan 0.000 0.477 238 Y N 3.439 123.886 120.300 0.245 0.000 2.976 238 Y HA -0.243 4.306 4.550 -0.000 0.000 0.209 238 Y C 1.773 177.718 175.900 0.074 0.000 1.200 238 Y CA 0.837 59.011 58.100 0.122 0.000 0.840 238 Y CB -1.874 36.600 38.460 0.023 0.000 1.185 238 Y HN 0.868 nan 8.280 nan 0.000 0.445 239 S N -1.586 114.209 115.700 0.159 0.000 2.575 239 S HA 0.341 4.811 4.470 -0.000 0.000 0.215 239 S C 1.326 175.975 174.600 0.082 0.000 0.966 239 S CA 0.009 58.263 58.200 0.090 0.000 0.911 239 S CB 0.323 63.546 63.200 0.038 0.000 0.780 239 S HN 0.689 nan 8.310 nan 0.000 0.514 240 G N 0.376 109.235 108.800 0.099 0.000 2.563 240 G HA2 0.486 4.446 3.960 -0.000 0.000 0.283 240 G HA3 0.486 4.446 3.960 -0.000 0.000 0.283 240 G C 0.722 175.658 174.900 0.060 0.000 1.309 240 G CA -0.326 44.800 45.100 0.044 0.000 1.022 240 G HN 0.378 nan 8.290 nan 0.000 0.501 241 G N -1.529 107.282 108.800 0.018 0.000 3.020 241 G HA2 0.312 4.272 3.960 -0.000 0.000 0.217 241 G HA3 0.312 4.272 3.960 -0.000 0.000 0.217 241 G C 0.468 175.399 174.900 0.052 0.000 1.144 241 G CA -0.232 44.889 45.100 0.034 0.000 0.760 241 G HN 0.328 nan 8.290 nan 0.000 0.548 242 L N 0.900 122.153 121.223 0.049 0.000 2.322 242 L HA 0.458 4.798 4.340 -0.000 0.000 0.279 242 L C -0.073 177.002 176.870 0.342 0.000 1.036 242 L CA -0.826 54.080 54.840 0.110 0.000 0.807 242 L CB 1.894 43.943 42.059 -0.017 0.000 1.226 242 L HN -0.062 nan 8.230 nan 0.000 0.433 243 K N 1.833 122.414 120.400 0.302 0.000 2.118 243 K HA 0.291 4.611 4.320 -0.000 0.000 0.264 243 K C 0.979 177.818 176.600 0.399 0.000 1.000 243 K CA -0.605 55.911 56.287 0.381 0.000 0.929 243 K CB 1.449 33.998 32.500 0.080 0.000 1.021 243 K HN 0.502 nan 8.250 nan 0.000 0.463 244 L N 0.893 122.267 121.223 0.251 0.000 2.129 244 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 244 L C 1.989 178.976 176.870 0.196 0.000 1.087 244 L CA 1.645 56.517 54.840 0.052 0.000 0.757 244 L CB -0.677 41.326 42.059 -0.093 0.000 0.896 244 L HN 0.825 nan 8.230 nan 0.000 0.434 245 T N -5.590 109.043 114.554 0.132 0.000 3.105 245 T HA 0.121 4.471 4.350 -0.000 0.000 0.253 245 T C 0.389 175.138 174.700 0.082 0.000 1.047 245 T CA -0.553 61.603 62.100 0.094 0.000 0.944 245 T CB -0.204 68.661 68.868 -0.005 0.000 1.016 245 T HN -0.027 nan 8.240 nan 0.000 0.544 246 D N 3.146 123.608 120.400 0.104 0.000 2.417 246 D HA 0.167 4.807 4.640 -0.000 0.000 0.250 246 D C 0.271 176.615 176.300 0.072 0.000 1.166 246 D CA 0.167 54.211 54.000 0.073 0.000 0.881 246 D CB 0.804 41.651 40.800 0.080 0.000 1.164 246 D HN 0.147 nan 8.370 nan 0.000 0.467 247 K N 2.079 122.503 120.400 0.040 0.000 2.326 247 K HA 0.213 4.533 4.320 -0.000 0.000 0.275 247 K C 0.244 176.854 176.600 0.017 0.000 1.018 247 K CA -0.436 55.868 56.287 0.028 0.000 0.962 247 K CB 1.108 33.615 32.500 0.011 0.000 0.953 247 K HN 0.351 nan 8.250 nan 0.000 0.475 248 I N 3.369 123.942 120.570 0.005 0.000 2.315 248 I HA 0.012 4.182 4.170 -0.000 0.000 0.291 248 I C 1.872 177.971 176.117 -0.031 0.000 1.006 248 I CA 0.183 61.475 61.300 -0.014 0.000 1.265 248 I CB 0.605 38.592 38.000 -0.022 0.000 1.387 248 I HN 0.778 nan 8.210 nan 0.000 0.475 249 E N 5.558 125.742 120.200 -0.027 0.000 2.051 249 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 249 E C 1.506 178.077 176.600 -0.048 0.000 0.991 249 E CA 1.456 57.838 56.400 -0.030 0.000 0.799 249 E CB -0.466 nan 29.700 nan 0.000 0.748 249 E HN 0.755 nan 8.360 nan 0.000 0.449 250 E N -0.177 119.992 120.200 -0.052 0.000 2.086 250 E HA -0.180 4.170 4.350 -0.000 0.000 0.200 250 E C 2.226 178.748 176.600 -0.129 0.000 1.012 250 E CA 1.637 57.992 56.400 -0.073 0.000 0.812 250 E CB -0.171 29.492 29.700 -0.063 0.000 0.743 250 E HN 0.564 nan 8.360 nan 0.000 0.453 251 L N -1.397 119.734 121.223 -0.153 0.000 2.515 251 L HA 0.234 4.574 4.340 -0.000 0.000 0.223 251 L C 1.377 178.143 176.870 -0.174 0.000 1.079 251 L CA 0.247 54.932 54.840 -0.257 0.000 0.857 251 L CB 0.201 42.078 42.059 -0.304 0.000 1.050 251 L HN 0.190 nan 8.230 nan 0.000 0.476 252 G N 2.437 111.178 108.800 -0.098 0.000 2.305 252 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.287 252 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.287 252 G C 0.073 174.950 174.900 -0.039 0.000 1.036 252 G CA 0.908 45.973 45.100 -0.058 0.000 0.887 252 G HN 0.526 nan 8.290 nan 0.000 0.505 253 I N -3.489 117.063 120.570 -0.030 0.000 3.074 253 I HA 0.784 4.954 4.170 -0.000 0.000 0.310 253 I C -0.114 176.017 176.117 0.024 0.000 1.153 253 I CA -1.547 59.755 61.300 0.003 0.000 0.993 253 I CB 1.927 39.933 38.000 0.011 0.000 1.237 253 I HN 0.052 nan 8.210 nan 0.000 0.443 254 D N 3.092 123.524 120.400 0.054 0.000 2.344 254 D HA 0.361 5.001 4.640 -0.000 0.000 0.244 254 D C 1.018 177.375 176.300 0.095 0.000 1.134 254 D CA -0.152 53.905 54.000 0.094 0.000 0.930 254 D CB 1.469 42.369 40.800 0.168 0.000 1.175 254 D HN 0.755 nan 8.370 nan 0.000 0.437 255 A N 1.554 124.468 122.820 0.157 0.000 1.933 255 A HA 0.030 4.349 4.320 -0.000 0.000 0.218 255 A C 2.094 179.858 177.584 0.301 0.000 1.175 255 A CA 1.751 53.912 52.037 0.207 0.000 0.628 255 A CB -1.408 17.751 19.000 0.266 0.000 0.814 255 A HN 0.693 nan 8.150 nan 0.000 0.444 256 G N 0.167 109.115 108.800 0.246 0.000 2.433 256 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.216 256 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.216 256 G C 1.062 175.805 174.900 -0.262 0.000 1.186 256 G CA 0.698 45.793 45.100 -0.008 0.000 0.779 256 G HN 0.382 nan 8.290 nan 0.000 0.543 260 L N 0.905 122.072 121.223 -0.094 0.000 2.554 260 L HA 0.220 4.560 4.340 -0.000 0.000 0.226 260 L C 0.952 177.749 176.870 -0.122 0.000 1.137 260 L CA 0.322 55.081 54.840 -0.134 0.000 0.863 260 L CB 0.039 41.945 42.059 -0.255 0.000 0.985 260 L HN 0.234 nan 8.230 nan 0.000 0.451 261 S N 1.568 117.200 115.700 -0.114 0.000 3.545 261 S HA -0.048 4.422 4.470 -0.000 0.000 0.421 261 S C -2.118 172.432 174.600 -0.083 0.000 1.160 261 S CA -0.706 57.427 58.200 -0.111 0.000 1.002 261 S CB -0.371 62.752 63.200 -0.129 0.000 0.703 261 S HN 0.051 nan 8.310 nan 0.000 0.505 262 P HA 0.065 nan 4.420 nan 0.000 0.268 262 P C -0.197 177.079 177.300 -0.040 0.000 1.204 262 P CA -0.117 62.952 63.100 -0.052 0.000 0.768 262 P CB 0.202 31.872 31.700 -0.052 0.000 0.842 263 T N 4.252 118.804 114.554 -0.003 0.000 2.708 263 T HA -0.053 4.297 4.350 -0.000 0.000 0.271 263 T C 0.690 175.375 174.700 -0.026 0.000 0.985 263 T CA 0.155 62.268 62.100 0.023 0.000 1.229 263 T CB -0.426 68.487 68.868 0.075 0.000 0.934 263 T HN 0.355 nan 8.240 nan 0.000 0.522 264 R N 3.137 123.589 120.500 -0.081 0.000 2.538 264 R HA 0.059 4.399 4.340 -0.000 0.000 0.282 264 R C 0.349 176.493 176.300 -0.260 0.000 1.009 264 R CA 0.140 56.117 56.100 -0.204 0.000 1.063 264 R CB 0.325 30.419 30.300 -0.345 0.000 0.945 264 R HN 0.521 nan 8.270 nan 0.000 0.414 265 T N 3.381 117.816 114.554 -0.199 0.000 2.882 265 T HA 0.234 4.584 4.350 -0.000 0.000 0.287 265 T C -0.007 174.509 174.700 -0.307 0.000 0.992 265 T CA -0.428 61.549 62.100 -0.204 0.000 1.076 265 T CB 0.487 69.270 68.868 -0.140 0.000 0.961 265 T HN 0.614 nan 8.240 nan 0.000 0.490 266 Y N 2.770 123.027 120.300 -0.071 0.000 2.458 266 Y HA 0.374 4.924 4.550 -0.000 0.000 0.256 266 Y C 2.142 177.925 175.900 -0.194 0.000 1.159 266 Y CA -0.040 58.007 58.100 -0.089 0.000 1.261 266 Y CB -0.342 38.062 38.460 -0.094 0.000 1.119 266 Y HN 0.808 nan 8.280 nan 0.000 0.524 267 A N 1.256 123.995 122.820 -0.136 0.000 1.892 267 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 267 A C -0.231 177.176 177.584 -0.294 0.000 1.188 267 A CA 1.754 53.671 52.037 -0.200 0.000 0.631 267 A CB -1.580 17.293 19.000 -0.211 0.000 0.822 267 A HN 0.250 nan 8.150 nan 0.000 0.447 268 P HA -0.083 nan 4.420 nan 0.000 0.217 268 P C 1.615 178.472 177.300 -0.738 0.000 1.150 268 P CA 1.256 63.976 63.100 -0.633 0.000 0.832 268 P CB -0.123 31.009 31.700 -0.948 0.000 0.787 269 V N -0.146 119.356 119.914 -0.686 0.000 2.307 269 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 269 V C 2.299 178.310 176.094 -0.138 0.000 1.045 269 V CA 1.595 63.663 62.300 -0.386 0.000 1.024 269 V CB -1.128 30.632 31.823 -0.105 0.000 0.651 269 V HN 0.020 nan 8.190 nan 0.000 0.449 270 I N -0.018 120.479 120.570 -0.123 0.000 2.315 270 I HA -0.154 4.016 4.170 -0.000 0.000 0.248 270 I C 2.438 178.506 176.117 -0.081 0.000 1.117 270 I CA 1.327 62.574 61.300 -0.089 0.000 1.404 270 I CB -1.359 36.581 38.000 -0.100 0.000 1.071 270 I HN 0.338 nan 8.210 nan 0.000 0.419 271 K N 1.470 121.809 120.400 -0.101 0.000 2.020 271 K HA -0.178 4.142 4.320 -0.000 0.000 0.212 271 K C 2.097 178.685 176.600 -0.020 0.000 1.050 271 K CA 1.696 57.944 56.287 -0.066 0.000 0.929 271 K CB -0.343 32.109 32.500 -0.080 0.000 0.714 271 K HN 0.192 nan 8.250 nan 0.000 0.443 272 V N 1.695 121.619 119.914 0.017 0.000 2.358 272 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 272 V C 2.527 178.643 176.094 0.037 0.000 1.047 272 V CA 1.417 63.761 62.300 0.074 0.000 1.035 272 V CB -0.472 31.472 31.823 0.202 0.000 0.658 272 V HN 0.267 nan 8.190 nan 0.000 0.452 273 L N -0.290 120.943 121.223 0.017 0.000 2.042 273 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 273 L C 2.187 179.034 176.870 -0.038 0.000 1.076 273 L CA 1.939 56.772 54.840 -0.012 0.000 0.749 273 L CB -0.520 41.523 42.059 -0.026 0.000 0.893 273 L HN 0.205 nan 8.230 nan 0.000 0.432 274 L N -1.025 120.174 121.223 -0.041 0.000 2.056 274 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 274 L C 2.265 179.113 176.870 -0.036 0.000 1.078 274 L CA 1.119 55.929 54.840 -0.048 0.000 0.749 274 L CB -0.829 41.198 42.059 -0.052 0.000 0.901 274 L HN 0.252 nan 8.230 nan 0.000 0.433 275 D N 0.243 120.631 120.400 -0.020 0.000 2.116 275 D HA -0.248 4.392 4.640 -0.000 0.000 0.193 275 D C 2.117 178.407 176.300 -0.016 0.000 0.998 275 D CA 1.481 55.474 54.000 -0.011 0.000 0.836 275 D CB -0.031 40.772 40.800 0.005 0.000 0.951 275 D HN 0.236 nan 8.370 nan 0.000 0.449 276 K N -0.341 120.047 120.400 -0.019 0.000 2.098 276 K HA 0.067 4.387 4.320 -0.000 0.000 0.203 276 K C 1.329 177.892 176.600 -0.061 0.000 1.051 276 K CA 0.588 56.859 56.287 -0.027 0.000 0.957 276 K CB 0.283 32.773 32.500 -0.017 0.000 0.738 276 K HN 0.096 nan 8.250 nan 0.000 0.447 277 L N 0.152 121.322 121.223 -0.089 0.000 3.333 277 L HA 0.256 4.596 4.340 -0.000 0.000 0.299 277 L C 1.512 178.302 176.870 -0.134 0.000 1.256 277 L CA -0.291 54.456 54.840 -0.156 0.000 1.037 277 L CB 0.422 42.343 42.059 -0.230 0.000 1.423 277 L HN 0.065 nan 8.230 nan 0.000 0.605 278 R N 1.241 121.690 120.500 -0.085 0.000 2.134 278 R HA -0.246 4.094 4.340 -0.000 0.000 0.248 278 R C 2.318 178.582 176.300 -0.061 0.000 1.143 278 R CA 2.324 58.382 56.100 -0.069 0.000 0.957 278 R CB -0.090 30.179 30.300 -0.051 0.000 0.867 278 R HN 0.463 nan 8.270 nan 0.000 0.441 279 S N -0.494 115.174 115.700 -0.054 0.000 2.474 279 S HA -0.082 4.387 4.470 -0.000 0.000 0.235 279 S C 1.401 175.990 174.600 -0.018 0.000 0.997 279 S CA 0.732 58.918 58.200 -0.023 0.000 0.949 279 S CB 0.182 63.375 63.200 -0.012 0.000 0.766 279 S HN 0.393 nan 8.310 nan 0.000 0.517 280 Q N 0.162 119.905 119.800 -0.096 0.000 2.281 280 Q HA 0.421 4.761 4.340 -0.000 0.000 0.215 280 Q C 0.120 175.980 176.000 -0.234 0.000 0.867 280 Q CA 0.009 55.717 55.803 -0.158 0.000 0.940 280 Q CB 0.250 28.758 28.738 -0.382 0.000 1.111 280 Q HN 0.601 nan 8.270 nan 0.000 0.513 281 I N 1.570 122.061 120.570 -0.133 0.000 2.379 281 I HA 0.017 4.187 4.170 -0.000 0.000 0.290 281 I C 1.227 177.369 176.117 0.041 0.000 1.063 281 I CA 0.039 61.277 61.300 -0.103 0.000 1.351 281 I CB 0.557 38.514 38.000 -0.072 0.000 1.410 281 I HN 0.135 nan 8.210 nan 0.000 0.505 282 H N 4.299 123.396 119.070 0.046 0.000 2.482 282 H HA 0.219 4.775 4.556 -0.000 0.000 0.286 282 H C 1.099 176.446 175.328 0.032 0.000 1.017 282 H CA 0.064 56.145 56.048 0.054 0.000 1.322 282 H CB 0.534 30.351 29.762 0.092 0.000 1.426 282 H HN 0.759 nan 8.280 nan 0.000 0.546 286 H N 4.161 122.909 119.070 -0.536 0.000 2.864 286 H HA 0.199 4.755 4.556 -0.000 0.000 0.281 286 H C -0.103 175.288 175.328 0.105 0.000 1.093 286 H CA -0.461 55.478 56.048 -0.181 0.000 1.453 286 H CB 0.949 30.593 29.762 -0.195 0.000 1.462 286 H HN 0.811 nan 8.280 nan 0.000 0.480 287 C N 5.570 124.888 119.300 0.031 0.000 3.247 287 C HA 0.130 4.590 4.460 -0.000 0.000 0.573 287 C C 0.361 175.279 174.990 -0.119 0.000 1.106 287 C CA -0.314 58.694 59.018 -0.016 0.000 1.209 287 C CB -2.502 25.206 27.740 -0.053 0.000 1.460 287 C HN 0.652 nan 8.230 nan 0.000 0.634 288 S N 0.153 115.723 115.700 -0.215 0.000 2.707 288 S HA 0.715 5.185 4.470 -0.000 0.000 0.303 288 S C -0.233 174.310 174.600 -0.095 0.000 1.132 288 S CA 0.293 58.358 58.200 -0.224 0.000 1.046 288 S CB 1.251 64.133 63.200 -0.529 0.000 1.004 288 S HN 1.604 nan 8.310 nan 0.000 0.483 289 G N 1.411 110.170 108.800 -0.069 0.000 3.129 289 G HA2 0.395 4.355 3.960 -0.000 0.000 0.385 289 G HA3 0.395 4.355 3.960 -0.000 0.000 0.385 289 G C 0.984 175.864 174.900 -0.033 0.000 1.046 289 G CA 0.141 45.208 45.100 -0.056 0.000 0.933 289 G HN 2.483 nan 8.290 nan 0.000 0.424 290 G N 0.945 109.717 108.800 -0.047 0.000 2.217 290 G HA2 0.271 4.231 3.960 -0.000 0.000 0.246 290 G HA3 0.271 4.231 3.960 -0.000 0.000 0.246 290 G C 1.510 176.391 174.900 -0.032 0.000 0.990 290 G CA 1.676 46.770 45.100 -0.011 0.000 0.627 290 G HN 2.963 nan 8.290 nan 0.000 0.522 291 A N -1.039 121.754 122.820 -0.045 0.000 5.308 291 A HA -0.340 3.980 4.320 -0.000 0.000 0.321 291 A C 1.652 179.215 177.584 -0.036 0.000 1.849 291 A CA 2.528 54.528 52.037 -0.063 0.000 0.713 291 A CB -1.325 17.617 19.000 -0.096 0.000 1.360 291 A HN 1.252 nan 8.150 nan 0.000 0.384 292 Q N 0.462 120.238 119.800 -0.039 0.000 2.515 292 Q HA -0.005 4.335 4.340 -0.000 0.000 0.212 292 Q C 1.956 177.924 176.000 -0.053 0.000 0.970 292 Q CA 1.790 57.587 55.803 -0.010 0.000 0.941 292 Q CB -0.514 28.272 28.738 0.079 0.000 0.998 292 Q HN 1.133 nan 8.270 nan 0.000 0.518 293 T N -3.975 110.506 114.554 -0.122 0.000 3.060 293 T HA 0.132 4.482 4.350 -0.000 0.000 0.249 293 T C 1.618 176.307 174.700 -0.018 0.000 1.079 293 T CA -0.061 61.938 62.100 -0.168 0.000 1.013 293 T CB 0.277 68.953 68.868 -0.320 0.000 0.975 293 T HN 0.071 nan 8.240 nan 0.000 0.518 294 K N 0.863 121.324 120.400 0.103 0.000 2.103 294 K HA -0.011 4.309 4.320 -0.000 0.000 0.207 294 K C 1.288 178.105 176.600 0.362 0.000 1.048 294 K CA 0.690 57.148 56.287 0.284 0.000 0.930 294 K CB -0.578 32.103 32.500 0.302 0.000 0.716 294 K HN 0.353 nan 8.250 nan 0.000 0.444 298 F N 1.553 121.532 119.950 0.048 0.000 2.678 298 F HA 0.223 4.750 4.527 -0.000 0.000 0.305 298 F C 1.129 176.919 175.800 -0.017 0.000 1.090 298 F CA -0.118 57.894 58.000 0.020 0.000 1.272 298 F CB 1.149 40.161 39.000 0.020 0.000 1.060 298 F HN -0.110 nan 8.300 nan 0.000 0.576 299 V N -2.356 117.608 119.914 0.083 0.000 2.960 299 V HA 0.690 4.810 4.120 -0.000 0.000 0.315 299 V C -0.821 175.281 176.094 0.013 0.000 1.087 299 V CA -0.821 61.505 62.300 0.043 0.000 0.982 299 V CB 2.356 34.194 31.823 0.024 0.000 1.039 299 V HN 0.058 nan 8.190 nan 0.000 0.437 300 E N 1.467 121.676 120.200 0.014 0.000 2.331 300 E HA 0.431 4.781 4.350 -0.000 0.000 0.275 300 E C -0.788 175.818 176.600 0.011 0.000 0.895 300 E CA -0.753 55.651 56.400 0.007 0.000 0.753 300 E CB 1.371 31.075 29.700 0.008 0.000 1.216 300 E HN 0.908 nan 8.360 nan 0.000 0.434 301 N N 2.679 121.385 118.700 0.009 0.000 2.727 301 N HA -0.160 4.580 4.740 -0.000 0.000 0.249 301 N C -1.415 174.109 175.510 0.022 0.000 1.048 301 N CA 1.068 54.127 53.050 0.014 0.000 0.714 301 N CB -0.540 37.956 38.487 0.014 0.000 0.959 301 N HN 0.398 nan 8.380 nan 0.000 0.544 302 K N 0.630 121.044 120.400 0.022 0.000 2.378 302 K HA 0.341 4.661 4.320 -0.000 0.000 0.252 302 K C 0.227 176.845 176.600 0.030 0.000 0.931 302 K CA -0.529 55.778 56.287 0.033 0.000 0.794 302 K CB 2.548 35.070 32.500 0.038 0.000 1.181 302 K HN 0.139 nan 8.250 nan 0.000 0.425 303 R N 2.387 122.909 120.500 0.036 0.000 2.207 303 R HA 0.338 4.678 4.340 -0.000 0.000 0.334 303 R C -0.942 175.358 176.300 0.000 0.000 1.013 303 R CA -0.429 55.683 56.100 0.021 0.000 0.858 303 R CB 0.709 31.025 30.300 0.027 0.000 1.094 303 R HN 0.275 nan 8.270 nan 0.000 0.457 304 V N 4.358 124.259 119.914 -0.020 0.000 2.370 304 V HA 0.285 4.405 4.120 -0.000 0.000 0.283 304 V C -0.113 175.884 176.094 -0.160 0.000 1.023 304 V CA -0.489 61.780 62.300 -0.053 0.000 0.857 304 V CB 1.805 33.651 31.823 0.038 0.000 0.985 304 V HN 0.779 nan 8.190 nan 0.000 0.443 305 T N 5.605 119.915 114.554 -0.407 0.000 2.779 305 T HA 0.448 4.798 4.350 -0.000 0.000 0.280 305 T C -0.307 174.141 174.700 -0.420 0.000 0.987 305 T CA -0.704 61.096 62.100 -0.499 0.000 0.966 305 T CB 0.893 69.204 68.868 -0.929 0.000 0.933 305 T HN 0.562 nan 8.240 nan 0.000 0.442 306 K N 3.112 123.390 120.400 -0.203 0.000 2.473 306 K HA 0.275 4.595 4.320 -0.000 0.000 0.246 306 K C -0.354 176.191 176.600 -0.092 0.000 1.011 306 K CA -0.629 55.588 56.287 -0.117 0.000 0.984 306 K CB 0.853 33.344 32.500 -0.016 0.000 1.250 306 K HN 0.592 nan 8.250 nan 0.000 0.454 307 D N 0.464 120.816 120.400 -0.080 0.000 2.513 307 D HA -0.003 4.636 4.640 -0.000 0.000 0.222 307 D C -0.124 176.156 176.300 -0.034 0.000 1.210 307 D CA -0.213 53.761 54.000 -0.043 0.000 0.825 307 D CB 0.169 40.971 40.800 0.004 0.000 1.037 307 D HN 0.238 nan 8.370 nan 0.000 0.506 308 N N 0.601 119.264 118.700 -0.061 0.000 2.672 308 N HA 0.228 4.968 4.740 -0.000 0.000 0.295 308 N C -1.045 174.355 175.510 -0.184 0.000 1.924 308 N CA -0.284 52.705 53.050 -0.102 0.000 0.851 308 N CB 0.201 38.627 38.487 -0.101 0.000 1.281 308 N HN 0.026 nan 8.380 nan 0.000 0.494 309 L N 0.508 121.671 121.223 -0.101 0.000 2.466 309 L HA 0.425 4.765 4.340 -0.000 0.000 0.257 309 L C 0.433 177.240 176.870 -0.105 0.000 1.189 309 L CA -0.625 54.181 54.840 -0.057 0.000 0.813 309 L CB 0.292 42.443 42.059 0.153 0.000 1.118 309 L HN 0.115 nan 8.230 nan 0.000 0.471 310 F N 0.609 120.633 119.950 0.123 0.000 2.506 310 F HA 0.162 4.689 4.527 -0.000 0.000 0.351 310 F C -1.482 174.391 175.800 0.123 0.000 1.136 310 F CA -1.506 56.563 58.000 0.114 0.000 1.298 310 F CB -0.591 38.492 39.000 0.138 0.000 1.145 310 F HN 0.255 nan 8.300 nan 0.000 0.593 311 P HA -0.025 nan 4.420 nan 0.000 0.263 311 P C -0.272 177.171 177.300 0.238 0.000 1.175 311 P CA 0.190 63.413 63.100 0.205 0.000 0.761 311 P CB 0.224 32.026 31.700 0.169 0.000 0.794 312 I N 5.281 125.970 120.570 0.198 0.000 2.662 312 I HA 0.027 4.197 4.170 -0.000 0.000 0.285 312 I C -1.719 174.542 176.117 0.241 0.000 1.161 312 I CA -1.501 59.936 61.300 0.228 0.000 1.415 312 I CB -0.137 37.979 38.000 0.193 0.000 1.385 312 I HN 0.226 nan 8.210 nan 0.000 0.552 313 P HA 0.091 nan 4.420 nan 0.000 0.269 313 P C -2.014 175.390 177.300 0.173 0.000 1.215 313 P CA -1.136 62.108 63.100 0.241 0.000 0.780 313 P CB 0.052 31.912 31.700 0.266 0.000 0.898 314 P HA -0.173 nan 4.420 nan 0.000 0.217 314 P C 1.461 178.747 177.300 -0.024 0.000 1.148 314 P CA 0.792 63.921 63.100 0.048 0.000 0.828 314 P CB -0.216 31.495 31.700 0.019 0.000 0.783 315 L N -1.134 120.023 121.223 -0.111 0.000 2.013 315 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 315 L C 2.055 178.688 176.870 -0.396 0.000 1.073 315 L CA 2.088 56.733 54.840 -0.326 0.000 0.753 315 L CB -1.519 40.195 42.059 -0.575 0.000 0.890 315 L HN -0.149 nan 8.230 nan 0.000 0.432 316 F N -0.421 119.487 119.950 -0.070 0.000 2.367 316 F HA 0.037 4.564 4.527 -0.000 0.000 0.298 316 F C 2.528 178.298 175.800 -0.050 0.000 1.094 316 F CA 0.796 58.714 58.000 -0.136 0.000 1.409 316 F CB -0.543 38.403 39.000 -0.089 0.000 1.064 316 F HN 0.015 nan 8.300 nan 0.000 0.528 317 R N -0.371 120.243 120.500 0.190 0.000 2.081 317 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 317 R C 2.087 178.420 176.300 0.055 0.000 1.131 317 R CA 1.873 58.095 56.100 0.203 0.000 0.960 317 R CB -1.041 29.378 30.300 0.199 0.000 0.856 317 R HN 0.189 nan 8.270 nan 0.000 0.436 318 T N 1.526 116.062 114.554 -0.029 0.000 2.708 318 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 318 T C 1.929 176.538 174.700 -0.151 0.000 1.037 318 T CA 1.241 63.284 62.100 -0.094 0.000 1.146 318 T CB -0.160 68.628 68.868 -0.132 0.000 0.865 318 T HN 0.143 nan 8.240 nan 0.000 0.435 319 I N 0.936 121.383 120.570 -0.206 0.000 2.226 319 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 319 I C 2.972 178.952 176.117 -0.228 0.000 1.100 319 I CA 1.186 62.328 61.300 -0.262 0.000 1.374 319 I CB -0.368 37.374 38.000 -0.430 0.000 1.057 319 I HN 0.219 nan 8.210 nan 0.000 0.413 320 Q N 1.132 120.788 119.800 -0.241 0.000 2.084 320 Q HA -0.273 4.067 4.340 -0.000 0.000 0.202 320 Q C 2.010 177.837 176.000 -0.288 0.000 0.978 320 Q CA 1.943 57.519 55.803 -0.379 0.000 0.844 320 Q CB -0.139 28.131 28.738 -0.780 0.000 0.898 320 Q HN 0.577 nan 8.270 nan 0.000 0.426 321 E N -0.596 119.502 120.200 -0.170 0.000 2.051 321 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 321 E C 1.960 178.503 176.600 -0.095 0.000 0.991 321 E CA 0.947 57.288 56.400 -0.098 0.000 0.799 321 E CB 0.183 29.863 29.700 -0.034 0.000 0.748 321 E HN 0.301 nan 8.360 nan 0.000 0.449 322 Q N 0.054 119.788 119.800 -0.109 0.000 2.167 322 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 322 Q C 2.392 178.343 176.000 -0.082 0.000 0.970 322 Q CA 1.651 57.396 55.803 -0.097 0.000 0.855 322 Q CB 0.002 28.660 28.738 -0.134 0.000 0.911 322 Q HN 0.349 nan 8.270 nan 0.000 0.438 323 S N -1.386 114.254 115.700 -0.099 0.000 2.458 323 S HA 0.130 4.599 4.470 -0.000 0.000 0.223 323 S C 1.568 176.120 174.600 -0.080 0.000 1.019 323 S CA 0.819 58.977 58.200 -0.070 0.000 0.937 323 S CB 0.127 63.295 63.200 -0.053 0.000 0.788 323 S HN 0.440 nan 8.310 nan 0.000 0.511 324 G N 1.130 109.857 108.800 -0.121 0.000 2.155 324 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.257 324 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.257 324 G C 0.156 174.964 174.900 -0.153 0.000 0.983 324 G CA 0.463 45.488 45.100 -0.126 0.000 0.676 324 G HN 0.653 nan 8.290 nan 0.000 0.528 325 T N 1.622 116.068 114.554 -0.180 0.000 2.930 325 T HA 0.360 4.709 4.350 -0.000 0.000 0.306 325 T C 0.406 174.949 174.700 -0.260 0.000 1.045 325 T CA -0.003 62.001 62.100 -0.161 0.000 1.134 325 T CB 0.735 69.547 68.868 -0.093 0.000 0.961 325 T HN 0.243 nan 8.240 nan 0.000 0.545 326 D N 1.492 121.801 120.400 -0.152 0.000 2.533 326 D HA -0.032 4.608 4.640 -0.000 0.000 0.236 326 D C 0.663 176.870 176.300 -0.155 0.000 1.137 326 D CA 0.155 54.084 54.000 -0.119 0.000 0.867 326 D CB 0.432 41.219 40.800 -0.022 0.000 1.170 326 D HN 0.650 nan 8.370 nan 0.000 0.474 327 W N 1.417 122.686 121.300 -0.053 0.000 2.325 327 W HA -0.246 4.414 4.660 -0.000 0.000 0.299 327 W C 2.591 178.858 176.519 -0.419 0.000 1.215 327 W CA 1.192 58.446 57.345 -0.152 0.000 1.244 327 W CB -0.523 28.934 29.460 -0.005 0.000 1.140 327 W HN 0.458 nan 8.180 nan 0.000 0.523 328 S N -0.306 115.150 115.700 -0.407 0.000 2.399 328 S HA -0.175 4.294 4.470 -0.000 0.000 0.231 328 S C 0.974 175.615 174.600 0.068 0.000 1.022 328 S CA 1.013 58.971 58.200 -0.404 0.000 0.983 328 S CB -0.406 62.677 63.200 -0.195 0.000 0.803 328 S HN 0.242 nan 8.310 nan 0.000 0.480 332 K N -0.098 120.310 120.400 0.014 0.000 2.361 332 K HA 0.187 4.507 4.320 -0.000 0.000 0.196 332 K C 1.238 177.763 176.600 -0.125 0.000 1.039 332 K CA 1.164 57.405 56.287 -0.076 0.000 1.001 332 K CB 0.672 33.155 32.500 -0.029 0.000 0.795 332 K HN 0.083 nan 8.250 nan 0.000 0.495 333 V N 0.095 119.890 119.914 -0.199 0.000 2.806 333 V HA 0.131 4.251 4.120 -0.000 0.000 0.239 333 V C 0.226 175.995 176.094 -0.541 0.000 1.113 333 V CA 0.591 62.626 62.300 -0.443 0.000 1.137 333 V CB 0.099 31.514 31.823 -0.680 0.000 0.865 333 V HN -0.020 nan 8.190 nan 0.000 0.482 334 F N 1.393 121.265 119.950 -0.129 0.000 2.492 334 F HA 0.484 5.011 4.527 -0.000 0.000 0.327 334 F C 0.621 176.189 175.800 -0.388 0.000 1.079 334 F CA -1.530 56.346 58.000 -0.207 0.000 0.967 334 F CB 0.580 39.438 39.000 -0.236 0.000 1.169 334 F HN 0.175 nan 8.300 nan 0.000 0.472 338 H N -0.733 118.447 119.070 0.184 0.000 2.947 338 H HA 0.727 5.283 4.556 -0.000 0.000 0.354 338 H C -1.524 173.892 175.328 0.146 0.000 1.085 338 H CA -0.724 55.434 56.048 0.184 0.000 1.253 338 H CB 1.834 31.782 29.762 0.310 0.000 1.757 338 H HN 0.130 nan 8.280 nan 0.000 0.523 342 I N 2.591 123.060 120.570 -0.170 0.000 2.378 342 I HA 0.334 4.503 4.170 -0.000 0.000 0.291 342 I C -0.718 175.279 176.117 -0.201 0.000 0.992 342 I CA -0.692 60.548 61.300 -0.101 0.000 1.154 342 I CB 0.313 38.256 38.000 -0.096 0.000 1.315 342 I HN 0.509 nan 8.210 nan 0.000 0.448 343 Y N 6.751 127.034 120.300 -0.028 0.000 2.353 343 Y HA 0.662 5.212 4.550 -0.000 0.000 0.340 343 Y C 0.219 176.115 175.900 -0.006 0.000 0.972 343 Y CA -0.415 57.696 58.100 0.019 0.000 1.157 343 Y CB 1.712 40.207 38.460 0.057 0.000 1.157 343 Y HN 0.460 nan 8.280 nan 0.000 0.495 344 I N 1.338 121.939 120.570 0.052 0.000 2.984 344 I HA 0.690 4.859 4.170 -0.000 0.000 0.303 344 I C -0.913 175.198 176.117 -0.011 0.000 1.381 344 I CA -1.014 60.232 61.300 -0.090 0.000 0.988 344 I CB 1.500 39.456 38.000 -0.075 0.000 1.307 344 I HN 0.638 nan 8.210 nan 0.000 0.460 345 A N 6.772 129.570 122.820 -0.038 0.000 2.520 345 A HA 0.346 4.666 4.320 -0.000 0.000 0.235 345 A C -1.904 175.688 177.584 0.014 0.000 1.065 345 A CA -0.667 51.401 52.037 0.052 0.000 0.764 345 A CB -0.427 18.617 19.000 0.074 0.000 1.002 345 A HN 0.607 nan 8.150 nan 0.000 0.502 346 P HA -0.216 nan 4.420 nan 0.000 0.218 346 P C 1.080 178.336 177.300 -0.073 0.000 1.148 346 P CA 1.604 64.686 63.100 -0.031 0.000 0.822 346 P CB -0.021 31.658 31.700 -0.035 0.000 0.784 347 E N -0.497 119.616 120.200 -0.145 0.000 2.267 347 E HA -0.214 4.136 4.350 -0.000 0.000 0.197 347 E C 1.171 177.598 176.600 -0.289 0.000 0.998 347 E CA 1.229 57.486 56.400 -0.238 0.000 0.830 347 E CB -1.150 28.359 29.700 -0.318 0.000 0.751 347 E HN 0.464 nan 8.360 nan 0.000 0.491 348 H N -0.159 118.891 119.070 -0.034 0.000 2.586 348 H HA 0.403 4.959 4.556 -0.000 0.000 0.273 348 H C 1.813 177.120 175.328 -0.035 0.000 0.997 348 H CA 0.505 56.531 56.048 -0.037 0.000 1.177 348 H CB 0.470 30.199 29.762 -0.054 0.000 1.471 348 H HN 0.303 nan 8.280 nan 0.000 0.538 349 A N 1.202 124.049 122.820 0.045 0.000 1.902 349 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 349 A C 2.314 179.908 177.584 0.017 0.000 1.181 349 A CA 1.839 53.886 52.037 0.017 0.000 0.623 349 A CB -0.181 18.812 19.000 -0.012 0.000 0.818 349 A HN 0.284 nan 8.150 nan 0.000 0.443 350 E N 0.105 120.313 120.200 0.013 0.000 2.153 350 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 350 E C 1.853 178.471 176.600 0.030 0.000 0.988 350 E CA 1.556 57.964 56.400 0.015 0.000 0.811 350 E CB -0.171 29.532 29.700 0.005 0.000 0.746 350 E HN 0.749 nan 8.360 nan 0.000 0.466 351 E N -0.684 119.543 120.200 0.045 0.000 2.072 351 E HA -0.140 4.209 4.350 -0.000 0.000 0.191 351 E C 2.114 178.742 176.600 0.047 0.000 0.985 351 E CA 1.273 57.703 56.400 0.051 0.000 0.801 351 E CB 0.038 29.781 29.700 0.071 0.000 0.750 351 E HN 0.115 nan 8.360 nan 0.000 0.452 352 V N 1.568 121.506 119.914 0.041 0.000 2.287 352 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 352 V C 2.260 178.382 176.094 0.047 0.000 1.053 352 V CA 1.622 63.940 62.300 0.031 0.000 1.027 352 V CB -0.445 31.381 31.823 0.006 0.000 0.646 352 V HN 0.265 nan 8.190 nan 0.000 0.447 353 I N 0.714 121.308 120.570 0.041 0.000 2.163 353 I HA -0.194 3.976 4.170 -0.000 0.000 0.243 353 I C 2.633 178.790 176.117 0.068 0.000 1.085 353 I CA 1.830 63.163 61.300 0.054 0.000 1.347 353 I CB -0.987 37.036 38.000 0.038 0.000 1.044 353 I HN 0.417 nan 8.210 nan 0.000 0.408 354 G N 1.081 109.914 108.800 0.055 0.000 2.440 354 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 354 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 354 G C 1.696 176.638 174.900 0.071 0.000 1.154 354 G CA 0.717 45.848 45.100 0.051 0.000 0.767 354 G HN 0.326 nan 8.290 nan 0.000 0.552 355 I N 0.664 121.289 120.570 0.092 0.000 2.226 355 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 355 I C 3.022 179.294 176.117 0.258 0.000 1.100 355 I CA 1.371 62.762 61.300 0.153 0.000 1.374 355 I CB -0.241 37.847 38.000 0.147 0.000 1.057 355 I HN 0.281 nan 8.210 nan 0.000 0.413 356 S N 0.763 116.587 115.700 0.206 0.000 2.356 356 S HA -0.194 4.276 4.470 -0.000 0.000 0.223 356 S C 2.041 176.774 174.600 0.223 0.000 1.032 356 S CA 1.418 59.761 58.200 0.238 0.000 1.005 356 S CB -0.111 63.186 63.200 0.163 0.000 0.867 356 S HN 0.314 nan 8.310 nan 0.000 0.449 357 K N 1.073 121.558 120.400 0.141 0.000 2.209 357 K HA -0.055 4.265 4.320 -0.000 0.000 0.204 357 K C 2.437 179.073 176.600 0.060 0.000 1.048 357 K CA 1.360 57.703 56.287 0.093 0.000 0.940 357 K CB -0.297 32.243 32.500 0.066 0.000 0.729 357 K HN 0.611 nan 8.250 nan 0.000 0.451 358 S N 0.421 116.144 115.700 0.039 0.000 2.419 358 S HA -0.125 4.345 4.470 -0.000 0.000 0.233 358 S C 1.397 175.867 174.600 -0.216 0.000 1.016 358 S CA 0.880 59.015 58.200 -0.108 0.000 0.974 358 S CB -0.347 62.743 63.200 -0.183 0.000 0.786 358 S HN 0.203 nan 8.310 nan 0.000 0.492 359 F N 1.943 121.913 119.950 0.032 0.000 2.645 359 F HA 0.453 4.980 4.527 -0.000 0.000 0.300 359 F C 1.803 177.551 175.800 -0.087 0.000 1.115 359 F CA -0.091 57.921 58.000 0.021 0.000 1.355 359 F CB 0.019 39.093 39.000 0.125 0.000 1.026 359 F HN 0.362 nan 8.300 nan 0.000 0.536 360 G N 1.257 110.089 108.800 0.054 0.000 2.153 360 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.252 360 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.252 360 G C 0.113 175.003 174.900 -0.017 0.000 0.994 360 G CA -0.063 45.033 45.100 -0.007 0.000 0.698 360 G HN 0.363 nan 8.290 nan 0.000 0.521 361 I N 1.056 121.649 120.570 0.038 0.000 2.330 361 I HA 0.255 4.425 4.170 -0.000 0.000 0.289 361 I C 0.203 176.354 176.117 0.056 0.000 1.001 361 I CA -0.920 60.395 61.300 0.024 0.000 1.193 361 I CB 1.215 39.261 38.000 0.077 0.000 1.345 361 I HN -0.001 nan 8.210 nan 0.000 0.461 362 D N 5.406 125.807 120.400 0.001 0.000 2.423 362 D HA 0.467 5.107 4.640 -0.000 0.000 0.238 362 D C -0.494 175.906 176.300 0.166 0.000 1.142 362 D CA 0.420 54.457 54.000 0.061 0.000 0.884 362 D CB 1.086 41.896 40.800 0.018 0.000 1.199 362 D HN 0.652 nan 8.370 nan 0.000 0.438 363 A N 2.610 125.616 122.820 0.310 0.000 2.547 363 A HA 0.644 4.964 4.320 -0.000 0.000 0.297 363 A C -1.295 176.422 177.584 0.222 0.000 1.056 363 A CA -0.712 51.522 52.037 0.329 0.000 0.688 363 A CB 1.608 20.705 19.000 0.162 0.000 1.282 363 A HN 0.606 nan 8.150 nan 0.000 0.400 364 Q N 1.040 120.887 119.800 0.079 0.000 2.633 364 Q HA 0.595 4.935 4.340 -0.000 0.000 0.289 364 Q C -1.553 174.349 176.000 -0.164 0.000 0.940 364 Q CA -0.911 54.833 55.803 -0.098 0.000 0.785 364 Q CB 1.091 29.689 28.738 -0.233 0.000 1.467 364 Q HN 0.608 nan 8.270 nan 0.000 0.401 365 I N 2.808 123.297 120.570 -0.135 0.000 2.576 365 I HA -0.018 4.152 4.170 -0.000 0.000 0.288 365 I C 1.394 177.405 176.117 -0.176 0.000 1.126 365 I CA -0.179 61.044 61.300 -0.129 0.000 1.362 365 I CB 0.876 38.837 38.000 -0.066 0.000 1.419 365 I HN 0.640 nan 8.210 nan 0.000 0.533 366 V N 3.422 123.195 119.914 -0.235 0.000 3.406 366 V HA 0.473 4.593 4.120 -0.000 0.000 0.263 366 V C 0.849 176.867 176.094 -0.127 0.000 1.172 366 V CA 0.944 63.096 62.300 -0.248 0.000 1.140 366 V CB -0.645 30.944 31.823 -0.390 0.000 0.784 366 V HN 0.882 nan 8.190 nan 0.000 0.467 367 G N 0.123 108.882 108.800 -0.070 0.000 2.335 367 G HA2 0.543 4.503 3.960 -0.000 0.000 0.291 367 G HA3 0.543 4.503 3.960 -0.000 0.000 0.291 367 G C -1.385 173.574 174.900 0.099 0.000 1.261 367 G CA -0.237 44.841 45.100 -0.037 0.000 0.871 367 G HN 0.944 nan 8.290 nan 0.000 0.491 368 F N -2.288 117.652 119.950 -0.016 0.000 2.773 368 F HA 0.826 5.353 4.527 -0.000 0.000 0.314 368 F C -1.190 174.654 175.800 0.072 0.000 1.160 368 F CA -1.456 56.553 58.000 0.014 0.000 0.920 368 F CB 1.390 40.392 39.000 0.004 0.000 1.323 368 F HN 0.523 nan 8.300 nan 0.000 0.457 369 V N 0.858 120.954 119.914 0.303 0.000 2.656 369 V HA 0.591 4.711 4.120 -0.000 0.000 0.307 369 V C -0.905 175.337 176.094 0.246 0.000 1.051 369 V CA -0.660 61.769 62.300 0.215 0.000 0.893 369 V CB 1.752 33.717 31.823 0.237 0.000 0.999 369 V HN 0.822 nan 8.190 nan 0.000 0.426 370 E N 1.945 122.254 120.200 0.181 0.000 2.266 370 E HA 0.416 4.766 4.350 -0.000 0.000 0.268 370 E C -1.037 175.620 176.600 0.095 0.000 0.879 370 E CA -0.913 55.578 56.400 0.152 0.000 0.762 370 E CB 2.165 31.969 29.700 0.172 0.000 1.199 370 E HN 0.553 nan 8.360 nan 0.000 0.422 371 E N 1.118 121.364 120.200 0.076 0.000 2.452 371 E HA 0.268 4.617 4.350 -0.000 0.000 0.261 371 E C -0.799 175.830 176.600 0.048 0.000 0.987 371 E CA 0.274 56.706 56.400 0.052 0.000 0.926 371 E CB 1.233 30.957 29.700 0.041 0.000 0.934 371 E HN 0.545 nan 8.360 nan 0.000 0.452 372 A N 2.650 125.492 122.820 0.037 0.000 2.593 372 A HA 0.237 4.557 4.320 -0.000 0.000 0.290 372 A C 0.513 178.111 177.584 0.022 0.000 1.126 372 A CA -0.407 51.649 52.037 0.032 0.000 0.695 372 A CB 1.153 20.173 19.000 0.033 0.000 1.290 372 A HN 0.520 nan 8.150 nan 0.000 0.414 373 D N -0.078 120.333 120.400 0.019 0.000 2.149 373 D HA -0.063 4.577 4.640 -0.000 0.000 0.198 373 D C 0.566 176.873 176.300 0.012 0.000 0.990 373 D CA 2.204 56.212 54.000 0.014 0.000 0.839 373 D CB 0.040 40.847 40.800 0.012 0.000 0.948 373 D HN 0.632 nan 8.370 nan 0.000 0.460 374 K N -1.736 118.671 120.400 0.012 0.000 2.555 374 K HA 0.374 4.694 4.320 -0.000 0.000 0.279 374 K C -1.110 175.496 176.600 0.010 0.000 0.986 374 K CA -1.022 55.270 56.287 0.009 0.000 0.880 374 K CB 0.553 33.057 32.500 0.007 0.000 1.474 374 K HN -0.315 nan 8.250 nan 0.000 0.433 375 N N 1.414 120.117 118.700 0.005 0.000 2.458 375 N HA 0.082 4.822 4.740 -0.000 0.000 0.258 375 N C -1.142 174.374 175.510 0.011 0.000 1.219 375 N CA 0.333 53.385 53.050 0.004 0.000 0.902 375 N CB 0.672 39.153 38.487 -0.010 0.000 1.076 375 N HN 0.630 nan 8.380 nan 0.000 0.455 376 E N 1.504 121.715 120.200 0.017 0.000 2.354 376 E HA 0.361 4.711 4.350 -0.000 0.000 0.283 376 E C -1.922 174.700 176.600 0.037 0.000 0.938 376 E CA -0.696 55.721 56.400 0.029 0.000 0.777 376 E CB 1.289 31.001 29.700 0.020 0.000 1.222 376 E HN 0.305 nan 8.360 nan 0.000 0.423 377 L N 5.442 126.712 121.223 0.079 0.000 2.333 377 L HA 0.621 4.961 4.340 -0.000 0.000 0.280 377 L C -1.643 175.310 176.870 0.137 0.000 1.004 377 L CA -0.377 54.523 54.840 0.100 0.000 0.820 377 L CB 1.417 43.554 42.059 0.129 0.000 1.247 377 L HN 0.580 nan 8.230 nan 0.000 0.416 378 I N 6.373 126.976 120.570 0.055 0.000 2.418 378 I HA 0.416 4.586 4.170 -0.000 0.000 0.287 378 I C -0.712 175.413 176.117 0.014 0.000 1.008 378 I CA -0.379 60.937 61.300 0.026 0.000 1.104 378 I CB 1.700 39.673 38.000 -0.044 0.000 1.264 378 I HN 0.496 nan 8.210 nan 0.000 0.438 379 I N 6.125 126.732 120.570 0.063 0.000 2.330 379 I HA 0.267 4.437 4.170 -0.000 0.000 0.289 379 I C -0.185 175.863 176.117 -0.115 0.000 1.001 379 I CA -0.551 60.743 61.300 -0.011 0.000 1.193 379 I CB 1.194 39.202 38.000 0.014 0.000 1.345 379 I HN 0.464 nan 8.210 nan 0.000 0.461 380 E N 5.978 126.099 120.200 -0.131 0.000 2.063 380 E HA 0.288 4.638 4.350 -0.000 0.000 0.265 380 E C -0.544 175.975 176.600 -0.135 0.000 0.919 380 E CA -0.229 56.073 56.400 -0.163 0.000 0.756 380 E CB 1.774 31.408 29.700 -0.110 0.000 1.120 380 E HN 0.667 nan 8.360 nan 0.000 0.414 381 S N 1.102 116.704 115.700 -0.163 0.000 2.726 381 S HA 0.204 4.674 4.470 -0.000 0.000 0.308 381 S C 1.142 175.693 174.600 -0.081 0.000 1.115 381 S CA -0.677 57.486 58.200 -0.060 0.000 0.965 381 S CB 1.528 64.765 63.200 0.062 0.000 1.145 381 S HN 0.487 nan 8.310 nan 0.000 0.532 382 E N 0.291 120.464 120.200 -0.045 0.000 2.267 382 E HA -0.145 4.205 4.350 -0.000 0.000 0.197 382 E C 0.740 177.252 176.600 -0.146 0.000 0.998 382 E CA 0.822 57.175 56.400 -0.078 0.000 0.830 382 E CB -0.182 29.488 29.700 -0.051 0.000 0.751 382 E HN 0.415 nan 8.360 nan 0.000 0.491 383 K N 0.652 120.935 120.400 -0.195 0.000 2.374 383 K HA 0.260 4.580 4.320 -0.000 0.000 0.196 383 K C 0.639 177.156 176.600 -0.139 0.000 1.023 383 K CA 0.696 56.791 56.287 -0.320 0.000 1.103 383 K CB 1.424 33.379 32.500 -0.908 0.000 0.848 383 K HN 0.297 nan 8.250 nan 0.000 0.528 384 G N 1.124 109.767 108.800 -0.262 0.000 2.346 384 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.294 384 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.294 384 G C -1.731 172.581 174.900 -0.980 0.000 1.294 384 G CA -1.048 43.744 45.100 -0.514 0.000 0.962 384 G HN 0.105 nan 8.290 nan 0.000 0.508 385 R N -0.382 119.544 120.500 -0.957 0.000 2.338 385 R HA 0.718 5.058 4.340 -0.000 0.000 0.317 385 R C -1.329 174.410 176.300 -0.935 0.000 0.968 385 R CA -0.639 54.998 56.100 -0.771 0.000 0.849 385 R CB 0.487 30.568 30.300 -0.365 0.000 1.128 385 R HN 0.327 nan 8.270 nan 0.000 0.448 386 F N 1.887 121.775 119.950 -0.104 0.000 2.540 386 F HA 0.381 4.908 4.527 -0.000 0.000 0.317 386 F C 0.257 175.899 175.800 -0.263 0.000 1.104 386 F CA -0.738 57.149 58.000 -0.188 0.000 0.913 386 F CB 2.349 41.285 39.000 -0.106 0.000 1.170 386 F HN 0.463 nan 8.300 nan 0.000 0.450 387 T N -0.715 113.668 114.554 -0.285 0.000 2.908 387 T HA 0.843 5.193 4.350 -0.000 0.000 0.290 387 T C -1.303 173.107 174.700 -0.484 0.000 1.034 387 T CA -0.628 61.340 62.100 -0.221 0.000 1.010 387 T CB 1.782 70.594 68.868 -0.094 0.000 1.068 387 T HN 0.429 nan 8.240 nan 0.000 0.481 388 Y N 0.000 120.320 120.300 0.033 0.000 2.660 388 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 388 Y CA 0.000 58.111 58.100 0.019 0.000 1.940 388 Y CB 0.000 38.471 38.460 0.018 0.000 1.050 388 Y HN 0.000 nan 8.280 nan 0.000 0.758